Chain for ala2, 22 atoms Ansatz in the gamessUS: ! AlanineDipeptide --- quapp ! $CONTRL SCFTYP=RHF NZVAR=60 exetyp=ginvr nprint=1 runtyp=optimize coord=zmt $END $SYSTEM TIMLIM=8 MEMORY=8400000 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=0 $END $statpt hess=calc nstep=1 dxmax=0.000001 nprt=-2 npun=3 IFREEZ=6,60 $END $force METHOD=analytic PRTIFC=.true. $END ! $DFT DFTTYP=B3LYP $END $DATA AlanineDipeptide CHASS atom numbers C1 h c 1 ch2 c 2 cc3 1 cch3 o 3 oc4 2 occ4 1 64.0 h 2 hc5 3 hcc5 4 dih5 h 2 hc6 3 hcc6 4 dih6 n 3 nc7 2 ncc7 1 dih7 c 7 cn8 3 cnc8 2 dih8 c 8 cc9 7 ccn9 3 dih9 o 9 oc10 8 occ10 7 dih10 h 8 hc11 7 hcn11 3 dih11 h 7 hn12 3 hnc12 2 dih12 c 8 cc13 7 ccn13 3 dih13 h 13 hc14 8 hcc14 7 dih14 h 13 hc15 8 hcc15 7 dih15 h 13 hc16 8 hcc16 7 dih16 n 9 nc17 8 ncc17 7 dih17 c 17 cn18 9 cnc18 8 dih18 h 18 hc19 17 hcn19 9 dih19 h 17 hn20 9 hnc20 8 dih20 h 18 hc21 17 hcn21 9 dih21 h 18 hc22 17 hcn22 9 -119.0 Nodes L = 30 threshold eps = 0.000100000012 Yb is 1.0824277000 1.5041035000 108.9393764000 1.2336554000 121.4237510000 1.0815104000 108.9828762000 -54.4766702000 1.0806111000 113.0422232000 -176.1337661000 1.3478939000 116.7102861000 -117.0173906000 1.4472275000 122.2784626000 178.5971638000 1.5199779000 107.3586612000 200.8000000000 1.2330352000 120.8963310000 -20.0267815000 1.0826130000 108.3873125000 -40.7960412000 0.9943459000 121.6857704000 1.0037894000 1.5382857000 111.8784110000 79.2805981000 1.0802607000 108.9718364000 -59.0722109000 1.0828996000 110.1887461000 -178.7250800000 1.0837969000 111.4801977000 60.5890651000 1.3456842000 116.0173501000 -198.8000000000 1.4547414000 123.1989356000 177.3724403000 1.0820187000 110.4666687000 123.0118756000 0.9921045000 118.8949014000 -3.1470573000 1.0769801000 108.4811189000 3.6089532000 1.0825115000 110.8710581000 Ye is 1.0824925000 1.5041591000 108.7420238000 1.2364992000 120.4795872000 1.0810508000 108.8989664000 -52.7089335000 1.0806060000 113.3924160000 -174.5691435000 1.3484522000 116.8330026000 -115.8573313000 1.4690881000 126.9168271000 174.9426412000 1.5288467000 113.6424227000 75.3610034000 1.2336713000 118.5840682000 122.8808752000 1.0790342000 105.2016165000 -171.8480389000 0.9915885000 117.5867050000 -4.3945813000 1.5337875000 113.1658766000 -53.7458919000 1.0830906000 109.6492010000 -56.8802873000 1.0830534000 109.3237408000 -175.4784709000 1.0783313000 111.9272100000 63.6920400000 1.3417348000 117.6055854000 -59.2281397000 1.4522351000 122.7674188000 181.4000000000 1.0827931000 110.5632898000 120.5220237000 0.9969068000 118.4951564000 2.0909633000 1.0772389000 108.9256923000 0.8314493000 1.0830524000 110.7099123000 first point ch2 1.0824277 cc3 1.5041035 cch3 108.939376 oc4 1.2336554 occ4 121.423751 hc5 1.0815104 hcc5 108.982876 dih5 -54.4766702 hc6 1.0806111 hcc6 113.042223 dih6 -176.133766 nc7 1.3478939 ncc7 116.710286 dih7 -117.017391 cn8 1.4472275 cnc8 122.278463 dih8 178.597164 cc9 1.5199779 ccn9 107.358661 dih9 200.8 oc10 1.2330352 occ10 120.896331 dih10 -20.0267815 hc11 1.082613 hcn11 108.387312 dih11 -40.7960412 hn12 0.9943459 hnc12 121.68577 dih12 1.0037894 cc13 1.5382857 ccn13 111.878411 dih13 79.2805981 hc14 1.0802607 hcc14 108.971836 dih14 -59.0722109 hc15 1.0828996 hcc15 110.188746 dih15 -178.72508 hc16 1.0837969 hcc16 111.480198 dih16 60.5890651 nc17 1.3456842 ncc17 116.01735 dih17 -198.8 cn18 1.4547414 cnc18 123.198936 dih18 177.37244 hc19 1.0820187 hcn19 110.466669 dih19 123.011876 hn20 0.9921045 hnc20 118.894901 dih20 -3.1470573 hc21 1.0769801 hcn21 108.481119 dih21 3.6089532 hc22 1.0825115 hcn22 110.871058 30 1 0.000100000012 0 58 +++++++++++++++++++++++++++++++++++++++ Step LA = 1 svd of hessian smallest SVD of hessian is 0.000310687361 Product of SVD of hessian is 2.59387824E-37 vector of singular values of hessian 1.1497567663 1.0879957736 0.8171044730 0.8048276710 0.7331153429 0.6203448545 0.5973888865 0.5385565284 0.5311785215 0.5243453168 0.5132950446 0.5056761289 0.4958140457 0.4762843017 0.4604463849 0.4200618703 0.4152177017 0.4066185965 0.4036272814 0.3996864174 0.3948677806 0.3937471178 0.3869516331 0.3800336990 0.3818202641 0.3333439221 0.3742002059 0.3697468301 0.3658136730 0.3477313893 0.3555395991 0.3544138185 0.3540281141 0.3016677910 0.2818385790 0.2735153718 0.2681552255 0.2663086194 0.2611121529 0.2587435516 0.2165126111 0.2078010292 0.2059803989 0.1945643902 0.1905332127 0.1810814268 0.1367945537 0.1486770523 0.1427898121 0.1051529505 0.0911827356 0.0819580441 0.0483276922 0.0298391138 0.0262265614 0.0003106874 0.0055897489 0.0100239117 0.0087535971 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00697958068 Product of SVD of ginv(i,i) is 8.82567699E-14 vector of singular values 2.6711937996 2.1661221927 1.6463806739 0.7987733282 0.3276636394 6.5397541163 5.2447399213 5.0426350897 4.0511231431 3.8659393741 3.7445009684 3.4004439320 3.2949223642 3.0348781002 3.0001611488 2.9207514223 2.7355651527 2.5498449265 2.3592185707 2.0570305493 2.0207114449 1.7552935773 1.6290700722 1.3610532746 1.1578373460 0.9840645075 0.9078400394 0.8957186842 0.7395796307 0.6700769857 0.6065883283 0.5953923613 0.5213595278 0.4813277329 0.4637132926 0.4392534212 0.4183636635 0.4077465838 0.3168676565 0.2940498964 0.2614411488 0.2531487601 0.2507657242 0.2461225715 0.2149924937 0.2003359609 0.1767611902 0.1876441381 0.1951957457 0.1089432308 0.0677451098 0.0459901256 0.0374103372 0.0069795807 0.0244507403 0.0183154189 0.0879057439 0.0821734338 NO svd threshold for gmat !!! Predictor energy before predictor -492.640168 in a.u. absolute in kcal to global Min: -1.88474885 Integrated Reaction Path increases by: 1591.83152 Reaction Path Length (rpl) up to here: 1594.17324 guess point of predictor ch2 1.0824298600 cc3 1.5041053533 cch3 108.9327979800 oc4 1.2337501933 occ4 121.3922788733 hc5 1.0814950800 hcc5 108.9800792067 dih5 -54.4177456433 hc6 1.0806109300 hcc6 113.0538962933 dih6 -176.0816120133 nc7 1.3479125100 ncc7 116.7143766500 dih7 -116.9787219567 cn8 1.4479561867 cnc8 122.4330747500 dih8 178.4753463800 cc9 1.5202735267 ccn9 107.5681199167 dih9 196.6187001133 oc10 1.2330564033 occ10 120.8192555733 dih10 -15.2631929433 hc11 1.0824937067 hcn11 108.2811226333 dih11 -45.1644411233 hn12 0.9942539867 hnc12 121.5491348867 dih12 0.8238437100 cc13 1.5381357600 ccn13 111.9213265200 dih13 74.8463817667 hc14 1.0803550300 hcc14 108.9944152200 dih14 -58.9991467800 hc15 1.0829047267 hcc15 110.1599125900 dih15 -178.6168596967 hc16 1.0836147133 hcc16 111.4950981100 dih16 60.6924975967 nc17 1.3455525533 ncc17 116.0702912767 dih17 -194.1476046567 cn18 1.4546578567 cnc18 123.1845517067 dih18 177.5066922900 hc19 1.0820445133 hcn19 110.4698894033 dih19 122.9288805367 hn20 0.9922645767 hnc20 118.8815765667 dih20 -2.9724566133 hc21 1.0769887267 hcn21 108.4959380133 dih21 3.5163697367 hc22 1.0825295300 hcn22 110.8656865733 Node 2 ITall 1 30 2 0.000100000012 1 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 2 svd of hessian smallest SVD of hessian is 0.000302513838 Product of SVD of hessian is 3.65959587E-37 vector of singular values of hessian 1.1554993122 1.0880075158 0.8186631837 0.8054259694 0.7664669769 0.6256418238 0.5985766030 0.5382216982 0.5321934888 0.5210213624 0.5130264076 0.5062225224 0.4962226992 0.4770109980 0.4603107380 0.4249639724 0.4152237958 0.4067216417 0.4048191723 0.3992940117 0.3948722364 0.3937408845 0.3887900629 0.3801064379 0.3817710489 0.3749820163 0.3705738800 0.3676652612 0.3358117336 0.3481969209 0.3553095121 0.3544057993 0.3536490723 0.3020610760 0.2823252077 0.2735879373 0.2689894502 0.2662168945 0.2611042566 0.2597329681 0.2181761997 0.2078945944 0.2056071103 0.1963695927 0.1898342405 0.1812145961 0.1369010388 0.1506300982 0.1433376048 0.1055299043 0.0920726086 0.0819543749 0.0484596654 0.0298007476 0.0266673763 0.0003025138 0.0065537506 0.0104872008 0.0089692596 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.0067074335 Product of SVD of ginv(i,i) is 8.04418458E-14 vector of singular values 2.6707563956 2.1661555859 1.6467862971 0.7985768952 0.3276069156 6.6121886208 5.2217562244 4.9952624429 4.0658031380 3.8638739723 3.7397517202 3.3959569359 3.2916543423 3.0350556035 2.9980489677 2.9034519780 2.7350542945 2.5544686671 2.3654034586 2.0438995913 2.0183037613 1.7508913106 1.6299196057 1.3619812000 1.1559416510 0.9880004430 0.9080960902 0.8915477946 0.7376663193 0.6685521591 0.6026269855 0.5938864736 0.5193034282 0.4788849377 0.4598953921 0.4337841200 0.4174549162 0.4052975436 0.3173323460 0.2940697001 0.2617200759 0.2532661991 0.2505320235 0.2459594079 0.2160616857 0.1753511772 0.1879579258 0.1978919432 0.1952133187 0.1089853736 0.0872634528 0.0817657412 0.0673896431 0.0467997857 0.0383881083 0.0067074335 0.0248228350 0.0180766948 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 2 ITall = 1+ 0 *** NT Routine for ProjGrad=zero *** Ndim = 58 X is 1.0824298600 1.5041053533 108.9327979800 1.2337501933 121.3922788733 1.0814950800 108.9800792067 -54.4177456433 1.0806109300 113.0538962933 -176.0816120133 1.3479125100 116.7143766500 -116.9787219567 1.4479561867 122.4330747500 178.4753463800 1.5202735267 107.5681199167 196.6187001133 1.2330564033 120.8192555733 -15.2631929433 1.0824937067 108.2811226333 -45.1644411233 0.9942539867 121.5491348867 0.8238437100 1.5381357600 111.9213265200 74.8463817667 1.0803550300 108.9944152200 -58.9991467800 1.0829047267 110.1599125900 -178.6168596967 1.0836147133 111.4950981100 60.6924975967 1.3455525533 116.0702912767 -194.1476046567 1.4546578567 123.1845517067 177.5066922900 1.0820445133 110.4698894033 122.9288805367 0.9922645767 118.8815765667 -2.9724566133 1.0769887267 108.4959380133 3.5163697367 1.0825295300 110.8656865733 IFLAG is 0 first told is 0.0000232903 0.0000199833 -0.0006551212 0.0010221140 -0.0031341961 -0.0001651887 -0.0002785425 0.0058680850 -0.0000018330 0.0011624814 0.0051938382 0.0002006634 0.0004073632 0.0038508713 0.0078571047 0.0153972689 -0.0121313595 0.0031876113 0.0208592415 -0.4164006420 0.0002286258 -0.0076756650 0.4743886798 -0.0012862866 -0.0105750675 -0.4350332628 -0.0009910602 -0.0136070402 -0.0179201451 -0.0016167364 0.0042738025 -0.4415876828 0.0010171184 0.0022485436 0.0072761934 0.0000552789 -0.0028714257 0.0107772714 -0.0019644382 0.0014838783 0.0103004710 -0.0014194878 0.0052722217 0.4633153470 -0.0009008103 -0.0014324403 0.0133696736 0.0002783333 0.0003207383 -0.0082651803 0.0017260359 -0.0013269723 0.0173878555 0.0000930179 0.0014757823 -0.0092200547 0.0001944095 -0.0005349311 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.746755058 energy= -492.640038 gradient is -0.0000503000 -0.0001746000 -0.0003382000 -0.0001313000 0.0004797000 0.0004822000 -0.0011703000 -0.0026976000 -0.0004316000 0.0015735000 -0.0023481000 0.0003188000 0.0004161000 -0.0045184000 0.0001486000 -0.0002548000 -0.0018061000 -0.0002895000 0.0029106000 -0.0012737000 -0.0000539000 -0.0018932000 0.0001728000 -0.0006919000 -0.0019709000 -0.0008467000 -0.0001739000 -0.0003645000 -0.0004815000 -0.0003591000 -0.0010454000 -0.0000135000 0.0005514000 0.0000460000 0.0025908000 -0.0006290000 -0.0055108000 -0.0012922000 0.0005619000 0.0051270000 -0.0017322000 0.0000359000 -0.0007170000 0.0011919000 -0.0000615000 0.0003035000 -0.0000573000 -0.0011025000 0.0028261000 0.0054090000 0.0002462000 -0.0003033000 -0.0000061000 0.0008005000 -0.0028035000 0.0052658000 -0.0000192000 0.0004244000 Diag of Hessian is 0.3782406000 0.3349217000 0.2560321000 0.8020821000 0.6313095000 0.3807493000 0.2579482000 0.2005368000 0.3801197000 0.2717420000 0.1963554000 0.5391446000 0.6612327000 0.1458770000 0.4013672000 0.4517501000 0.0827473000 0.3272326000 0.5939921000 0.2937827000 0.7996684000 0.7308213000 0.1570748000 0.3721429000 0.3185784000 0.2461996000 0.5327892000 0.3182215000 0.0515717000 0.3058511000 0.4653330000 0.3053350000 0.3845927000 0.2666840000 0.2216411000 0.3746525000 0.2695324000 0.2043422000 0.3741724000 0.2627644000 0.2073969000 0.5495287000 0.6660729000 0.1592231000 0.3878835000 0.4385910000 0.0437125000 0.3737394000 0.2980001000 0.2133393000 0.5383776000 0.3178906000 0.0403399000 0.3938062000 0.2940951000 0.2147385000 0.3728131000 0.2980427000 PES Cartesian grad norm 0.0144254357 projected Cart. grad norm 0.0143744749 ( point ) in bohr,radian 2.0454965678 2.8423479909 1.9012359882 2.3314506364 2.1186949528 2.0437300891 1.9020612012 -0.9497688330 2.0420592873 1.9731627225 -3.0732038819 2.5471862102 2.0370501570 -2.0416638529 2.7362414136 2.1368602677 3.1149824280 2.8729014192 1.8774178627 3.4316436880 2.3301395629 2.1086938096 -0.2663929712 2.0456172206 1.8898621077 -0.7882682024 1.8788682690 2.1214326067 0.0143787853 2.9066561578 1.9533956510 1.3063157950 2.0415757062 1.9023114119 -1.0297293672 2.0463939361 1.9226531784 -3.1174523013 2.0477356167 1.9459565619 1.0592839143 2.5427265371 2.0258087465 -3.3885149361 2.7489057381 2.1499760149 3.0980762248 2.0447683679 1.9280632944 2.1455137112 1.8751088278 2.0748749311 -0.0518791548 2.0352143131 1.8936113434 0.0613722296 2.0456849169 1.9349712582 ginv I,I is 1.9999998832 1.9999998874 0.8371755313 2.0000000441 0.7727067434 2.0000000290 0.8383674303 1.7633602728 1.9999999045 0.8621080411 1.0771967921 1.9999999939 0.6799949221 1.1228541718 2.0000001445 0.7292820099 0.6948916241 1.9999998324 0.5862437811 0.7658621871 1.9999999980 0.7637407405 1.5440870240 1.9999999212 0.8571608769 1.7670511988 1.9999998617 1.0934615357 2.3684768819 1.9999999032 0.5977349158 1.3005288462 1.9999999459 0.8262634333 1.3009698974 2.0000000690 0.8301923560 0.8496612159 2.0000000522 0.8368093744 1.3477983983 2.0000000038 0.6719775305 0.7002224457 2.0000002363 0.7306223172 0.6932425753 2.0000000504 0.8674540458 1.2274508643 2.0000001754 1.0807654406 2.1924768359 2.0000000390 0.8609293597 1.9468471607 1.6815551275 0.8615771695 gmat I,I is 0.5858200859 0.8651416215 1.8005468596 0.6216508979 1.8748231666 0.8489738771 2.7935267604 2.0179547930 0.8208874418 2.7917545933 1.6141261139 1.8077838936 20.9505531746 3.1372985862 2.4655194219 31.5437641597 12.7424393547 4.0053615382 69.9789273182 28.0032301774 0.9379483433 5.0587634144 3.5208616181 0.9432664018 3.7900330292 3.4417121617 0.9274407404 3.3109724082 2.3020782147 3.1393177464 30.3765383918 20.4264314047 0.9224967074 3.7074906792 3.0778634244 0.9073012958 3.7807350878 3.1106937970 0.8624929077 3.7900104624 3.2933609909 3.3771549414 39.3152409365 20.0817668678 2.9596093712 21.7610037338 17.0995096511 0.8696287265 3.5617213436 3.0867077803 0.9105774886 3.2626353072 2.3683778991 0.8561093041 3.9109434426 3.0373266359 1.2401718537 3.8278546528 ginv*gmat I,I is 1.0000000001 1.0000000000 1.0000000000 0.9999999999 0.9999999999 1.0000000002 1.0000000001 1.0000000001 0.9999999999 1.0000000002 1.0000000000 1.0000000006 0.9999999983 0.9999999998 1.0000000003 1.0000000016 1.0000000006 0.9999999993 0.9999999987 0.9999999994 1.0000000000 1.0000000004 0.9999999996 1.0000000000 0.9999999997 1.0000000001 0.9999999999 1.0000000001 0.9999999997 1.0000000001 1.0000000017 0.9999999992 1.0000000001 1.0000000003 1.0000000001 1.0000000001 1.0000000003 1.0000000004 0.9999999999 1.0000000002 0.9999999999 1.0000000000 0.9999999998 1.0000000013 1.0000000001 0.9999999988 0.9999999992 1.0000000001 1.0000000000 1.0000000002 1.0000000001 1.0000000000 1.0000000000 1.0000000000 1.0000000002 1.0000000000 1.0000000000 1.0000000002 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 0.0000000000 0.0000000000 0.0000000001 0.0000000001 0.0000000002 -0.0000000002 0.0000000000 -0.0000000002 1.0000000006 0.0000000002 -0.0000000001 0.0000000005 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.0000000002 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000002 -0.0000000010 -0.0000000008 0.0000000001 -0.0000000002 0.0000000000 0.0000000000 0.0000000001 0.0000000001 -0.0000000001 -0.0000000001 -0.0000000001 0.0000000002 0.0000000002 0.0000000004 0.0000000001 0.0000000002 0.0000000006 0.0000000000 0.0000000000 0.0000000001 0.0000000000 0.0000000001 0.0000000001 0.0000000000 0.0000000001 0.0000000001 0.0000000000 0.0000000002 PES full grad-metric norm 0.0135897001 metric norm of rsel befor normalization 2.30477607 rgeq(I,I) is -0.1153788245 -0.1291089147 0.0190755413 -0.2752822126 -0.0624114320 -0.1235134817 0.1290752478 -0.0471721449 -0.1191612497 -0.0257977875 -0.0168484021 -0.1805169253 0.1588737325 0.0003098072 -0.0966689124 0.0007513012 0.0105606038 -0.0589637541 -0.0006456051 0.0334267620 -0.1662204630 0.0065904053 -0.0361178442 -0.1182345079 -0.0068921570 0.0026794621 -0.1797372007 0.0010506449 0.0025773349 -0.0826602345 -0.0215956682 0.0849635880 -0.1122262485 0.0428706041 -0.0759764044 -0.1068236870 0.0011502721 -0.0739402301 -0.1099273244 -0.0416950551 0.0008474932 -0.1066017707 -0.0111945278 -0.0016919001 -0.0946371564 -0.0034668804 -0.0252637468 -0.1240870896 -0.0423475903 0.0095794903 -0.1682237492 0.0022972593 0.0003110426 -0.1242253139 -0.0398732421 -0.1050414570 -0.1071722558 rgrad is -0.0002837263 -0.0002832619 -0.0003602415 0.0005233181 0.0040911015 -0.0032614211 -0.0045121995 -0.0027733816 0.0021511468 -0.0023998781 0.0005748618 -0.0011183213 -0.0020765421 0.0024005541 0.0004333501 -0.0040481505 -0.0011559007 0.0008311142 0.0001385805 0.0011484133 -0.0003151397 0.0063429126 -0.0032804815 -0.0005089785 0.0017218905 0.0006273718 -0.0002750999 -0.0022047180 0.0008842056 -0.0030347307 0.0027565147 0.0012257147 0.0002568125 -0.0011404315 0.0004613921 -0.0028531666 0.0000761687 -0.0008151793 0.0030186635 -0.0004448251 -0.0024385749 0.0002472803 -0.0041003154 -0.0004281374 0.0011395864 -0.0019085623 0.0003496186 -0.0018651908 0.0073687321 0.0014153301 -0.0003543048 0.0115712289 0.0015602502 -0.0016116072 0.0112532466 -0.0020458505 0.0036671750 projected rgnorm 0.023823941 tang is 0.0008012357 -0.0005946937 -0.0024258315 -0.0006074295 0.0037833147 -0.0006212867 0.0023729690 -0.0006058960 -0.0003477258 0.0004561738 -0.0031701268 0.0005036435 -0.0008125381 0.0097522128 -0.0011355004 -0.0047291121 -0.0386483103 -0.0029497168 0.0009922395 0.1355404600 -0.0000693389 -0.0017248622 -0.1051751515 -0.0022643691 -0.0084605119 0.1386045311 -0.0004758207 0.0014692919 -0.0192699640 -0.0007134820 0.0030667374 0.1338266539 0.0018251544 0.0007168484 -0.0127721293 0.0007022829 -0.0008806280 -0.0142263501 -0.0002500480 0.0008728276 -0.0136471319 -0.0004387103 -0.0003543991 -0.1059570922 -0.0007537148 -0.0001672046 0.0244390019 -0.0004397780 -0.0030023097 -0.0003965460 0.0003202004 -0.0010808604 -0.0040855730 -0.0001959790 0.0008985066 0.0026995436 0.0006231623 0.0032012755 tang*gmat*told is -3.29306897 tcov is 0.0002396908 -0.0002674349 0.0019667877 -0.0006291665 -0.0048864920 0.1521386719 -0.1507420311 -0.2525717617 0.0365371967 -0.0212519502 0.4483797914 0.2157920668 0.8390292971 -0.6221935366 0.1650701258 -0.8908833600 1.5071206046 0.2053010207 2.5851491245 -2.4427031876 0.0180157042 0.0800162093 0.7231407606 0.0985754699 -0.1240687139 -0.2253472163 0.0281790566 -0.0591140350 0.5554922613 -0.6158908425 0.1606988570 -0.5327150282 -0.0214847824 -0.3284641592 -0.0066455086 -0.0388744772 -0.2916101006 0.1546974976 -0.1000146185 -0.2630390667 0.0401203765 0.2890059070 -0.7772548184 3.4734960071 0.1335430787 0.7725083731 -1.8812079128 -0.1316208541 0.3085767251 0.5049407114 -0.0231478338 0.0613647239 0.3992800777 0.0151678342 0.0531104226 -0.0539934037 0.2286359876 -0.2298361223 delta von pred-step 0.0607767541 step-norm of corrector 0.280601382 dstep is 0.0002115329 0.0001874802 0.0011793247 0.0001068677 -0.0010799291 -0.0002141844 -0.0012524206 0.0254155182 -0.0000343844 -0.0001526154 0.0265779323 -0.0004316397 0.0009257495 0.0217816554 -0.0009981475 -0.0012942082 0.0254258609 0.0008601902 -0.0033853163 -0.0226070201 -0.0001117344 0.0031971160 -0.0176807742 0.0016879768 0.0077883960 -0.0198976466 0.0005019807 0.0026319541 0.0088834737 0.0010134859 -0.0027784492 -0.0160224464 -0.0013210516 -0.0004270185 -0.0016204206 0.0009892154 0.0235110452 -0.0024695984 -0.0015659554 -0.0240586114 -0.0017345657 0.0006286775 -0.0019522649 -0.0124360023 0.0003769431 0.0011518878 -0.0228321401 -0.0003840179 0.0051518310 -0.0508721895 -0.0003576800 0.0003741063 -0.0076005967 -0.0006391206 -0.0000803637 -0.0527897469 0.0000941430 -0.0047702621 dNewtonStep norm whould be: 0.639942085 +++++++++++++++++++++++++++++++++++++++ Step LA = 2 svd of hessian smallest SVD of hessian is 0.000124584523 Product of SVD of hessian is 2.34098312E-37 vector of singular values of hessian 1.1547540195 1.0882503628 0.8176005074 0.8047832608 0.7589384761 0.6285729236 0.5975117840 0.5387540354 0.5309451454 0.5231083763 0.5150794123 0.5074672769 0.4956865298 0.4765142919 0.4605720080 0.4247502261 0.4131359401 0.4067021023 0.4036917437 0.4000432988 0.3943707935 0.3942516226 0.3879410772 0.3798247748 0.3819567659 0.3700638657 0.3729256607 0.3662086181 0.3350581777 0.3486567480 0.3556046568 0.3531659553 0.3542610283 0.3022062421 0.2776152321 0.2731358100 0.2661258946 0.2693798829 0.2617818488 0.2604824917 0.2161758804 0.2075809800 0.2044392277 0.1906609181 0.1970027377 0.1814678886 0.1381926774 0.1491539250 0.1440458933 0.1063226560 0.0903496742 0.0821540854 0.0546704267 0.0291490994 0.0285823242 0.0001245845 0.0106492894 0.0088836029 0.0071289299 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00668144124 Product of SVD of ginv(i,i) is 8.13625973E-14 vector of singular values 2.6704165890 2.1662806401 1.6469893200 0.7985176507 0.3275493806 6.6249965824 5.2367259506 5.0040864133 4.0746591512 3.8561138511 3.7417149844 3.3910776254 3.2981672333 3.0350947941 2.9987101423 2.8831419866 2.7379599372 2.5599122359 2.3531377118 2.0461832921 2.0242694219 1.7507450315 1.6313138272 1.3611865926 1.1583152979 0.9872591300 0.9089910583 0.8924629336 0.7403208033 0.6659920033 0.6035355398 0.5910354242 0.5206027805 0.4802790783 0.4594418569 0.4314067947 0.4201224205 0.4053917406 0.3159288821 0.2933214941 0.2615614813 0.2529307800 0.2520977049 0.2468949907 0.2167286208 0.1757366135 0.1875168445 0.1987402001 0.1957037751 0.1093235712 0.0866330373 0.0816778123 0.0677109834 0.0468065835 0.0387175560 0.0066814412 0.0247745588 0.0178935524 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 2 ITall = 1+ 1 X is 1.0825417984 1.5042045635 109.0003683083 1.2338067452 121.3304034934 1.0813817385 108.9083207950 -52.9615437189 1.0805927345 113.0451520778 -174.5588086655 1.3476840962 116.7674181872 -115.7307250290 1.4474279899 122.3589220845 179.9321409022 1.5207287196 107.3741555784 195.3234132715 1.2329972760 121.0024368267 -16.2762266851 1.0833869453 108.7273648524 -46.3044922935 0.9945196234 121.6999347461 1.3328292597 1.5386720735 111.7621331065 73.9283632091 1.0796559598 108.9699488599 -59.0919900417 1.0834281968 111.5069962541 -178.7583572601 1.0827860456 110.1166412165 60.5931143037 1.3458852350 115.9584347402 -194.8601351025 1.4548573263 123.2505500142 176.1985070264 1.0818412998 110.7650675774 120.0141187814 0.9920753007 118.9030112811 -3.4079387234 1.0766505188 108.4913335148 0.4917400405 1.0825793483 110.5923706864 told is read -0.0008012357 0.0005946937 0.0024258315 0.0006074295 -0.0037833147 0.0006212867 -0.0023729690 0.0006058960 0.0003477258 -0.0004561738 0.0031701268 -0.0005036435 0.0008125381 -0.0097522128 0.0011355004 0.0047291121 0.0386483103 0.0029497168 -0.0009922395 -0.1355404600 0.0000693389 0.0017248622 0.1051751515 0.0022643691 0.0084605119 -0.1386045311 0.0004758207 -0.0014692919 0.0192699640 0.0007134820 -0.0030667374 -0.1338266539 -0.0018251544 -0.0007168484 0.0127721293 -0.0007022829 0.0008806280 0.0142263501 0.0002500480 -0.0008728276 0.0136471319 0.0004387103 0.0003543991 0.1059570922 0.0007537148 0.0001672046 -0.0244390019 0.0004397780 0.0030023097 0.0003965460 -0.0003202004 0.0010808604 0.0040855730 0.0001959790 -0.0008985066 -0.0026995436 -0.0006231623 -0.0032012755 Cartesian Rs * told = -0.235462641 energy= -492.640539 gradient is -0.0000052000 0.0000163000 -0.0000607000 -0.0000306000 0.0000076000 -0.0000023000 0.0000889000 0.0000014000 -0.0000305000 -0.0000133000 0.0002210000 0.0000596000 0.0006465000 -0.0005134000 0.0000152000 -0.0007229000 -0.0000147000 0.0001737000 0.0012712000 -0.0016348000 0.0000268000 0.0000770000 0.0000580000 0.0000081000 0.0000018000 -0.0001256000 0.0000220000 0.0000447000 0.0005241000 -0.0002643000 -0.0004749000 -0.0006018000 0.0000203000 -0.0001426000 -0.0000248000 -0.0001350000 -0.0000573000 0.0000169000 -0.0001428000 -0.0000832000 -0.0001171000 0.0001793000 -0.0002244000 0.0007469000 0.0001127000 0.0003402000 -0.0011515000 -0.0001961000 0.0003959000 0.0000633000 0.0000002000 0.0000467000 0.0000440000 -0.0002428000 0.0000634000 -0.0001332000 0.0001052000 -0.0002424000 Diag of Hessian is 0.3780188000 0.3345917000 0.2555654000 0.8017287000 0.6324666000 0.3808509000 0.2580223000 0.2022480000 0.3803550000 0.2715796000 0.1948854000 0.5399113000 0.6621362000 0.1470212000 0.4024974000 0.4561538000 0.0811557000 0.3262197000 0.5908785000 0.2971080000 0.7997158000 0.7290080000 0.1569365000 0.3702659000 0.3180949000 0.2466068000 0.5317599000 0.3186024000 0.0515900000 0.3052099000 0.4615986000 0.3024328000 0.3861031000 0.2656474000 0.2206062000 0.3737522000 0.2656645000 0.2020156000 0.3757708000 0.2659150000 0.2101474000 0.5487126000 0.6621587000 0.1583078000 0.3875688000 0.4330526000 0.0511801000 0.3747873000 0.2972545000 0.2088630000 0.5390210000 0.3174462000 0.0401761000 0.3942121000 0.2936425000 0.2176787000 0.3729076000 0.2990281000 PES Cartesian grad norm 0.00301380214 projected Cart. grad norm 0.00269920815 ( point ) in bohr,radian 2.0457081008 2.8425354710 1.9024153129 2.3315575040 2.1176150237 2.0435159047 1.9008087807 -0.9243533148 2.0420249028 1.9730101072 -3.0466259496 2.5467545706 2.0379759064 -2.0198821975 2.7352432660 2.1355660596 3.1404082889 2.8737616094 1.8740325464 3.4090366678 2.3300278285 2.1118909256 -0.2840737455 2.0473051974 1.8976505037 -0.8081658490 1.8793702497 2.1240645608 0.0232622589 2.9076696437 1.9506172018 1.2902933486 2.0402546547 1.9018843933 -1.0313497878 2.0473831515 1.9461642236 -3.1199218996 2.0461696612 1.9218979505 1.0575493486 2.5433552146 2.0238564817 -3.4009509384 2.7492826811 2.1511279026 3.0752440847 2.0443843499 1.9332151254 2.0946415216 1.8747511479 2.0752490374 -0.0594797514 2.0345751927 1.8935309797 0.0085824828 2.0457790598 1.9302009961 ginv I,I is 2.0000001582 2.0000000455 0.8374088295 1.9999999663 0.7723445809 1.9999997523 0.8380315976 1.7683762367 1.9999997362 0.8620365609 1.0773928666 1.9999998434 0.6803081171 1.1318089541 1.9999997850 0.7293499038 0.6942337332 1.9999999278 0.5854770639 0.7625956549 1.9999999544 0.7644117916 1.5447514802 2.0000000168 0.8591542499 1.7694183609 1.9999999000 1.0941784209 2.3790403002 2.0000000474 0.5971178220 1.3022852583 1.9999998918 0.8266166299 1.2977048554 2.0000001197 0.8368518032 0.8607546160 1.9999998788 0.8298660633 1.3131951642 1.9999998920 0.6711337249 0.6998425133 1.9999999980 0.7306122823 0.6943272892 2.0000000793 0.8692831282 1.2542508015 2.0000000939 1.0809556613 2.1887597188 1.9999998378 0.8611530995 1.9505277327 1.6846545860 0.8612773133 gmat I,I is 0.5859552116 0.8651244426 1.7997721406 0.6215151089 1.8761909455 0.8499876298 2.7934436900 2.0230610454 0.8193308507 2.7885694341 1.6195855760 1.8168268889 21.1163825443 3.1331244100 2.4617687882 32.2785743371 12.6537113572 3.9958241424 70.2820286966 28.0028722680 0.9379189799 5.0580637276 3.5062608277 0.9431080315 3.7930197964 3.4257676957 0.9276393870 3.3144295753 2.2941481982 3.1386237071 30.3571236744 20.5595112014 0.9228279585 3.7019001947 3.0772876510 0.9087014647 3.7726831779 3.0516371201 0.8617780640 3.8013296513 3.3527065203 3.3728493055 39.2565008427 19.8485928434 2.9590651381 21.6470093743 17.3009852201 0.8714529170 3.5618697944 3.0597332373 0.9103838563 3.2602747679 2.3632796143 0.8528679468 3.9065968836 3.0527063275 1.2333312142 3.8074800061 ginv*gmat I,I is 1.0000000000 0.9999999999 0.9999999999 1.0000000000 0.9999999999 1.0000000001 0.9999999999 1.0000000000 1.0000000001 0.9999999999 0.9999999998 1.0000000002 1.0000000004 1.0000000002 1.0000000001 0.9999999996 1.0000000003 1.0000000003 0.9999999992 1.0000000013 1.0000000001 1.0000000002 1.0000000002 0.9999999999 1.0000000002 1.0000000001 0.9999999998 1.0000000002 1.0000000002 1.0000000003 1.0000000017 1.0000000012 0.9999999999 0.9999999999 1.0000000001 1.0000000001 0.9999999997 0.9999999999 1.0000000000 0.9999999998 1.0000000002 0.9999999998 1.0000000044 1.0000000007 1.0000000001 1.0000000006 0.9999999985 1.0000000000 0.9999999996 0.9999999998 1.0000000001 1.0000000003 0.9999999996 1.0000000000 1.0000000000 0.9999999997 0.9999999999 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000000 0.0000000002 0.0000000000 0.0000000002 -0.0000000001 0.0000000004 0.0000000014 -0.0000000003 0.0000000002 -0.0000000020 1.0000000003 -0.0000000002 0.0000000044 -0.0000000016 0.0000000000 0.0000000000 -0.0000000004 0.0000000001 -0.0000000003 -0.0000000004 0.0000000000 -0.0000000003 0.0000000001 -0.0000000005 0.0000000008 0.0000000013 -0.0000000002 -0.0000000002 -0.0000000001 0.0000000000 -0.0000000002 -0.0000000003 0.0000000000 -0.0000000003 0.0000000002 0.0000000002 -0.0000000030 0.0000000008 -0.0000000001 0.0000000015 -0.0000000007 0.0000000000 -0.0000000001 0.0000000002 0.0000000000 -0.0000000001 0.0000000001 -0.0000000001 0.0000000001 -0.0000000001 0.0000000001 -0.0000000003 PES full grad-metric norm 0.00077056191 metric norm of rsel befor normalization 2.28325714 rgeq(I,I) is -0.1157861042 -0.1290809479 0.0191905437 -0.2749031537 -0.0698176168 -0.1249143423 0.1304090494 -0.0487164941 -0.1180933444 -0.0225802503 -0.0177226371 -0.1815204269 0.1677540861 0.0014270983 -0.0963200175 0.0043376955 0.0094089288 -0.0581778469 -0.0001178770 0.0351812563 -0.1665105145 0.0062854962 -0.0349407369 -0.1178484923 -0.0069396997 0.0027514783 -0.1795468897 0.0007827630 0.0022051040 -0.0833638853 -0.0220931798 0.0852747629 -0.1127089718 0.0422994229 -0.0745956669 -0.1069749108 0.0009275580 -0.0743803747 -0.1099928808 -0.0416508557 0.0010398268 -0.1062914944 -0.0105990386 -0.0028098039 -0.0953247622 -0.0068598197 -0.0228278190 -0.1238588151 -0.0443890130 0.0090770932 -0.1684431853 0.0041134092 0.0010508638 -0.1249917181 -0.0389743716 -0.1075043220 -0.1063407076 projected rgnorm 0.0007251428 tang is 0.0001390692 -0.0003689608 -0.0022343610 -0.0003901697 0.0032203266 -0.0002926753 0.0027029477 -0.0010396254 -0.0001214394 -0.0002312137 -0.0043621269 0.0000168314 -0.0012636568 0.0095146921 -0.0009905931 -0.0037094253 -0.0400623407 -0.0031877119 0.0004354160 0.1314917757 0.0001336215 -0.0027094208 -0.1131335138 -0.0022972591 -0.0085722518 0.1352551523 -0.0005374935 0.0010387683 -0.0238837421 -0.0008104449 0.0032483744 0.1310663953 0.0017486160 0.0005292416 -0.0034272961 0.0007176816 -0.0013675899 -0.0037603087 -0.0000616797 0.0011633965 -0.0037429913 -0.0005453295 0.0007853318 -0.1121490347 -0.0004478874 -0.0011346410 0.0147876572 0.0001547203 -0.0016579926 -0.0014126667 0.0002516573 -0.0006022150 -0.0071892614 0.0000778889 -0.0009916738 0.0004757507 -0.0005304501 0.0020439859 tang*gmat*told is -0.98996063 tcov is 0.0005482876 -0.0001657146 0.0020619292 -0.0006059020 -0.0041403819 0.1466417150 -0.1493486803 -0.2787152203 0.0490893231 -0.0336239370 0.4560350745 0.1976331790 0.7629263491 -0.5866165053 0.1485367024 -0.9018747309 1.5452027886 0.1961022055 2.5166021319 -2.1967105239 0.0197714648 0.0776023277 0.7353814535 0.0951031831 -0.1298785401 -0.2340455296 0.0289010223 -0.0565580913 0.5387280246 -0.6132748735 0.1645878128 -0.6686029531 -0.0168993445 -0.3361618434 -0.0546588805 -0.0422602392 -0.2916803228 0.1232050325 -0.1011631680 -0.2532319635 -0.0061679873 0.2742429844 -0.7790527064 3.5526044321 0.1392102161 0.7269554141 -1.6938078211 -0.1384938684 0.2949040505 0.5085592418 -0.0260106111 0.0589764298 0.4453860583 0.0305668844 0.0396473926 -0.0006463714 0.2205601469 -0.1863606450 delta von pred-step 0.010750865 step-norm of corrector 0.0579041267 dstep is -0.0000121388 -0.0000356410 0.0005334799 0.0000234235 0.0001116040 0.0001262742 -0.0003679104 -0.0000637184 0.0001554852 -0.0002236476 0.0003657027 0.0001597556 -0.0001508615 -0.0006030795 0.0000390617 0.0000005153 0.0006466738 0.0002567875 -0.0002310473 0.0021398311 -0.0000079192 0.0001419257 0.0079213277 0.0001107151 -0.0000656466 0.0009567510 0.0000088213 -0.0001664146 0.0040307484 -0.0000720559 -0.0002038604 0.0005858920 0.0000220608 -0.0006206552 0.0018578168 0.0002266832 0.0004100013 0.0023261755 0.0002505566 0.0003202212 0.0016719725 -0.0000164691 0.0001054621 0.0062841671 0.0000056395 -0.0000292917 0.0096871825 0.0005091358 -0.0015603719 0.0006764081 -0.0000341371 0.0001102786 0.0032201026 0.0005640270 0.0001955109 0.0011129444 -0.0000946025 0.0011415962 dNewtonStep norm whould be: 0.603959071 +++++++++++++++++++++++++++++++++++++++ Step LA = 2 svd of hessian smallest SVD of hessian is 7.85351866E-05 Product of SVD of hessian is 1.54930313E-37 vector of singular values of hessian 1.1561325336 1.0883722572 0.8176635415 0.8048207135 0.7605651014 0.6286106920 0.5976708289 0.5388238264 0.5309137007 0.5228747785 0.5152657978 0.5076320387 0.4957935771 0.4765611324 0.4606841922 0.4249824680 0.4132258047 0.4066668284 0.4036824454 0.4000028567 0.3944039440 0.3938301208 0.3879027347 0.3797139328 0.3814355239 0.3700343608 0.3729420680 0.3663793581 0.3352165676 0.3486935054 0.3555872569 0.3542937094 0.3530182642 0.3025961385 0.2783557934 0.2733126348 0.2661729285 0.2694548161 0.2618672877 0.2606652497 0.2162054562 0.2078100047 0.2045742384 0.1907781935 0.1970640454 0.1816715344 0.1382608760 0.1492544336 0.1442166201 0.1063946636 0.0904747720 0.0824519592 0.0549646095 0.0292027601 0.0286101737 0.0000785352 0.0107199274 0.0089963397 0.0072262174 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00667508958 Product of SVD of ginv(i,i) is 8.0146796E-14 vector of singular values 2.6706984466 2.1663072229 1.6466921807 0.7986857845 0.3275846502 6.6236142212 5.2394371648 4.9996101482 4.0771493859 3.8550595991 3.7397221494 3.3905108726 3.2975594231 3.0351492754 2.9982837570 2.8806257477 2.7399351164 2.5590767496 2.3534814378 2.0461143243 2.0237799873 1.7494207366 1.6312418913 1.3609245343 1.1584638675 0.9879575272 0.9086621887 0.8919713465 0.7401684950 0.6658970012 0.6032585113 0.5906848082 0.5206337667 0.4802402542 0.4589626632 0.4309922379 0.4195629666 0.4049543257 0.3156762759 0.2932517444 0.2615218513 0.2528318733 0.2520358984 0.2465597545 0.2168829775 0.1757422440 0.1874727538 0.1984862648 0.1955628279 0.1091936223 0.0867950929 0.0816169547 0.0675915106 0.0468658327 0.0386746649 0.0066750896 0.0247821466 0.0179017507 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 2 ITall = 1+ 2 X is 1.0825353748 1.5041857031 109.0309344569 1.2338191404 121.3367979299 1.0814485599 108.8872410830 -52.9651945139 1.0806750137 113.0323380140 -174.5378554431 1.3477686352 116.7587744625 -115.7652789377 1.4474486605 122.3589516117 179.9691925821 1.5208646056 107.3609175458 195.4460165648 1.2329930853 121.0105685731 -15.8223680381 1.0834455332 108.7236035812 -46.2496744999 0.9945242914 121.6903998900 1.5637741306 1.5386339432 111.7504527639 73.9619323474 1.0796676339 108.9343879384 -58.9855449824 1.0835481523 111.5304875983 -178.6250772242 1.0829186344 110.1349885375 60.6889112733 1.3458765200 115.9644772714 -194.5000788513 1.4548603106 123.2488717256 176.7535417011 1.0821107228 110.6756648523 120.0528741129 0.9920572361 118.9093297823 -3.2234404324 1.0769489890 108.5025354628 0.5555070579 1.0825292868 110.6577793304 told is read -0.0001390692 0.0003689608 0.0022343610 0.0003901697 -0.0032203266 0.0002926753 -0.0027029477 0.0010396254 0.0001214394 0.0002312137 0.0043621269 -0.0000168314 0.0012636568 -0.0095146921 0.0009905931 0.0037094253 0.0400623407 0.0031877119 -0.0004354160 -0.1314917757 -0.0001336215 0.0027094208 0.1131335138 0.0022972591 0.0085722518 -0.1352551523 0.0005374935 -0.0010387683 0.0238837421 0.0008104449 -0.0032483744 -0.1310663953 -0.0017486160 -0.0005292416 0.0034272961 -0.0007176816 0.0013675899 0.0037603087 0.0000616797 -0.0011633965 0.0037429913 0.0005453295 -0.0007853318 0.1121490347 0.0004478874 0.0011346410 -0.0147876572 -0.0001547203 0.0016579926 0.0014126667 -0.0002516573 0.0006022150 0.0071892614 -0.0000778889 0.0009916738 -0.0004757507 0.0005304501 -0.0020439859 Cartesian Rs * told = -0.229621553 energy= -492.640545 gradient is -0.0000003000 0.0000007000 0.0000003000 -0.0000006000 -0.0000006000 0.0000376000 0.0000360000 0.0000073000 0.0000316000 -0.0000576000 0.0002314000 0.0001420000 0.0005855000 -0.0004693000 0.0000387000 -0.0007097000 0.0001117000 0.0001957000 0.0011034000 -0.0013824000 0.0000126000 0.0000819000 0.0000480000 0.0000266000 0.0000043000 -0.0001462000 0.0000278000 0.0000060000 0.0005277000 -0.0002470000 -0.0005369000 -0.0007214000 0.0000248000 -0.0002327000 -0.0000206000 -0.0000453000 -0.0000399000 0.0000698000 -0.0000424000 -0.0000791000 -0.0001351000 0.0001682000 -0.0001602000 0.0008568000 0.0001061000 0.0003281000 -0.0007683000 -0.0000332000 0.0001266000 0.0001186000 -0.0000085000 0.0000439000 0.0000327000 -0.0000018000 0.0000636000 -0.0000870000 0.0000904000 -0.0000633000 Diag of Hessian is 0.3780381000 0.3346330000 0.2555023000 0.8016508000 0.6324353000 0.3807014000 0.2581354000 0.2023691000 0.3801747000 0.2717489000 0.1950217000 0.5396394000 0.6624113000 0.1471885000 0.4024528000 0.4564467000 0.0813415000 0.3261771000 0.5927817000 0.2970560000 0.7997179000 0.7301309000 0.1568535000 0.3701403000 0.3181027000 0.2467161000 0.5317379000 0.3186526000 0.0516270000 0.3052432000 0.4622645000 0.3023323000 0.3860710000 0.2658194000 0.2207363000 0.3734881000 0.2658261000 0.2020208000 0.3754750000 0.2660778000 0.2102018000 0.5487406000 0.6629406000 0.1588242000 0.3875728000 0.4337227000 0.0516214000 0.3741740000 0.2978968000 0.2094071000 0.5390952000 0.3174162000 0.0401426000 0.3935532000 0.2939933000 0.2180004000 0.3730365000 0.2987294000 PES Cartesian grad norm 0.00267467248 projected Cart. grad norm 0.00234708002 ( point ) in bohr,radian 2.0456959620 2.8424998300 1.9029487928 2.3315809276 2.1177266277 2.0436421789 1.9004408703 -0.9244170332 2.0421803880 1.9727864596 -3.0462602469 2.5469143262 2.0378250450 -2.0204852770 2.7352823278 2.1355665749 3.1410549627 2.8740183968 1.8738014991 3.4111764990 2.3300199092 2.1120328513 -0.2761524177 2.0474159125 1.8975848571 -0.8072090980 1.8793790710 2.1238981461 0.0272930073 2.9075975878 1.9504133413 1.2908792406 2.0402767155 1.9012637382 -1.0294919710 2.0476098346 1.9465742249 -3.1175957242 2.0464202178 1.9222181716 1.0592213212 2.5433387456 2.0239619437 -3.3946667713 2.7492883206 2.1510986110 3.0849312672 2.0448934857 1.9316547535 2.0953179298 1.8747170108 2.0753593160 -0.0562596488 2.0351392198 1.8937264906 0.0096954272 2.0456844573 1.9313425923 ginv I,I is 1.9999999548 1.9999997877 0.8375961703 1.9999997951 0.7723725770 1.9999998398 0.8378532597 1.7679586368 2.0000001587 0.8618903163 1.0773189966 2.0000000767 0.6802321834 1.1318091078 1.9999999628 0.7292919009 0.6942055397 1.9999999413 0.5853622462 0.7627328284 2.0000000696 0.7643940651 1.5454401252 2.0000000735 0.8590649502 1.7694776245 2.0000001204 1.0940604745 2.3779568580 1.9999998732 0.5970752580 1.3017574157 1.9999999578 0.8264215214 1.2971422854 2.0000000706 0.8368753655 0.8608312046 1.9999998465 0.8298504651 1.3127795565 2.0000000821 0.6711104165 0.6994082283 2.0000000670 0.7306089216 0.6939294913 2.0000001325 0.8684931127 1.2525671510 1.9999998856 1.0810258889 2.1893879519 1.9999998872 0.8609188087 1.9504163728 1.6785976870 0.8609813512 gmat I,I is 0.5860214328 0.8651639922 1.7992415817 0.6215363934 1.8760664946 0.8501397192 2.7937639367 2.0237694012 0.8192368963 2.7886194870 1.6206345393 1.8155960221 21.0962637585 3.1320763261 2.4617838182 32.2412238847 12.6701258480 3.9965906068 70.2743714619 28.0153565022 0.9379180302 5.0586916155 3.5058676118 0.9430986672 3.7935602656 3.4266531556 0.9276759562 3.3142776336 2.2947597417 3.1395955666 30.3738178336 20.5494723661 0.9228207492 3.7029420300 3.0788107599 0.9086582305 3.7734330824 3.0509893683 0.8617768925 3.8022407242 3.3529248489 3.3741041593 39.3286486236 19.9019253002 2.9598567744 21.7134873000 17.2584949857 0.8710452393 3.5650408401 3.0678714356 0.9104695052 3.2601765996 2.3638048281 0.8532813285 3.9088308467 3.0527836668 1.2430668412 3.8186401528 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000001 0.9999999999 1.0000000000 1.0000000000 0.9999999999 0.9999999998 1.0000000000 1.0000000001 1.0000000002 0.9999999997 1.0000000021 1.0000000003 1.0000000000 1.0000000031 1.0000000007 1.0000000001 1.0000000020 1.0000000013 1.0000000000 1.0000000002 1.0000000000 0.9999999999 1.0000000000 1.0000000001 1.0000000001 1.0000000001 1.0000000001 1.0000000001 1.0000000007 1.0000000013 1.0000000001 1.0000000002 0.9999999999 1.0000000001 1.0000000000 0.9999999998 1.0000000000 1.0000000003 1.0000000004 0.9999999998 1.0000000006 1.0000000007 0.9999999999 0.9999999984 0.9999999998 1.0000000000 0.9999999996 1.0000000001 1.0000000000 0.9999999998 0.9999999999 1.0000000000 1.0000000001 1.0000000001 0.9999999999 1.0000000002 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 0.0000000000 0.0000000003 0.0000000007 -0.0000000002 0.0000000002 -0.0000000011 1.0000000007 0.0000000000 0.0000000027 -0.0000000006 0.0000000000 0.0000000003 0.0000000000 0.0000000000 0.0000000001 -0.0000000003 0.0000000001 -0.0000000002 0.0000000001 -0.0000000001 -0.0000000003 0.0000000005 -0.0000000001 -0.0000000001 0.0000000001 0.0000000000 -0.0000000001 -0.0000000003 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 -0.0000000011 0.0000000002 0.0000000000 0.0000000006 -0.0000000007 0.0000000000 0.0000000001 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 -0.0000000002 0.0000000000 -0.0000000002 PES full grad-metric norm 0.000561688048 metric norm of rsel befor normalization 2.28372218 rgeq(I,I) is -0.1159777660 -0.1290942074 0.0191817561 -0.2748688299 -0.0698028630 -0.1248676718 0.1304633333 -0.0487541757 -0.1180301737 -0.0225573818 -0.0176989506 -0.1814326679 0.1676044043 0.0015844589 -0.0962940134 0.0042287593 0.0095712689 -0.0580475194 -0.0001226460 0.0344770359 -0.1665099145 0.0061563326 -0.0352379505 -0.1178040728 -0.0068859095 0.0027719697 -0.1795571524 0.0008876589 0.0022837923 -0.0834120720 -0.0220580059 0.0851705229 -0.1126988033 0.0422283997 -0.0745856881 -0.1068900427 0.0010082248 -0.0743542613 -0.1099045861 -0.0416864855 0.0009730858 -0.1063122288 -0.0106262514 -0.0022992767 -0.0952934257 -0.0055883943 -0.0228940681 -0.1236123949 -0.0444050475 0.0087528346 -0.1684648564 0.0033486035 0.0007478942 -0.1247717202 -0.0390108904 -0.1078172988 -0.1053309368 projected rgnorm 1.11926897E-05 tang is 0.0001345906 -0.0003595552 -0.0022446717 -0.0003928191 0.0032300032 -0.0003010396 0.0027333717 -0.0011383110 -0.0001189500 -0.0002564987 -0.0044922990 0.0000089792 -0.0013074254 0.0095094505 -0.0010283673 -0.0036208883 -0.0402263339 -0.0031487005 0.0004025852 0.1314257442 0.0001176652 -0.0026093437 -0.1127362314 -0.0022975213 -0.0085491593 0.1351859774 -0.0005388484 0.0009712122 -0.0240924860 -0.0007718692 0.0033240898 0.1310230351 0.0017426974 0.0005287083 -0.0033903256 0.0007080127 -0.0014086653 -0.0038030791 -0.0000471516 0.0012028434 -0.0037550268 -0.0005290192 0.0007187715 -0.1116290752 -0.0004350138 -0.0011975546 0.0152281569 0.0001798448 -0.0016704129 -0.0011743740 0.0002696613 -0.0006246691 -0.0073387446 0.0000687706 -0.0009645249 0.0007083620 -0.0005146766 0.0020970995 tang*gmat*told is -1.00102581 tcov is 0.0005516735 -0.0001717526 0.0020689265 -0.0006088814 -0.0041557406 0.1471986494 -0.1501199983 -0.2792607467 0.0490252742 -0.0332110004 0.4571178339 0.1982392624 0.7660478649 -0.5874818061 0.1483700853 -0.9090670689 1.5506709128 0.1969037365 2.5409408997 -2.2076620985 0.0207374225 0.0769292462 0.7352408091 0.0951844965 -0.1302958403 -0.2336397097 0.0293705314 -0.0584600391 0.5391395847 -0.6140976014 0.1602784789 -0.6632257376 -0.0170630956 -0.3361335909 -0.0537364381 -0.0424986230 -0.2915237349 0.1228991503 -0.1009548019 -0.2546013671 -0.0057033026 0.2795149547 -0.8130025853 3.5520872012 0.1350600934 0.7697627783 -1.7018178342 -0.1366941086 0.2894253579 0.5112301136 -0.0262880984 0.0566659089 0.4419773050 0.0274200391 0.0444401681 -0.0020118353 0.2240738545 -0.1959478570 Convergence (no ERROR) - go to next Pred, LA= 2 Energy at pes(x*) = -4.92640545E+02 ch2 1.08253537 cc3 1.5041857 cch3 109.030934 oc4 1.23381914 occ4 121.336798 hc5 1.08144856 hcc5 108.887241 dih5 -52.9651945 hc6 1.08067501 hcc6 113.032338 dih6 -174.537855 nc7 1.34776864 ncc7 116.758774 dih7 -115.765279 cn8 1.44744866 cnc8 122.358952 dih8 179.969193 cc9 1.52086461 ccn9 107.360918 dih9 195.446017 oc10 1.23299309 occ10 121.010569 dih10 -15.822368 hc11 1.08344553 hcn11 108.723604 dih11 -46.2496745 hn12 0.994524291 hnc12 121.6904 dih12 1.56377413 cc13 1.53863394 ccn13 111.750453 dih13 73.9619323 hc14 1.07966763 hcc14 108.934388 dih14 -58.985545 hc15 1.08354815 hcc15 111.530488 dih15 -178.625077 hc16 1.08291863 hcc16 110.134989 dih16 60.6889113 nc17 1.34587652 ncc17 115.964477 dih17 -194.500079 cn18 1.45486031 cnc18 123.248872 dih18 176.753542 hc19 1.08211072 hcn19 110.675665 dih19 120.052874 hn20 0.992057236 hnc20 118.90933 dih20 -3.22344043 hc21 1.07694899 hcn21 108.502535 dih21 0.555507058 hc22 1.08252929 hcn22 110.657779 new step of NewtonTrajectory: first Rs is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.4164006409 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.4350332601 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.4415876801 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Predictor energy before predictor -492.640545 in a.u. absolute in kcal to global Min: -2.12114925 guess point of predictor ch2 1.0825337664 cc3 1.5041846868 cch3 109.0208511627 oc4 1.2339114713 occ4 121.3073072655 hc5 1.0814349013 hcc5 108.8877597369 dih5 -52.9581467833 hc6 1.0806725550 hcc6 113.0447810459 dih6 -174.5408355197 nc7 1.3477923836 ncc7 116.7612793763 dih7 -115.7699475450 cn8 1.4481954731 cnc8 122.5162110166 dih8 179.7940235120 cc9 1.5211391223 ccn9 107.5777763471 dih9 191.3065982334 oc10 1.2330165500 occ10 120.9266605393 dih10 -11.0388089423 hc11 1.0832922461 hcn11 108.6016108235 dih11 -50.5793160884 hn12 0.9944227243 hnc12 121.5487191980 dih12 1.3574023541 cc13 1.5384662109 ccn13 111.7994709180 dih13 69.5593034933 hc14 1.0797865138 hcc14 108.9591105899 dih14 -58.9129666409 hc15 1.0835302995 hcc15 111.4527049809 dih15 -178.5165634377 hc16 1.0827613077 hcc16 110.1984642894 dih16 60.7924718529 nc17 1.3457333031 ncc17 116.0211975197 dih17 -189.8350951439 cn18 1.4547695368 cnc18 123.2321906887 dih18 176.9146919264 hc19 1.0821341715 hcn19 110.6715364325 dih19 120.0725935647 hn20 0.9922247178 hnc20 118.8950137627 dih20 -3.0398760379 hc21 1.0769590349 hcn21 108.5171189529 dih21 0.5686686902 hc22 1.0825473255 hcn22 110.6598330624 Node 3 ITall 4 30 3 0.000100000012 4 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 3 svd of hessian smallest SVD of hessian is 7.71743291E-05 Product of SVD of hessian is 1.93949091E-37 vector of singular values of hessian 1.1616500313 1.0952980565 0.8191491693 0.8083612907 0.7986126543 0.6381741067 0.5990945310 0.5385173423 0.5325825062 0.5207653364 0.5154299555 0.5077102803 0.4961627244 0.4776649243 0.4607443796 0.4306502390 0.4132453509 0.4067367381 0.4054585427 0.3994011551 0.3944399390 0.3938358476 0.3894963435 0.3797868617 0.3813919274 0.3739145481 0.3705226637 0.3685095431 0.3381562142 0.3490232410 0.3542570893 0.3555223751 0.3526938828 0.3025777701 0.2792071757 0.2736514372 0.2705656938 0.2660504494 0.2613805247 0.2618186338 0.2187584494 0.2077164533 0.2046337422 0.2001950592 0.1896774648 0.1817382583 0.1383276133 0.1510909989 0.1448619604 0.1062730850 0.0910915415 0.0824401909 0.0548191324 0.0294769236 0.0286025477 0.0000771743 0.0111372370 0.0091580605 0.0076275802 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00645639381 Product of SVD of ginv(i,i) is 7.2846908E-14 vector of singular values 2.6702634983 2.1663355275 1.6471012371 0.7984855556 0.3275286857 6.6912022073 5.2294992756 4.9406242564 4.0927671054 3.8533722046 3.7352898307 3.3866307636 3.2937339648 3.0353821119 2.9966998780 2.8644208730 2.7385569660 2.5647947128 2.3591300276 2.0362135469 2.0183746185 1.7443161434 1.6322330512 1.3623483005 1.1567700126 0.9918162448 0.9088440177 0.8873514017 0.7383163388 0.6647209886 0.5994458963 0.5897786779 0.5184416242 0.4777420193 0.4572336878 0.4262935200 0.4162835354 0.3994624285 0.3161329620 0.2931985926 0.2618367933 0.2518039652 0.2529218736 0.2464917895 0.2179579431 0.1738065449 0.1882739743 0.1960164251 0.1956372365 0.1092289471 0.0876609166 0.0802141245 0.0672517121 0.0479594437 0.0392479610 0.0064563938 0.0251845491 0.0176108240 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 3 ITall = 4+ 0 X is 1.0825337664 1.5041846868 109.0208511627 1.2339114713 121.3073072655 1.0814349013 108.8877597369 -52.9581467833 1.0806725550 113.0447810459 -174.5408355197 1.3477923836 116.7612793763 -115.7699475450 1.4481954731 122.5162110166 179.7940235120 1.5211391223 107.5777763471 191.3065982334 1.2330165500 120.9266605393 -11.0388089423 1.0832922461 108.6016108235 -50.5793160884 0.9944227243 121.5487191980 1.3574023541 1.5384662109 111.7994709180 69.5593034933 1.0797865138 108.9591105899 -58.9129666409 1.0835302995 111.4527049809 -178.5165634377 1.0827613077 110.1984642894 60.7924718529 1.3457333031 116.0211975197 -189.8350951439 1.4547695368 123.2321906887 176.9146919264 1.0821341715 110.6715364325 120.0725935647 0.9922247178 118.8950137627 -3.0398760379 1.0769590349 108.5171189529 0.5686686902 1.0825473255 110.6598330624 IFLAG is 0 told is read -0.0001345906 0.0003595552 0.0022446717 0.0003928191 -0.0032300032 0.0003010396 -0.0027333717 0.0011383110 0.0001189500 0.0002564987 0.0044922990 -0.0000089792 0.0013074254 -0.0095094505 0.0010283673 0.0036208883 0.0402263339 0.0031487005 -0.0004025852 -0.1314257442 -0.0001176652 0.0026093437 0.1127362314 0.0022975213 0.0085491593 -0.1351859774 0.0005388484 -0.0009712122 0.0240924860 0.0007718692 -0.0033240898 -0.1310230351 -0.0017426974 -0.0005287083 0.0033903256 -0.0007080127 0.0014086653 0.0038030791 0.0000471516 -0.0012028434 0.0037550268 0.0005290192 -0.0007187715 0.1116290752 0.0004350138 0.0011975546 -0.0152281569 -0.0001798448 0.0016704129 0.0011743740 -0.0002696613 0.0006246691 0.0073387446 -0.0000687706 0.0009645249 -0.0007083620 0.0005146766 -0.0020970995 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.229518793 energy= -492.64015 gradient is 0.0000030000 -0.0000082000 0.0000332000 -0.0000708000 0.0010953000 0.0000254000 0.0000302000 0.0000022000 0.0000304000 -0.0000465000 0.0002244000 0.0001267000 0.0018202000 -0.0015989000 0.0003354000 -0.0020731000 -0.0011886000 -0.0000776000 0.0044177000 -0.0030331000 -0.0000404000 -0.0013130000 0.0002093000 -0.0007470000 -0.0014854000 -0.0001640000 -0.0001525000 -0.0004042000 0.0005194000 -0.0007507000 -0.0000355000 -0.0016324000 0.0006429000 -0.0004046000 0.0000050000 0.0001005000 -0.0006407000 0.0000956000 -0.0002099000 0.0001251000 -0.0004919000 0.0001313000 -0.0010738000 0.0021150000 0.0000384000 0.0002839000 -0.0010433000 -0.0000342000 0.0000464000 0.0001591000 0.0003437000 -0.0003120000 -0.0001428000 0.0000151000 0.0000881000 -0.0000775000 0.0001168000 0.0000449000 Diag of Hessian is 0.3780371000 0.3346191000 0.2555462000 0.8010209000 0.6346161000 0.3807253000 0.2581350000 0.2023430000 0.3801870000 0.2717391000 0.1949934000 0.5396310000 0.6646040000 0.1486681000 0.4018537000 0.4702835000 0.0826391000 0.3273742000 0.6101764000 0.2959889000 0.7998166000 0.7373365000 0.1561157000 0.3699639000 0.3167294000 0.2443968000 0.5319793000 0.3193650000 0.0519531000 0.3060657000 0.4870071000 0.3124073000 0.3863211000 0.2683164000 0.2237924000 0.3734397000 0.2677710000 0.2016415000 0.3757264000 0.2657031000 0.2091357000 0.5488358000 0.6688077000 0.1619570000 0.3878229000 0.4335037000 0.0510963000 0.3740984000 0.2980701000 0.2094771000 0.5386963000 0.3181098000 0.0406213000 0.3935331000 0.2940799000 0.2179526000 0.3730039000 0.2987972000 PES Cartesian grad norm 0.00763902378 projected Cart. grad norm 0.00712603563 ( point ) in bohr,radian 2.0456929225 2.8424979095 1.9027728061 2.3317554077 2.1172119185 2.0436163678 1.9004499225 -0.9242940271 2.0421757417 1.9730036314 -3.0463122590 2.5469592042 2.0378687640 -2.0205667595 2.7366935995 2.1383112693 3.1379976857 2.8745371583 1.8775863992 3.3389300200 2.3300642511 2.1105683799 -0.1926635615 2.0471262418 1.8954556818 -0.8827755991 1.8791871369 2.1214253516 0.0236911404 2.9072806196 1.9512688695 1.2140388714 2.0405013660 1.9016952298 -1.0282252400 2.0475760977 1.9452166622 -3.1157018013 2.0461229134 1.9233260325 1.0610287943 2.5430681048 2.0249518988 -3.3132474461 2.7491167830 2.1508074720 3.0877438693 2.0449377974 1.9315826990 2.0956620991 1.8750335054 2.0751094544 -0.0530558457 2.0351582038 1.8939810205 0.0099251410 2.0457185455 1.9313784366 ginv I,I is 2.0000000171 2.0000001722 0.8375409732 1.9999999150 0.7721734267 1.9999999190 0.8378701395 1.7668421179 2.0000001962 0.8619619563 1.0769327748 1.9999999554 0.6802302055 1.1316798956 2.0000001007 0.7295881333 0.6956226063 1.9999999946 0.5858642227 0.7584737292 1.9999998800 0.7638870389 1.5538843976 2.0000000758 0.8581613630 1.7453232579 1.9999998818 1.0933038750 2.3700075501 2.0000002168 0.5970129657 1.3398607373 2.0000001786 0.8265048705 1.2985275000 1.9999998403 0.8365337325 0.8599441600 1.9999999143 0.8304199786 1.3145892635 1.9999999301 0.6713234834 0.6948131861 2.0000001799 0.7306645696 0.6936746317 2.0000000895 0.8684863547 1.2521097388 1.9999999455 1.0807951427 2.1905951799 2.0000000756 0.8610350874 1.9503332682 1.6147090190 0.8614166964 gmat I,I is 0.5859943304 0.8651054607 1.7994070558 0.6214697173 1.8767930419 0.8480099425 2.7895436109 2.0256743150 0.8221001874 2.7943701223 1.6127852556 1.8545741667 21.6770447641 3.1441088374 2.4620801383 33.4790081766 12.3017236170 4.0048304405 71.1961968392 28.2163273284 0.9377315075 5.0657834575 3.5025354747 0.9437825406 3.7912468404 3.4185306378 0.9276373723 3.3153082273 2.2961096076 3.1340017649 30.4209335600 20.7555556740 0.9242353032 3.6988514852 3.0763224843 0.9089023149 3.7680299729 3.0606073742 0.8622627794 3.8044026983 3.3550394176 3.3946459493 41.0936881920 19.8396078499 2.9633093836 22.2759514007 16.8403408532 0.8727971121 3.5644115997 3.0858241985 0.9114035151 3.2612232302 2.3687461233 0.8566048833 3.9105048731 3.0423937565 1.3453079967 3.8167118499 ginv*gmat I,I is 1.0000000001 1.0000000001 0.9999999999 1.0000000000 1.0000000001 0.9999999999 0.9999999998 0.9999999997 1.0000000000 0.9999999999 1.0000000001 0.9999999996 0.9999999991 1.0000000000 0.9999999997 0.9999999987 0.9999999988 1.0000000000 0.9999999987 1.0000000002 1.0000000001 1.0000000001 0.9999999999 1.0000000001 1.0000000001 1.0000000005 0.9999999999 1.0000000002 1.0000000000 1.0000000002 0.9999999997 0.9999999996 0.9999999999 1.0000000002 1.0000000001 1.0000000000 1.0000000003 0.9999999999 1.0000000001 1.0000000000 0.9999999998 0.9999999999 1.0000000025 1.0000000004 1.0000000000 1.0000000000 1.0000000004 0.9999999999 1.0000000000 1.0000000001 0.9999999999 0.9999999999 1.0000000000 1.0000000000 0.9999999998 1.0000000002 0.9999999999 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000003 0.0000000003 0.0000000001 -0.0000000004 -0.0000000002 -0.0000000003 -0.0000000012 0.0000000003 -0.0000000003 0.0000000020 0.9999999988 -0.0000000001 -0.0000000043 0.0000000005 0.0000000000 0.0000000001 -0.0000000002 0.0000000001 0.0000000002 0.0000000003 0.0000000000 0.0000000002 0.0000000001 0.0000000005 -0.0000000004 -0.0000000002 0.0000000000 0.0000000002 0.0000000002 0.0000000000 0.0000000004 0.0000000003 0.0000000001 0.0000000002 0.0000000001 -0.0000000005 0.0000000028 -0.0000000019 -0.0000000001 -0.0000000019 0.0000000004 0.0000000000 0.0000000001 -0.0000000004 0.0000000000 0.0000000000 -0.0000000002 0.0000000001 -0.0000000003 -0.0000000001 -0.0000000001 0.0000000001 PES full grad-metric norm 0.00345655993 metric norm of rsel befor normalization 2.27350174 rgeq(I,I) is -0.1159220822 -0.1290554847 0.0191115840 -0.2740516881 -0.0663714763 -0.1248717683 0.1303837714 -0.0487173229 -0.1180304893 -0.0225478117 -0.0176825970 -0.1809097048 0.1667704410 0.0015177614 -0.0961082418 0.0080995164 0.0076237039 -0.0573491487 -0.0001603100 0.0241767714 -0.1661741247 0.0029107652 -0.0378954256 -0.1185563402 -0.0071032454 0.0034201777 -0.1800839167 0.0012332740 0.0024205536 -0.0832710883 -0.0214616822 0.0851082741 -0.1123516390 0.0424274857 -0.0753658805 -0.1068956819 0.0009551807 -0.0737993662 -0.1100286491 -0.0418421062 0.0003956818 -0.1066019756 -0.0071944699 -0.0012791624 -0.0954007332 -0.0053482587 -0.0227816648 -0.1235949118 -0.0443479427 0.0087783560 -0.1682549510 0.0032307836 0.0007787060 -0.1247918190 -0.0389719161 -0.1092234801 -0.1042836993 rgrad is -0.0003972668 -0.0001621368 -0.0004621877 0.0008649252 0.0005769191 -0.0005272857 -0.0011057567 -0.0001415764 -0.0000798252 -0.0002848309 -0.0009361563 0.0002662419 0.0002823241 0.0003673290 0.0008758500 -0.0007115283 -0.0007409920 0.0012006132 0.0001573250 0.0009145061 -0.0012558074 0.0002001872 -0.0006876174 -0.0008410853 0.0008524780 0.0004044225 -0.0001025836 -0.0014769729 0.0003957448 -0.0005007917 -0.0001144972 0.0013572748 0.0001921852 0.0005150220 0.0001745198 -0.0000772524 0.0009687698 -0.0004667497 0.0003638424 0.0003766992 -0.0014816000 0.0006624525 0.0001335613 -0.0003149967 0.0001941318 0.0003603191 0.0002080545 0.0001127721 -0.0002976336 0.0005568797 -0.0003342206 -0.0003758409 0.0000125533 0.0000323867 -0.0002278097 -0.0000860974 0.0000108821 projected rgnorm 0.00468746111 tang is 0.0001431683 -0.0006133376 -0.0022771085 -0.0001849127 0.0044696569 -0.0003094467 0.0030949979 -0.0015144487 -0.0001177604 -0.0005799410 -0.0050742080 -0.0005527128 -0.0003272807 0.0102407546 -0.0020669871 -0.0080952145 -0.0421013365 -0.0044060242 0.0022441735 0.1304280023 0.0000069250 -0.0012608600 -0.1148650897 -0.0023091816 -0.0085556185 0.1356419409 -0.0005792875 0.0035406457 -0.0297667233 -0.0003286724 0.0027712837 0.1297280101 0.0019420363 -0.0004557942 -0.0030084754 0.0007929216 -0.0013711371 -0.0032640811 -0.0000164189 0.0011569688 -0.0031985716 -0.0004218582 -0.0008836462 -0.1129366822 -0.0005021145 -0.0013245328 0.0157633928 0.0001950841 -0.0017477303 -0.0015300536 0.0005623629 -0.0008735639 -0.0083213668 0.0000887866 -0.0011448885 0.0006316597 -0.0005967043 0.0024544996 tang*gmat*told is -0.9961581 tcov is 0.0005045799 -0.0007572210 0.0014061462 -0.0011570379 -0.0063884695 0.1386862971 -0.1310547661 -0.2846380876 0.0574338340 -0.0553177432 0.4533395250 0.1643907634 0.6146439468 -0.5694308563 0.1203580961 -0.6946030731 1.4812325427 0.1619843171 1.9156193464 -2.1866834942 0.0160357690 0.0400644660 0.7775136894 0.1089951625 -0.1048977271 -0.2003473133 0.0180862471 -0.0419916061 0.5657970132 -0.5728708876 0.2245084075 -0.6728351841 -0.0130861689 -0.3027901211 -0.0649502430 -0.0334000260 -0.2720728031 0.1246638379 -0.1041573260 -0.2466656787 -0.0011442769 0.2438962682 -0.6799960499 3.5575243163 0.1222479224 0.6640284551 -1.6209692796 -0.1386651608 0.2803343039 0.4994223584 -0.0275968219 0.0575753690 0.4606323722 0.0366575685 0.0181581432 0.0277448907 0.2293576110 -0.1879211620 delta von pred-step 0.0266693607 step-norm of corrector 0.134494653 dstep is -0.0000898937 0.0002752204 0.0015962457 -0.0000115049 -0.0016189460 0.0002035262 -0.0017379565 0.0006384582 0.0000833199 -0.0000284191 0.0028804477 0.0000366179 0.0004155699 -0.0059867288 -0.0006349993 0.0006382190 0.0284980519 0.0016516733 -0.0045684935 -0.0060018503 -0.0000974521 0.0027526308 -0.0146158989 0.0016513210 0.0074511153 -0.0051255567 0.0005021789 0.0011377248 0.0204695553 0.0006663228 -0.0026622967 -0.0009094701 -0.0013171668 -0.0004546431 -0.0007082376 -0.0004178895 0.0021567886 -0.0012194676 0.0003103651 -0.0018846551 -0.0010423800 0.0005219968 -0.0010700411 -0.0134163566 0.0004286445 0.0009658784 -0.0120392596 -0.0001609298 0.0010769227 0.0004268318 -0.0005380066 0.0006875796 0.0016586246 -0.0000651213 0.0003358563 -0.0006179853 0.0003256114 -0.0013847494 dNewtonStep norm whould be: 1.07813959 +++++++++++++++++++++++++++++++++++++++ Step LA = 3 svd of hessian smallest SVD of hessian is 5.57661332E-05 Product of SVD of hessian is 1.33732588E-37 vector of singular values of hessian 1.1632647994 1.0900856606 0.8181316881 0.8071746932 0.7927967443 0.6387755181 0.5987836364 0.5393249065 0.5320760910 0.5246562371 0.5160059148 0.5085104329 0.4958079376 0.4777891907 0.4606821942 0.4296937223 0.4131493946 0.4066842531 0.4051544738 0.4000784848 0.3945387717 0.3938038501 0.3892601926 0.3795926438 0.3815270668 0.3727832202 0.3703652709 0.3678989746 0.3371465407 0.3488034789 0.3543283727 0.3554002280 0.3526535479 0.3023679440 0.2788167682 0.2659938848 0.2734499533 0.2705971362 0.2615666152 0.2617372223 0.2178980996 0.2080965036 0.2043558358 0.1997785191 0.1897580756 0.1816140825 0.1384888920 0.1502993028 0.1446882576 0.1065534073 0.0914736749 0.0825028335 0.0549893590 0.0293460328 0.0286176022 0.0000557661 0.0110413606 0.0090016636 0.0077014076 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00644047791 Product of SVD of ginv(i,i) is 7.34858377E-14 vector of singular values 2.6697274270 2.1665271696 1.6475327689 0.7984806556 0.3274772114 6.6917933842 5.2287755556 4.9488263072 4.0790287247 3.8559950615 3.7371883500 3.3876133753 3.2926946896 3.0365433909 2.9972697762 2.8671114640 2.7362827339 2.5665255216 2.3534706963 2.0366299292 2.0207537415 1.7454239307 1.6374001793 1.3579892641 1.1575917828 0.9908328758 0.9080780900 0.8883392967 0.7385134017 0.6643170221 0.5998367092 0.5897320381 0.5185649212 0.4782839099 0.4571979565 0.4270265298 0.4164939214 0.4001641724 0.3158156527 0.2934837414 0.2622612662 0.2467837596 0.2528189774 0.2525653777 0.2185248212 0.1742972384 0.1876432254 0.1967003466 0.1957015554 0.1089788554 0.0872732544 0.0804539371 0.0674717299 0.0479477394 0.0393448662 0.0064404779 0.0251336985 0.0175125270 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 3 ITall = 4+ 1 X is 1.0824861967 1.5043303271 109.1123093043 1.2339053832 121.2145484943 1.0815426027 108.7881821651 -52.9215658253 1.0807166460 113.0431527493 -174.3757980209 1.3478117609 116.7850897794 -116.1129618391 1.4478594460 122.5527782698 181.4268416095 1.5220131499 107.3160209498 190.9627175444 1.2329649806 121.0843746652 -11.8762382639 1.0841660873 109.0285282837 -50.8729888534 0.9946884658 121.6139060289 2.5302214823 1.5388188137 111.6469325539 69.5071946944 1.0790894994 108.9330614591 -58.9535456640 1.0833091620 111.5762798676 -178.5864337842 1.0829255458 110.0904815077 60.7327478756 1.3460095318 115.9598886813 -190.6037957560 1.4549963657 123.2875314426 176.2248931629 1.0820490111 110.7332395562 120.0970492249 0.9919400170 118.9344091713 -2.9448438501 1.0769245742 108.5363621038 0.5332607421 1.0827196316 110.5804927686 told is read -0.0001431683 0.0006133376 0.0022771085 0.0001849127 -0.0044696569 0.0003094467 -0.0030949979 0.0015144487 0.0001177604 0.0005799410 0.0050742080 0.0005527128 0.0003272807 -0.0102407546 0.0020669871 0.0080952145 0.0421013365 0.0044060242 -0.0022441735 -0.1304280023 -0.0000069250 0.0012608600 0.1148650897 0.0023091816 0.0085556185 -0.1356419409 0.0005792875 -0.0035406457 0.0297667233 0.0003286724 -0.0027712837 -0.1297280101 -0.0019420363 0.0004557942 0.0030084754 -0.0007929216 0.0013711371 0.0032640811 0.0000164189 -0.0011569688 0.0031985716 0.0004218582 0.0008836462 0.1129366822 0.0005021145 0.0013245328 -0.0157633928 -0.0001950841 0.0017477303 0.0015300536 -0.0005623629 0.0008735639 0.0083213668 -0.0000887866 0.0011448885 -0.0006316597 0.0005967043 -0.0024544996 Cartesian Rs * told = -0.228462264 energy= -492.640154 gradient is -0.0000001000 0.0000027000 0.0000009000 0.0000029000 -0.0000103000 0.0000723000 0.0000789000 0.0000273000 0.0000644000 -0.0001107000 0.0004656000 0.0002764000 0.0012116000 -0.0009756000 0.0000467000 -0.0015533000 0.0001584000 0.0003585000 0.0021272000 -0.0028576000 0.0000222000 0.0001601000 0.0001182000 0.0000502000 0.0000347000 -0.0002695000 0.0000580000 0.0000316000 0.0011000000 -0.0005098000 -0.0010607000 -0.0014484000 0.0000489000 -0.0004719000 -0.0000584000 -0.0000908000 -0.0000894000 0.0001254000 -0.0000886000 -0.0001725000 -0.0002800000 0.0003374000 -0.0004537000 0.0017609000 0.0002068000 0.0007023000 -0.0015572000 -0.0000624000 0.0002489000 0.0002367000 -0.0000140000 0.0000811000 0.0000752000 -0.0000047000 0.0001245000 -0.0001687000 0.0002015000 -0.0001338000 Diag of Hessian is 0.3781443000 0.3344575000 0.2554847000 0.8010480000 0.6332612000 0.3804804000 0.2582585000 0.2026102000 0.3800902000 0.2717362000 0.1950945000 0.5393245000 0.6620843000 0.1491674000 0.4026510000 0.4689395000 0.0828845000 0.3259807000 0.6119681000 0.2984359000 0.7997075000 0.7370466000 0.1560538000 0.3682176000 0.3164056000 0.2446805000 0.5309174000 0.3204087000 0.0522191000 0.3054843000 0.4833180000 0.3110651000 0.3877962000 0.2671027000 0.2225318000 0.3739449000 0.2665895000 0.2012108000 0.3753606000 0.2663248000 0.2098756000 0.5480453000 0.6684822000 0.1611851000 0.3873301000 0.4337372000 0.0514012000 0.3743092000 0.2976759000 0.2092792000 0.5396196000 0.3175336000 0.0401572000 0.3936237000 0.2938089000 0.2178189000 0.3726027000 0.2992270000 PES Cartesian grad norm 0.00545978773 projected Cart. grad norm 0.0047972034 ( point ) in bohr,radian 2.0456030288 2.8427731298 1.9043690518 2.3317439029 2.1155929725 2.0438198940 1.8987119660 -0.9236555690 2.0422590616 1.9729752123 -3.0434318113 2.5469958220 2.0382843339 -2.0265534883 2.7360586001 2.1389494883 3.1664957376 2.8761888316 1.8730179057 3.3329281697 2.3299667990 2.1133210106 -0.2072794605 2.0487775628 1.9029067972 -0.8879011558 1.8796893157 2.1225630764 0.0441606957 2.9079469426 1.9486065728 1.2131294012 2.0391841993 1.9012405867 -1.0289334776 2.0471582083 1.9473734508 -3.1169212689 2.0464332785 1.9214413774 1.0599864142 2.5435901016 2.0238818577 -3.3266638027 2.7495454276 2.1517733503 3.0757046097 2.0447768675 1.9326596217 2.0960889309 1.8744954987 2.0757970340 -0.0513972211 2.0350930825 1.8943168768 0.0093071557 2.0460441569 1.9299936873 ginv I,I is 1.9999999910 2.0000000126 0.8380479638 2.0000000025 0.7716972627 2.0000000348 0.8371387864 1.7608401358 1.9999999456 0.8618473495 1.0758116752 1.9999999814 0.6802620880 1.1311507693 1.9999999609 0.7298912970 0.6964122723 2.0000000146 0.5845764419 0.7589358668 1.9999998379 0.7642624312 1.5522138390 2.0000001195 0.8599673275 1.7556292455 2.0000000779 1.0933358791 2.3736796452 1.9999999063 0.5964071408 1.3384895753 2.0000000708 0.8269178027 1.2955733716 2.0000001707 0.8372911797 0.8610748960 1.9999998087 0.8295278067 1.3091840139 1.9999999327 0.6705621244 0.6946591904 1.9999999728 0.7306295106 0.6942477956 1.9999998901 0.8688279385 1.2536930030 2.0000000881 1.0812639031 2.1900512015 2.0000000835 0.8610832368 1.9530593147 1.6195646979 0.8613791015 gmat I,I is 0.5861640717 0.8650936701 1.7979385710 0.6212638912 1.8786723398 0.8480988289 2.7890188243 2.0301398485 0.8222205448 2.7948488168 1.6167726160 1.8523051808 21.6480924781 3.1381001238 2.4619343732 33.8987304967 12.3229368205 3.9927859151 71.5460232086 28.1560431533 0.9377157407 5.0653403322 3.4903761702 0.9435289002 3.7940413209 3.4046917749 0.9276397927 3.3178380560 2.2940156638 3.1339588158 30.4841442491 20.8452010822 0.9243347687 3.6940112829 3.0765456104 0.9096161342 3.7628352461 3.0524171611 0.8621141527 3.8101499689 3.3620728677 3.3941059870 41.0622463372 19.7612401216 2.9597596289 22.2288425567 16.8711999346 0.8733631807 3.5605506668 3.0798341646 0.9113757192 3.2585597165 2.3636405887 0.8562373328 3.9102015959 3.0422236192 1.3354437709 3.8067246217 ginv*gmat I,I is 1.0000000000 0.9999999998 1.0000000001 0.9999999999 1.0000000000 1.0000000001 1.0000000000 1.0000000000 1.0000000000 0.9999999997 1.0000000000 1.0000000002 0.9999999984 0.9999999998 1.0000000001 0.9999999993 0.9999999995 0.9999999994 0.9999999982 1.0000000009 0.9999999999 0.9999999999 0.9999999998 1.0000000001 0.9999999999 1.0000000002 1.0000000001 1.0000000002 0.9999999998 1.0000000004 0.9999999996 1.0000000012 0.9999999999 1.0000000001 1.0000000002 0.9999999999 1.0000000001 0.9999999999 0.9999999999 0.9999999998 0.9999999998 0.9999999998 1.0000000001 1.0000000004 1.0000000001 0.9999999995 0.9999999989 1.0000000000 1.0000000000 0.9999999996 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000001 1.0000000001 1.0000000000 1.0000000002 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000001 -0.0000000001 0.0000000000 -0.0000000002 -0.0000000009 0.0000000003 0.0000000000 0.0000000012 0.9999999995 -0.0000000005 -0.0000000007 -0.0000000011 0.0000000000 -0.0000000004 -0.0000000001 0.0000000000 -0.0000000002 0.0000000003 0.0000000000 0.0000000000 0.0000000001 -0.0000000002 0.0000000019 0.0000000011 -0.0000000001 0.0000000001 -0.0000000001 0.0000000001 -0.0000000003 -0.0000000001 0.0000000001 0.0000000000 0.0000000005 -0.0000000003 -0.0000000006 0.0000000002 -0.0000000003 -0.0000000002 -0.0000000001 -0.0000000001 -0.0000000002 -0.0000000001 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 0.0000000001 -0.0000000001 PES full grad-metric norm 0.00115675758 metric norm of rsel befor normalization 2.25602841 rgeq(I,I) is -0.1165219393 -0.1289802330 0.0190028881 -0.2735320287 -0.0659983753 -0.1249397321 0.1300624308 -0.0489650662 -0.1179176185 -0.0222065518 -0.0173363507 -0.1807857085 0.1637044585 0.0033275166 -0.0958040202 0.0107790523 0.0073004170 -0.0565480172 -0.0000775765 0.0258787036 -0.1664681292 0.0032065928 -0.0371667240 -0.1180620705 -0.0070704256 0.0034049289 -0.1799430390 0.0001162762 0.0023027081 -0.0830839236 -0.0216138438 0.0851353360 -0.1128954323 0.0422114813 -0.0748142512 -0.1070728971 0.0008633964 -0.0738352960 -0.1098922776 -0.0416179475 0.0004909269 -0.1063633912 -0.0073185243 -0.0019757826 -0.0953175542 -0.0073003977 -0.0227264188 -0.1237089713 -0.0442461496 0.0094851474 -0.1686194151 0.0045819607 0.0014871995 -0.1247840515 -0.0391355574 -0.1090211300 -0.1052316333 projected rgnorm 5.96796867E-05 tang is 0.0001304960 -0.0006334699 -0.0023071378 -0.0001839725 0.0042625617 -0.0003047822 0.0029914294 -0.0015118207 -0.0001200648 -0.0004430994 -0.0051681022 -0.0005867532 -0.0005393426 0.0099321858 -0.0018782159 -0.0072672841 -0.0429854300 -0.0043563694 0.0021004955 0.1294868228 0.0000612988 -0.0015908593 -0.1167800239 -0.0023406852 -0.0087213519 0.1346014407 -0.0006065348 0.0031670048 -0.0307037347 -0.0003426095 0.0028097259 0.1291148526 0.0018682591 -0.0002402327 -0.0008395182 0.0007892209 -0.0014077281 -0.0010793529 -0.0000059650 0.0011539319 -0.0010296351 -0.0004590931 -0.0006129001 -0.1142343988 -0.0005466949 -0.0011840112 0.0143394074 0.0001801651 -0.0017249856 -0.0015123365 0.0004779692 -0.0008401065 -0.0092928625 0.0000785080 -0.0011118105 0.0006014217 -0.0005910205 0.0023208516 tang*gmat*told is -0.995633832 tcov is 0.0005411007 -0.0005936750 0.0016147458 -0.0010668730 -0.0059734981 0.1375674834 -0.1262569023 -0.2930702955 0.0615350721 -0.0646303379 0.4555454599 0.1441714396 0.5283727821 -0.5550663065 0.1010882300 -0.7001590917 1.4976702178 0.1522058338 1.8757822875 -2.1296288277 0.0154209781 0.0385130492 0.7824610328 0.1074882390 -0.1090363798 -0.1984332422 0.0173056988 -0.0438350373 0.5613790885 -0.5736699270 0.2021536824 -0.6884218890 -0.0120345913 -0.3046268117 -0.0718684130 -0.0354446857 -0.2716036427 0.1158274862 -0.1032304912 -0.2466220198 -0.0134683515 0.2287329381 -0.6434043848 3.5674791406 0.1221461914 0.6032512061 -1.5825953806 -0.1407831787 0.2813433561 0.4966939395 -0.0268104771 0.0547593727 0.4710852239 0.0408326789 0.0091882838 0.0354438007 0.2226548934 -0.1747108118 Convergence (no ERROR) - go to next Pred, LA= 3 Energy at pes(x*) = -4.92640154E+02 ch2 1.0824862 cc3 1.50433033 cch3 109.112309 oc4 1.23390538 occ4 121.214548 hc5 1.0815426 hcc5 108.788182 dih5 -52.9215658 hc6 1.08071665 hcc6 113.043153 dih6 -174.375798 nc7 1.34781176 ncc7 116.78509 dih7 -116.112962 cn8 1.44785945 cnc8 122.552778 dih8 181.426842 cc9 1.52201315 ccn9 107.316021 dih9 190.962718 oc10 1.23296498 occ10 121.084375 dih10 -11.8762383 hc11 1.08416609 hcn11 109.028528 dih11 -50.8729889 hn12 0.994688466 hnc12 121.613906 dih12 2.53022148 cc13 1.53881881 ccn13 111.646933 dih13 69.5071947 hc14 1.0790895 hcc14 108.933061 dih14 -58.9535457 hc15 1.08330916 hcc15 111.57628 dih15 -178.586434 hc16 1.08292555 hcc16 110.090482 dih16 60.7327479 nc17 1.34600953 ncc17 115.959889 dih17 -190.603796 cn18 1.45499637 cnc18 123.287531 dih18 176.224893 hc19 1.08204901 hcn19 110.73324 dih19 120.097049 hn20 0.991940017 hnc20 118.934409 dih20 -2.94484385 hc21 1.07692457 hcn21 108.536362 dih21 0.533260742 hc22 1.08271963 hcn22 110.580493 new step of NewtonTrajectory: Predictor energy before predictor -492.640154 in a.u. absolute in kcal to global Min: -1.87576528 guess point of predictor ch2 1.0824863502 cc3 1.5043239167 cch3 109.0988386715 oc4 1.2339979396 occ4 121.1884933399 hc5 1.0815249552 hcc5 108.7923888773 dih5 -52.9158729450 hc6 1.0807125543 hcc6 113.0556560885 dih6 -174.3848905974 nc7 1.3478347916 ncc7 116.7867128265 dih7 -116.1049262133 cn8 1.4486187040 cnc8 122.7086833320 dih8 181.1911977951 cc9 1.5222552952 ccn9 107.5425743955 dih9 186.8360355349 oc10 1.2329903553 occ10 120.9946253675 dih10 -7.0616632673 hc11 1.0839804357 hcn11 108.8907237683 dih11 -55.1917536728 hn12 0.9945770564 hnc12 121.4698110098 dih12 2.2804119604 cc13 1.5386380221 ccn13 111.7016002771 dih13 65.1064957958 hc14 1.0792341946 hcc14 108.9587488932 dih14 -58.8794643957 hc15 1.0832994995 hcc15 111.4939204025 dih15 -178.4753322071 hc16 1.0827621362 hcc16 110.1579566219 dih16 60.8385204544 nc17 1.3458560842 ncc17 116.0188796273 dih17 -185.9103416555 cn18 1.4548971908 cnc18 123.2688007482 dih18 176.4115914906 hc19 1.0820756139 hcn19 110.7268258355 dih19 120.1158629115 hn20 0.9921180432 hnc20 118.9186340625 dih20 -2.7647991663 hc21 1.0769358964 hcn21 108.5502328846 dih21 0.5477337799 hc22 1.0827312886 hcn22 110.5854850300 Node 4 ITall 6 30 4 0.000100000012 6 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 4 svd of hessian smallest SVD of hessian is 5.39810013E-05 Product of SVD of hessian is 1.33902482E-37 vector of singular values of hessian 1.1685708300 1.1086298122 0.8454534959 0.8189500569 0.8054905416 0.6536613676 0.6002086787 0.5391143207 0.5345647252 0.5230471710 0.5163865947 0.5078413087 0.4961040129 0.4794634960 0.4609662360 0.4353707913 0.4131746632 0.4073371330 0.4065795810 0.3993188061 0.3945652373 0.3938116767 0.3904944871 0.3796523405 0.3814770541 0.3736801309 0.3719235171 0.3691207248 0.3400871793 0.3485709162 0.3542806369 0.3553446503 0.3529174066 0.3019901562 0.2800022233 0.2658709175 0.2612850783 0.2624727792 0.2717857861 0.2738636833 0.2211572777 0.2082168552 0.2049766987 0.2025963490 0.1886517894 0.1816720149 0.1520000203 0.1385552115 0.1451951957 0.1058177364 0.0917514621 0.0824813617 0.0549096018 0.0295288420 0.0286117294 0.0000539810 0.0113586825 0.0073647491 0.0090593992 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00626996067 Product of SVD of ginv(i,i) is 6.66026043E-14 vector of singular values 2.6693114756 2.1665487136 1.6479255563 0.7982807047 0.3274231109 6.7558357361 5.2223623846 4.8879870632 4.0963615197 3.8538714889 3.7329465679 3.3840646833 3.2883566818 3.0371181259 2.9951889073 2.8522790400 2.7348599884 2.5729259665 2.3581513233 2.0327737502 2.0098514365 1.7396107721 1.6383590310 1.3601155378 1.1560735868 0.9940604471 0.9082698312 0.8836564203 0.7367648625 0.6632644228 0.5967362854 0.5889084919 0.5164053400 0.4756709865 0.4567018016 0.4253089475 0.4134623847 0.3880460995 0.3161929422 0.2932752435 0.2625704769 0.2195912447 0.2524244685 0.2528202241 0.2467880766 0.1721794836 0.1885539259 0.1943004775 0.1958121908 0.1090106291 0.0887699175 0.0789759427 0.0671412268 0.0491697938 0.0395641338 0.0062699607 0.0255450447 0.0171951038 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 4 ITall = 6+ 0 X is 1.0824863502 1.5043239167 109.0988386715 1.2339979396 121.1884933399 1.0815249552 108.7923888773 -52.9158729450 1.0807125543 113.0556560885 -174.3848905974 1.3478347916 116.7867128265 -116.1049262133 1.4486187040 122.7086833320 181.1911977951 1.5222552952 107.5425743955 186.8360355349 1.2329903553 120.9946253675 -7.0616632673 1.0839804357 108.8907237683 -55.1917536728 0.9945770564 121.4698110098 2.2804119604 1.5386380221 111.7016002771 65.1064957958 1.0792341946 108.9587488932 -58.8794643957 1.0832994995 111.4939204025 -178.4753322071 1.0827621362 110.1579566219 60.8385204544 1.3458560842 116.0188796273 -185.9103416555 1.4548971908 123.2688007482 176.4115914906 1.0820756139 110.7268258355 120.1158629115 0.9921180432 118.9186340625 -2.7647991663 1.0769358964 108.5502328846 0.5477337799 1.0827312886 110.5854850300 IFLAG is 0 told is read -0.0001304960 0.0006334699 0.0023071378 0.0001839725 -0.0042625617 0.0003047822 -0.0029914294 0.0015118207 0.0001200648 0.0004430994 0.0051681022 0.0005867532 0.0005393426 -0.0099321858 0.0018782159 0.0072672841 0.0429854300 0.0043563694 -0.0021004955 -0.1294868228 -0.0000612988 0.0015908593 0.1167800239 0.0023406852 0.0087213519 -0.1346014407 0.0006065348 -0.0031670048 0.0307037347 0.0003426095 -0.0028097259 -0.1291148526 -0.0018682591 0.0002402327 0.0008395182 -0.0007892209 0.0014077281 0.0010793529 0.0000059650 -0.0011539319 0.0010296351 0.0004590931 0.0006129001 0.1142343988 0.0005466949 0.0011840112 -0.0143394074 -0.0001801651 0.0017249856 0.0015123365 -0.0004779692 0.0008401065 0.0092928625 -0.0000785080 0.0011118105 -0.0006014217 0.0005910205 -0.0023208516 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.226968705 energy= -492.639487 gradient is 0.0000055000 0.0000095000 0.0000438000 -0.0000343000 0.0018312000 0.0000596000 0.0000737000 0.0000194000 0.0000613000 -0.0000970000 0.0004487000 -0.0000425000 0.0031730000 -0.0024001000 -0.0000155000 -0.0042521000 -0.0014584000 -0.0000449000 0.0061179000 -0.0048220000 -0.0000429000 -0.0009798000 0.0002244000 -0.0007187000 -0.0014001000 -0.0002353000 -0.0001074000 -0.0003515000 0.0010583000 -0.0011060000 -0.0008097000 -0.0026192000 0.0007903000 -0.0008097000 -0.0000296000 0.0000898000 -0.0007264000 0.0001404000 -0.0002592000 0.0000129000 -0.0006376000 0.0002819000 -0.0019358000 0.0032281000 0.0001459000 0.0006794000 -0.0018666000 -0.0000660000 0.0001483000 0.0002714000 0.0004612000 -0.0003671000 -0.0001119000 0.0000095000 0.0001425000 -0.0001554000 0.0002240000 -0.0000007000 Diag of Hessian is 0.3781427000 0.3344337000 0.2555373000 0.8001954000 0.6382075000 0.3805182000 0.2582500000 0.2025705000 0.3801058000 0.2717382000 0.1950534000 0.5396760000 0.6671923000 0.1509103000 0.4025405000 0.4907724000 0.0841357000 0.3272029000 0.6272047000 0.2987986000 0.7998386000 0.7417967000 0.1555169000 0.3681303000 0.3150326000 0.2427294000 0.5312539000 0.3208619000 0.0524779000 0.3063394000 0.5147211000 0.3234086000 0.3879937000 0.2700572000 0.2258342000 0.3738512000 0.2687207000 0.2009119000 0.3756437000 0.2659373000 0.2086939000 0.5481219000 0.6778891000 0.1641267000 0.3875821000 0.4334995000 0.0509593000 0.3742231000 0.2978380000 0.2093450000 0.5392744000 0.3185612000 0.0408268000 0.3935977000 0.2938853000 0.2177862000 0.3725860000 0.2992418000 PES Cartesian grad norm 0.0116154474 projected Cart. grad norm 0.010760127 ( point ) in bohr,radian 2.0456033189 2.8427610159 1.9041339449 2.3319188092 2.1151382243 2.0437865451 1.8987853870 -0.9235562095 2.0422513295 1.9731934367 -3.0435905067 2.5470393437 2.0383126614 -2.0264132402 2.7374933902 2.1416705449 3.1623829772 2.8766464200 1.8769720093 3.2609039815 2.3300147503 2.1117545899 -0.1232492747 2.0484267321 1.9005016546 -0.9632778215 1.8794787824 2.1200481439 0.0398006970 2.9076052959 1.9495607046 1.1363227161 2.0394576337 1.9016889170 -1.0276405155 2.0471399488 1.9459360070 -3.1149821806 2.0461244790 1.9226190403 1.0618324940 2.5433001276 2.0249114440 -3.2447475754 2.7493580141 2.1514464380 3.0789631102 2.0448271395 1.9325476811 2.0964172917 1.8748319196 2.0755217064 -0.0482548486 2.0351144783 1.8945589676 0.0095597579 2.0460661855 1.9300808187 ginv I,I is 2.0000000947 2.0000000072 0.8379738750 1.9999998074 0.7715157767 1.9999999354 0.8371827088 1.7599520682 2.0000001633 0.8619233465 1.0754718014 1.9999998916 0.6802590675 1.1310413364 2.0000000864 0.7301745562 0.6977795652 2.0000002316 0.5851258859 0.7567129061 2.0000000734 0.7637421267 1.5586799230 2.0000001443 0.8589982005 1.7288717260 2.0000000216 1.0925774224 2.3656655975 2.0000000882 0.5963678312 1.3760112766 2.0000000263 0.8269855451 1.2970632844 1.9999998460 0.8369215509 0.8601384363 2.0000000412 0.8301303997 1.3111874229 2.0000001879 0.6708033319 0.6916869793 2.0000000426 0.7306865251 0.6939545579 2.0000000399 0.8688087353 1.2531760930 2.0000000837 1.0810157772 2.1912689704 2.0000000964 0.8611977723 1.9528747528 1.5560618976 0.8620000413 gmat I,I is 0.5861306317 0.8650356879 1.7981588346 0.6212049847 1.8793297604 0.8456351656 2.7836069155 2.0343920872 0.8249411402 2.7993666241 1.6110867637 1.8862930288 22.1525227840 3.1484583585 2.4621796066 34.9517107920 11.9990374065 4.0045738921 72.2159598606 28.4029700572 0.9375487373 5.0704172708 3.4897172911 0.9442367240 3.7914270909 3.3965214506 0.9275790823 3.3175919400 2.2962608928 3.1256991600 30.5139553754 21.0988703402 0.9257072507 3.6893641500 3.0745967117 0.9097747108 3.7566122798 3.0630624851 0.8627405387 3.8134132859 3.3636716031 3.4119598925 42.6835257448 19.7067737968 2.9657960825 22.7234237871 16.4851450994 0.8755025340 3.5630211631 3.0973147625 0.9123344644 3.2600376083 2.3694495430 0.8593134302 3.9109627084 3.0364174893 1.4521082916 3.8000435945 ginv*gmat I,I is 0.9999999999 1.0000000000 0.9999999999 1.0000000000 0.9999999999 1.0000000000 1.0000000003 0.9999999998 1.0000000001 0.9999999998 0.9999999999 0.9999999994 0.9999999994 0.9999999999 1.0000000002 1.0000000030 1.0000000002 1.0000000002 1.0000000008 0.9999999993 0.9999999999 0.9999999997 0.9999999999 0.9999999999 0.9999999998 1.0000000000 1.0000000001 1.0000000001 1.0000000001 0.9999999996 1.0000000001 1.0000000008 1.0000000001 1.0000000000 1.0000000003 0.9999999999 0.9999999999 0.9999999999 1.0000000001 1.0000000000 1.0000000003 1.0000000001 0.9999999992 0.9999999991 1.0000000002 1.0000000009 0.9999999996 1.0000000000 0.9999999999 1.0000000002 1.0000000001 1.0000000002 1.0000000000 1.0000000002 1.0000000001 0.9999999998 1.0000000001 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000002 -0.0000000004 0.0000000003 -0.0000000001 0.0000000004 -0.0000000002 0.0000000004 0.0000000028 -0.0000000003 0.0000000000 -0.0000000038 1.0000000002 0.0000000003 0.0000000039 0.0000000002 0.0000000000 0.0000000002 -0.0000000003 -0.0000000001 -0.0000000002 -0.0000000004 0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 -0.0000000020 0.0000000000 0.0000000000 -0.0000000003 0.0000000003 -0.0000000001 0.0000000002 0.0000000000 0.0000000001 0.0000000000 -0.0000000003 0.0000000005 -0.0000000017 -0.0000000009 0.0000000002 0.0000000015 0.0000000000 0.0000000001 0.0000000000 0.0000000001 0.0000000001 0.0000000001 -0.0000000002 -0.0000000002 0.0000000001 -0.0000000001 0.0000000001 0.0000000000 PES full grad-metric norm 0.00420650527 metric norm of rsel befor normalization 2.2463502 rgeq(I,I) is -0.1164448984 -0.1289308128 0.0189134742 -0.2724884733 -0.0623915516 -0.1249426786 0.1299949953 -0.0489140481 -0.1179233233 -0.0222116918 -0.0173285163 -0.1804941713 0.1634463503 0.0031466388 -0.0954740983 0.0153680561 0.0053115269 -0.0562162639 -0.0000833240 0.0152123254 -0.1662042235 0.0000474036 -0.0394069915 -0.1187820364 -0.0072790832 0.0041339940 -0.1803387730 0.0005125475 0.0023696081 -0.0828461045 -0.0209537310 0.0857533992 -0.1124448126 0.0425791131 -0.0755387510 -0.1070934761 0.0009064348 -0.0732559979 -0.1099912092 -0.0417477545 -0.0000955443 -0.1065761781 -0.0038787611 -0.0008299731 -0.0954206174 -0.0070024747 -0.0226785700 -0.1236771191 -0.0442023425 0.0094824571 -0.1684152530 0.0044256258 0.0014938924 -0.1247967154 -0.0390882981 -0.1103199556 -0.1048179369 rgrad is -0.0006570494 -0.0002805831 -0.0006188023 0.0014131057 0.0006623213 -0.0005555041 -0.0014760293 -0.0000562903 -0.0002747529 -0.0003581622 -0.0014939002 0.0004003732 0.0004324326 0.0001180212 0.0008603113 -0.0008807735 -0.0007526818 0.0013092477 0.0002601709 0.0008615299 -0.0012408807 0.0002386385 -0.0007762430 -0.0006303510 0.0009646610 0.0004553406 -0.0000210770 -0.0018241523 0.0006467321 -0.0005340637 -0.0000029188 0.0015326653 0.0000942198 0.0004681837 0.0002532234 -0.0000272702 0.0009989585 -0.0005261556 0.0004092566 0.0003276740 -0.0014438663 0.0007197236 0.0003014188 -0.0002472609 0.0002070576 0.0004327994 0.0002298482 0.0001201201 -0.0004293784 0.0006727390 -0.0003136868 -0.0004728835 0.0000245101 0.0000063673 -0.0003165387 -0.0001391303 0.0000171743 projected rgnorm 0.00541403658 tang is 0.0001206526 -0.0009260480 -0.0020426858 0.0000669765 0.0054031922 -0.0002802003 0.0030574302 -0.0018272771 -0.0001059077 -0.0007806939 -0.0053079335 -0.0010946867 0.0008309235 0.0095125155 -0.0029346252 -0.0125074048 -0.0403784801 -0.0057773717 0.0046373875 0.1280225930 -0.0000979385 0.0000658336 -0.1217895020 -0.0023529379 -0.0083511603 0.1356253638 -0.0006342644 0.0060467927 -0.0334044364 0.0002509081 0.0014193008 0.1286060235 0.0020198848 -0.0012207985 -0.0014353449 0.0008252979 -0.0013053404 -0.0018111337 0.0000249357 0.0007246812 -0.0013333377 -0.0002532948 -0.0026810642 -0.1177493230 -0.0006074389 -0.0011195276 0.0123568555 0.0001785137 -0.0016219809 -0.0018054382 0.0008420807 -0.0012411373 -0.0109253310 0.0001060999 -0.0012426730 0.0004483611 -0.0006252307 0.0025307585 tang*gmat*told is -0.995293657 tcov is 0.0004134779 -0.0012825154 0.0005103670 -0.0016358352 -0.0082185880 0.1226415025 -0.0902538537 -0.2926356912 0.0751795317 -0.1008942398 0.4509863795 0.0882145243 0.2789170626 -0.5201725548 0.0706909907 -0.3390790479 1.3878991802 0.1186526527 1.0309955404 -2.0018008544 0.0105025066 -0.0102804505 0.8255084883 0.1192514861 -0.0870945026 -0.1610576147 0.0052095133 -0.0221900360 0.5796719994 -0.5118861373 0.3386833631 -0.7815539087 -0.0040802839 -0.2656881146 -0.0922257889 -0.0209827568 -0.2528519674 0.1349601294 -0.1104973868 -0.2137518983 -0.0024377398 0.1728893579 -0.3744640718 3.5905150990 0.1105888089 0.4154166077 -1.4487580479 -0.1457621427 0.2704503421 0.4790831669 -0.0307019961 0.0588458801 0.5029618875 0.0564805550 -0.0270497862 0.0765610369 0.2207291670 -0.1493938163 delta von pred-step 0.0273843086 step-norm of corrector 0.13608302 dstep is -0.0000907806 0.0004922880 0.0016558548 -0.0001949921 -0.0017922338 0.0001840945 -0.0016059044 0.0006599067 0.0001084544 -0.0001998013 0.0030684494 0.0002778978 -0.0007061615 -0.0058860854 -0.0002302275 0.0035285268 0.0293388743 0.0025199383 -0.0065186656 -0.0045337480 -0.0000060963 0.0019974072 -0.0110668676 0.0017988343 0.0078076424 -0.0051624107 0.0005159593 -0.0005072418 0.0244487821 0.0003217545 -0.0020961009 0.0000354197 -0.0013878044 -0.0000532633 -0.0021866189 -0.0004390138 0.0023253297 -0.0027484791 0.0002988695 -0.0017653277 -0.0027584040 0.0003635252 0.0001573599 -0.0112837468 0.0005134386 0.0005684285 -0.0097764996 -0.0001807567 0.0010258475 0.0005707339 -0.0007161916 0.0010274887 0.0039150291 -0.0000727536 0.0003047755 -0.0004994804 0.0003466604 -0.0014418798 dNewtonStep norm whould be: 1.59018507 +++++++++++++++++++++++++++++++++++++++ Step LA = 4 svd of hessian smallest SVD of hessian is 3.50375601E-05 Product of SVD of hessian is 8.30562231E-38 vector of singular values of hessian 1.1727008501 1.0960459437 0.8360371149 0.8185820788 0.8059202353 0.6528602751 0.6001491348 0.5402724543 0.5351900352 0.5260614395 0.5166752356 0.5085396375 0.4957839494 0.4792825919 0.4608681753 0.4339637955 0.4130929542 0.4069978357 0.4064781371 0.4001595429 0.3946799164 0.3937799949 0.3903324155 0.3794483470 0.3816309525 0.3728263577 0.3713142946 0.3685902649 0.3386357935 0.3483541901 0.3543606085 0.3552240128 0.3527251364 0.3018410626 0.2797857426 0.2735876855 0.2716377272 0.2657266430 0.2614866155 0.2624547588 0.2197474072 0.2084541077 0.2045659373 0.2023363090 0.1887390598 0.1815673254 0.1387695335 0.1510044333 0.1449632542 0.1061490866 0.0925076801 0.0825495617 0.0550770183 0.0293783693 0.0285828381 0.0000350376 0.0111534054 0.0074087853 0.0088809882 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00624154163 Product of SVD of ginv(i,i) is 6.69453705E-14 vector of singular values 2.6686844252 2.1667307723 1.6484485126 0.7982467175 0.3273585538 6.7632446023 5.2232715481 4.8963784323 4.0798045061 3.8568690187 3.7336949953 3.3847124397 3.2869349730 3.0387509578 2.9951799487 2.8546082449 2.7333086174 2.5753099704 2.3535498203 2.0328727571 2.0123165491 1.7404385450 1.6438025371 1.3554911501 1.1568747776 0.9930829845 0.9073294886 0.8844039041 0.7368757275 0.6628408040 0.5968618786 0.5888123010 0.5166704251 0.4761128713 0.4565430906 0.4259132676 0.4132329762 0.3887114500 0.3155716539 0.2936242281 0.2630661425 0.2470377233 0.2526131016 0.2533010597 0.2202664998 0.1729072504 0.1878140729 0.1948832110 0.1958689242 0.1086285369 0.0884487308 0.0792613223 0.0672656387 0.0490970058 0.0397463405 0.0062415416 0.0170998214 0.0255099064 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 4 ITall = 6+ 1 X is 1.0824383112 1.5045844242 109.1937121627 1.2338947542 121.0858059093 1.0816223738 108.7003773326 -52.8780630740 1.0807699459 113.0442083170 -174.2090813993 1.3479818487 116.7462527549 -116.4421740654 1.4484968729 122.9108530250 182.8721914671 1.5235887887 107.1690823697 186.5762709096 1.2329871293 121.1090683679 -7.6957480756 1.0849323375 109.3380687284 -55.4875380174 0.9948500902 121.4407481935 3.6812239907 1.5388082872 111.5815025441 65.1085251950 1.0784998003 108.9556971330 -59.0047484298 1.0830671834 111.6271519811 -178.6328084614 1.0829202911 110.0568107946 60.6804755445 1.3460484534 116.0278956856 -186.5568527216 1.4551688907 123.3013693043 175.8514393249 1.0819799616 110.7856025696 120.1485635567 0.9917390510 118.9775048292 -2.5404845197 1.0768973969 108.5676952322 0.5191156590 1.0829147333 110.5028714053 told is read -0.0001206526 0.0009260480 0.0020426858 -0.0000669765 -0.0054031922 0.0002802003 -0.0030574302 0.0018272771 0.0001059077 0.0007806939 0.0053079335 0.0010946867 -0.0008309235 -0.0095125155 0.0029346252 0.0125074048 0.0403784801 0.0057773717 -0.0046373875 -0.1280225930 0.0000979385 -0.0000658336 0.1217895020 0.0023529379 0.0083511603 -0.1356253638 0.0006342644 -0.0060467927 0.0334044364 -0.0002509081 -0.0014193008 -0.1286060235 -0.0020198848 0.0012207985 0.0014353449 -0.0008252979 0.0013053404 0.0018111337 -0.0000249357 -0.0007246812 0.0013333377 0.0002532948 0.0026810642 0.1177493230 0.0006074389 0.0011195276 -0.0123568555 -0.0001785137 0.0016219809 0.0018054382 -0.0008420807 0.0012411373 0.0109253310 -0.0001060999 0.0012426730 -0.0004483611 0.0006252307 -0.0025307585 Cartesian Rs * told = -0.226447841 energy= -492.639499 gradient is -0.0000002000 0.0000066000 -0.0000001000 -0.0000032000 0.0000035000 0.0000962000 0.0001664000 0.0000471000 0.0001153000 -0.0002123000 0.0007179000 0.0003686000 0.0016567000 -0.0015135000 0.0000075000 -0.0023080000 0.0000931000 0.0004837000 0.0026668000 -0.0043770000 0.0000323000 0.0002033000 0.0002374000 0.0000974000 0.0000825000 -0.0003988000 0.0000813000 0.0000593000 0.0017469000 -0.0007593000 -0.0016349000 -0.0022527000 0.0000814000 -0.0007049000 -0.0001059000 -0.0001331000 -0.0001162000 0.0001799000 -0.0001375000 -0.0002678000 -0.0004488000 0.0004766000 -0.0006765000 0.0027172000 0.0002975000 0.0009803000 -0.0023218000 -0.0000998000 0.0003691000 0.0003559000 -0.0000238000 0.0001063000 0.0001296000 0.0000022000 0.0001614000 -0.0002291000 0.0003196000 -0.0002015000 Diag of Hessian is 0.3782463000 0.3341628000 0.2554611000 0.8007312000 0.6342882000 0.3802938000 0.2583050000 0.2028146000 0.3799772000 0.2718889000 0.1952252000 0.5387236000 0.6630198000 0.1510885000 0.4026762000 0.4847004000 0.0842389000 0.3254662000 0.6341307000 0.3012306000 0.7994059000 0.7451072000 0.1556188000 0.3662170000 0.3145025000 0.2430353000 0.5300568000 0.3229112000 0.0530461000 0.3058700000 0.5074912000 0.3198886000 0.3895106000 0.2685167000 0.2242233000 0.3743772000 0.2674245000 0.2004135000 0.3752914000 0.2665740000 0.2094458000 0.5475982000 0.6759328000 0.1630430000 0.3870437000 0.4343352000 0.0513249000 0.3744624000 0.2974287000 0.2091438000 0.5405152000 0.3175982000 0.0402015000 0.3937057000 0.2936647000 0.2176727000 0.3721653000 0.2997040000 PES Cartesian grad norm 0.00807372362 projected Cart. grad norm 0.00701028174 ( point ) in bohr,radian 2.0455125383 2.8432533039 1.9057897997 2.3317238170 2.1133459905 2.0439706396 1.8971794826 -0.9228963027 2.0423597839 1.9729936354 -3.0405220573 2.5473172414 2.0376064999 -2.0322993256 2.7372631627 2.1451990717 3.1917218514 2.8791663582 1.8704533437 3.2563702335 2.3300086540 2.1137519970 -0.1343161423 2.0502255663 1.9083092971 -0.9684402322 1.8799947416 2.1195409021 0.0642494791 2.9079270504 1.9474646037 1.1363581358 2.0380698292 1.9016356538 -1.0298271344 2.0467009348 1.9482613367 -3.1177306597 2.0464233485 1.9208537126 1.0590740899 2.5436636528 2.0250688039 -3.2560313222 2.7498714527 2.1520148666 3.0691866106 2.0446463828 1.9335735286 2.0969880256 1.8741157279 2.0765491951 -0.0443398195 2.0350417248 1.8948637431 0.0090602774 2.0464128458 1.9286389389 ginv I,I is 2.0000001053 1.9999999129 0.8384542053 1.9999999199 0.7710148380 2.0000002059 0.8364582201 1.7538658835 1.9999998427 0.8616929235 1.0742535250 2.0000001956 0.6798968128 1.1295336842 1.9999999263 0.7309988240 0.7006612393 2.0000000715 0.5831084078 0.7604136103 2.0000000890 0.7636971230 1.5526485163 2.0000000628 0.8607445614 1.7452149865 1.9999998159 1.0919350798 2.3605957891 2.0000000954 0.5958684046 1.3804427284 2.0000000681 0.8276338578 1.2949010823 1.9999997803 0.8378136327 0.8613652838 2.0000000470 0.8293514923 1.3070235948 2.0000000445 0.6702086675 0.6918040487 2.0000000037 0.7305834594 0.6941273894 1.9999998857 0.8691232456 1.2542291589 2.0000001788 1.0817881061 2.1945090343 1.9999999050 0.8612196542 1.9545622405 1.5590106338 0.8617731518 gmat I,I is 0.5863023570 0.8650328297 1.7967283069 0.6209689789 1.8813397933 0.8458052904 2.7829553743 2.0384024680 0.8252100739 2.7997304362 1.6150943637 1.8894943419 22.1609066381 3.1437748781 2.4666412714 35.3803521910 12.0271192653 3.9950696522 72.7616434153 28.3560245725 0.9375008343 5.0714371759 3.4830295189 0.9438592362 3.7938365241 3.3819612995 0.9274915734 3.3203244986 2.2998888495 3.1234312467 30.5661177743 21.2032416280 0.9258135201 3.6824860287 3.0737426885 0.9104645106 3.7513309143 3.0542680289 0.8625351798 3.8203904041 3.3702573951 3.4168881188 42.6729026136 19.6102668209 2.9621673425 22.7221667832 16.4833983946 0.8759727842 3.5580908117 3.0933575465 0.9123566394 3.2566228367 2.3633555032 0.8591107359 3.9111834993 3.0359555164 1.4446389934 3.7918390442 ginv*gmat I,I is 1.0000000001 1.0000000000 0.9999999999 1.0000000001 0.9999999999 0.9999999999 1.0000000000 0.9999999999 0.9999999999 1.0000000002 1.0000000000 1.0000000001 1.0000000020 0.9999999997 0.9999999999 0.9999999977 1.0000000000 1.0000000003 1.0000000004 1.0000000013 1.0000000000 1.0000000001 1.0000000003 0.9999999998 1.0000000000 1.0000000002 1.0000000001 1.0000000000 1.0000000001 1.0000000003 1.0000000001 1.0000000003 0.9999999998 0.9999999999 1.0000000001 1.0000000000 1.0000000003 1.0000000000 1.0000000000 1.0000000001 0.9999999997 1.0000000000 0.9999999995 0.9999999994 0.9999999997 0.9999999991 0.9999999999 1.0000000001 1.0000000002 0.9999999998 0.9999999998 1.0000000000 1.0000000003 1.0000000000 1.0000000000 0.9999999998 0.9999999999 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000002 -0.0000000002 0.0000000001 -0.0000000003 0.0000000001 -0.0000000002 -0.0000000015 0.0000000003 0.0000000000 0.0000000019 1.0000000000 0.0000000002 -0.0000000023 0.0000000002 -0.0000000001 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 0.0000000001 -0.0000000001 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 -0.0000000002 -0.0000000001 -0.0000000001 0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000020 0.0000000001 0.0000000001 -0.0000000012 0.0000000005 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 0.0000000002 0.0000000002 0.0000000001 -0.0000000002 0.0000000000 -0.0000000002 0.0000000002 PES full grad-metric norm 0.00180247453 metric norm of rsel befor normalization 2.2241201 rgeq(I,I) is -0.1170654142 -0.1288177742 0.0188154467 -0.2718608422 -0.0620179504 -0.1250288911 0.1296376837 -0.0492003134 -0.1177957580 -0.0218274977 -0.0170036178 -0.1800777956 0.1598766004 0.0050958407 -0.0949987583 0.0173907324 0.0050900412 -0.0550641057 -0.0000725102 0.0165150029 -0.1664513364 0.0003170568 -0.0389524851 -0.1182110789 -0.0072379395 0.0041924694 -0.1803768830 -0.0003925634 0.0023895818 -0.0827703007 -0.0210685901 0.0856949608 -0.1130792424 0.0424461620 -0.0748640621 -0.1072835253 0.0007237545 -0.0732831970 -0.1098763010 -0.0415381279 -0.0000177811 -0.1064371546 -0.0040189804 -0.0014372846 -0.0953113746 -0.0087577739 -0.0226194396 -0.1238052172 -0.0440906307 0.0101949547 -0.1688974829 0.0056904312 0.0022089633 -0.1247820620 -0.0392160738 -0.1101629310 -0.1056534895 projected rgnorm 6.8711155E-05 tang is 0.0001079723 -0.0009274148 -0.0021352205 0.0000450362 0.0050845150 -0.0002758719 0.0029624949 -0.0018264764 -0.0001109413 -0.0005927901 -0.0054724130 -0.0011300188 0.0005540762 0.0091980251 -0.0027278503 -0.0113130486 -0.0424468754 -0.0056303454 0.0043147538 0.1276962841 -0.0000513913 -0.0002671569 -0.1230150207 -0.0023793619 -0.0084379935 0.1352579090 -0.0006618896 0.0054740900 -0.0346605766 0.0003092100 0.0016035561 0.1289465099 0.0019165469 -0.0008832993 0.0007899500 0.0008128668 -0.0013665024 0.0004119988 0.0000378933 0.0006972067 0.0008770006 -0.0002809898 -0.0023671190 -0.1183129576 -0.0006406266 -0.0009645710 0.0108251664 0.0001611004 -0.0016046641 -0.0017839929 0.0007412079 -0.0012158566 -0.0123239657 0.0000949880 -0.0011965469 0.0004341879 -0.0006165908 0.0023964817 tang*gmat*told is -0.994429999 tcov is 0.0004776731 -0.0010204578 0.0008993354 -0.0014831349 -0.0075550571 0.1221045670 -0.0871601257 -0.3004256349 0.0785143098 -0.1082830922 0.4530717026 0.0710694741 0.2077348733 -0.5078638240 0.0514364838 -0.3641915363 1.4049207770 0.1122582748 1.0216333073 -1.9476707971 0.0103667334 -0.0091164408 0.8282611995 0.1170945600 -0.0897766677 -0.1593571615 0.0053024405 -0.0256035227 0.5771021553 -0.5130227689 0.2949252715 -0.7948778370 -0.0028347575 -0.2698103627 -0.0973433045 -0.0241527199 -0.2496056558 0.1246732623 -0.1087457905 -0.2147442921 -0.0180153441 0.1624054342 -0.3572580962 3.5902095371 0.1104209772 0.3755383136 -1.3986371390 -0.1460278966 0.2679192689 0.4774198777 -0.0293557627 0.0544701733 0.5131908989 0.0589216960 -0.0328445452 0.0859040723 0.2141519440 -0.1364685873 Convergence (no ERROR) - go to next Pred, LA= 4 Energy at pes(x*) = -4.92639499E+02 ch2 1.08243831 cc3 1.50458442 cch3 109.193712 oc4 1.23389475 occ4 121.085806 hc5 1.08162237 hcc5 108.700377 dih5 -52.8780631 hc6 1.08076995 hcc6 113.044208 dih6 -174.209081 nc7 1.34798185 ncc7 116.746253 dih7 -116.442174 cn8 1.44849687 cnc8 122.910853 dih8 182.872191 cc9 1.52358879 ccn9 107.169082 dih9 186.576271 oc10 1.23298713 occ10 121.109068 dih10 -7.69574808 hc11 1.08493234 hcn11 109.338069 dih11 -55.487538 hn12 0.99485009 hnc12 121.440748 dih12 3.68122399 cc13 1.53880829 ccn13 111.581503 dih13 65.1085252 hc14 1.0784998 hcc14 108.955697 dih14 -59.0047484 hc15 1.08306718 hcc15 111.627152 dih15 -178.632808 hc16 1.08292029 hcc16 110.056811 dih16 60.6804755 nc17 1.34604845 ncc17 116.027896 dih17 -186.556853 cn18 1.45516889 cnc18 123.301369 dih18 175.851439 hc19 1.08197996 hcn19 110.785603 dih19 120.148564 hn20 0.991739051 hnc20 118.977505 dih20 -2.54048452 hc21 1.0768974 hcn21 108.567695 dih21 0.519115659 hc22 1.08291473 hcn22 110.502871 new step of NewtonTrajectory: Predictor energy before predictor -492.639499 in a.u. absolute in kcal to global Min: -1.46470064 guess point of predictor ch2 1.0824403123 cc3 1.5045679943 cch3 109.1765925495 oc4 1.2339912793 occ4 121.0637002715 hc5 1.0816009794 hcc5 108.7081229503 dih5 -52.8738244195 hc6 1.0807636468 hcc6 113.0571519551 dih6 -174.2249358680 nc7 1.3479992234 ncc7 116.7494319586 dih7 -116.4211673684 cn8 1.4492608168 cnc8 123.0589823298 dih8 182.5718940499 cc9 1.5237796458 ccn9 107.4100008933 dih9 182.4595798472 oc10 1.2330126280 occ10 121.0149174163 dih10 -2.8567852018 hc11 1.0847100743 hcn11 109.1830586376 dih11 -59.7949265158 hn12 0.9947281796 hnc12 121.2977709750 dih12 3.3775370830 cc13 1.5386209469 ccn13 111.6407894109 dih13 60.7077482426 hc14 1.0786727414 hcc14 108.9815019425 dih14 -58.9258485448 hc15 1.0830664561 hcc15 111.5396682245 dih15 -178.5156501053 hc16 1.0827507986 hcc16 110.1281761329 dih16 60.7923267737 nc17 1.3458876070 ncc17 116.0865398601 dih17 -181.8385328109 cn18 1.4550592658 cnc18 123.2813859731 dih18 176.0596819666 hc19 1.0820102433 hcn19 110.7769282053 dih19 120.1661195262 hn20 0.9919316538 hnc20 118.9594654601 dih20 -2.3690673223 hc21 1.0769101998 hcn21 108.5808943843 dih21 0.5346893938 hc22 1.0829193347 hcn22 110.5110411138 Node 5 ITall 8 30 5 0.000100000012 8 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 5 svd of hessian smallest SVD of hessian is 3.3160842E-05 Product of SVD of hessian is 8.58677359E-38 vector of singular values of hessian 1.1779402100 1.1333470667 0.8908659147 0.8190503148 0.8079934425 0.6727508050 0.6013289828 0.5405729675 0.5374412380 0.5247612631 0.5175016634 0.5072085708 0.4960165046 0.4813621067 0.4613031123 0.4387371986 0.4131237688 0.4088995748 0.4066287143 0.3992577045 0.3946887420 0.3937871538 0.3911660078 0.3794975586 0.3815738152 0.3691214883 0.3739328046 0.3734081021 0.3410953703 0.3480230366 0.3551707786 0.3543046643 0.3532620777 0.3010810986 0.2813955021 0.2741027384 0.2727098843 0.2656185071 0.2610348721 0.2631761907 0.2236036890 0.2090215877 0.2061835272 0.2034733455 0.1877502072 0.1816159446 0.1388282285 0.1525576729 0.1452768447 0.1048001574 0.0924606476 0.0825189499 0.0550648806 0.0294222440 0.0285746634 0.0000331608 0.0113459355 0.0064139433 0.0086014746 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.0061211492 Product of SVD of ginv(i,i) is 6.04875913E-14 vector of singular values 2.6682918801 2.1667453469 1.6488213710 0.7980482137 0.3273069142 6.8232788666 5.2188298621 4.8354663115 4.0989158153 3.8541583043 3.7297745073 3.3815859836 3.2819662108 3.0395930355 2.9926622394 2.8412990054 2.7318898985 2.5822799397 2.3571895127 2.0321203147 1.9990929567 1.7342631601 1.6441363986 1.3585495706 1.1555261066 0.9954461083 0.9075329907 0.8798668828 0.7352060457 0.6618890070 0.5946684357 0.5878610207 0.5145739808 0.4734299579 0.4566857977 0.4251837601 0.4120791828 0.3712784675 0.3158062023 0.2931335470 0.2633661933 0.2530267868 0.2527431742 0.2470950763 0.2213049926 0.1707014940 0.1884826167 0.1928282803 0.1959907472 0.1086580339 0.0902597630 0.0781215364 0.0669557374 0.0502874789 0.0396594508 0.0259039203 0.0061211492 0.0167719741 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 5 ITall = 8+ 0 X is 1.0824403123 1.5045679943 109.1765925495 1.2339912793 121.0637002715 1.0816009794 108.7081229503 -52.8738244195 1.0807636468 113.0571519551 -174.2249358680 1.3479992234 116.7494319586 -116.4211673684 1.4492608168 123.0589823298 182.5718940499 1.5237796458 107.4100008933 182.4595798472 1.2330126280 121.0149174163 -2.8567852018 1.0847100743 109.1830586376 -59.7949265158 0.9947281796 121.2977709750 3.3775370830 1.5386209469 111.6407894109 60.7077482426 1.0786727414 108.9815019425 -58.9258485448 1.0830664561 111.5396682245 -178.5156501053 1.0827507986 110.1281761329 60.7923267737 1.3458876070 116.0865398601 -181.8385328109 1.4550592658 123.2813859731 176.0596819666 1.0820102433 110.7769282053 120.1661195262 0.9919316538 118.9594654601 -2.3690673223 1.0769101998 108.5808943843 0.5346893938 1.0829193347 110.5110411138 IFLAG is 0 told is read -0.0001079723 0.0009274148 0.0021352205 -0.0000450362 -0.0050845150 0.0002758719 -0.0029624949 0.0018264764 0.0001109413 0.0005927901 0.0054724130 0.0011300188 -0.0005540762 -0.0091980251 0.0027278503 0.0113130486 0.0424468754 0.0056303454 -0.0043147538 -0.1276962841 0.0000513913 0.0002671569 0.1230150207 0.0023793619 0.0084379935 -0.1352579090 0.0006618896 -0.0054740900 0.0346605766 -0.0003092100 -0.0016035561 -0.1289465099 -0.0019165469 0.0008832993 -0.0007899500 -0.0008128668 0.0013665024 -0.0004119988 -0.0000378933 -0.0006972067 -0.0008770006 0.0002809898 0.0023671190 0.1183129576 0.0006406266 0.0009645710 -0.0108251664 -0.0001611004 0.0016046641 0.0017839929 -0.0007412079 0.0012158566 0.0123239657 -0.0000949880 0.0011965469 -0.0004341879 0.0006165908 -0.0023964817 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.226253164 energy= -492.638551 gradient is 0.0000078000 0.0000279000 0.0000524000 0.0000134000 0.0026306000 0.0000837000 0.0001610000 0.0000367000 0.0001092000 -0.0001945000 0.0006887000 -0.0002683000 0.0043941000 -0.0032248000 -0.0004377000 -0.0064776000 -0.0018169000 -0.0000521000 0.0074708000 -0.0066897000 -0.0000475000 -0.0006057000 0.0002999000 -0.0006519000 -0.0012665000 -0.0003132000 -0.0000652000 -0.0003116000 0.0016653000 -0.0014430000 -0.0017428000 -0.0035322000 0.0009462000 -0.0012264000 -0.0000717000 0.0000773000 -0.0007806000 0.0001461000 -0.0003071000 -0.0001136000 -0.0007675000 0.0004046000 -0.0028125000 0.0043160000 0.0002454000 0.0009891000 -0.0026516000 -0.0001054000 0.0002517000 0.0003837000 0.0005953000 -0.0004500000 -0.0000662000 0.0000129000 0.0001724000 -0.0002126000 0.0003370000 -0.0000463000 Diag of Hessian is 0.3782442000 0.3341346000 0.2555216000 0.7996470000 0.6422750000 0.3803453000 0.2582915000 0.2027634000 0.3799970000 0.2718991000 0.1951677000 0.5394557000 0.6712642000 0.1530145000 0.4031142000 0.5153615000 0.0853273000 0.3267051000 0.6464414000 0.3033840000 0.7995833000 0.7467686000 0.1553400000 0.3662310000 0.3132317000 0.2414865000 0.5305100000 0.3230097000 0.0532208000 0.3066947000 0.5459834000 0.3341040000 0.3896343000 0.2719243000 0.2276350000 0.3742241000 0.2696350000 0.2003263000 0.3756118000 0.2661621000 0.2081739000 0.5476435000 0.6894530000 0.1654141000 0.3872982000 0.4340476000 0.0509951000 0.3743650000 0.2975750000 0.2092037000 0.5402242000 0.3190027000 0.0410396000 0.3936728000 0.2937276000 0.2176560000 0.3721656000 0.2996619000 PES Cartesian grad norm 0.0156786616 projected Cart. grad norm 0.014484573 ( point ) in bohr,radian 2.0455163198 2.8432222559 1.9054910061 2.3319062230 2.1129601744 2.0439302101 1.8973146691 -0.9228223242 2.0423478803 1.9732195445 -3.0407987700 2.5473500749 2.0376619875 -2.0319326896 2.7387068079 2.1477844158 3.1864806728 2.8795270260 1.8746581652 3.1845204201 2.3300568396 2.1121087529 -0.0498603078 2.0498055496 1.9056038606 -1.0436183437 1.8797643639 2.1170454788 0.0589491427 2.9075730284 1.9484993547 1.0595500883 2.0383966406 1.9020860327 -1.0284500716 2.0466995604 1.9467344571 -3.1156858607 2.0461030541 1.9220992727 1.0610262621 2.5433596970 2.0260923378 -3.1736811045 2.7496642916 2.1516660917 3.0728211303 2.0447036070 1.9334221324 2.0972944351 1.8744796946 2.0762343487 -0.0413480250 2.0350659188 1.8950941118 0.0093320904 2.0464215412 1.9287815272 ginv I,I is 1.9999998173 1.9999998627 0.8383617406 1.9999998495 0.7708524559 2.0000000372 0.8365300082 1.7532167916 1.9999999861 0.8617776805 1.0739645404 2.0000001770 0.6799077794 1.1294815998 2.0000001185 0.7312471145 0.7019129369 2.0000000924 0.5837358832 0.7601291078 1.9999999843 0.7631795758 1.5571172191 2.0000000533 0.8597103506 1.7156415279 1.9999998983 1.0911998231 2.3529069158 1.9999998933 0.5958487070 1.4171993917 1.9999999428 0.8276765513 1.2964712421 2.0000001109 0.8374098408 0.8603735183 2.0000000872 0.8299840541 1.3091844871 2.0000001963 0.6704724381 0.6905310323 1.9999998054 0.7306444084 0.6938167327 2.0000001075 0.8690919122 1.2536715333 2.0000001979 1.0815101841 2.1955936673 2.0000001038 0.8613332039 1.9543128623 1.4962362320 0.8624761463 gmat I,I is 0.5862623841 0.8649749345 1.7970032716 0.6209192262 1.8819208460 0.8430796319 2.7765765751 2.0448890978 0.8276792993 2.8028178917 1.6117276105 1.9168027765 22.5658260643 3.1518760685 2.4665353184 36.1842874620 11.7575080942 4.0103976641 73.1136797948 28.6458633345 0.9373733383 5.0741688837 3.4855653716 0.9446123837 3.7911249841 3.3742494593 0.9274228136 3.3187195408 2.3030453779 3.1124853421 30.5760604557 21.5010972536 0.9271140077 3.6775518186 3.0723598829 0.9105123203 3.7444887041 3.0659365957 0.8633044207 3.8244421293 3.3712882529 3.4306656332 44.0812982570 19.5705548799 2.9713062424 23.1239269218 16.1521939257 0.8785160374 3.5639402788 3.1100436587 0.9133251185 3.2586178827 2.3701657464 0.8618451252 3.9109838665 3.0359578479 1.5792291661 3.7823925450 ginv*gmat I,I is 1.0000000001 1.0000000001 1.0000000001 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000001 1.0000000001 0.9999999999 1.0000000000 0.9999999997 0.9999999992 1.0000000000 1.0000000001 1.0000000027 0.9999999999 1.0000000002 1.0000000053 1.0000000003 1.0000000000 1.0000000000 0.9999999999 0.9999999999 1.0000000001 0.9999999996 1.0000000001 0.9999999999 1.0000000000 0.9999999999 1.0000000009 1.0000000012 1.0000000001 1.0000000000 1.0000000003 1.0000000000 0.9999999996 1.0000000000 1.0000000000 0.9999999998 1.0000000000 0.9999999998 0.9999999990 0.9999999992 1.0000000003 1.0000000013 0.9999999993 1.0000000001 1.0000000001 1.0000000000 1.0000000000 0.9999999997 1.0000000000 1.0000000001 0.9999999998 0.9999999998 0.9999999998 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000002 -0.0000000001 0.0000000002 -0.0000000001 0.0000000000 0.0000000007 0.0000000000 0.0000000001 -0.0000000008 0.9999999999 -0.0000000001 0.0000000015 0.0000000008 0.0000000001 0.0000000001 0.0000000002 -0.0000000002 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 -0.0000000002 0.0000000000 0.0000000003 -0.0000000005 -0.0000000001 -0.0000000001 -0.0000000001 0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 0.0000000002 -0.0000000001 0.0000000001 -0.0000000013 -0.0000000001 -0.0000000001 0.0000000007 0.0000000002 0.0000000000 0.0000000000 0.0000000001 0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000000 -0.0000000001 PES full grad-metric norm 0.0051641142 metric norm of rsel befor normalization 2.21586038 rgeq(I,I) is -0.1169656319 -0.1287600875 0.0187127639 -0.2705778013 -0.0583473774 -0.1250308010 0.1295808467 -0.0491340558 -0.1178071368 -0.0218472779 -0.0170038935 -0.1800353299 0.1602590642 0.0047968586 -0.0945268607 0.0226016202 0.0030996447 -0.0551394998 -0.0000443335 0.0055825692 -0.1662779076 -0.0027360245 -0.0406763958 -0.1188955769 -0.0074190007 0.0049531426 -0.1806196664 0.0000324831 0.0023772137 -0.0824333107 -0.0203473222 0.0870848616 -0.1125358393 0.0430015146 -0.0754354402 -0.1073097220 0.0008853825 -0.0727222160 -0.1099462981 -0.0416303603 -0.0006016793 -0.1065564214 -0.0005771093 -0.0001804018 -0.0954113557 -0.0084035536 -0.0226453536 -0.1237595720 -0.0440630374 0.0101617433 -0.1686947003 0.0055011304 0.0021915672 -0.1247866539 -0.0391642747 -0.1113644573 -0.1057663106 rgrad is -0.0009441875 -0.0004099546 -0.0007732122 0.0020058864 0.0007413515 -0.0005714634 -0.0018486112 0.0000474537 -0.0004869006 -0.0004242681 -0.0020757666 0.0005387479 0.0005641944 -0.0001341835 0.0008258781 -0.0010526397 -0.0007437364 0.0013966802 0.0003721111 0.0007931636 -0.0012039258 0.0003090654 -0.0008466564 -0.0003923392 0.0010514615 0.0005035904 0.0000640268 -0.0021154529 0.0008856330 -0.0005840563 0.0001287450 0.0016991756 -0.0000175810 0.0003718158 0.0003631455 0.0000034503 0.0010075170 -0.0006135083 0.0004700341 0.0002799188 -0.0013744465 0.0007744398 0.0004631603 -0.0001702863 0.0002137687 0.0004897168 0.0002393317 0.0001219949 -0.0005297286 0.0007954026 -0.0002947943 -0.0005396429 0.0000368293 -0.0000196114 -0.0003794293 -0.0001900754 0.0000214013 projected rgnorm 0.00626092015 tang is 0.0000751310 -0.0012143329 -0.0014561305 0.0003108967 0.0059797159 -0.0002106487 0.0026288035 -0.0020071528 -0.0000748551 -0.0009558771 -0.0049296878 -0.0015013046 0.0022517232 0.0072825065 -0.0037294145 -0.0169221831 -0.0330053575 -0.0070459996 0.0073965536 0.1231248162 -0.0002811254 0.0018042695 -0.1318267524 -0.0023791031 -0.0073265068 0.1344403445 -0.0006597938 0.0084529639 -0.0333173757 0.0011649583 -0.0007493354 0.1272074626 0.0019810334 -0.0017553303 -0.0026502853 0.0007256505 -0.0010427300 -0.0038282017 0.0000781246 -0.0003867237 -0.0023163840 0.0000696348 -0.0049542858 -0.1248033594 -0.0006690067 -0.0006723412 0.0050594486 0.0001302350 -0.0012516229 -0.0019590019 0.0011732471 -0.0017784773 -0.0152468857 0.0001329733 -0.0012625465 0.0002133651 -0.0005696634 0.0023822189 tang*gmat*told is -0.993920306 tcov is 0.0002343736 -0.0018264073 -0.0007796751 -0.0020262750 -0.0096330816 0.1000034772 -0.0338928335 -0.2881211873 0.0954010048 -0.1554638328 0.4426960506 -0.0043426047 -0.1287600911 -0.4494672180 0.0217825064 0.1316069938 1.2436342093 0.0836914770 -0.0283367512 -1.6595163410 0.0058159851 -0.0678271214 0.8657843270 0.1236809936 -0.0769229820 -0.1209067654 -0.0066986283 -0.0009775750 0.5728255816 -0.4277171213 0.5319400939 -0.9913252170 0.0095797314 -0.2266538481 -0.1234329063 -0.0030285774 -0.2354951770 0.1731484566 -0.1209856421 -0.1474822440 0.0088844382 0.0868830824 0.0518451547 3.6360362620 0.1012258311 0.1066831526 -1.1908635987 -0.1534759115 0.2521521220 0.4548921055 -0.0360593283 0.0616912359 0.5626796394 0.0809313742 -0.0773993633 0.1415433233 0.2023085246 -0.0895566372 delta von pred-step 0.0328034229 step-norm of corrector 0.152065666 dstep is -0.0000786689 0.0006939210 0.0015216786 -0.0003677530 -0.0018874040 0.0001434875 -0.0013108537 0.0006965070 0.0001209050 -0.0003254353 0.0029912087 0.0004622401 -0.0019163235 -0.0049606075 0.0001450133 0.0065459992 0.0276554689 0.0033539580 -0.0086312219 -0.0026071842 0.0001170057 0.0010357818 -0.0066756292 0.0019028496 0.0077674900 -0.0053106936 0.0005195764 -0.0021430236 0.0262415264 -0.0001717131 -0.0010002806 0.0004068134 -0.0014100117 0.0002754663 -0.0025841822 -0.0004027537 0.0023186593 -0.0028792166 0.0002802552 -0.0012897557 -0.0033256635 0.0001246793 0.0015946168 -0.0085650468 0.0005695729 0.0001189997 -0.0062844567 -0.0001836020 0.0008840383 0.0006052408 -0.0009252253 0.0014379010 0.0066904969 -0.0000863147 0.0002421270 -0.0004075020 0.0003494122 -0.0014212621 dNewtonStep norm whould be: 2.30281066 +++++++++++++++++++++++++++++++++++++++ Step LA = 5 svd of hessian smallest SVD of hessian is 1.9254485E-05 Product of SVD of hessian is 4.68959616E-38 vector of singular values of hessian 1.1847954326 1.1095326780 0.8796654588 0.8190402227 0.8089111374 0.6703701230 0.6017029760 0.5423660284 0.5390079890 0.5265529528 0.5175836452 0.5078619626 0.4957470080 0.4809505532 0.4612426671 0.4371786926 0.4130638470 0.4084502480 0.4065915743 0.4002795044 0.3948051709 0.3937668970 0.3911088270 0.3793039245 0.3817327836 0.3737615968 0.3719777438 0.3686290696 0.3392282609 0.3478604885 0.3543851514 0.3550625247 0.3529461444 0.3010140945 0.2814238383 0.2738711483 0.2722320908 0.2653923933 0.2612953630 0.2631668097 0.2217162898 0.2088466360 0.2061771173 0.2032810589 0.1878820781 0.1815405944 0.1390785313 0.1513637524 0.1449875690 0.1052300387 0.0936504969 0.0825917602 0.0552322887 0.0292321432 0.0285023982 0.0000192545 0.0109986766 0.0065040229 0.0084314800 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00608444762 Product of SVD of ginv(i,i) is 6.05979045E-14 vector of singular values 2.6675536401 2.1669020721 1.6494625000 0.7979519201 0.3272250100 6.8414284722 5.2215786349 4.8439586938 4.0800568808 3.8574308691 3.7291753923 3.3817518126 3.2802651050 3.0417086365 2.9919904587 2.8427594769 2.7315494720 2.5853799168 2.3541707408 2.0325286543 2.0008757930 1.7347275027 1.6492951043 1.3541924181 1.1561431892 0.9945264318 0.9065025264 0.8803423982 0.7351442042 0.6614717221 0.5944672191 0.5878118917 0.5149864856 0.4737287500 0.4564697632 0.4255887872 0.4116935765 0.3713386407 0.3149470713 0.2935202022 0.2638613242 0.2220343043 0.2472535274 0.2537826164 0.2526099142 0.1716199420 0.1877894487 0.1931649842 0.1960337223 0.1081706635 0.0900711638 0.0784307809 0.0669485731 0.0501455460 0.0399583471 0.0060844476 0.0258820632 0.0166850851 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 5 ITall = 8+ 1 X is 1.0823986825 1.5049352014 109.2637783128 1.2337966728 120.9555599865 1.0816769097 108.6330165658 -52.8339175057 1.0808276269 113.0385058850 -174.0535522353 1.3482438303 116.6396347096 -116.7053892410 1.4493375545 123.4340404544 184.1564356973 1.5255544835 106.9154683060 182.3101991964 1.2330745447 121.0742633416 -3.2392705792 1.0857170186 109.6281030314 -60.0992068450 0.9950031275 121.1749847648 4.8810657965 1.5385300803 111.5834775529 60.7310569320 1.0779265956 108.9972849998 -59.0739112802 1.0828533281 111.6725176189 -178.6806170640 1.0828991032 110.0542785722 60.6017802884 1.3459535844 116.1779046712 -182.3292738417 1.4553606707 123.2882041530 175.6996091205 1.0819130853 110.8275798678 120.2007972675 0.9914420458 119.0418511204 -1.9857300863 1.0768645240 108.5947672367 0.5113412478 1.0831042356 110.4296087936 told is read -0.0000751310 0.0012143329 0.0014561305 -0.0003108967 -0.0059797159 0.0002106487 -0.0026288035 0.0020071528 0.0000748551 0.0009558771 0.0049296878 0.0015013046 -0.0022517232 -0.0072825065 0.0037294145 0.0169221831 0.0330053575 0.0070459996 -0.0073965536 -0.1231248162 0.0002811254 -0.0018042695 0.1318267524 0.0023791031 0.0073265068 -0.1344403445 0.0006597938 -0.0084529639 0.0333173757 -0.0011649583 0.0007493354 -0.1272074626 -0.0019810334 0.0017553303 0.0026502853 -0.0007256505 0.0010427300 0.0038282017 -0.0000781246 0.0003867237 0.0023163840 -0.0000696348 0.0049542858 0.1248033594 0.0006690067 0.0006723412 -0.0050594486 -0.0001302350 0.0012516229 0.0019590019 -0.0011732471 0.0017784773 0.0152468857 -0.0001329733 0.0012625465 -0.0002133651 0.0005696634 -0.0023822189 Cartesian Rs * told = -0.222199396 energy= -492.638596 gradient is -0.0000006000 0.0000072000 -0.0000029000 -0.0000132000 0.0000405000 0.0001047000 0.0002903000 0.0000727000 0.0001793000 -0.0003493000 0.0009604000 0.0003950000 0.0018830000 -0.0020286000 -0.0000843000 -0.0028675000 -0.0001053000 0.0005479000 0.0026422000 -0.0058145000 0.0000384000 0.0002011000 0.0003842000 0.0001526000 0.0001513000 -0.0005001000 0.0000989000 0.0000968000 0.0024044000 -0.0009665000 -0.0021383000 -0.0030491000 0.0001185000 -0.0009047000 -0.0001703000 -0.0001651000 -0.0001284000 0.0002231000 -0.0001859000 -0.0003489000 -0.0006152000 0.0005655000 -0.0008342000 0.0036243000 0.0003642000 0.0011564000 -0.0030051000 -0.0001392000 0.0004705000 0.0004578000 -0.0000341000 0.0001164000 0.0001899000 0.0000162000 0.0001701000 -0.0002677000 0.0004400000 -0.0002623000 Diag of Hessian is 0.3783279000 0.3337691000 0.2554398000 0.8006794000 0.6357142000 0.3801660000 0.2582692000 0.2029611000 0.3798522000 0.2721894000 0.1953933000 0.5379654000 0.6654301000 0.1527030000 0.4025531000 0.5034430000 0.0852574000 0.3247049000 0.6592155000 0.3055945000 0.7987443000 0.7541934000 0.1556636000 0.3641809000 0.3126243000 0.2419245000 0.5291773000 0.3261402000 0.0541145000 0.3064142000 0.5336032000 0.3279678000 0.3911387000 0.2700427000 0.2256757000 0.3746988000 0.2682512000 0.1998017000 0.3752839000 0.2667683000 0.2088732000 0.5475321000 0.6856518000 0.1638748000 0.3867511000 0.4355653000 0.0514320000 0.3746126000 0.2971791000 0.2090118000 0.5418493000 0.3176196000 0.0402248000 0.3938058000 0.2935671000 0.2175799000 0.3717498000 0.3001278000 PES Cartesian grad norm 0.0103160997 projected Cart. grad norm 0.00882848421 ( point ) in bohr,radian 2.0454376509 2.8439161769 1.9070126847 2.3315384699 2.1110727704 2.0440736976 1.8960038154 -0.9221258172 2.0424687852 1.9728941092 -3.0378075613 2.5478123150 2.0357456640 -2.0368932971 2.7388518212 2.1543304150 3.2141361417 2.8828809841 1.8660269433 3.1819132359 2.3301738452 2.1131445347 -0.0565359370 2.0517083991 1.9133713506 -1.0489290373 1.8802839403 2.1149024552 0.0851906692 2.9074013154 1.9474990741 1.0599569017 2.0369866290 1.9023614990 -1.0310342539 2.0462968068 1.9490531164 -3.1185650773 2.0463833092 1.9208095170 1.0577005986 2.5434843763 2.0276869546 -3.1822461513 2.7502338644 2.1517850913 3.0665366736 2.0445200049 1.9343061707 2.0978996758 1.8735544693 2.0776722497 -0.0346575281 2.0349796040 1.8953362387 0.0089245884 2.0467709534 1.9273602651 ginv I,I is 1.9999999903 2.0000000089 0.8387485659 2.0000000784 0.7703464987 2.0000000871 0.8358802072 1.7474703601 1.9999997464 0.8614562534 1.0727135449 2.0000000494 0.6791498132 1.1270989166 2.0000002219 0.7326395075 0.7071207876 1.9999998121 0.5809656225 0.7674565686 2.0000000545 0.7626594340 1.5459359308 2.0000000423 0.8612923160 1.7376168450 2.0000001256 1.0899109474 2.3390947949 2.0000000288 0.5956155336 1.4292921180 2.0000001104 0.8285415585 1.2958896510 2.0000000474 0.8383818482 0.8616564144 2.0000000984 0.8294649519 1.3070516807 1.9999999976 0.6701261201 0.6911835155 1.9999999106 0.7304928332 0.6935068673 2.0000001138 0.8693474863 1.2541409818 2.0000000324 1.0826603920 2.2033995960 2.0000000748 0.8613278315 1.9548210329 1.4966390617 0.8620314706 gmat I,I is 0.5864139848 0.8649736007 1.7958008302 0.6206619788 1.8839808043 0.8433010619 2.7758756854 2.0479809775 0.8281141181 2.8030939682 1.6151199398 1.9262477522 22.6186061495 3.1490296491 2.4754444997 36.5885399398 11.7854507919 4.0047744564 73.8152817394 28.6156864451 0.9373152628 5.0766080789 3.4859969947 0.9441269376 3.7933073955 3.3604302833 0.9272746478 3.3216451120 2.3125289201 3.1078308207 30.5992441994 21.6038539452 0.9272055197 3.6693176252 3.0701229902 0.9110164678 3.7392481237 3.0573992426 0.8630290364 3.8320385634 3.3762383932 3.4411180690 44.0794567541 19.4550961258 2.9681070098 23.1681325284 16.1172617177 0.8788891096 3.5587385974 3.1083480277 0.9134245898 3.2545068136 2.3631005541 0.8618302826 3.9116987480 3.0358958216 1.5768110274 3.7770967394 ginv*gmat I,I is 1.0000000000 1.0000000001 0.9999999999 0.9999999999 1.0000000000 1.0000000001 1.0000000001 1.0000000003 1.0000000000 1.0000000000 1.0000000000 0.9999999997 1.0000000012 1.0000000006 1.0000000001 1.0000000039 1.0000000010 1.0000000001 1.0000000037 0.9999999995 1.0000000001 1.0000000005 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000001 0.9999999999 1.0000000000 0.9999999998 0.9999999997 1.0000000016 1.0000000001 0.9999999996 1.0000000001 1.0000000000 1.0000000001 0.9999999999 1.0000000000 1.0000000003 1.0000000002 0.9999999995 1.0000000015 1.0000000009 1.0000000002 0.9999999995 1.0000000013 1.0000000002 1.0000000003 0.9999999999 0.9999999999 0.9999999998 1.0000000001 1.0000000002 1.0000000004 1.0000000004 1.0000000000 1.0000000003 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000002 -0.0000000001 -0.0000000001 0.0000000002 0.0000000002 0.0000000004 0.0000000014 -0.0000000002 0.0000000000 -0.0000000024 1.0000000010 0.0000000002 0.0000000041 -0.0000000022 0.0000000001 0.0000000004 0.0000000002 0.0000000000 -0.0000000003 -0.0000000001 0.0000000000 -0.0000000002 0.0000000000 -0.0000000005 -0.0000000007 0.0000000014 0.0000000000 -0.0000000001 0.0000000002 0.0000000000 -0.0000000002 -0.0000000001 0.0000000000 -0.0000000005 0.0000000000 0.0000000005 -0.0000000017 0.0000000010 0.0000000001 0.0000000012 -0.0000000015 0.0000000000 0.0000000002 0.0000000002 0.0000000001 -0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 -0.0000000001 0.0000000002 -0.0000000003 PES full grad-metric norm 0.00243996521 metric norm of rsel befor normalization 2.19014756 rgeq(I,I) is -0.1175326367 -0.1286204624 0.0186412880 -0.2699154231 -0.0582315346 -0.1251295957 0.1292009728 -0.0494335937 -0.1176771598 -0.0214441314 -0.0167463723 -0.1793575319 0.1565693501 0.0067095116 -0.0938888565 0.0233891991 0.0030004636 -0.0536385007 -0.0001214791 0.0063548934 -0.1664628876 -0.0024135571 -0.0404951049 -0.1182696048 -0.0073714422 0.0050870763 -0.1808637510 -0.0005715828 0.0025601947 -0.0825105039 -0.0204508762 0.0867995612 -0.1132607525 0.0429608781 -0.0746553673 -0.1074919551 0.0006670300 -0.0727376799 -0.1098537622 -0.0414906536 -0.0005543649 -0.1065381003 -0.0007542500 -0.0006556550 -0.0952876066 -0.0098120651 -0.0225889648 -0.1238903955 -0.0439560854 0.0108389598 -0.1693209283 0.0065976614 0.0028761259 -0.1247661028 -0.0392507425 -0.1112964109 -0.1062988477 projected rgnorm 0.000114019428 tang is 0.0000667444 -0.0011801438 -0.0016558013 0.0002556496 0.0055832789 -0.0002127179 0.0026119299 -0.0020262092 -0.0000829205 -0.0007380877 -0.0052235849 -0.0015535161 0.0018266358 0.0071905279 -0.0035153078 -0.0152358983 -0.0369295345 -0.0067451654 0.0067087667 0.1232222364 -0.0002410711 0.0014741107 -0.1319976327 -0.0023779762 -0.0073151768 0.1342832265 -0.0006835279 0.0076312006 -0.0354094355 0.0012385538 -0.0003018760 0.1280369548 0.0018565354 -0.0013033442 -0.0006821227 0.0007142132 -0.0011248970 -0.0018719709 0.0000891212 -0.0003911740 -0.0003718288 0.0000368124 -0.0045342596 -0.1246242948 -0.0006858914 -0.0005670664 0.0041670893 0.0001160821 -0.0012652210 -0.0019496849 0.0010476153 -0.0017263095 -0.0167705977 0.0001205425 -0.0012196918 0.0002249170 -0.0005716343 0.0022848110 tang*gmat*told is -0.993785519 tcov is 0.0003342691 -0.0014703314 -0.0001632837 -0.0018158193 -0.0087591585 0.1013209918 -0.0364879172 -0.2959207227 0.0966889184 -0.1571170628 0.4445450639 -0.0130242954 -0.1596613441 -0.4426443186 0.0047468849 0.0637220284 1.2689976773 0.0808692619 0.0314810369 -1.6333510666 0.0065262981 -0.0629665540 0.8676008493 0.1212757338 -0.0782483367 -0.1198891128 -0.0053339615 -0.0065204674 0.5729992888 -0.4326013476 0.4644842226 -0.9836835174 0.0099639916 -0.2330953238 -0.1240981740 -0.0076265456 -0.2305683672 0.1602246846 -0.1179075976 -0.1533699467 -0.0076846831 0.0847327406 0.0259285281 3.6288447630 0.1008180567 0.1057723959 -1.1462864480 -0.1517502950 0.2470671288 0.4562532786 -0.0340472545 0.0548776583 0.5703537313 0.0805618053 -0.0778394100 0.1498761884 0.1983399932 -0.0816867825 delta von pred-step 0.00619479581 step-norm of corrector 0.0293049853 dstep is 0.0000097803 0.0000781607 -0.0000032430 -0.0000523908 0.0005340787 -0.0000383730 0.0005149340 -0.0002146661 0.0000263144 -0.0004630825 -0.0001919154 -0.0000413637 -0.0010560817 0.0009079771 -0.0000444758 0.0014168310 -0.0014413203 0.0003377450 -0.0008540594 -0.0011885721 0.0000615916 -0.0002599914 0.0019158021 0.0000952407 0.0002182752 -0.0019089038 -0.0000181729 -0.0007975823 -0.0004653774 -0.0000596438 0.0003417573 -0.0015839228 0.0000264262 0.0000454590 -0.0007059008 0.0000269018 0.0000444789 -0.0007061197 -0.0000072443 0.0001091896 -0.0007970209 -0.0001110390 0.0006095344 0.0011969394 0.0000583216 -0.0004871264 0.0019545587 -0.0000131673 -0.0000476150 -0.0001321029 -0.0000141912 0.0002784435 0.0015347932 0.0000044548 -0.0001355874 -0.0000178599 -0.0000583586 0.0001268037 dNewtonStep norm whould be: 2.2570729 +++++++++++++++++++++++++++++++++++++++ Step LA = 5 svd of hessian smallest SVD of hessian is 2.00659046E-05 Product of SVD of hessian is 4.8466013E-38 vector of singular values of hessian 1.1866566368 1.1085059107 0.8801275424 0.8190530011 0.8090070818 0.6704315030 0.6020021284 0.5424851777 0.5391500890 0.5266536058 0.5175291673 0.5077341962 0.4957426400 0.4810964347 0.4613364579 0.4371453930 0.4131024481 0.4084703314 0.4066140716 0.4002696424 0.3948151902 0.3937791504 0.3911524349 0.3793296943 0.3817494660 0.3738275090 0.3719193215 0.3685853931 0.3390984345 0.3478446759 0.3543925218 0.3551039031 0.3529165754 0.3010565091 0.2815326605 0.2739442925 0.2721712231 0.2653512086 0.2613437412 0.2631992932 0.2216027240 0.2089017542 0.2063196457 0.2033793902 0.1878626853 0.1815422478 0.1391132022 0.1513128377 0.1449682448 0.1052189550 0.0938190163 0.0825923662 0.0552249314 0.0292392745 0.0284729249 0.0000200659 0.0109415403 0.0064530998 0.0083854680 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00607979561 Product of SVD of ginv(i,i) is 6.04693842E-14 vector of singular values 2.6679317703 2.1668476284 1.6490997799 0.7980730935 0.3272599307 6.8478510177 5.2210703937 4.8427276743 4.0795797329 3.8574757197 3.7286700639 3.3815611070 3.2799055515 3.0418283023 2.9917232496 2.8423164202 2.7320902286 2.5859214282 2.3551017624 2.0326262417 2.0005948715 1.7344608229 1.6491613234 1.3547780172 1.1559876160 0.9945568997 0.9065024626 0.8802098018 0.7350333297 0.6614729850 0.5944296861 0.5877157568 0.5150126689 0.4735786729 0.4564823557 0.4254754272 0.4117032539 0.3709536181 0.3148301152 0.2935308855 0.2637818038 0.2526285863 0.2537069058 0.2472116196 0.2220495063 0.1716145064 0.1878241330 0.1930915150 0.1960477925 0.1081499680 0.0901616338 0.0784408482 0.0668641537 0.0501458227 0.0400037855 0.0258828076 0.0060797956 0.0166854369 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 5 ITall = 8+ 2 X is 1.0824038580 1.5049765623 109.2635925020 1.2337689488 120.9861604407 1.0816566036 108.6625201122 -52.8462169686 1.0808415519 113.0119732104 -174.0645481805 1.3482219416 116.5791256836 -116.6533659840 1.4493140189 123.5152188921 184.0738541263 1.5257332104 106.8665343065 182.2420990307 1.2331071376 121.0593669324 -3.1295032055 1.0857674178 109.6406092767 -60.2085789765 0.9949935108 121.1292866658 4.8544016351 1.5384985182 111.6030588018 60.6403048415 1.0779405798 108.9998896069 -59.1143564161 1.0828675639 111.6750660737 -178.7210747449 1.0828952697 110.0605346763 60.5561143520 1.3458948251 116.2128284181 -182.2606942635 1.4553915331 123.2602938636 175.8115970850 1.0819061174 110.8248517268 120.1932283306 0.9914345361 119.0578047556 -1.8977929129 1.0768668814 108.5869986482 0.5103179503 1.0830733536 110.4368741100 told is read -0.0000667444 0.0011801438 0.0016558013 -0.0002556496 -0.0055832789 0.0002127179 -0.0026119299 0.0020262092 0.0000829205 0.0007380877 0.0052235849 0.0015535161 -0.0018266358 -0.0071905279 0.0035153078 0.0152358983 0.0369295345 0.0067451654 -0.0067087667 -0.1232222364 0.0002410711 -0.0014741107 0.1319976327 0.0023779762 0.0073151768 -0.1342832265 0.0006835279 -0.0076312006 0.0354094355 -0.0012385538 0.0003018760 -0.1280369548 -0.0018565354 0.0013033442 0.0006821227 -0.0007142132 0.0011248970 0.0018719709 -0.0000891212 0.0003911740 0.0003718288 -0.0000368124 0.0045342596 0.1246242948 0.0006858914 0.0005670664 -0.0041670893 -0.0001160821 0.0012652210 0.0019496849 -0.0010476153 0.0017263095 0.0167705977 -0.0001205425 0.0012196918 -0.0002249170 0.0005716343 -0.0022848110 Cartesian Rs * told = -0.222652701 energy= -492.638595 gradient is -0.0000001000 -0.0000045000 -0.0000022000 0.0000014000 0.0000032000 0.0000894000 0.0003502000 0.0000674000 0.0001967000 -0.0004317000 0.0009716000 0.0003705000 0.0014760000 -0.0019343000 -0.0000762000 -0.0024024000 -0.0001482000 0.0005766000 0.0021871000 -0.0057503000 0.0000378000 0.0001996000 0.0003790000 0.0001654000 0.0001546000 -0.0005006000 0.0000815000 0.0000695000 0.0024305000 -0.0009187000 -0.0020926000 -0.0030663000 0.0001157000 -0.0008710000 -0.0001838000 -0.0001640000 -0.0001036000 0.0002231000 -0.0001850000 -0.0003325000 -0.0006202000 0.0005248000 -0.0005433000 0.0035826000 0.0003598000 0.0009805000 -0.0029428000 -0.0001445000 0.0004733000 0.0004383000 -0.0000361000 0.0001224000 0.0002033000 0.0000280000 0.0001504000 -0.0002611000 0.0004222000 -0.0002443000 Diag of Hessian is 0.3783159000 0.3337429000 0.2554138000 0.8007684000 0.6349414000 0.3802124000 0.2581555000 0.2028864000 0.3798168000 0.2723992000 0.1954897000 0.5380128000 0.6659608000 0.1524713000 0.4025901000 0.5025493000 0.0852663000 0.3245973000 0.6614868000 0.3057177000 0.7985492000 0.7558208000 0.1557601000 0.3640547000 0.3125577000 0.2419655000 0.5291568000 0.3266803000 0.0542673000 0.3064025000 0.5329531000 0.3274917000 0.3911036000 0.2700445000 0.2256468000 0.3746603000 0.2682373000 0.1997954000 0.3752978000 0.2667464000 0.2088492000 0.5477516000 0.6856751000 0.1636795000 0.3867159000 0.4362634000 0.0514668000 0.3746298000 0.2971679000 0.2089966000 0.5418903000 0.3174958000 0.0401916000 0.3938051000 0.2936527000 0.2176471000 0.3718236000 0.3000545000 PES Cartesian grad norm 0.0098882152 projected Cart. grad norm 0.00834067146 ( point ) in bohr,radian 2.0454474311 2.8439943377 1.9070094417 2.3314860792 2.1116068490 2.0440353246 1.8965187495 -0.9223404833 2.0424950997 1.9724310267 -3.0379994767 2.5477709514 2.0346895823 -2.0359853200 2.7388073453 2.1557472460 3.2126948213 2.8832187291 1.8651728838 3.1807246638 2.3302354369 2.1128845434 -0.0546201349 2.0518036398 1.9135896258 -1.0508379411 1.8802657674 2.1141048729 0.0847252917 2.9073416716 1.9478408314 1.0583729789 2.0370130553 1.9024069580 -1.0317401547 2.0463237086 1.9490975954 -3.1192711970 2.0463760649 1.9209187066 1.0569035777 2.5433733373 2.0282964890 -3.1810492119 2.7502921859 2.1512979649 3.0684912323 2.0445068375 1.9342585557 2.0977675730 1.8735402780 2.0779506932 -0.0331227349 2.0349840588 1.8952006513 0.0089067285 2.0467125948 1.9274870688 ginv I,I is 1.9999998988 1.9999997921 0.8387257039 2.0000000729 0.7704867349 1.9999999241 0.8360514793 1.7492980285 2.0000001521 0.8612781410 1.0729260607 1.9999998510 0.6788841020 1.1265236181 1.9999998532 0.7330019636 0.7079769200 2.0000000425 0.5807034426 0.7690395644 1.9999999350 0.7624952903 1.5440729135 1.9999998684 0.8613263444 1.7401869233 2.0000000235 1.0896525331 2.3340723460 1.9999999681 0.5957170924 1.4333967510 1.9999999628 0.8285540422 1.2961650436 1.9999997910 0.8383938714 0.8617180027 1.9999998520 0.8295152869 1.3078274344 2.0000000715 0.6702370313 0.6915396933 1.9999998044 0.7303957313 0.6930462738 1.9999998613 0.8693248260 1.2536018951 2.0000001384 1.0828086556 2.2055908990 2.0000000461 0.8612658850 1.9533334501 1.4953339758 0.8620354271 gmat I,I is 0.5864177683 0.8650229229 1.7958451963 0.6207311874 1.8833895621 0.8432188723 2.7758438219 2.0469621844 0.8283085891 2.8030844995 1.6149137147 1.9302661404 22.6499301345 3.1499516953 2.4767948229 36.5967884981 11.7886602975 4.0062581706 73.8775141016 28.6210106349 0.9373128764 5.0772362716 3.4884883784 0.9441079062 3.7933772467 3.3603431938 0.9272377343 3.3217440348 2.3153366739 3.1067061726 30.5827840092 21.6051346177 0.9271795997 3.6685794668 3.0699897785 0.9109411132 3.7394038094 3.0571407293 0.8629854823 3.8323566432 3.3757657462 3.4435163844 44.0747870023 19.4476662023 2.9682512202 23.1904129394 16.1057955706 0.8788641338 3.5586785815 3.1093651357 0.9134583840 3.2544331811 2.3625160748 0.8619168567 3.9120223307 3.0364776168 1.5800575816 3.7773003064 ginv*gmat I,I is 1.0000000001 0.9999999999 1.0000000000 1.0000000001 1.0000000000 0.9999999999 1.0000000000 1.0000000001 1.0000000001 0.9999999998 1.0000000000 0.9999999995 0.9999999995 0.9999999996 1.0000000001 0.9999999970 0.9999999996 1.0000000003 0.9999999957 1.0000000007 0.9999999998 1.0000000001 1.0000000000 1.0000000000 0.9999999997 1.0000000001 0.9999999999 1.0000000002 0.9999999998 1.0000000002 1.0000000005 1.0000000006 0.9999999998 1.0000000002 1.0000000001 1.0000000001 1.0000000002 1.0000000000 0.9999999999 0.9999999998 1.0000000002 1.0000000005 0.9999999987 0.9999999984 1.0000000001 1.0000000018 1.0000000001 0.9999999999 1.0000000000 0.9999999999 0.9999999999 1.0000000003 0.9999999998 1.0000000000 0.9999999999 1.0000000000 0.9999999999 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000003 -0.0000000007 0.0000000001 -0.0000000002 0.0000000010 0.9999999996 -0.0000000003 -0.0000000017 -0.0000000006 0.0000000001 -0.0000000003 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 -0.0000000001 0.0000000002 0.0000000000 0.0000000000 -0.0000000002 0.0000000008 0.0000000000 -0.0000000001 0.0000000001 0.0000000001 0.0000000002 -0.0000000001 0.0000000001 -0.0000000002 0.0000000002 -0.0000000003 0.0000000001 -0.0000000013 -0.0000000002 -0.0000000004 -0.0000000007 0.0000000000 0.0000000000 -0.0000000003 0.0000000000 -0.0000000001 -0.0000000004 0.0000000000 0.0000000000 -0.0000000002 -0.0000000001 -0.0000000002 PES full grad-metric norm 0.0024283811 metric norm of rsel befor normalization 2.18720999 rgeq(I,I) is -0.1175289999 -0.1286090894 0.0186292646 -0.2698481755 -0.0582415307 -0.1251387546 0.1293452683 -0.0494497705 -0.1176709354 -0.0214814807 -0.0168127632 -0.1793092913 0.1568973212 0.0066306282 -0.0938620856 0.0230343683 0.0029727620 -0.0535007866 -0.0001480693 0.0060673449 -0.1664522255 -0.0024350066 -0.0405384424 -0.1182494581 -0.0073828928 0.0051413529 -0.1809630872 -0.0003954962 0.0026071953 -0.0825150390 -0.0204319205 0.0867954463 -0.1132612631 0.0430416993 -0.0746197303 -0.1074834691 0.0006330787 -0.0727365006 -0.1098577781 -0.0414928819 -0.0005611738 -0.1065674219 -0.0007615624 -0.0005504312 -0.0952582583 -0.0096134748 -0.0225900859 -0.1238977548 -0.0439633166 0.0108146272 -0.1693219466 0.0065027876 0.0028619491 -0.1247531876 -0.0391987139 -0.1113409845 -0.1061747662 projected rgnorm 1.59346106E-05 tang is 0.0000643793 -0.0011762564 -0.0016541735 0.0002570925 0.0055721358 -0.0002115796 0.0026272211 -0.0020520674 -0.0000789420 -0.0007613649 -0.0052483065 -0.0015666796 0.0018229298 0.0071632400 -0.0035172956 -0.0152277169 -0.0369762976 -0.0067223667 0.0066508877 0.1231894513 -0.0002448736 0.0015034981 -0.1321807021 -0.0023694923 -0.0072318624 0.1343246732 -0.0006807061 0.0076347584 -0.0353694681 0.0012681371 -0.0003376867 0.1281709598 0.0018450656 -0.0013024198 -0.0009857069 0.0007060117 -0.0010997004 -0.0022056481 0.0000870538 -0.0004451182 -0.0006739459 0.0000427755 -0.0045500500 -0.1248320103 -0.0006807709 -0.0005522726 0.0041265117 0.0001152510 -0.0012610557 -0.0019424878 0.0010478780 -0.0017365695 -0.0168235879 0.0001213798 -0.0012180960 0.0002344865 -0.0005687052 0.0022846919 tang*gmat*told is -0.998956187 tcov is 0.0003351537 -0.0014667732 -0.0001597571 -0.0018127211 -0.0087391394 0.1011504768 -0.0365362342 -0.2940281167 0.0961650609 -0.1560336960 0.4437150397 -0.0108159997 -0.1504102364 -0.4433256449 0.0059561050 0.0565468899 1.2648628302 0.0816872972 0.0370866931 -1.6280083917 0.0068164921 -0.0631486814 0.8691146392 0.1209808808 -0.0783414446 -0.1194282795 -0.0050530181 -0.0069920793 0.5729925430 -0.4317108337 0.4668576256 -0.9808692190 0.0098888099 -0.2325498466 -0.1231067669 -0.0075060885 -0.2305266318 0.1610143401 -0.1177372088 -0.1526376896 -0.0064528456 0.0860854600 0.0193543673 3.6300771774 0.1004360007 0.1150421210 -1.1399043845 -0.1512686094 0.2451507718 0.4579027463 -0.0340781248 0.0541506770 0.5719409112 0.0800715364 -0.0768942096 0.1520834539 0.1987138967 -0.0817300410 Convergence (no ERROR) - go to next Pred, LA= 5 Energy at pes(x*) = -4.92638595E+02 ch2 1.08240386 cc3 1.50497656 cch3 109.263593 oc4 1.23376895 occ4 120.98616 hc5 1.0816566 hcc5 108.66252 dih5 -52.846217 hc6 1.08084155 hcc6 113.011973 dih6 -174.064548 nc7 1.34822194 ncc7 116.579126 dih7 -116.653366 cn8 1.44931402 cnc8 123.515219 dih8 184.073854 cc9 1.52573321 ccn9 106.866534 dih9 182.242099 oc10 1.23310714 occ10 121.059367 dih10 -3.12950321 hc11 1.08576742 hcn11 109.640609 dih11 -60.208579 hn12 0.994993511 hnc12 121.129287 dih12 4.85440164 cc13 1.53849852 ccn13 111.603059 dih13 60.6403048 hc14 1.07794058 hcc14 108.99989 dih14 -59.1143564 hc15 1.08286756 hcc15 111.675066 dih15 -178.721075 hc16 1.08289527 hcc16 110.060535 dih16 60.5561144 nc17 1.34589483 ncc17 116.212828 dih17 -182.260694 cn18 1.45539153 cnc18 123.260294 dih18 175.811597 hc19 1.08190612 hcn19 110.824852 dih19 120.193228 hn20 0.991434536 hnc20 119.057805 dih20 -1.89779291 hc21 1.07686688 hcn21 108.586999 dih21 0.51031795 hc22 1.08307335 hcn22 110.436874 new step of NewtonTrajectory: Predictor energy before predictor -492.638595 in a.u. absolute in kcal to global Min: -0.897358871 guess point of predictor ch2 1.0824073173 cc3 1.5049437897 cch3 109.2429928907 oc4 1.2338743671 occ4 120.9671563961 hc5 1.0816329843 hcc5 108.6720898434 dih5 -52.8430826121 hc6 1.0808321366 hcc6 113.0267239983 dih6 -174.0868181567 nc7 1.3482304075 ncc7 116.5891171383 dih7 -116.6230713424 cn8 1.4500758347 cnc8 123.6450987344 dih8 183.7134783060 cc9 1.5258459249 ccn9 107.1291914936 dih9 178.1341072009 oc10 1.2331288560 occ10 120.9634380002 dih10 1.7203683885 hc11 1.0855028608 hcn11 109.4672971603 dih11 -64.4994213765 hn12 0.9948609869 hnc12 120.9930488197 dih12 4.4916401453 cc13 1.5383160751 ccn13 111.6638548929 dih13 56.2422256252 hc14 1.0781428074 hcc14 109.0249589098 dih14 -59.0279162163 hc15 1.0828747923 hcc15 111.5821664032 dih15 -178.5956994032 hc16 1.0827199984 hcc16 110.1346056728 dih16 60.6774140781 nc17 1.3457336900 ncc17 116.2664210503 dih17 -177.5254878947 cn18 1.4552686175 cnc18 123.2411542168 dih18 176.0297631220 hc19 1.0819405642 hcn19 110.8142604216 dih19 120.2096999479 hn20 0.9916470236 hnc20 119.0358318147 dih20 -1.7452266919 hc21 1.0768814171 hcn21 108.5999536297 dih21 0.5268665428 hc22 1.0830717943 hcn22 110.4480104987 Node 6 ITall 11 30 6 0.000100000012 11 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 6 svd of hessian smallest SVD of hessian is 1.87257553E-05 Product of SVD of hessian is 4.01740631E-38 vector of singular values of hessian 1.1942218058 1.1707677067 0.9324753152 0.8189746512 0.8113188950 0.6933405157 0.6027382788 0.5440542082 0.5395132030 0.5258311299 0.5192073335 0.5057309323 0.4959220602 0.4832589101 0.4618290710 0.4405668298 0.4101742272 0.4131318658 0.4066449257 0.3992629575 0.3948003213 0.3916467024 0.3937818605 0.3793724508 0.3816839156 0.3689027889 0.3758509715 0.3732251768 0.3407033914 0.3477936273 0.3534157896 0.3543379943 0.3550430413 0.2999736472 0.2835442345 0.2745351996 0.2730878033 0.2609129907 0.2652822385 0.2637540266 0.2258147399 0.2101272617 0.2074548022 0.2038031372 0.1870596853 0.1815814055 0.1527362678 0.1391564081 0.1450304057 0.1033084967 0.0934533847 0.0825540195 0.0552897802 0.0284644422 0.0291365284 0.0000187258 0.0110539415 0.0045901250 0.0078700997 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00601145567 Product of SVD of ginv(i,i) is 5.44412163E-14 vector of singular values 2.6675530730 2.1668588383 1.6494618834 0.7978737419 0.3272102197 6.9031572950 5.2176968154 4.7827899813 4.1005043070 3.8539082227 3.7253773375 3.3790055073 3.2741871289 3.0428968281 2.9888723018 2.8306350149 2.7306411936 2.5933293737 2.3575588987 2.0327366431 1.9875964955 1.7286537093 1.6478941305 1.3589780890 1.1548083786 0.9958402616 0.9067167596 0.8760147425 0.7334227101 0.6606072265 0.5934533352 0.5863192029 0.5130039390 0.4709118660 0.4569024862 0.4249425877 0.4114693733 0.3511506660 0.3147133677 0.2924056347 0.2640691507 0.2534312916 0.2527461430 0.2472947675 0.2230375770 0.1693578588 0.1876203325 0.1919798663 0.1961644252 0.1081901598 0.0921913146 0.0778080580 0.0665919380 0.0511865043 0.0396263859 0.0262378060 0.0060114557 0.0163574037 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 6 ITall = 11+ 0 X is 1.0824073173 1.5049437897 109.2429928907 1.2338743671 120.9671563961 1.0816329843 108.6720898434 -52.8430826121 1.0808321366 113.0267239983 -174.0868181567 1.3482304075 116.5891171383 -116.6230713424 1.4500758347 123.6450987344 183.7134783060 1.5258459249 107.1291914936 178.1341072009 1.2331288560 120.9634380002 1.7203683885 1.0855028608 109.4672971603 -64.4994213765 0.9948609869 120.9930488197 4.4916401453 1.5383160751 111.6638548929 56.2422256252 1.0781428074 109.0249589098 -59.0279162163 1.0828747923 111.5821664032 -178.5956994032 1.0827199984 110.1346056728 60.6774140781 1.3457336900 116.2664210503 -177.5254878947 1.4552686175 123.2411542168 176.0297631220 1.0819405642 110.8142604216 120.2096999479 0.9916470236 119.0358318147 -1.7452266919 1.0768814171 108.5999536297 0.5268665428 1.0830717943 110.4480104987 IFLAG is 0 told is read -0.0000643793 0.0011762564 0.0016541735 -0.0002570925 -0.0055721358 0.0002115796 -0.0026272211 0.0020520674 0.0000789420 0.0007613649 0.0052483065 0.0015666796 -0.0018229298 -0.0071632400 0.0035172956 0.0152277169 0.0369762976 0.0067223667 -0.0066508877 -0.1231894513 0.0002448736 -0.0015034981 0.1321807021 0.0023694923 0.0072318624 -0.1343246732 0.0006807061 -0.0076347584 0.0353694681 -0.0012681371 0.0003376867 -0.1281709598 -0.0018450656 0.0013024198 0.0009857069 -0.0007060117 0.0010997004 0.0022056481 -0.0000870538 0.0004451182 0.0006739459 -0.0000427755 0.0045500500 0.1248320103 0.0006807709 0.0005522726 -0.0041265117 -0.0001152510 0.0012610557 0.0019424878 -0.0010478780 0.0017365695 0.0168235879 -0.0001213798 0.0012180960 -0.0002344865 0.0005687052 -0.0022846919 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.222737808 energy= -492.637396 gradient is 0.0000102000 0.0000296000 0.0000589000 0.0000897000 0.0033832000 0.0000787000 0.0003413000 0.0000552000 0.0001861000 -0.0004057000 0.0009281000 -0.0005723000 0.0049788000 -0.0038654000 -0.0008868000 -0.0080527000 -0.0022675000 -0.0000585000 0.0079406000 -0.0084326000 -0.0000579000 -0.0001695000 0.0004151000 -0.0005456000 -0.0010745000 -0.0003654000 -0.0000419000 -0.0003105000 0.0023033000 -0.0016578000 -0.0026541000 -0.0042141000 0.0010887000 -0.0015800000 -0.0001512000 0.0000600000 -0.0007551000 0.0000897000 -0.0003471000 -0.0002283000 -0.0008482000 0.0004423000 -0.0033685000 0.0051722000 0.0003194000 0.0010385000 -0.0032759000 -0.0001512000 0.0003451000 0.0004593000 0.0007367000 -0.0005468000 -0.0000110000 0.0000337000 0.0001552000 -0.0002420000 0.0004340000 -0.0000732000 Diag of Hessian is 0.3783144000 0.3337171000 0.2554817000 0.7994574000 0.6461236000 0.3802747000 0.2581456000 0.2028299000 0.3798425000 0.2724056000 0.1954080000 0.5391169000 0.6773741000 0.1543353000 0.4035678000 0.5420229000 0.0859250000 0.3257877000 0.6695910000 0.3101171000 0.7988037000 0.7534997000 0.1558062000 0.3641877000 0.3114894000 0.2408613000 0.5297546000 0.3262806000 0.0543225000 0.3071155000 0.5778550000 0.3429129000 0.3911370000 0.2738497000 0.2289432000 0.3744348000 0.2703121000 0.2001218000 0.3756610000 0.2663096000 0.2075451000 0.5477426000 0.7036452000 0.1649456000 0.3869742000 0.4358710000 0.0512852000 0.3745206000 0.2972932000 0.2090489000 0.5416430000 0.3192933000 0.0411342000 0.3937637000 0.2936950000 0.2176441000 0.3718380000 0.2999565000 PES Cartesian grad norm 0.0186880393 projected Cart. grad norm 0.0171574922 ( point ) in bohr,radian 2.0454539683 2.8439324065 1.9066499107 2.3316852909 2.1112751659 2.0439906906 1.8966857728 -0.9222857785 2.0424773073 1.9726884765 -3.0383881612 2.5477869496 2.0348639661 -2.0354565787 2.7402469689 2.1580140769 3.2064050767 2.8834317287 1.8697571166 3.1090266808 2.3302764787 2.1112102676 0.0300260927 2.0513036994 1.9105647587 -1.1257272687 1.8800153334 2.1117270739 0.0783939094 2.9069969040 1.9489019234 0.9816120158 2.0373952102 1.9028444998 -1.0302314886 2.0463373683 1.9474761902 -3.1170829845 2.0460448501 1.9222114894 1.0590206573 2.5430688360 2.0292318568 -3.0984042700 2.7500599091 2.1509639150 3.0722989480 2.0445719325 1.9340737025 2.0980550569 1.8739418213 2.0775671930 -0.0304599520 2.0350115273 1.8954267584 0.0091955559 2.0467096482 1.9276814355 ginv I,I is 1.9999999805 1.9999998477 0.8386188218 2.0000000363 0.7703390700 1.9999999252 0.8361423869 1.7488088671 2.0000001493 0.8613829357 1.0726808750 2.0000000488 0.6789360836 1.1265869192 1.9999999991 0.7331748641 0.7090174380 1.9999999523 0.5814535139 0.7705162244 2.0000001124 0.7620055398 1.5466050959 2.0000000895 0.8602300299 1.7073845094 2.0000001995 1.0889763593 2.3273299683 2.0000000385 0.5957031287 1.4690388338 1.9999997796 0.8285615703 1.2977503563 1.9999998194 0.8379508690 0.8606680732 2.0000001589 0.8301667457 1.3100477612 2.0000000320 0.6705099882 0.6920348883 1.9999999837 0.7304664712 0.6927731913 1.9999998699 0.8692841190 1.2530479167 1.9999999387 1.0824784962 2.2062686295 2.0000001249 0.8613823045 1.9531244972 1.4337519612 0.8627626159 gmat I,I is 0.5863713700 0.8649630357 1.7961662226 0.6206889763 1.8839120366 0.8403127069 2.7687802334 2.0555774900 0.8304181856 2.8046510056 1.6140540997 1.9489119673 22.9314911622 3.1550953521 2.4757561963 37.0979654130 11.5838181563 4.0247743891 73.8528593248 28.9486326703 0.9372490381 5.0774144931 3.4945630590 0.9449403960 3.7908544255 3.3537137767 0.9271827058 3.3187642018 2.3192469028 3.0932710297 30.5691389702 21.9379093417 0.9283712730 3.6637298892 3.0691620693 0.9108604827 3.7321476343 3.0696918746 0.8638836183 3.8366963619 3.3762245954 3.4515301888 45.2055391040 19.4299638346 2.9809940066 23.4737345296 15.8549213838 0.8818422925 3.5681572577 3.1250228135 0.9144146171 3.2570342079 2.3704723947 0.8642178213 3.9109089674 3.0436663115 1.7381464367 3.7666535794 ginv*gmat I,I is 1.0000000001 1.0000000001 1.0000000001 1.0000000000 1.0000000000 0.9999999999 0.9999999999 1.0000000000 1.0000000000 1.0000000002 0.9999999999 1.0000000005 0.9999999987 1.0000000000 0.9999999999 1.0000000025 1.0000000005 1.0000000000 1.0000000005 1.0000000001 1.0000000001 0.9999999999 1.0000000001 1.0000000001 1.0000000000 1.0000000002 1.0000000000 1.0000000000 0.9999999997 1.0000000003 1.0000000009 1.0000000021 1.0000000000 1.0000000003 0.9999999998 1.0000000001 0.9999999998 1.0000000001 1.0000000000 1.0000000001 0.9999999995 1.0000000003 1.0000000009 1.0000000004 0.9999999999 1.0000000013 0.9999999998 1.0000000000 1.0000000002 0.9999999997 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000002 1.0000000001 1.0000000001 0.9999999998 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000002 -0.0000000001 -0.0000000001 0.0000000002 -0.0000000002 0.0000000001 0.0000000007 -0.0000000001 0.0000000001 -0.0000000010 1.0000000005 0.0000000000 0.0000000020 -0.0000000011 -0.0000000001 0.0000000000 -0.0000000001 0.0000000001 -0.0000000001 -0.0000000001 -0.0000000001 -0.0000000001 -0.0000000001 -0.0000000002 -0.0000000003 0.0000000015 -0.0000000001 0.0000000000 0.0000000002 -0.0000000001 0.0000000000 -0.0000000001 0.0000000000 -0.0000000003 0.0000000001 0.0000000002 -0.0000000013 -0.0000000002 -0.0000000001 0.0000000010 -0.0000000005 0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000000 -0.0000000002 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 -0.0000000002 PES full grad-metric norm 0.0061032751 metric norm of rsel befor normalization 2.18123931 rgeq(I,I) is -0.1174076727 -0.1285478152 0.0185222902 -0.2683340731 -0.0547721471 -0.1251396264 0.1292912587 -0.0493678898 -0.1176882248 -0.0215127469 -0.0168173793 -0.1795426771 0.1579855653 0.0062177444 -0.0932756487 0.0285553671 0.0009994859 -0.0540373183 -0.0000813454 -0.0049943357 -0.1663939473 -0.0053592662 -0.0416199373 -0.1188982442 -0.0075170143 0.0058735523 -0.1810213228 0.0000261025 0.0025088512 -0.0820838560 -0.0196732090 0.0890389277 -0.1126530748 0.0437863346 -0.0749244449 -0.1074993218 0.0009283609 -0.0722572646 -0.1098950770 -0.0415299119 -0.0011232364 -0.1065759263 0.0026916403 0.0007647708 -0.0953560679 -0.0092211355 -0.0226976771 -0.1238389578 -0.0439547790 0.0107513697 -0.1691115477 0.0062988375 0.0028202371 -0.1247488374 -0.0391495936 -0.1124531288 -0.1067016298 rgrad is -0.0012616541 -0.0005216487 -0.0008481010 0.0025599140 0.0007487243 -0.0005426746 -0.0021542611 0.0001862542 -0.0007135585 -0.0004814033 -0.0026212464 0.0006630885 0.0006991661 -0.0003835908 0.0007827486 -0.0011914441 -0.0006712693 0.0014473506 0.0004834502 0.0006896400 -0.0011334186 0.0004420027 -0.0009222316 -0.0001175056 0.0011052252 0.0005620669 0.0001427160 -0.0022853558 0.0011362394 -0.0006496886 0.0003008713 0.0018326592 -0.0001595745 0.0002135169 0.0004668991 0.0000162905 0.0009813980 -0.0007275920 0.0005401550 0.0002161500 -0.0012792610 0.0008155240 0.0005945289 -0.0000939813 0.0002101095 0.0005364222 0.0002363697 0.0001153019 -0.0005699558 0.0009308954 -0.0002708777 -0.0005240741 0.0000486479 -0.0000467475 -0.0003873484 -0.0002330849 0.0000313238 projected rgnorm 0.00706139798 tang is 0.0000097722 -0.0013828947 -0.0004959340 0.0004806445 0.0059945691 -0.0001067490 0.0018380361 -0.0019820327 -0.0000137389 -0.0011547852 -0.0037856536 -0.0016818615 0.0035948479 0.0037172411 -0.0043484203 -0.0202412817 -0.0185521934 -0.0077506256 0.0098410429 0.1111637832 -0.0005599438 0.0040430984 -0.1449624502 -0.0023075385 -0.0049877253 0.1271112252 -0.0006255060 0.0102050266 -0.0293875275 0.0024548487 -0.0035952220 0.1211078276 0.0017637566 -0.0019404413 -0.0095893419 0.0003814162 -0.0002527414 -0.0128050183 0.0001493421 -0.0024074304 -0.0094258818 0.0005715237 -0.0075120184 -0.1347462648 -0.0006389123 -0.0000624066 -0.0061937892 0.0000427610 -0.0006011906 -0.0019523690 0.0015055554 -0.0023657255 -0.0215615075 0.0001685935 -0.0012154970 -0.0000380870 -0.0004041390 0.0019654665 tang*gmat*told is -0.990830195 tcov is -0.0000420234 -0.0023384725 -0.0024121751 -0.0022334890 -0.0102880231 0.0728036435 0.0281053429 -0.2616292679 0.1108824742 -0.2029977705 0.4186264076 -0.0926574538 -0.5169368725 -0.3573358225 -0.0166023402 0.6108721197 1.0455885510 0.0620412968 -1.0991100659 -1.1427460520 0.0035919799 -0.1244254163 0.8913357178 0.1182525981 -0.0825666467 -0.0850819179 -0.0151146378 0.0157004777 0.5266008406 -0.3262785511 0.8220525292 -1.2663214541 0.0254144076 -0.1879916545 -0.1451199844 0.0202584218 -0.2273117956 0.2495267423 -0.1341893296 -0.0472427029 0.0497085012 -0.0001936701 0.5168666361 3.6954329020 0.0945387351 -0.1990620124 -0.8444966773 -0.1590370249 0.2198021176 0.4343353134 -0.0428622714 0.0628111689 0.6400351469 0.1056354734 -0.1234543921 0.2230528781 0.1758895810 -0.0128590223 delta von pred-step 0.0426777835 step-norm of corrector 0.165477099 dstep is -0.0000620977 0.0008024639 0.0011570513 -0.0004615432 -0.0024079187 0.0001161844 -0.0013363757 0.0009880172 0.0000892873 0.0000785222 0.0027926745 0.0006335538 -0.0020814634 -0.0040589162 0.0005796545 0.0080552904 0.0238053669 0.0037477548 -0.0098761529 0.0024267286 0.0002307017 0.0000372619 -0.0017395058 0.0018899415 0.0068705771 -0.0023205691 0.0005183329 -0.0029105018 0.0264755596 -0.0008006209 0.0002616361 0.0029702562 -0.0014016220 0.0004272922 0.0006450381 -0.0002853481 0.0020043632 0.0012528519 0.0002583700 -0.0004212220 0.0000100606 -0.0000859148 0.0026767938 -0.0047580150 0.0005432978 0.0001056498 -0.0029380617 -0.0001522179 0.0006563300 0.0007097762 -0.0011477959 0.0016289216 0.0089905629 -0.0001123759 0.0003095604 -0.0002812787 0.0003805186 -0.0014256846 dNewtonStep norm whould be: 3.81033845 +++++++++++++++++++++++++++++++++++++++ Step LA = 6 svd of hessian smallest SVD of hessian is 1.21583111E-05 Product of SVD of hessian is 2.5193278E-38 vector of singular values of hessian 1.1999675109 1.1341305029 0.9220598568 0.8195349583 0.8121522676 0.6891653344 0.6033316376 0.5463035351 0.5412815971 0.5267943544 0.5189502682 0.5065232168 0.4957079487 0.4826997793 0.4618151739 0.4391589334 0.4130622747 0.4096745805 0.4065967971 0.4004674454 0.3948924519 0.3916617799 0.3937776855 0.3791833306 0.3818145054 0.3753380367 0.3720842189 0.3684465483 0.3386172653 0.3476707463 0.3530169233 0.3543977652 0.3549211096 0.3000359857 0.2837405025 0.2742822805 0.2723488935 0.2611616953 0.2650340481 0.2637093917 0.2238018303 0.2080701885 0.2093601486 0.2033769466 0.1872739456 0.1815414990 0.1514056931 0.1393790447 0.1447144202 0.1039221482 0.0949543402 0.0826290522 0.0554655075 0.0289049531 0.0283604068 0.0000121583 0.0106196228 0.0048837701 0.0077538033 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00597291959 Product of SVD of ginv(i,i) is 5.43699188E-14 vector of singular values 2.6663081434 2.1670240567 1.6506064182 0.7975542365 0.3270711251 6.9288446397 5.2234982550 4.7923960231 4.0809202446 3.8571242427 3.7237060527 3.3788082208 3.2726916452 3.0453777246 2.9877365672 2.8309051498 2.7315022789 2.5965316460 2.3558343126 2.0336503039 1.9883203821 1.7289491321 1.6519086873 1.3549725941 1.1552372457 0.9950398304 0.9056707154 0.8763349867 0.7331878940 0.6602178562 0.5930882489 0.5862495032 0.5135963279 0.4711848596 0.4566083300 0.4251649822 0.4110208939 0.3504040413 0.3137860131 0.2927010362 0.2644901605 0.2526775060 0.2540458016 0.2473115912 0.2237495601 0.1704150072 0.1871436637 0.1919138349 0.1961784487 0.1076511981 0.0921420869 0.0780910697 0.0664893892 0.0509764001 0.0400217063 0.0262426223 0.0059729196 0.0162817580 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 6 ITall = 11+ 1 X is 1.0823744566 1.5053684352 109.3092870453 1.2336301290 120.8291928161 1.0816944664 108.5955211586 -52.7864733950 1.0808793854 113.0312229889 -173.9268096948 1.3485656696 116.4698580688 -116.8556301089 1.4503825746 124.1066328749 185.0774253575 1.5278291508 106.5633296150 178.2731485063 1.2332509381 120.9655729476 1.6207020473 1.0865029745 109.8609522338 -64.6323801934 0.9951352768 120.8262893494 6.0085779687 1.5378924049 111.6788455372 56.4124087681 1.0774011012 109.0494409504 -58.9909582561 1.0827237926 111.6970079568 -178.5239162777 1.0828567219 110.1104714272 60.6779905075 1.3456882258 116.4197900369 -177.7981020730 1.4555561182 123.2472075047 175.8614245889 1.0818600140 110.8518653600 120.2503671269 0.9910396364 119.1291621491 -1.2301053848 1.0768219504 108.6176901340 0.5107504577 1.0832731560 110.3663247888 told is read -0.0000097722 0.0013828947 0.0004959340 -0.0004806445 -0.0059945691 0.0001067490 -0.0018380361 0.0019820327 0.0000137389 0.0011547852 0.0037856536 0.0016818615 -0.0035948479 -0.0037172411 0.0043484203 0.0202412817 0.0185521934 0.0077506256 -0.0098410429 -0.1111637832 0.0005599438 -0.0040430984 0.1449624502 0.0023075385 0.0049877253 -0.1271112252 0.0006255060 -0.0102050266 0.0293875275 -0.0024548487 0.0035952220 -0.1211078276 -0.0017637566 0.0019404413 0.0095893419 -0.0003814162 0.0002527414 0.0128050183 -0.0001493421 0.0024074304 0.0094258818 -0.0005715237 0.0075120184 0.1347462648 0.0006389123 0.0000624066 0.0061937892 -0.0000427610 0.0006011906 0.0019523690 -0.0015055554 0.0023657255 0.0215615075 -0.0001685935 0.0012154970 0.0000380870 0.0004041390 -0.0019654665 Cartesian Rs * told = -0.207653105 energy= -492.637499 gradient is -0.0000019000 0.0000084000 -0.0000048000 -0.0000260000 0.0000911000 0.0000933000 0.0004405000 0.0001162000 0.0002487000 -0.0005021000 0.0011588000 0.0003591000 0.0018714000 -0.0024463000 -0.0001998000 -0.0030930000 -0.0004385000 0.0005562000 0.0020417000 -0.0069879000 0.0000420000 0.0001609000 0.0005268000 0.0002069000 0.0002306000 -0.0005583000 0.0001077000 0.0001310000 0.0029878000 -0.0010950000 -0.0024573000 -0.0037417000 0.0001543000 -0.0010389000 -0.0002565000 -0.0001787000 -0.0001246000 0.0002531000 -0.0002297000 -0.0003966000 -0.0007461000 0.0005969000 -0.0009113000 0.0043538000 0.0003987000 0.0012323000 -0.0035273000 -0.0001740000 0.0005361000 0.0005277000 -0.0000442000 0.0001100000 0.0002453000 0.0000339000 0.0001524000 -0.0002802000 0.0005541000 -0.0003110000 Diag of Hessian is 0.3783728000 0.3332878000 0.2554330000 0.8008333000 0.6378150000 0.3801239000 0.2581490000 0.2030289000 0.3797383000 0.2725961000 0.1955611000 0.5371603000 0.6695272000 0.1536418000 0.4021920000 0.5242117000 0.0857418000 0.3237497000 0.6865765000 0.3117681000 0.7976249000 0.7637737000 0.1563670000 0.3621376000 0.3110354000 0.2415257000 0.5283361000 0.3299293000 0.0554165000 0.3071667000 0.5593818000 0.3347669000 0.3926030000 0.2716635000 0.2267271000 0.3747543000 0.2688849000 0.1997029000 0.3753548000 0.2668751000 0.2081087000 0.5479708000 0.6979957000 0.1629397000 0.3864820000 0.4374678000 0.0517724000 0.3747331000 0.2969593000 0.2089057000 0.5436863000 0.3176024000 0.0401340000 0.3939334000 0.2935083000 0.2175507000 0.3713920000 0.3004529000 PES Cartesian grad norm 0.0119581417 projected Cart. grad norm 0.0100794556 ( point ) in bohr,radian 2.0453918705 2.8447348704 1.9078069619 2.3312237477 2.1088672472 2.0441068749 1.8953493971 -0.9212977613 2.0425665946 1.9727669987 -3.0355954867 2.5484205033 2.0327825026 -2.0395154949 2.7408266235 2.1660693672 3.2302104436 2.8871794836 1.8598809637 3.1114534093 2.3305071805 2.1112475295 0.0282865869 2.0531936409 1.9174353359 -1.1280478378 1.8805336664 2.1088165721 0.1048694689 2.9061962831 1.9491635595 0.9845822720 2.0359935882 1.9032717920 -1.0295864505 2.0460520201 1.9494805535 -3.1158301326 2.0463032201 1.9217902673 1.0590307178 2.5429829211 2.0319086506 -3.1031622850 2.7506032068 2.1510695648 3.0693608863 2.0444197146 1.9347300325 2.0987648331 1.8727940255 2.0791961146 -0.0214693891 2.0348991515 1.8957363187 0.0089142771 2.0470901668 1.9262557509 ginv I,I is 1.9999999409 1.9999998047 0.8388553171 2.0000000120 0.7697089051 1.9999999819 0.8354755666 1.7421031607 2.0000000139 0.8611825509 1.0712697495 1.9999999927 0.6780640895 1.1240688082 1.9999999617 0.7347511300 0.7157120758 2.0000000398 0.5782153228 0.7801219640 1.9999998672 0.7611040301 1.5314609791 1.9999999369 0.8614079955 1.7320220323 2.0000002130 1.0873563619 2.3103834607 2.0000001164 0.5957879448 1.4857703361 1.9999999719 0.8295981882 1.2996323966 2.0000001355 0.8388923912 0.8618297163 2.0000001882 0.8300606621 1.3096126795 2.0000000383 0.6704075999 0.6932350493 1.9999998764 0.7303825827 0.6923735456 1.9999999417 0.8694535540 1.2533707979 2.0000001183 1.0839272216 2.2173533101 2.0000000584 0.8614198386 1.9538555797 1.4312404948 0.8620619722 gmat I,I is 0.5864723602 0.8649062201 1.7953751449 0.6203544946 1.8865146758 0.8406647693 2.7682850779 2.0581713415 0.8308017564 2.8049217660 1.6162430747 1.9607475930 23.0009326438 3.1538032801 2.4867221005 37.4339343872 11.6030322770 4.0230453242 74.6034667851 28.9447061907 0.9372160959 5.0807240979 3.5016061942 0.9444100117 3.7931434900 3.3430004387 0.9270701526 3.3217833549 2.3316214583 3.0876112216 30.5534856712 22.0163683501 0.9284833853 3.6565888450 3.0650088546 0.9110193762 3.7261610102 3.0633813289 0.8635715857 3.8438004777 3.3784031873 3.4646598584 45.2297119727 19.3040337860 2.9784692844 23.5485243371 15.7988892265 0.8821880513 3.5638922289 3.1252872747 0.9146089119 3.2524105691 2.3631317690 0.8643872084 3.9117642145 3.0444937405 1.7441010843 3.7654498492 ginv*gmat I,I is 1.0000000001 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000002 1.0000000001 1.0000000000 0.9999999998 1.0000000000 0.9999999994 1.0000000026 1.0000000002 1.0000000000 0.9999999995 1.0000000006 0.9999999995 0.9999999992 0.9999999975 1.0000000002 1.0000000000 1.0000000000 1.0000000001 0.9999999997 0.9999999998 1.0000000001 0.9999999998 1.0000000000 0.9999999997 1.0000000006 0.9999999981 1.0000000000 1.0000000000 1.0000000000 0.9999999999 1.0000000003 1.0000000001 0.9999999998 0.9999999999 0.9999999997 0.9999999997 0.9999999987 0.9999999999 1.0000000001 1.0000000017 1.0000000005 1.0000000000 0.9999999999 1.0000000001 0.9999999999 1.0000000001 0.9999999999 0.9999999999 0.9999999999 0.9999999999 0.9999999999 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000003 0.0000000000 -0.0000000001 0.0000000004 0.0000000001 0.0000000003 0.0000000018 -0.0000000002 0.0000000001 -0.0000000024 1.0000000006 -0.0000000005 0.0000000043 -0.0000000018 0.0000000001 -0.0000000003 -0.0000000003 0.0000000000 -0.0000000002 -0.0000000003 0.0000000001 0.0000000000 0.0000000002 -0.0000000004 0.0000000006 0.0000000015 -0.0000000001 -0.0000000001 0.0000000000 -0.0000000001 -0.0000000002 -0.0000000002 0.0000000001 -0.0000000004 0.0000000002 0.0000000002 -0.0000000038 0.0000000012 -0.0000000002 0.0000000019 -0.0000000003 0.0000000000 -0.0000000003 0.0000000004 0.0000000001 -0.0000000002 0.0000000002 -0.0000000001 0.0000000000 0.0000000001 0.0000000001 -0.0000000003 PES full grad-metric norm 0.00298957693 metric norm of rsel befor normalization 2.15655349 rgeq(I,I) is -0.1178356766 -0.1283996140 0.0185072124 -0.2677881858 -0.0551043759 -0.1252367668 0.1287641647 -0.0496312883 -0.1175765557 -0.0210789900 -0.0166081449 -0.1786799554 0.1543090874 0.0079534317 -0.0925104083 0.0278422671 0.0011384760 -0.0523559973 -0.0002275844 -0.0047182903 -0.1665002478 -0.0049268201 -0.0416611537 -0.1182461328 -0.0074517462 0.0060279378 -0.1813969555 -0.0003175557 0.0028648135 -0.0823724131 -0.0197890459 0.0883565174 -0.1134580904 0.0436938610 -0.0741356999 -0.1076326484 0.0008580148 -0.0722590127 -0.1098245365 -0.0415531907 -0.0011350557 -0.1066604828 0.0025256098 0.0004080198 -0.0952564143 -0.0102731539 -0.0226564048 -0.1239524049 -0.0438608285 0.0113744695 -0.1699081614 0.0072242839 0.0034532902 -0.1247375232 -0.0392525337 -0.1125172484 -0.1067091881 projected rgnorm 0.000190790846 tang is 0.0000131327 -0.0013051678 -0.0008659495 0.0003868764 0.0055864829 -0.0001224630 0.0019739362 -0.0020108527 -0.0000297748 -0.0009054649 -0.0042649754 -0.0017506736 0.0029444954 0.0041947284 -0.0041579775 -0.0179798115 -0.0248231786 -0.0072603806 0.0087558634 0.1111833748 -0.0005216195 0.0037158306 -0.1441161707 -0.0022696318 -0.0049943914 0.1263088500 -0.0006466656 0.0090983326 -0.0333648271 0.0024357380 -0.0027629598 0.1213950480 0.0016463946 -0.0013890383 -0.0081903077 0.0003863126 -0.0003594154 -0.0114230720 0.0001515813 -0.0022770019 -0.0080460751 0.0005110369 -0.0069264730 -0.1342869200 -0.0006443136 -0.0000925637 -0.0054579018 0.0000397530 -0.0006829441 -0.0019919278 0.0013465505 -0.0022130169 -0.0229104997 0.0001528835 -0.0011999727 -0.0000076238 -0.0004390755 0.0019564493 tang*gmat*told is -0.994713582 tcov is 0.0001053385 -0.0018965438 -0.0015074658 -0.0019817794 -0.0092899275 0.0776256526 0.0153145192 -0.2727396471 0.1094665509 -0.1960447173 0.4215514783 -0.0897449604 -0.4911767720 -0.3595247573 -0.0299121092 0.4865639736 1.0947960004 0.0608324514 -0.9403864875 -1.1797792023 0.0052799508 -0.1155463587 0.8965989869 0.1168967610 -0.0829570048 -0.0849536336 -0.0122538183 0.0082728852 0.5314633716 -0.3398771103 0.7327845097 -1.2161199805 0.0234148773 -0.1963208032 -0.1385906625 0.0143877449 -0.2230462044 0.2332073524 -0.1296029681 -0.0634062416 0.0366312945 0.0085141737 0.4232804450 3.6970194741 0.0936088932 -0.1481818255 -0.8334103211 -0.1561502528 0.2152355016 0.4412796953 -0.0401485451 0.0528969879 0.6436061047 0.1019534311 -0.1178120752 0.2266532496 0.1781581440 -0.0158672991 delta von pred-step 0.0072413082 step-norm of corrector 0.0296569384 dstep is 0.0000153146 0.0000833281 -0.0000256089 -0.0000483682 0.0005322942 -0.0000466606 0.0005851641 -0.0001934791 0.0000186619 -0.0004956331 -0.0002008421 -0.0000060573 -0.0011440357 0.0010990715 -0.0000370570 0.0015663809 -0.0017906741 0.0003709634 -0.0007546345 -0.0010994709 0.0000604862 -0.0002445211 0.0015088495 0.0000789658 0.0001560505 -0.0018143116 -0.0000180276 -0.0009174601 -0.0006791902 -0.0000546132 0.0004217309 -0.0015316263 0.0000278629 0.0000717192 -0.0005527078 0.0000206945 -0.0000060863 -0.0005664427 -0.0000050680 0.0001430827 -0.0006671394 -0.0001007776 0.0005960919 0.0008640305 0.0000630061 -0.0004709161 0.0018788855 -0.0000105238 -0.0000567041 -0.0001332544 -0.0000079804 0.0002851120 0.0015820880 0.0000019374 -0.0001244626 -0.0000133717 -0.0000514257 0.0001275129 dNewtonStep norm whould be: 3.51838397 +++++++++++++++++++++++++++++++++++++++ Step LA = 6 svd of hessian smallest SVD of hessian is 1.47303755E-05 Product of SVD of hessian is 3.0181791E-38 vector of singular values of hessian 1.2016763137 1.1325076349 0.9222137508 0.8195394314 0.8122284298 0.6889264904 0.6036247006 0.5464103381 0.5413332536 0.5268574165 0.5189263864 0.5063762128 0.4956997324 0.4828361612 0.4619015914 0.4390931904 0.4131008631 0.4096785162 0.4066245843 0.4004661467 0.3948985191 0.3916930865 0.3937899095 0.3792138804 0.3818284188 0.3753552783 0.3720389052 0.3684098227 0.3384716364 0.3476518497 0.3529865960 0.3544021844 0.3549582738 0.3000913983 0.2838332033 0.2743537265 0.2722810445 0.2612144769 0.2649802657 0.2637462383 0.2236767047 0.2082311527 0.2094096846 0.2034621626 0.1872604173 0.1815440672 0.1513511904 0.1394145745 0.1446852375 0.1039119712 0.0951142127 0.0826301465 0.0554691629 0.0289231377 0.0283230862 0.0000147304 0.0105705068 0.0048385636 0.0077141921 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00596938147 Product of SVD of ginv(i,i) is 5.42796879E-14 vector of singular values 2.6666758314 2.1669676685 1.6502536866 0.7976662707 0.3271037597 6.9363898973 5.2230238826 4.7912961527 4.0803802943 3.8571539648 3.7232856564 3.3786434356 3.2723008390 3.0455255976 2.9874705074 2.8304660767 2.7319636581 2.5970329852 2.3568580361 2.0337549563 1.9881090602 1.7287688586 1.6516376927 1.3556699557 1.1550275975 0.9950506427 0.9056787948 0.8762427554 0.7330667995 0.6602168703 0.5930773472 0.5861421519 0.5136303336 0.4710209260 0.4566200125 0.4250538145 0.4110492580 0.3500933432 0.3136600843 0.2926927243 0.2643893969 0.2527013495 0.2539543621 0.2472633424 0.2237567793 0.1704091218 0.1871726332 0.1918631580 0.1961913247 0.1076383907 0.0922325333 0.0781101530 0.0664001606 0.0509752622 0.0400629792 0.0262420471 0.0059693815 0.0162846415 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 6 ITall = 11+ 2 X is 1.0823825607 1.5054125305 109.3078197635 1.2336045336 120.8596910256 1.0816697747 108.6290485913 -52.7975589304 1.0808892609 113.0028253045 -173.9383170986 1.3485624642 116.4043096529 -116.7926579498 1.4503629649 124.1963798915 184.9748272869 1.5280254561 106.5200922440 178.2101534647 1.2332829460 120.9515629197 1.7071527581 1.0865447614 109.8698932687 -64.7363325929 0.9951257370 120.7737227554 5.9696632354 1.5378635049 111.7030089376 56.3246530427 1.0774158456 109.0535501603 -59.0226260832 1.0827347437 111.6966592348 -178.5563710537 1.0828540400 110.1186694635 60.6397662347 1.3456348966 116.4539435856 -177.7485967724 1.4555894596 123.2202259970 175.9690767965 1.0818544450 110.8486164536 120.2427322100 0.9910354134 119.1454978659 -1.1394584178 1.0768229756 108.6105589543 0.5099843146 1.0832459427 110.3736307416 told is read -0.0000131327 0.0013051678 0.0008659495 -0.0003868764 -0.0055864829 0.0001224630 -0.0019739362 0.0020108527 0.0000297748 0.0009054649 0.0042649754 0.0017506736 -0.0029444954 -0.0041947284 0.0041579775 0.0179798115 0.0248231786 0.0072603806 -0.0087558634 -0.1111833748 0.0005216195 -0.0037158306 0.1441161707 0.0022696318 0.0049943914 -0.1263088500 0.0006466656 -0.0090983326 0.0333648271 -0.0024357380 0.0027629598 -0.1213950480 -0.0016463946 0.0013890383 0.0081903077 -0.0003863126 0.0003594154 0.0114230720 -0.0001515813 0.0022770019 0.0080460751 -0.0005110369 0.0069264730 0.1342869200 0.0006443136 0.0000925637 0.0054579018 -0.0000397530 0.0006829441 0.0019919278 -0.0013465505 0.0022130169 0.0229104997 -0.0001528835 0.0011999727 0.0000076238 0.0004390755 -0.0019564493 Cartesian Rs * told = -0.20736644 energy= -492.637499 gradient is -0.0000002000 -0.0000054000 -0.0000030000 0.0000014000 0.0000045000 0.0000750000 0.0005110000 0.0001155000 0.0002640000 -0.0005950000 0.0011714000 0.0003566000 0.0013955000 -0.0023171000 -0.0001656000 -0.0025436000 -0.0004803000 0.0006074000 0.0016245000 -0.0069196000 0.0000442000 0.0001832000 0.0005015000 0.0002154000 0.0002322000 -0.0005553000 0.0000912000 0.0000952000 0.0030210000 -0.0010374000 -0.0023480000 -0.0037284000 0.0001435000 -0.0009951000 -0.0002680000 -0.0001795000 -0.0001042000 0.0002496000 -0.0002275000 -0.0003758000 -0.0007515000 0.0005597000 -0.0006036000 0.0043094000 0.0003966000 0.0010640000 -0.0034645000 -0.0001782000 0.0005378000 0.0005065000 -0.0000446000 0.0001211000 0.0002628000 0.0000446000 0.0001352000 -0.0002728000 0.0005389000 -0.0002928000 Diag of Hessian is 0.3783542000 0.3332625000 0.2554092000 0.8009024000 0.6369950000 0.3801803000 0.2580229000 0.2029450000 0.3797111000 0.2728205000 0.1956565000 0.5371458000 0.6701054000 0.1533450000 0.4021801000 0.5229746000 0.0856922000 0.3235808000 0.6886017000 0.3118888000 0.7974325000 0.7652468000 0.1564685000 0.3620283000 0.3110039000 0.2415849000 0.5283158000 0.3305040000 0.0555726000 0.3071459000 0.5583686000 0.3341106000 0.3925627000 0.2716414000 0.2266499000 0.3747241000 0.2688616000 0.1997130000 0.3753680000 0.2668496000 0.2080901000 0.5481745000 0.6980015000 0.1627444000 0.3864405000 0.4381669000 0.0518193000 0.3747472000 0.2969508000 0.2088944000 0.5437154000 0.3174838000 0.0401008000 0.3939358000 0.2935866000 0.2176146000 0.3714579000 0.3003835000 PES Cartesian grad norm 0.0115363199 projected Cart. grad norm 0.00960710606 ( point ) in bohr,radian 2.0454071851 2.8448181985 1.9077813530 2.3311753794 2.1093995413 2.0440602144 1.8959345612 -0.9214912404 2.0425852566 1.9722713656 -3.0357963287 2.5484144460 2.0316384670 -2.0384164234 2.7407895665 2.1676357482 3.2284197695 2.8875504469 1.8591263292 3.1103539384 2.3305676667 2.1110030084 0.0297954365 2.0532726067 1.9175913864 -1.1298621494 1.8805156388 2.1078991120 0.1041902787 2.9061416700 1.9495852903 0.9830506456 2.0360214511 1.9033435113 -1.0301391583 2.0460727147 1.9494744671 -3.1163965753 2.0462981521 1.9219333501 1.0583635784 2.5428821435 2.0325047425 -3.1022982545 2.7506662129 2.1505986487 3.0712397718 2.0444091908 1.9346733284 2.0986315787 1.8727860452 2.0794812267 -0.0198873011 2.0349010889 1.8956118562 0.0089009054 2.0470387411 1.9263832638 ginv I,I is 1.9999999751 1.9999999735 0.8388211526 1.9999998894 0.7698462262 1.9999999149 0.8356730078 1.7440313312 1.9999999794 0.8609971082 1.0714648386 2.0000001071 0.6777651152 1.1234638426 2.0000000591 0.7351333892 0.7167451809 2.0000001633 0.5779696935 0.7819736031 1.9999999446 0.7609373829 1.5297273139 2.0000000681 0.8614277362 1.7348132582 1.9999998747 1.0870423972 2.3048448351 1.9999999299 0.5959054328 1.4904618080 1.9999998698 0.8296173208 1.3000703840 1.9999999109 0.8388909046 0.8618775775 1.9999999188 0.8301195213 1.3104882096 1.9999999350 0.6705050161 0.6936238013 2.0000000753 0.7302849821 0.6919306754 1.9999998053 0.8694253347 1.2528416601 1.9999999655 1.0840700727 2.2195191854 2.0000001449 0.8613619532 1.9524271664 1.4301790056 0.8620622676 gmat I,I is 0.5864734061 0.8649537364 1.7954491677 0.6204232700 1.8859319650 0.8405722467 2.7682655950 2.0571002064 0.8310033031 2.8048835632 1.6160326820 1.9648405155 23.0319815886 3.1547052123 2.4881476803 37.4346290860 11.6079834898 4.0245379036 74.6596803764 28.9442983722 0.9372162897 5.0812923646 3.5041400206 0.9443939417 3.7932625614 3.3431339944 0.9270326471 3.3218926141 2.3347870322 3.0864615301 30.5351903758 22.0131085841 0.9284536539 3.6558981146 3.0646952906 0.9109202174 3.7263656016 3.0632671439 0.8635221465 3.8439646609 3.3778008701 3.4669685034 45.2182453932 19.2966997930 2.9786380919 23.5676800606 15.7899289732 0.8821692939 3.5639313429 3.1262034372 0.9146423688 3.2523797123 2.3625459685 0.8644615544 3.9120693399 3.0452094512 1.7473462814 3.7656548306 ginv*gmat I,I is 1.0000000001 1.0000000001 1.0000000001 1.0000000001 0.9999999999 1.0000000000 0.9999999998 0.9999999999 1.0000000002 1.0000000000 1.0000000000 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000049 1.0000000002 0.9999999999 0.9999999977 1.0000000002 0.9999999999 1.0000000001 0.9999999998 0.9999999999 0.9999999998 0.9999999998 0.9999999999 1.0000000000 1.0000000001 0.9999999997 1.0000000010 0.9999999998 1.0000000000 0.9999999999 1.0000000001 1.0000000000 0.9999999997 0.9999999996 0.9999999999 0.9999999998 1.0000000002 0.9999999999 0.9999999974 0.9999999998 1.0000000001 1.0000000004 1.0000000014 0.9999999999 0.9999999999 1.0000000001 0.9999999999 0.9999999999 0.9999999999 1.0000000001 1.0000000000 1.0000000000 0.9999999999 1.0000000002 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000003 0.0000000001 -0.0000000001 0.0000000003 -0.0000000001 0.0000000004 0.0000000019 -0.0000000004 0.0000000002 -0.0000000027 1.0000000002 0.0000000001 0.0000000035 -0.0000000005 0.0000000000 0.0000000004 0.0000000001 -0.0000000001 -0.0000000001 -0.0000000002 0.0000000001 0.0000000000 -0.0000000001 -0.0000000001 -0.0000000008 0.0000000004 0.0000000000 0.0000000001 0.0000000002 -0.0000000001 -0.0000000001 -0.0000000002 0.0000000000 0.0000000000 -0.0000000002 0.0000000004 -0.0000000016 -0.0000000003 0.0000000000 0.0000000012 -0.0000000004 0.0000000000 0.0000000000 0.0000000001 0.0000000000 -0.0000000001 -0.0000000001 -0.0000000001 0.0000000002 0.0000000000 0.0000000002 -0.0000000001 PES full grad-metric norm 0.00296587033 metric norm of rsel befor normalization 2.15343585 rgeq(I,I) is -0.1178214279 -0.1283898044 0.0184995130 -0.2676971547 -0.0552070350 -0.1252510889 0.1289117106 -0.0496475922 -0.1175718856 -0.0211121008 -0.0166857112 -0.1786114340 0.1547310101 0.0078511413 -0.0924918619 0.0273226336 0.0011116499 -0.0522237712 -0.0002503232 -0.0049818572 -0.1664916865 -0.0049220082 -0.0416768231 -0.1182310079 -0.0074587950 0.0060774716 -0.1814874123 -0.0001090370 0.0029199516 -0.0823779665 -0.0197827599 0.0883386590 -0.1134640934 0.0437746623 -0.0740907481 -0.1076265654 0.0008315144 -0.0722646233 -0.1098279175 -0.0415619627 -0.0011384937 -0.1066840875 0.0025066291 0.0005050167 -0.0952258334 -0.0100882767 -0.0226577806 -0.1239591295 -0.0438675035 0.0113557952 -0.1699050333 0.0071420042 0.0034454320 -0.1247257894 -0.0392048124 -0.1125573754 -0.1065712140 projected rgnorm 1.90617822E-05 tang is 0.0000105710 -0.0012994218 -0.0008720741 0.0003855548 0.0055652689 -0.0001223420 0.0019955549 -0.0020330372 -0.0000266237 -0.0009246547 -0.0042974650 -0.0017645826 0.0029162337 0.0042053880 -0.0041566131 -0.0179042367 -0.0249860481 -0.0072144151 0.0086634049 0.1111694483 -0.0005222551 0.0037412156 -0.1442140491 -0.0022576690 -0.0049070157 0.1263155049 -0.0006435867 0.0090604370 -0.0333893069 0.0024581712 -0.0027684495 0.1215080425 0.0016347105 -0.0013829327 -0.0085681095 0.0003791903 -0.0003242942 -0.0118361096 0.0001486894 -0.0023249087 -0.0084260832 0.0005105864 -0.0069240657 -0.1344539243 -0.0006400802 -0.0000834439 -0.0053685160 0.0000402341 -0.0006859556 -0.0019820570 0.0013411412 -0.0022108463 -0.0228909352 0.0001524584 -0.0011973073 0.0000059059 -0.0004375944 0.0019567545 tang*gmat*told is -0.998973867 tcov is 0.0001096219 -0.0018826397 -0.0014838662 -0.0019724036 -0.0092455752 0.0777111678 0.0145626375 -0.2708859693 0.1087009588 -0.1942115874 0.4207997655 -0.0864817744 -0.4768053898 -0.3610620742 -0.0285339403 0.4726893481 1.0923966152 0.0617125489 -0.9250020334 -1.1785928270 0.0056126225 -0.1152781599 0.8980078551 0.1165905397 -0.0831762242 -0.0847741600 -0.0118149358 0.0076759776 0.5316794237 -0.3399047024 0.7331869512 -1.2098016841 0.0231546272 -0.1961166715 -0.1368509064 0.0143265321 -0.2231974862 0.2338951924 -0.1292907488 -0.0634738896 0.0381533801 0.0105798676 0.4120349800 3.6980552782 0.0933388462 -0.1362349201 -0.8302835593 -0.1556362032 0.2136300734 0.4431324005 -0.0401095719 0.0520159634 0.6445803607 0.1012619058 -0.1164719911 0.2281349479 0.1788699943 -0.0165499123 Convergence (no ERROR) - go to next Pred, LA= 6 Energy at pes(x*) = -4.92637499E+02 ch2 1.08238256 cc3 1.50541253 cch3 109.30782 oc4 1.23360453 occ4 120.859691 hc5 1.08166977 hcc5 108.629049 dih5 -52.7975589 hc6 1.08088926 hcc6 113.002825 dih6 -173.938317 nc7 1.34856246 ncc7 116.40431 dih7 -116.792658 cn8 1.45036296 cnc8 124.19638 dih8 184.974827 cc9 1.52802546 ccn9 106.520092 dih9 178.210153 oc10 1.23328295 occ10 120.951563 dih10 1.70715276 hc11 1.08654476 hcn11 109.869893 dih11 -64.7363326 hn12 0.995125737 hnc12 120.773723 dih12 5.96966324 cc13 1.5378635 ccn13 111.703009 dih13 56.324653 hc14 1.07741585 hcc14 109.05355 dih14 -59.0226261 hc15 1.08273474 hcc15 111.696659 dih15 -178.556371 hc16 1.08285404 hcc16 110.118669 dih16 60.6397662 nc17 1.3456349 ncc17 116.453944 dih17 -177.748597 cn18 1.45558946 cnc18 123.220226 dih18 175.969077 hc19 1.08185445 hcn19 110.848616 dih19 120.242732 hn20 0.991035413 hnc20 119.145498 dih20 -1.13945842 hc21 1.07682298 hcn21 108.610559 dih21 0.509984315 hc22 1.08324594 hcn22 110.373631 new step of NewtonTrajectory: Predictor energy before predictor -492.637499 in a.u. absolute in kcal to global Min: -0.209349206 guess point of predictor ch2 1.0823870515 cc3 1.5053602270 cch3 109.2845190325 oc4 1.2337211950 occ4 120.8451647048 hc5 1.0816446224 hcc5 108.6404117081 dih5 -52.7963213940 hc6 1.0808774654 hcc6 113.0185718713 dih6 -173.9667746189 nc7 1.3485570944 ncc7 116.4220014194 dih7 -116.7552971995 cn8 1.4511128169 cnc8 124.3032896856 dih8 184.5618952591 cc9 1.5280473568 ccn9 106.8081285665 dih9 174.0989930406 oc10 1.2332982439 occ10 120.8561287825 dih10 6.5575750033 hc11 1.0862367919 hcn11 109.6798063144 dih11 -69.0173036922 hn12 0.9949821818 hnc12 120.6466234953 dih12 5.5453174502 cc13 1.5376999189 ccn13 111.7621736102 dih13 51.9231393506 hc14 1.0776483633 hcc14 109.0774281611 dih14 -58.9364063056 hc15 1.0827478074 hcc15 111.5989890296 dih15 -178.4326343933 hc16 1.0826731836 hcc16 110.1934044688 dih16 60.7626346209 nc17 1.3454778779 ncc17 116.4997227788 dih17 -173.0040942004 cn18 1.4554531756 cnc18 123.2019583593 dih18 176.1897714304 hc19 1.0818924801 hcn19 110.8365936471 dih19 120.2578274831 hn20 0.9912733846 hnc20 119.1189555062 dih20 -1.0121325415 hc21 1.0768399463 hcn21 108.6230720473 dih21 0.5272363333 hc22 1.0832371272 hcn22 110.3878662868 Node 7 ITall 14 30 7 0.000100000012 14 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 7 svd of hessian smallest SVD of hessian is 1.86723721E-05 Product of SVD of hessian is 1.94424438E-38 vector of singular values of hessian 1.2386955856 1.1976450657 0.9641412777 0.8187055255 0.8150499573 0.7120281427 0.6037638601 0.5480124290 0.5409265997 0.5265946173 0.5212971610 0.5037083232 0.4958231635 0.4848113682 0.4623989734 0.4411628422 0.4108672695 0.4131177510 0.4066417253 0.3993930247 0.3948576983 0.3919345659 0.3937864525 0.3792661608 0.3817553779 0.3774141846 0.3686437220 0.3731130568 0.3392923184 0.3477424418 0.3533382062 0.3543521155 0.3548915771 0.2988963021 0.2860189504 0.2748891593 0.2732226357 0.2608706653 0.2650181397 0.2640746640 0.2279480261 0.2082799129 0.2110899534 0.2039532642 0.1866447210 0.1815723177 0.1526705517 0.1394356997 0.1444604027 0.1015579803 0.0944100641 0.0825867487 0.0556201527 0.0282811407 0.0287535010 0.0106524281 0.0000186724 0.0020019483 0.0071279020 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00595115046 Product of SVD of ginv(i,i) is 4.8667061E-14 vector of singular values 2.6663328112 2.1669747372 1.6505831449 0.7974756339 0.3270584948 6.9864899342 5.2201152007 4.7328086820 4.1031042819 3.8526115856 3.7208295004 3.3768986956 3.2656462588 3.0467910434 2.9843443920 2.8205909443 2.7304718515 2.6047307215 2.3581125496 2.0342592317 1.9760168115 1.7243147645 1.6476376229 1.3611911411 1.1540098650 0.9951373412 0.9059001692 0.8725273126 0.7314893134 0.6594307690 0.5933490950 0.5842578300 0.5117254722 0.4685307454 0.4570372668 0.4245147718 0.4112528801 0.3315301716 0.3122817493 0.2896910632 0.2646333458 0.2536720633 0.2528045884 0.2473414392 0.2246720408 0.1681108188 0.1962966277 0.1919740151 0.1858061668 0.1077046121 0.0944436410 0.0780018434 0.0661912715 0.0518254807 0.0393931705 0.0265416313 0.0059511505 0.0159625035 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 7 ITall = 14+ 0 X is 1.0823870515 1.5053602270 109.2845190325 1.2337211950 120.8451647048 1.0816446224 108.6404117081 -52.7963213940 1.0808774654 113.0185718713 -173.9667746189 1.3485570944 116.4220014194 -116.7552971995 1.4511128169 124.3032896856 184.5618952591 1.5280473568 106.8081285665 174.0989930406 1.2332982439 120.8561287825 6.5575750033 1.0862367919 109.6798063144 -69.0173036922 0.9949821818 120.6466234953 5.5453174502 1.5376999189 111.7621736102 51.9231393506 1.0776483633 109.0774281611 -58.9364063056 1.0827478074 111.5989890296 -178.4326343933 1.0826731836 110.1934044688 60.7626346209 1.3454778779 116.4997227788 -173.0040942004 1.4554531756 123.2019583593 176.1897714304 1.0818924801 110.8365936471 120.2578274831 0.9912733846 119.1189555062 -1.0121325415 1.0768399463 108.6230720473 0.5272363333 1.0832371272 110.3878662868 IFLAG is 0 told is read -0.0000105710 0.0012994218 0.0008720741 -0.0003855548 -0.0055652689 0.0001223420 -0.0019955549 0.0020330372 0.0000266237 0.0009246547 0.0042974650 0.0017645826 -0.0029162337 -0.0042053880 0.0041566131 0.0179042367 0.0249860481 0.0072144151 -0.0086634049 -0.1111694483 0.0005222551 -0.0037412156 0.1442140491 0.0022576690 0.0049070157 -0.1263155049 0.0006435867 -0.0090604370 0.0333893069 -0.0024581712 0.0027684495 -0.1215080425 -0.0016347105 0.0013829327 0.0085681095 -0.0003791903 0.0003242942 0.0118361096 -0.0001486894 0.0023249087 0.0084260832 -0.0005105864 0.0069240657 0.1344539243 0.0006400802 0.0000834439 0.0053685160 -0.0000402341 0.0006859556 0.0019820570 -0.0013411412 0.0022108463 0.0228909352 -0.0001524584 0.0011973073 -0.0000059059 0.0004375944 -0.0019567545 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.20742937 energy= -492.6361 gradient is 0.0000120000 0.0000374000 0.0000648000 0.0001764000 0.0040503000 0.0000670000 0.0004996000 0.0001013000 0.0002487000 -0.0005642000 0.0011138000 -0.0008607000 0.0055738000 -0.0043848000 -0.0013049000 -0.0095568000 -0.0027245000 -0.0000658000 0.0083657000 -0.0099654000 -0.0000685000 0.0003490000 0.0005531000 -0.0004428000 -0.0008589000 -0.0003819000 -0.0000105000 -0.0003149000 0.0028570000 -0.0017885000 -0.0034864000 -0.0045504000 0.0012079000 -0.0018844000 -0.0002454000 0.0000295000 -0.0006637000 -0.0000299000 -0.0003785000 -0.0003321000 -0.0008474000 0.0004727000 -0.0040467000 0.0057058000 0.0003694000 0.0011698000 -0.0037740000 -0.0001858000 0.0004074000 0.0005199000 0.0008690000 -0.0006461000 0.0000079000 0.0000456000 0.0001342000 -0.0002513000 0.0005433000 -0.0001137000 Diag of Hessian is 0.3783543000 0.3332449000 0.2554817000 0.7993879000 0.6511999000 0.3802521000 0.2580169000 0.2028843000 0.3797406000 0.2728260000 0.1955515000 0.5385885000 0.6844867000 0.1548770000 0.4036589000 0.5705151000 0.0856460000 0.3246203000 0.6913283000 0.3189329000 0.7977879000 0.7583008000 0.1568764000 0.3622840000 0.3101892000 0.2409319000 0.5290776000 0.3295218000 0.0554838000 0.3076731000 0.6080721000 0.3502158000 0.3924979000 0.2757720000 0.2296300000 0.3744159000 0.2705081000 0.2006988000 0.3757754000 0.2663932000 0.2068322000 0.5480984000 0.7202351000 0.1624238000 0.3867017000 0.4376677000 0.0518074000 0.3746284000 0.2970508000 0.2089372000 0.5434803000 0.3196274000 0.0410633000 0.3938842000 0.2936098000 0.2176263000 0.3714879000 0.3002304000 PES Cartesian grad norm 0.0214096664 projected Cart. grad norm 0.0196629122 ( point ) in bohr,radian 2.0454156715 2.8447193591 1.9073746786 2.3313958375 2.1091460092 2.0440126834 1.8961328850 -0.9214696413 2.0425629664 1.9725461951 -3.0362930062 2.5484042986 2.0319472465 -2.0377643553 2.7422065819 2.1695016761 3.2212127460 2.8875918333 1.8641535114 3.0386006530 2.3305965756 2.1093373685 0.1144512748 2.0526906285 1.9142737431 -1.2045791903 1.8802443587 2.1056808114 0.0967840476 2.9058325372 1.9506179087 0.9062297396 2.0364608460 1.9037602610 -1.0286343393 2.0460974015 1.9477698005 -3.1142369632 2.0459563829 1.9232377220 1.0605080363 2.5425854210 2.0333037402 -3.0194910632 2.7504086734 2.1502798183 3.0750916198 2.0444810667 1.9344634908 2.0988950409 1.8732357457 2.0790179751 -0.0176650453 2.0349331589 1.8958302509 0.0092020100 2.0470220822 1.9266317210 ginv I,I is 2.0000000902 1.9999998960 0.8387059670 1.9999998932 0.7697189755 2.0000000298 0.8357834000 1.7437446119 2.0000000826 0.8611179691 1.0712730267 1.9999998822 0.6778657450 1.1236526057 1.9999999665 0.7352196986 0.7174955253 2.0000002261 0.5788659541 0.7849784786 1.9999999471 0.7604925461 1.5304155626 2.0000001065 0.8602842760 1.6988542223 1.9999999435 1.0864436924 2.2992390893 2.0000000015 0.5958834398 1.5246880434 2.0000000310 0.8295805971 1.3015690643 2.0000001805 0.8384084732 0.8607818563 1.9999999905 0.8307730792 1.3126963066 2.0000000234 0.6707776169 0.6959402330 1.9999999764 0.7303633306 0.6917073245 2.0000001102 0.8693786647 1.2522973730 1.9999999152 1.0836734874 2.2196367812 1.9999999904 0.8614790478 1.9522485673 1.3705399647 0.8628073812 gmat I,I is 0.5864227678 0.8648942804 1.7958001820 0.6203921549 1.8863707403 0.8375958791 2.7608756057 2.0674677883 0.8326818608 2.8049801206 1.6177350075 1.9737814509 23.1797758039 3.1566629496 2.4857036516 37.6170535813 11.4752509988 4.0458736416 74.2557347361 29.3027324604 0.9372315140 5.0791392352 3.5137446967 0.9453359763 3.7910804345 3.3380228375 0.9270028428 3.3176387993 2.3393448663 3.0709330024 30.4964129298 22.3685452053 0.9294936901 3.6514039892 3.0645196193 0.9107207358 3.7188505010 3.0763636470 0.8645328891 3.8481711652 3.3777085479 3.4681674723 46.0281661825 19.3095457774 2.9954233179 23.7162353967 15.6404148227 0.8855584769 3.5769250535 3.1411958393 0.9155615111 3.2556259616 2.3716746127 0.8662733441 3.9102687715 3.0605316805 1.9354269836 3.7546098573 ginv*gmat I,I is 1.0000000000 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000001 1.0000000003 0.9999999998 1.0000000001 1.0000000000 1.0000000000 1.0000000005 1.0000000007 1.0000000003 0.9999999998 1.0000000014 0.9999999996 1.0000000003 1.0000000020 1.0000000017 1.0000000001 1.0000000004 0.9999999999 1.0000000000 0.9999999997 1.0000000004 0.9999999998 0.9999999997 1.0000000001 1.0000000001 0.9999999994 1.0000000004 0.9999999999 1.0000000000 0.9999999999 1.0000000001 0.9999999997 1.0000000001 1.0000000000 0.9999999999 1.0000000003 0.9999999999 1.0000000031 1.0000000010 1.0000000001 0.9999999981 1.0000000002 1.0000000000 0.9999999999 0.9999999997 1.0000000000 1.0000000002 1.0000000003 0.9999999999 0.9999999999 1.0000000001 1.0000000000 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000002 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 0.0000000003 0.0000000001 0.0000000000 0.0000000000 0.9999999996 0.0000000000 -0.0000000004 0.0000000001 -0.0000000001 -0.0000000003 -0.0000000001 0.0000000000 -0.0000000002 0.0000000001 0.0000000000 0.0000000001 -0.0000000001 0.0000000000 -0.0000000001 0.0000000001 -0.0000000001 0.0000000000 -0.0000000001 0.0000000000 -0.0000000001 -0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000000 0.0000000003 -0.0000000006 0.0000000001 -0.0000000001 0.0000000001 0.0000000001 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 -0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 PES full grad-metric norm 0.00695830171 metric norm of rsel befor normalization 2.15007747 rgeq(I,I) is -0.1176839719 -0.1283286664 0.0183959147 -0.2659617713 -0.0521820205 -0.1252511994 0.1288654735 -0.0495523507 -0.1175941332 -0.0211548072 -0.0166935587 -0.1791218082 0.1565565778 0.0073369296 -0.0918396684 0.0328507042 -0.0008539682 -0.0532500252 -0.0001426610 -0.0159892080 -0.1665669758 -0.0077662948 -0.0420282497 -0.1188460635 -0.0075421149 0.0067258713 -0.1813464538 0.0002889597 0.0027349108 -0.0818691176 -0.0190010305 0.0914525176 -0.1128214010 0.0446800785 -0.0740661874 -0.1076109068 0.0012384593 -0.0719265555 -0.1098301380 -0.0415251463 -0.0016559364 -0.1065753922 0.0059954269 0.0018052490 -0.0953207655 -0.0096696903 -0.0228429948 -0.1238905628 -0.0438792794 0.0112617216 -0.1696700982 0.0069396298 0.0033764026 -0.1247118517 -0.0391632627 -0.1135719894 -0.1074553162 rgrad is -0.0015410668 -0.0006204090 -0.0008802118 0.0030414977 0.0007282945 -0.0004768599 -0.0023757815 0.0003277923 -0.0009268783 -0.0005100272 -0.0031673324 0.0008009576 0.0007959978 -0.0006444872 0.0007642982 -0.0012990223 -0.0005796179 0.0014929269 0.0005792777 0.0005755814 -0.0010472958 0.0005994417 -0.0009880255 0.0001784946 0.0011397977 0.0006532670 0.0002145721 -0.0023409134 0.0013874436 -0.0007168359 0.0004791742 0.0019465310 -0.0003236133 0.0000339124 0.0005439931 0.0000366841 0.0009386760 -0.0008588917 0.0006053043 0.0001510871 -0.0011731339 0.0008628395 0.0007010639 -0.0000114131 0.0002063520 0.0005534452 0.0002192142 0.0001051375 -0.0005670344 0.0010564393 -0.0002383271 -0.0004682768 0.0000623081 -0.0000774373 -0.0003556015 -0.0002623306 0.0000467841 projected rgnorm 0.00782086106 tang is -0.0000544025 -0.0013421229 0.0006542990 0.0005039707 0.0053089805 0.0000063033 0.0008353258 -0.0016174994 0.0000651912 -0.0013218988 -0.0019088421 -0.0015250017 0.0043527173 -0.0002068701 -0.0046779535 -0.0210032285 0.0021302187 -0.0073619945 0.0113103089 0.0880074333 -0.0008962930 0.0065401320 -0.1590502825 -0.0020686176 -0.0015378736 0.1081274432 -0.0005247041 0.0105762466 -0.0234848409 0.0038713558 -0.0065637098 0.1046466695 0.0013719574 -0.0017489718 -0.0222455681 -0.0002653264 0.0014270088 -0.0288032135 0.0002175083 -0.0049798564 -0.0229771645 0.0011842353 -0.0097375252 -0.1467655394 -0.0004928226 0.0004716786 -0.0192857691 -0.0000741340 0.0002482565 -0.0018113752 0.0017136583 -0.0026602045 -0.0290844305 0.0001987383 -0.0011287578 -0.0002886359 -0.0001391619 0.0013032316 tang*gmat*told is -0.986092991 tcov is -0.0003668135 -0.0026783862 -0.0040168454 -0.0021557915 -0.0098267836 0.0470068683 0.0768273739 -0.2133402296 0.1135411538 -0.2236098389 0.3726241623 -0.1509749187 -0.7697056549 -0.2531651495 -0.0354436743 0.9419574039 0.8266493110 0.0521608617 -1.9002734145 -0.5271207302 0.0044375833 -0.1662932868 0.8951418398 0.1020862728 -0.1093500817 -0.0599690061 -0.0179153255 0.0221232576 0.4302831539 -0.2285608911 1.1803784448 -1.5150924393 0.0378008028 -0.1535018740 -0.1448648070 0.0457559165 -0.2362449772 0.3547227413 -0.1462290823 0.0674457692 0.1277197460 -0.0668795320 0.8695504471 3.7591533851 0.0900470183 -0.4155680589 -0.4611121786 -0.1597334889 0.1744030998 0.4247685515 -0.0485487868 0.0583725704 0.7223523571 0.1237728642 -0.1541973420 0.3087900019 0.1480856105 0.0655135725 delta von pred-step 0.0659567933 step-norm of corrector 0.203321661 dstep is -0.0000406375 0.0008561737 0.0006683405 -0.0005255305 -0.0021470386 0.0000619145 -0.0008827076 0.0008723859 0.0000688826 0.0001300934 0.0020109814 0.0005894124 -0.0027481577 -0.0022553601 0.0008585535 0.0092961154 0.0151267393 0.0038220541 -0.0114717070 0.0133379079 0.0004401745 -0.0014611822 0.0064198302 0.0018704896 0.0054066019 0.0059732362 0.0004693593 -0.0035015198 0.0254004635 -0.0016174361 0.0019040247 0.0103207106 -0.0012645338 0.0003589067 0.0075154810 0.0000355116 0.0013071617 0.0099305085 0.0002334029 0.0009609666 0.0073038822 -0.0004676503 0.0042229037 0.0022177335 0.0005008354 -0.0002704651 0.0031505219 -0.0001136715 0.0002814818 0.0006237264 -0.0013503879 0.0018969983 0.0131732431 -0.0001314166 0.0002466404 -0.0001924091 0.0003125553 -0.0012114885 dNewtonStep norm whould be: 9.88660589 +++++++++++++++++++++++++++++++++++++++ Step LA = 7 svd of hessian smallest SVD of hessian is 1.60114396E-05 Product of SVD of hessian is 5.27892717E-38 vector of singular values of hessian 1.2186461249 1.1669478843 0.9565791212 0.8202353537 0.8150467375 0.7052671840 0.6047454000 0.5500359876 0.5429351690 0.5274443170 0.5205892133 0.5047344379 0.4956712942 0.4844177751 0.4626115837 0.4400004924 0.4130730027 0.4102853503 0.4066001144 0.4007031015 0.3949371209 0.3920494299 0.3938226743 0.3791084283 0.3818584745 0.3766737807 0.3682042401 0.3722007126 0.3369725783 0.3476579526 0.3528620770 0.3543980619 0.3548176860 0.2994357019 0.2862528411 0.2746440163 0.2723054932 0.2611468964 0.2648264812 0.2639489411 0.2259535911 0.2090305076 0.2102819958 0.2033870255 0.1870000827 0.1815721350 0.1512005407 0.1396115173 0.1441803255 0.1025066727 0.0963227803 0.0826684494 0.0557941636 0.0285340108 0.0281001290 0.0101613779 0.0000160114 0.0070882210 0.0026536524 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00591062176 Product of SVD of ginv(i,i) is 4.8237453E-14 vector of singular values 2.6650840985 2.1670847185 1.6517555727 0.7970913558 0.3269137340 7.0195421944 5.2292101934 4.7450432565 4.0840307426 3.8550455509 3.7179904623 3.3763298950 3.2645256714 3.0495901846 2.9827458700 2.8188355697 2.7331956209 2.6079112006 2.3585979753 2.0361115941 1.9749029382 1.7242560326 1.6495327305 1.3583720777 1.1542289608 0.9944687175 0.9048358822 0.8727874636 0.7310019160 0.6591498871 0.5932429987 0.5835859381 0.5126547406 0.4688613308 0.4565715295 0.4243742888 0.4107775693 0.3299118039 0.3112532591 0.2893727596 0.2647056417 0.2528181570 0.2539562516 0.2469474147 0.2252819332 0.1693108679 0.1962987189 0.1915702380 0.1853963210 0.1071465414 0.0946063251 0.0782124979 0.0659077109 0.0515240902 0.0399339735 0.0265972770 0.0059106218 0.0159011478 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 7 ITall = 14+ 1 X is 1.0823655471 1.5058132945 109.3228121220 1.2334430963 120.7221484522 1.0816773861 108.5898362857 -52.7463373619 1.0809139165 113.0260256743 -173.8515538723 1.3488689979 116.2645435814 -116.8845198120 1.4515671437 124.8359178662 185.4285935796 1.5300699001 106.1508481708 174.8631988711 1.2335311741 120.7724092081 6.9254041814 1.0872266121 109.9895817842 -68.6750624684 0.9952305560 120.4460011869 7.0006568058 1.5368440088 111.8712661905 52.5144725080 1.0769792010 109.0979919986 -58.5058009632 1.0827665993 111.6738838764 -177.8636581690 1.0827966950 110.2484638017 61.1811162474 1.3452304081 116.7416773397 -172.8770274307 1.4557182062 123.1864618490 176.3702830380 1.0818323277 110.8527213656 120.2935643753 0.9905587903 119.2276455036 -0.2573613120 1.0767704037 108.6372035014 0.5162121066 1.0834025243 110.3184531062 told is read 0.0000544025 0.0013421229 -0.0006542990 -0.0005039707 -0.0053089805 -0.0000063033 -0.0008353258 0.0016174994 -0.0000651912 0.0013218988 0.0019088421 0.0015250017 -0.0043527173 0.0002068701 0.0046779535 0.0210032285 -0.0021302187 0.0073619945 -0.0113103089 -0.0880074333 0.0008962930 -0.0065401320 0.1590502825 0.0020686176 0.0015378736 -0.1081274432 0.0005247041 -0.0105762466 0.0234848409 -0.0038713558 0.0065637098 -0.1046466695 -0.0013719574 0.0017489718 0.0222455681 0.0002653264 -0.0014270088 0.0288032135 -0.0002175083 0.0049798564 0.0229771645 -0.0011842353 0.0097375252 0.1467655394 0.0004928226 -0.0004716786 0.0192857691 0.0000741340 -0.0002482565 0.0018113752 -0.0017136583 0.0026602045 0.0290844305 -0.0001987383 0.0011287578 0.0002886359 0.0001391619 -0.0013032316 Cartesian Rs * told = -0.173947354 energy= -492.636349 gradient is -0.0000057000 0.0000061000 -0.0000064000 -0.0000415000 0.0001825000 0.0000685000 0.0005775000 0.0001630000 0.0003089000 -0.0006368000 0.0012712000 0.0002509000 0.0016730000 -0.0027001000 -0.0003327000 -0.0029380000 -0.0008126000 0.0004973000 0.0009985000 -0.0076844000 0.0000431000 0.0000831000 0.0006385000 0.0002478000 0.0002992000 -0.0005635000 0.0001051000 0.0001581000 0.0033712000 -0.0011308000 -0.0025461000 -0.0042051000 0.0001848000 -0.0010873000 -0.0003560000 -0.0001692000 -0.0001079000 0.0002756000 -0.0002627000 -0.0003998000 -0.0008057000 0.0005716000 -0.0009570000 0.0047644000 0.0003914000 0.0012396000 -0.0038125000 -0.0001965000 0.0005489000 0.0005544000 -0.0000553000 0.0000851000 0.0002768000 0.0000499000 0.0001153000 -0.0002682000 0.0006487000 -0.0003476000 Diag of Hessian is 0.3783834000 0.3327990000 0.2554467000 0.8010434000 0.6406708000 0.3801635000 0.2579764000 0.2030151000 0.3796603000 0.2730266000 0.1956966000 0.5365340000 0.6750223000 0.1536086000 0.4015362000 0.5443134000 0.0855742000 0.3228246000 0.7131245000 0.3199621000 0.7960325000 0.7720492000 0.1579236000 0.3602498000 0.3099915000 0.2419314000 0.5276424000 0.3336905000 0.0568271000 0.3081987000 0.5803421000 0.3405980000 0.3937664000 0.2732565000 0.2272714000 0.3743177000 0.2689765000 0.2007088000 0.3754943000 0.2668990000 0.2071687000 0.5490012000 0.7125139000 0.1595867000 0.3862937000 0.4397702000 0.0523674000 0.3747973000 0.2968073000 0.2088538000 0.5459332000 0.3175880000 0.0398666000 0.3940833000 0.2934715000 0.2175814000 0.3711335000 0.3006341000 PES Cartesian grad norm 0.0128048593 projected Cart. grad norm 0.0106562901 ( point ) in bohr,radian 2.0453750340 2.8455755329 1.9080430191 2.3308703070 2.1069989706 2.0440745978 1.8952501774 -0.9205972553 2.0426318490 1.9726762885 -3.0342820248 2.5489937109 2.0291990888 -2.0400197153 2.7430651353 2.1787977915 3.2363394853 2.8914138873 1.8526818044 3.0519385609 2.3310367500 2.1078761862 0.1208711050 2.0545611182 1.9196803450 -1.1986059541 1.8807137180 2.1021792916 0.1221845111 2.9042151011 1.9525219334 0.9165504502 2.0351963122 1.9041191677 -1.0211188583 2.0461329131 1.9490769621 -3.1043064547 2.0461897857 1.9241986886 1.0678119186 2.5421177708 2.0375266439 -3.0172733297 2.7509095088 2.1500093531 3.0782421417 2.0443673951 1.9347449726 2.0995187673 1.8718853578 2.0809149734 -0.0044918023 2.0348017424 1.8960768913 0.0090096009 2.0473346375 1.9254202324 ginv I,I is 1.9999997803 2.0000001496 0.8387610991 2.0000000386 0.7691684120 2.0000000454 0.8352817242 1.7382875278 2.0000000865 0.8609331281 1.0700857399 2.0000000315 0.6768303490 1.1208772028 2.0000000033 0.7370125607 0.7252867168 2.0000000373 0.5751725610 0.7965877703 2.0000001651 0.7591172281 1.5096182977 2.0000001842 0.8609124186 1.7278221465 1.9999999592 1.0846584780 2.2790231454 1.9999999326 0.5964472020 1.5450155994 2.0000002470 0.8306889149 1.3070429130 1.9999999938 0.8391314607 0.8616565233 1.9999999838 0.8312828597 1.3140821726 1.9999999963 0.6711465950 0.6984047799 1.9999999096 0.7303164886 0.6910030493 1.9999999459 0.8694132913 1.2520712472 1.9999999164 1.0854912217 2.2355075802 2.0000000872 0.8615151501 1.9521089415 1.3632213992 0.8618196262 gmat I,I is 0.5864666463 0.8648330771 1.7955131459 0.6200855590 1.8886624202 0.8381302716 2.7611155089 2.0678730794 0.8330128150 2.8053159212 1.6179754998 1.9887222645 23.2687275991 3.1577199650 2.4969012764 37.8471868945 11.4896651806 4.0495306057 75.0052658973 29.3696085989 0.9372656684 5.0838661498 3.5308493922 0.9448153626 3.7938893410 3.3329255511 0.9269968120 3.3209282133 2.3542465665 3.0648940582 30.3979167170 22.4025644069 0.9296109724 3.6480165402 3.0580501413 0.9102600117 3.7110102637 3.0746477008 0.8641576175 3.8541476191 3.3752963960 3.4831290112 46.0860964695 19.1720233602 2.9931707645 23.8385431724 15.5742908456 0.8859957604 3.5748271008 3.1448554841 0.9159188650 3.2507279743 2.3642203457 0.8667583650 3.9115097500 3.0647431147 1.9613140731 3.7595976368 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000001 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.9999999999 1.0000000000 0.9999999999 1.0000000000 1.0000000002 0.9999999996 1.0000000002 0.9999999996 1.0000000000 0.9999999991 0.9999999998 0.9999999959 0.9999999988 0.9999999999 0.9999999997 1.0000000000 1.0000000002 0.9999999999 0.9999999999 1.0000000001 0.9999999997 0.9999999998 1.0000000002 0.9999999998 0.9999999998 1.0000000000 0.9999999998 1.0000000002 1.0000000000 0.9999999999 1.0000000002 1.0000000000 0.9999999996 0.9999999999 1.0000000000 1.0000000000 1.0000000004 1.0000000000 0.9999999978 1.0000000009 0.9999999999 0.9999999999 0.9999999999 0.9999999999 1.0000000002 1.0000000001 1.0000000000 0.9999999999 1.0000000001 0.9999999999 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 0.0000000002 0.0000000001 -0.0000000002 -0.0000000001 -0.0000000002 -0.0000000010 0.0000000003 -0.0000000001 0.0000000022 0.9999999991 0.0000000004 -0.0000000045 0.0000000013 -0.0000000001 -0.0000000002 -0.0000000001 0.0000000000 0.0000000000 0.0000000003 0.0000000000 0.0000000003 0.0000000000 0.0000000005 -0.0000000008 -0.0000000013 0.0000000002 0.0000000001 0.0000000001 -0.0000000001 0.0000000003 0.0000000002 -0.0000000001 0.0000000004 -0.0000000001 -0.0000000001 0.0000000037 -0.0000000015 0.0000000003 -0.0000000018 0.0000000002 0.0000000000 0.0000000003 -0.0000000004 0.0000000001 0.0000000003 -0.0000000002 0.0000000001 -0.0000000001 -0.0000000001 -0.0000000002 0.0000000003 PES full grad-metric norm 0.00334985142 metric norm of rsel befor normalization 2.12763317 rgeq(I,I) is -0.1179289742 -0.1281931159 0.0184346363 -0.2657455502 -0.0531034208 -0.1253248999 0.1283687877 -0.0497586989 -0.1175147457 -0.0207826399 -0.0165965588 -0.1781464977 0.1534459681 0.0086396367 -0.0910251695 0.0297524438 -0.0002182318 -0.0514534988 -0.0003712960 -0.0164458440 -0.1665605450 -0.0071962543 -0.0422081471 -0.1181583340 -0.0074762168 0.0068985052 -0.1819227044 0.0003966581 0.0034053106 -0.0824465263 -0.0190821411 0.0902330493 -0.1136617746 0.0444267605 -0.0734005681 -0.1075852687 0.0014960287 -0.0719591128 -0.1097826025 -0.0418161984 -0.0017618660 -0.1067837605 0.0058955041 0.0016992398 -0.0952362816 -0.0100645893 -0.0228297498 -0.1239816526 -0.0438222487 0.0117791517 -0.1706276534 0.0075700697 0.0039195187 -0.1247009573 -0.0392661188 -0.1139102660 -0.1063234523 projected rgnorm 0.000333935967 tang is -0.0000329918 -0.0012261005 0.0000427543 0.0003991780 0.0049116097 -0.0000308387 0.0011955161 -0.0016746180 0.0000378214 -0.0010498946 -0.0026781794 -0.0016418498 0.0034519724 0.0011210367 -0.0045519739 -0.0181023525 -0.0068956868 -0.0066026132 0.0098791978 0.0874516970 -0.0008484467 0.0062193657 -0.1577153944 -0.0019877703 -0.0017154685 0.1059864595 -0.0005362624 0.0092764477 -0.0304874675 0.0036613380 -0.0053623875 0.1034807997 0.0012780831 -0.0011869706 -0.0210400154 -0.0002363135 0.0013963293 -0.0273962849 0.0001795179 -0.0045801830 -0.0216717160 0.0010756595 -0.0089158455 -0.1471159272 -0.0004934552 0.0002871421 -0.0156646334 -0.0000539621 0.0000422825 -0.0018928753 0.0014898815 -0.0022940543 -0.0297703131 0.0001733957 -0.0011336109 -0.0002155469 -0.0002254257 0.0014221499 tang*gmat*told is -0.995200064 tcov is -0.0001521279 -0.0021217245 -0.0027138294 -0.0018760241 -0.0087001420 0.0566143789 0.0505014689 -0.2302899182 0.1091735000 -0.2059755348 0.3786096214 -0.1341094136 -0.6740993373 -0.2682375401 -0.0429628760 0.7558231627 0.9128716817 0.0486687717 -1.6148551139 -0.6598172267 0.0074342581 -0.1548587259 0.9137573574 0.1033779266 -0.1089578644 -0.0589973153 -0.0131925021 0.0133454681 0.4434927252 -0.2546897263 1.0757518746 -1.3955980355 0.0314473355 -0.1607501420 -0.1306025005 0.0393231266 -0.2355952795 0.3303413077 -0.1396525400 0.0352998852 0.1217426100 -0.0446442790 0.6726742519 3.7912738978 0.0864369296 -0.2898547158 -0.5073939209 -0.1563840205 0.1711049285 0.4424331598 -0.0450918469 0.0430720948 0.7228686704 0.1158496567 -0.1420648870 0.3071445724 0.1616161613 0.0446640864 delta von pred-step 0.00522737665 step-norm of corrector 0.0175149454 dstep is 0.0000246075 0.0000659078 -0.0000501645 -0.0000267847 0.0002183461 -0.0000449097 0.0004592170 0.0000005199 -0.0000081576 -0.0003408644 -0.0000387495 0.0001304903 -0.0007916800 0.0010202036 0.0000629910 0.0011828656 -0.0015476972 0.0003539027 -0.0002001208 -0.0007967031 0.0000214115 -0.0000682854 0.0007423177 0.0000425914 0.0000327481 -0.0012030333 0.0000061746 -0.0008118050 -0.0002452984 0.0000157768 0.0002942860 -0.0010352461 -0.0000061413 0.0001047249 0.0000326871 -0.0000203141 -0.0000245031 -0.0000751501 0.0000099994 0.0000767324 -0.0001499965 -0.0000071744 0.0002805214 0.0004418961 0.0000566412 -0.0001665179 0.0011170109 0.0000084236 -0.0000755688 -0.0000034093 0.0000057668 0.0001506195 0.0011884281 -0.0000066182 -0.0000065318 0.0000702955 0.0000086947 0.0000700469 dNewtonStep norm whould be: 7.25726586 +++++++++++++++++++++++++++++++++++++++ Step LA = 7 svd of hessian smallest SVD of hessian is 2.02284121E-05 Product of SVD of hessian is 6.632204E-38 vector of singular values of hessian 1.2191950720 1.1651186004 0.9564982580 0.8201622711 0.8150856537 0.7046217303 0.6048392438 0.5499757725 0.5429139357 0.5274116055 0.5205779586 0.5046085446 0.4956461770 0.4844466194 0.4626206387 0.4399087251 0.4130904705 0.4102818263 0.4066219843 0.4007199305 0.3949311987 0.3920469237 0.3938250798 0.3791323854 0.3818503069 0.3766508122 0.3721601360 0.3681927650 0.3368639617 0.3476373126 0.3528401508 0.3543933240 0.3548121506 0.2994815506 0.2862741506 0.2746702099 0.2722494709 0.2611756846 0.2647847419 0.2639670691 0.2258590840 0.2091022245 0.2103382004 0.2034138188 0.1869858994 0.1815801576 0.1511632148 0.1396387520 0.1441470193 0.1024939754 0.0964034034 0.0826690449 0.0558325692 0.0285483811 0.0280864905 0.0101415412 0.0000202284 0.0070740206 0.0026541285 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00590881011 Product of SVD of ginv(i,i) is 4.81822208E-14 vector of singular values 2.6652183149 2.1670549347 1.6516246051 0.7971185890 0.3269219512 7.0251262740 5.2290567455 4.7441201441 4.0837458719 3.8550275031 3.7178062568 3.3762849205 3.2641915801 3.0497166757 2.9825623240 2.8185527150 2.7332884495 2.6080651060 2.3593760922 2.0362006078 1.9747450566 1.7242230815 1.6491534746 1.3589751462 1.1540426027 0.9945034255 0.9048359920 0.8727660639 0.7309072974 0.6591260829 0.5932450380 0.5835080585 0.5126854175 0.4687345291 0.4565688760 0.4243170832 0.4108001719 0.3298079061 0.3111480309 0.2893412097 0.2646265604 0.2528427129 0.2538778264 0.2469082731 0.2252852020 0.1692995814 0.1962976752 0.1915633532 0.1854052069 0.1071480528 0.0946651520 0.0782206074 0.0658499497 0.0515260709 0.0399502705 0.0265981736 0.0059088101 0.0159047787 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 7 ITall = 14+ 2 X is 1.0823785688 1.5058481714 109.3199379098 1.2334289224 120.7346587639 1.0816536209 108.6161474800 -52.7463075746 1.0809095997 113.0064955832 -173.8537740552 1.3489380504 116.2191836585 -116.8260664524 1.4516004771 124.9036910740 185.3399170649 1.5302571773 106.1393820931 174.8175511444 1.2335425046 120.7684967401 6.9679358515 1.0872491505 109.9914581106 -68.7439912014 0.9952338235 120.3994881853 6.9866022445 1.5368523575 111.8881275380 52.4551572744 1.0769759512 109.1039922941 -58.5039281304 1.0827558496 111.6724799541 -177.8679639519 1.0828019865 110.2528602468 61.1725220814 1.3452266116 116.7577500294 -172.8517086505 1.4557481794 123.1769210733 176.4342830472 1.0818367853 110.8483915951 120.2933690393 0.9905618419 119.2362753633 -0.1892693986 1.0767669015 108.6368292543 0.5202397417 1.0834071253 110.3224664993 told is read 0.0000329918 0.0012261005 -0.0000427543 -0.0003991780 -0.0049116097 0.0000308387 -0.0011955161 0.0016746180 -0.0000378214 0.0010498946 0.0026781794 0.0016418498 -0.0034519724 -0.0011210367 0.0045519739 0.0181023525 0.0068956868 0.0066026132 -0.0098791978 -0.0874516970 0.0008484467 -0.0062193657 0.1577153944 0.0019877703 0.0017154685 -0.1059864595 0.0005362624 -0.0092764477 0.0304874675 -0.0036613380 0.0053623875 -0.1034807997 -0.0012780831 0.0011869706 0.0210400154 0.0002363135 -0.0013963293 0.0273962849 -0.0001795179 0.0045801830 0.0216717160 -0.0010756595 0.0089158455 0.1471159272 0.0004934552 -0.0002871421 0.0156646334 0.0000539621 -0.0000422825 0.0018928753 -0.0014898815 0.0022940543 0.0297703131 -0.0001733957 0.0011336109 0.0002155469 0.0002254257 -0.0014221499 Cartesian Rs * told = -0.171700778 energy= -492.636347 gradient is -0.0000003000 -0.0000039000 -0.0000022000 0.0000009000 0.0000042000 0.0000510000 0.0006453000 0.0001780000 0.0003124000 -0.0007143000 0.0012900000 0.0003291000 0.0012741000 -0.0025582000 -0.0002333000 -0.0025008000 -0.0008501000 0.0005938000 0.0009330000 -0.0076745000 0.0000509000 0.0001592000 0.0005906000 0.0002508000 0.0002953000 -0.0005696000 0.0001033000 0.0001015000 0.0034271000 -0.0010761000 -0.0023747000 -0.0041304000 0.0001596000 -0.0010440000 -0.0003445000 -0.0001756000 -0.0001036000 0.0002617000 -0.0002572000 -0.0003815000 -0.0008195000 0.0005750000 -0.0007807000 0.0047580000 0.0004031000 0.0011910000 -0.0037740000 -0.0001946000 0.0005479000 0.0005440000 -0.0000495000 0.0000988000 0.0003001000 0.0000526000 0.0001163000 -0.0002555000 0.0006544000 -0.0003369000 Diag of Hessian is 0.3783537000 0.3327778000 0.2554422000 0.8010569000 0.6400651000 0.3802175000 0.2578796000 0.2029522000 0.3796660000 0.2731706000 0.1957443000 0.5362831000 0.6752954000 0.1533741000 0.4013620000 0.5430770000 0.0854511000 0.3225465000 0.7137611000 0.3201179000 0.7959564000 0.7724586000 0.1579672000 0.3601866000 0.3100084000 0.2419757000 0.5276104000 0.3340483000 0.0569263000 0.3081479000 0.5795465000 0.3400575000 0.3937663000 0.2732006000 0.2271639000 0.3743403000 0.2689488000 0.2007119000 0.3754882000 0.2668963000 0.2071831000 0.5490205000 0.7126516000 0.1595513000 0.3862407000 0.4400935000 0.0524289000 0.3747874000 0.2968183000 0.2088700000 0.5459315000 0.3175493000 0.0398557000 0.3940948000 0.2934800000 0.2175943000 0.3711273000 0.3006204000 PES Cartesian grad norm 0.0125544901 projected Cart. grad norm 0.0103855843 ( point ) in bohr,radian 2.0453996415 2.8456414407 1.9079928546 2.3308435222 2.1072173167 2.0440296881 1.8957093944 -0.9205967354 2.0426236914 1.9723354241 -3.0343207743 2.5491242013 2.0284074088 -2.0389995117 2.7431281263 2.1799806571 3.2347917882 2.8917677900 1.8524816836 3.0511418577 2.3310581615 2.1078079008 0.1216134227 2.0546037096 1.9197130931 -1.1998089874 1.8807198927 2.1013674865 0.1219392127 2.9042308778 1.9528162194 0.9155152041 2.0351901709 1.9042238926 -1.0210861712 2.0461125991 1.9490524591 -3.1043816048 2.0461997852 1.9242754210 1.0676619221 2.5421105964 2.0378071652 -3.0168314336 2.7509661500 2.1498428352 3.0793591526 2.0443758187 1.9346694039 2.0995153581 1.8718911245 2.0810655929 -0.0033033742 2.0347951241 1.8960703594 0.0090798964 2.0473433321 1.9254902793 ginv I,I is 2.0000001794 2.0000000285 0.8387178847 2.0000002153 0.7692200871 1.9999999401 0.8354408197 1.7394356063 2.0000001740 0.8608150444 1.0701238171 2.0000000912 0.6765824178 1.1204744942 1.9999997781 0.7372342772 0.7261184035 2.0000002018 0.5750431068 0.7979556191 1.9999998493 0.7590145066 1.5090286378 1.9999998914 0.8608861779 1.7297896047 2.0000000874 1.0843196606 2.2745787752 1.9999998816 0.5964983164 1.5485273149 2.0000001289 0.8307224869 1.3075127250 2.0000000513 0.8391313297 0.8616816211 2.0000000607 0.8312986617 1.3145355774 2.0000001208 0.6711434077 0.6985785460 1.9999999420 0.7302647201 0.6907926458 1.9999998267 0.8693702826 1.2518046458 1.9999998453 1.0855445145 2.2364894897 1.9999999480 0.8615032833 1.9516508807 1.3627502621 0.8617925692 gmat I,I is 0.5864620801 0.8648516826 1.7956155717 0.6201125285 1.8884346918 0.8380684415 2.7611163300 2.0671785014 0.8331382707 2.8052325598 1.6178527239 1.9913563071 23.2890024021 3.1583732826 2.4978948486 37.8416189168 11.4938925341 4.0503952860 75.0359521620 29.3629233586 0.9372664465 5.0841105650 3.5319471262 0.9448110745 3.7940935235 3.3331746180 0.9269749692 3.3210780989 2.3568409384 3.0642164343 30.3879050506 22.3968155044 0.9296011506 3.6475929974 3.0574829541 0.9101809403 3.7110462844 3.0746290868 0.8641264461 3.8541551850 3.3749821661 3.4844922285 46.0802981549 19.1712990163 2.9933644596 23.8481083204 15.5693658125 0.8859795888 3.5750152926 3.1454857985 0.9159429788 3.2507834237 2.3639636869 0.8667991680 3.9116299508 3.0650055248 1.9631748446 3.7599260616 ginv*gmat I,I is 0.9999999999 0.9999999999 1.0000000000 1.0000000001 0.9999999999 1.0000000001 1.0000000000 1.0000000001 0.9999999999 1.0000000001 1.0000000001 0.9999999998 1.0000000008 1.0000000004 0.9999999999 1.0000000010 0.9999999999 1.0000000002 1.0000000001 1.0000000006 0.9999999999 0.9999999999 1.0000000000 0.9999999999 1.0000000000 1.0000000002 1.0000000000 1.0000000003 0.9999999998 0.9999999997 0.9999999989 1.0000000016 0.9999999999 1.0000000003 0.9999999998 0.9999999999 0.9999999998 1.0000000001 1.0000000001 1.0000000001 1.0000000003 1.0000000005 0.9999999997 0.9999999987 1.0000000004 0.9999999992 0.9999999992 1.0000000001 0.9999999999 1.0000000000 1.0000000000 1.0000000000 0.9999999999 1.0000000001 1.0000000001 0.9999999999 1.0000000001 0.9999999997 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 0.0000000001 -0.0000000001 0.0000000002 0.0000000000 0.0000000002 0.0000000008 -0.0000000001 0.0000000002 -0.0000000012 0.9999999999 0.0000000000 0.0000000024 0.0000000004 0.0000000001 0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 -0.0000000002 0.0000000001 0.0000000000 0.0000000001 -0.0000000003 0.0000000010 -0.0000000005 -0.0000000001 -0.0000000002 -0.0000000001 -0.0000000001 -0.0000000003 -0.0000000001 0.0000000000 0.0000000000 0.0000000001 0.0000000002 -0.0000000020 0.0000000011 -0.0000000001 0.0000000012 0.0000000009 0.0000000000 -0.0000000003 0.0000000003 0.0000000000 -0.0000000002 0.0000000005 0.0000000000 0.0000000001 0.0000000003 -0.0000000001 0.0000000000 PES full grad-metric norm 0.00331870527 metric norm of rsel befor normalization 2.12545639 rgeq(I,I) is -0.1179008094 -0.1281870534 0.0184389540 -0.2656127935 -0.0532789871 -0.1253494097 0.1284476403 -0.0497734445 -0.1175121191 -0.0207790254 -0.0166628825 -0.1780161236 0.1538198183 0.0085630039 -0.0910206296 0.0292355109 -0.0002259406 -0.0513738679 -0.0003743984 -0.0166250660 -0.1665639304 -0.0071973468 -0.0421966894 -0.1181517943 -0.0074723319 0.0069264509 -0.1819426419 0.0006100307 0.0034627367 -0.0824423914 -0.0190888582 0.0902096906 -0.1136802163 0.0444592652 -0.0733616484 -0.1075955537 0.0014953981 -0.0719608325 -0.1097809373 -0.0418292910 -0.0017635888 -0.1067802463 0.0058830687 0.0017661086 -0.0952153650 -0.0099688850 -0.0228332656 -0.1239803321 -0.0438217998 0.0117821214 -0.1706203923 0.0075383264 0.0039296340 -0.1246996211 -0.0392582529 -0.1139229060 -0.1062243965 projected rgnorm 1.39008065E-05 tang is -0.0000358930 -0.0012205871 0.0000303733 0.0003961544 0.0048942763 -0.0000309325 0.0012150100 -0.0016876823 0.0000385206 -0.0010535159 -0.0027161769 -0.0016575430 0.0034218326 0.0011640663 -0.0045525227 -0.0180248225 -0.0071756876 -0.0065629776 0.0098117361 0.0876104470 -0.0008439209 0.0062303380 -0.1576748152 -0.0019797823 -0.0016731769 0.1061264371 -0.0005386570 0.0092271043 -0.0305781908 0.0036680999 -0.0053402689 0.1036823136 0.0012727041 -0.0011733073 -0.0212667419 -0.0002363989 0.0014272390 -0.0276385103 0.0001773977 -0.0045978727 -0.0218930300 0.0010676253 -0.0089033831 -0.1471027039 -0.0004918351 0.0002859754 -0.0155450553 -0.0000528563 0.0000355569 -0.0018847410 0.0014821053 -0.0022854866 -0.0297161501 0.0001707480 -0.0011292915 -0.0002098979 -0.0002254967 0.0014209160 tang*gmat*told is -0.999485542 tcov is -0.0001456316 -0.0021061206 -0.0026815994 -0.0018665988 -0.0086598499 0.0568565994 0.0495819850 -0.2294368658 0.1086538538 -0.2045254246 0.3784693099 -0.1314363954 -0.6620972907 -0.2700930526 -0.0421299079 0.7432162939 0.9132352440 0.0493557457 -1.6004931638 -0.6626523659 0.0076306746 -0.1544306555 0.9145004972 0.1032998138 -0.1088510611 -0.0590830618 -0.0128169026 0.0128649461 0.4444460873 -0.2554270669 1.0730695391 -1.3902258307 0.0311967543 -0.1610015846 -0.1292582960 0.0391122689 -0.2356218105 0.3304271948 -0.1393862470 0.0345144065 0.1223752307 -0.0428335401 0.6630997763 3.7919395634 0.0863897091 -0.2808271568 -0.5082495257 -0.1560564725 0.1704339764 0.4436555138 -0.0449882039 0.0423978959 0.7228542768 0.1152851361 -0.1410211235 0.3074040191 0.1623966060 0.0437391382 Convergence (no ERROR) - go to next Pred, LA= 7 Energy at pes(x*) = -4.92636347E+02 ch2 1.08237857 cc3 1.50584817 cch3 109.319938 oc4 1.23342892 occ4 120.734659 hc5 1.08165362 hcc5 108.616147 dih5 -52.7463076 hc6 1.0809096 hcc6 113.006496 dih6 -173.853774 nc7 1.34893805 ncc7 116.219184 dih7 -116.826066 cn8 1.45160048 cnc8 124.903691 dih8 185.339917 cc9 1.53025718 ccn9 106.139382 dih9 174.817551 oc10 1.2335425 occ10 120.768497 dih10 6.96793585 hc11 1.08724915 hcn11 109.991458 dih11 -68.7439912 hn12 0.995233824 hnc12 120.399488 dih12 6.98660224 cc13 1.53685236 ccn13 111.888128 dih13 52.4551573 hc14 1.07697595 hcc14 109.103992 dih14 -58.5039281 hc15 1.08275585 hcc15 111.67248 dih15 -177.867964 hc16 1.08280199 hcc16 110.25286 dih16 61.1725221 nc17 1.34522661 ncc17 116.75775 dih17 -172.851709 cn18 1.45574818 cnc18 123.176921 dih18 176.434283 hc19 1.08183679 hcn19 110.848392 dih19 120.293369 hn20 0.990561842 hnc20 119.236275 dih20 -0.189269399 hc21 1.0767669 hcn21 108.636829 dih21 0.520239742 hc22 1.08340713 hcn22 110.322466 new step of NewtonTrajectory: Predictor energy before predictor -492.636347 in a.u. absolute in kcal to global Min: 0.513416219 guess point of predictor ch2 1.0823834284 cc3 1.5057746529 cch3 109.2950972276 oc4 1.2335582913 occ4 120.7249370492 hc5 1.0816280774 hcc5 108.6285655632 dih5 -52.7472445521 hc6 1.0808964071 hcc6 113.0227672060 dih6 -173.8871446435 nc7 1.3489161173 ncc7 116.2456935886 dih7 -116.7856287781 cn8 1.4523291265 cnc8 124.9844964599 dih8 184.8931580021 cc9 1.5301829989 ccn9 106.4564943492 dih9 170.6751490636 oc10 1.2335471825 occ10 120.6768726917 dih10 11.8005163207 hc11 1.0868971654 hcn11 109.7878210783 dih11 -73.0368454525 hn12 0.9950793274 hnc12 120.2831339387 dih12 6.4995919030 cc13 1.5367256220 ccn13 111.9418159529 dih13 48.0305123683 hc14 1.0772377042 hcc14 109.1267153326 dih14 -58.4365117517 hc15 1.0827685637 hcc15 111.5716144913 dih15 -177.7687781802 hc16 1.0826155300 hcc16 110.3250102182 dih16 61.2775692737 nc17 1.3450805175 ncc17 116.7923106465 dih17 -168.1138315371 cn18 1.4555990691 cnc18 123.1597420133 dih18 176.6443467412 hc19 1.0818772419 hcn19 110.8358558343 dih19 120.3069190273 hn20 0.9908307498 hnc20 119.2046321403 dih20 -0.0977201807 hc21 1.0767870481 hcn21 108.6487442079 dih21 0.5377959600 hc22 1.0833909185 hcn22 110.3395455135 Node 8 ITall 17 30 8 0.000100000012 17 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 8 svd of hessian smallest SVD of hessian is 1.90084093E-05 Product of SVD of hessian is 9.54029156E-39 vector of singular values of hessian 1.3016062975 1.2113906721 0.9854468832 0.8198535469 0.8166966628 0.7256833663 0.6043228725 0.5513078495 0.5422923939 0.5281413175 0.5227327311 0.5014369006 0.4957092662 0.4861160915 0.4631051307 0.4408618913 0.4130971958 0.4108842092 0.4066290028 0.3996277678 0.3948583270 0.3920584001 0.3938140693 0.3817741903 0.3792440553 0.3783798673 0.3683810326 0.3730888441 0.3371563545 0.3475663656 0.3531085629 0.3543378451 0.3547560742 0.2986897577 0.2880843115 0.2751275100 0.2733413460 0.2609714305 0.2649872316 0.2640286198 0.2299367401 0.2117118873 0.2088672543 0.2040961738 0.1865631669 0.1815942922 0.1524067193 0.1396291498 0.1436599376 0.0998239225 0.0952823642 0.0826243277 0.0560836001 0.0279826366 0.0284076278 0.0102420118 0.0000190084 0.0009001918 0.0065318267 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00593785436 Product of SVD of ginv(i,i) is 4.29931716E-14 vector of singular values 2.6649229711 2.1670584142 1.6519091072 0.7969435587 0.3268827084 7.0699174810 5.2260640530 4.6871264842 4.1080604171 3.8494537503 3.7165239220 3.3756240829 3.2563864784 3.0511941327 2.9792103203 2.8107488774 2.7315965796 2.6159294116 2.3594134532 2.0370028322 1.9638189982 1.7217716775 1.6417929681 1.3658967126 1.1531841050 0.9933363082 0.9050598573 0.8696277388 0.7293401618 0.6584155295 0.5943883166 0.5815065817 0.5108788194 0.4667137234 0.4566662712 0.4237087878 0.4112867651 0.3202125192 0.3065722408 0.2801953493 0.2645799668 0.2535862900 0.2529101992 0.2468013932 0.2260901665 0.1669487870 0.1964026760 0.1923642103 0.1834123704 0.1072779382 0.0969891740 0.0785732332 0.0657405949 0.0522226202 0.0389747132 0.0268247066 0.0059378544 0.0155902460 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 8 ITall = 17+ 0 X is 1.0823834284 1.5057746529 109.2950972276 1.2335582913 120.7249370492 1.0816280774 108.6285655632 -52.7472445521 1.0808964071 113.0227672060 -173.8871446435 1.3489161173 116.2456935886 -116.7856287781 1.4523291265 124.9844964599 184.8931580021 1.5301829989 106.4564943492 170.6751490636 1.2335471825 120.6768726917 11.8005163207 1.0868971654 109.7878210783 -73.0368454525 0.9950793274 120.2831339387 6.4995919030 1.5367256220 111.9418159529 48.0305123683 1.0772377042 109.1267153326 -58.4365117517 1.0827685637 111.5716144913 -177.7687781802 1.0826155300 110.3250102182 61.2775692737 1.3450805175 116.7923106465 -168.1138315371 1.4555990691 123.1597420133 176.6443467412 1.0818772419 110.8358558343 120.3069190273 0.9908307498 119.2046321403 -0.0977201807 1.0767870481 108.6487442079 0.5377959600 1.0833909185 110.3395455135 IFLAG is 0 told is read 0.0000358930 0.0012205871 -0.0000303733 -0.0003961544 -0.0048942763 0.0000309325 -0.0012150100 0.0016876823 -0.0000385206 0.0010535159 0.0027161769 0.0016575430 -0.0034218326 -0.0011640663 0.0045525227 0.0180248225 0.0071756876 0.0065629776 -0.0098117361 -0.0876104470 0.0008439209 -0.0062303380 0.1576748152 0.0019797823 0.0016731769 -0.1061264371 0.0005386570 -0.0092271043 0.0305781908 -0.0036680999 0.0053402689 -0.1036823136 -0.0012727041 0.0011733073 0.0212667419 0.0002363989 -0.0014272390 0.0276385103 -0.0001773977 0.0045978727 0.0218930300 -0.0010676253 0.0089033831 0.1471027039 0.0004918351 -0.0002859754 0.0155450553 0.0000528563 -0.0000355569 0.0018847410 -0.0014821053 0.0022854866 0.0297161501 -0.0001707480 0.0011292915 0.0002098979 0.0002254967 -0.0014209160 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.171990009 energy= -492.634831 gradient is 0.0000134000 0.0000433000 0.0000698000 0.0002667000 0.0045811000 0.0000463000 0.0006322000 0.0001624000 0.0002924000 -0.0006824000 0.0012201000 -0.0011163000 0.0059919000 -0.0046569000 -0.0016441000 -0.0106521000 -0.0031247000 -0.0000054000 0.0085419000 -0.0110152000 -0.0000776000 0.0009363000 0.0007165000 -0.0003407000 -0.0006575000 -0.0003684000 0.0000195000 -0.0003512000 0.0032468000 -0.0017794000 -0.0042620000 -0.0045359000 0.0012917000 -0.0020920000 -0.0003526000 -0.0000306000 -0.0004319000 -0.0001661000 -0.0003999000 -0.0003961000 -0.0007472000 0.0004917000 -0.0046022000 0.0057360000 0.0003896000 0.0013353000 -0.0040280000 -0.0002027000 0.0004263000 0.0005497000 0.0009533000 -0.0007146000 -0.0000298000 0.0000494000 0.0001123000 -0.0002320000 0.0006503000 -0.0001612000 Diag of Hessian is 0.3783570000 0.3327723000 0.2555168000 0.7993660000 0.6568993000 0.3802961000 0.2578789000 0.2028895000 0.3796963000 0.2731775000 0.1956163000 0.5380100000 0.6922284000 0.1543161000 0.4032582000 0.5971619000 0.0844297000 0.3232515000 0.7093470000 0.3300243000 0.7964451000 0.7604134000 0.1587132000 0.3605649000 0.3094889000 0.2417688000 0.5285451000 0.3324418000 0.0566614000 0.3084308000 0.6311609000 0.3565023000 0.3936069000 0.2775561000 0.2296853000 0.3739579000 0.2698184000 0.2025987000 0.3759355000 0.2664174000 0.2060754000 0.5488687000 0.7379108000 0.1575725000 0.3865040000 0.4394935000 0.0525909000 0.3746626000 0.2968901000 0.2089013000 0.5456413000 0.3199249000 0.0407874000 0.3940313000 0.2934867000 0.2176198000 0.3711721000 0.3004199000 PES Cartesian grad norm 0.0232262294 projected Cart. grad norm 0.0213951453 ( point ) in bohr,radian 2.0454088248 2.8455025108 1.9075593029 2.3310879941 2.1070476408 2.0439814179 1.8959261308 -0.9206130888 2.0425987610 1.9726194175 -3.0349032009 2.5490827537 2.0288700944 -2.0382937412 2.7445050745 2.1813909772 3.2269943715 2.8916276131 1.8580163365 2.9788433025 2.3310670015 2.1062087595 0.2059578632 2.0539385540 1.9161589564 -1.2747334284 1.8804279373 2.0993367218 0.1134392787 2.9039913824 1.9537532590 0.8382905822 2.0356848126 1.9046204844 -1.0199095334 2.0461366252 1.9472920246 -3.1026504865 2.0458474334 1.9255346756 1.0694953414 2.5418345185 2.0384103618 -2.9341398785 2.7506843723 2.1495430040 3.0830254557 2.0444522707 1.9344506136 2.0997518500 1.8723992869 2.0805133145 -0.0017055389 2.0348331957 1.8962783146 0.0093863102 2.0473127057 1.9257883644 ginv I,I is 1.9999999906 2.0000000570 0.8386021390 2.0000001378 0.7691144352 1.9999999288 0.8355661904 1.7393382620 1.9999999139 0.8609489433 1.0699845190 2.0000000253 0.6767389814 1.1207952421 2.0000001421 0.7372288335 0.7265362610 1.9999999926 0.5761066798 0.8021029179 1.9999999372 0.7586338899 1.5079818462 2.0000000062 0.8597190299 1.6908479823 2.0000000978 1.0838102571 2.2702326638 1.9999999384 0.5964497769 1.5811895963 1.9999999037 0.8306359607 1.3087707091 1.9999997923 0.8386171875 0.8605653939 1.9999997955 0.8319296870 1.3166660433 2.0000001299 0.6713995932 0.7028040092 2.0000002227 0.7303471896 0.6906355394 1.9999999254 0.8693240943 1.2512829432 2.0000000729 1.0850661217 2.2358639347 2.0000001415 0.8616192998 1.9514995486 1.3060263531 0.8625874001 gmat I,I is 0.5864097697 0.8647938354 1.7959745153 0.6200936052 1.8887841384 0.8351163085 2.7537002371 2.0788863009 0.8343719825 2.8040719299 1.6220606534 1.9904705149 23.3062151730 3.1572493332 2.4935705257 37.7323291940 11.4338254620 4.0740055107 74.2837297006 29.7421455342 0.9373722362 5.0801867683 3.5448027500 0.9458961869 3.7922899935 3.3299061461 0.9269747923 3.3157545521 2.3618624432 3.0470933903 30.3253323150 22.7602160635 0.9304397419 3.6435621766 3.0582099631 0.9099033891 3.7034085417 3.0877317820 0.8652326409 3.8578689922 3.3743953286 3.4782230262 46.5435659070 19.2232703957 3.0145777139 23.8514538393 15.5397241936 0.8897445006 3.5912284603 3.1607726113 0.9168063486 3.2546927355 2.3742752754 0.8681077423 3.9095005017 3.0893334450 2.1906138203 3.7483354233 ginv*gmat I,I is 1.0000000000 0.9999999999 0.9999999999 1.0000000000 0.9999999999 1.0000000001 1.0000000000 0.9999999999 1.0000000001 1.0000000000 1.0000000000 1.0000000006 0.9999999998 1.0000000000 0.9999999997 1.0000000018 0.9999999994 0.9999999999 1.0000000022 0.9999999977 1.0000000000 0.9999999998 1.0000000000 1.0000000003 1.0000000002 1.0000000003 1.0000000001 1.0000000002 1.0000000000 1.0000000000 1.0000000004 1.0000000002 1.0000000001 1.0000000001 1.0000000001 1.0000000000 0.9999999999 0.9999999997 1.0000000001 1.0000000000 1.0000000001 0.9999999999 0.9999999983 0.9999999995 0.9999999998 1.0000000007 0.9999999998 1.0000000000 1.0000000003 1.0000000001 0.9999999999 1.0000000001 1.0000000001 0.9999999999 1.0000000001 1.0000000000 0.9999999999 0.9999999998 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 0.0000000002 -0.0000000001 0.0000000000 0.0000000000 0.0000000001 0.0000000000 -0.0000000001 0.0000000001 0.0000000001 0.9999999994 0.0000000000 0.0000000003 -0.0000000003 0.0000000000 0.0000000002 -0.0000000003 0.0000000001 -0.0000000002 -0.0000000002 0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000004 0.0000000002 0.0000000000 0.0000000000 0.0000000001 0.0000000001 0.0000000001 -0.0000000001 0.0000000000 0.0000000001 0.0000000003 0.0000000001 0.0000000002 0.0000000002 -0.0000000001 -0.0000000003 0.0000000002 0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000001 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 PES full grad-metric norm 0.00759255531 metric norm of rsel befor normalization 2.12465123 rgeq(I,I) is -0.1177546408 -0.1281288109 0.0183458757 -0.2636862113 -0.0509579963 -0.1253496087 0.1284107206 -0.0496672874 -0.1175374448 -0.0208315045 -0.0166714684 -0.1787977872 0.1563815026 0.0079673864 -0.0903654478 0.0344527250 -0.0022318073 -0.0529100382 -0.0002222028 -0.0273638222 -0.1667878700 -0.0100465769 -0.0417463717 -0.1187371966 -0.0075063853 0.0074433776 -0.1815924644 0.0009716402 0.0032035301 -0.0818690991 -0.0182934939 0.0941196919 -0.1130279312 0.0454795499 -0.0730206105 -0.1075294673 0.0019269013 -0.0718131040 -0.1097457068 -0.0417050079 -0.0022093574 -0.1065573987 0.0094300031 0.0029246800 -0.0953052548 -0.0095491857 -0.0230790635 -0.1239075391 -0.0438535449 0.0116584442 -0.1703344326 0.0073540203 0.0038281201 -0.1246764172 -0.0392297183 -0.1148231089 -0.1074350131 rgrad is -0.0017756598 -0.0006953170 -0.0008634358 0.0034171484 0.0006520850 -0.0003683433 -0.0024926365 0.0004778234 -0.0011223212 -0.0005151231 -0.0036520223 0.0009316281 0.0008739618 -0.0009016805 0.0007664414 -0.0013614168 -0.0004537454 0.0015218022 0.0006554509 0.0004545616 -0.0009544443 0.0007797054 -0.0010277564 0.0004722108 0.0011450767 0.0007629096 0.0002712677 -0.0022738062 0.0016091738 -0.0007708543 0.0006553024 0.0020299320 -0.0004919355 -0.0001552462 0.0005618999 0.0000899563 0.0008810354 -0.0009864300 0.0006638580 0.0000817050 -0.0010608202 0.0009091587 0.0007651675 0.0000620815 0.0001916029 0.0005366237 0.0001856824 0.0000897213 -0.0005038976 0.0011306937 -0.0001954305 -0.0003672742 0.0000724051 -0.0001018277 -0.0002797118 -0.0002679891 0.0000627745 projected rgnorm 0.00843837507 tang is -0.0000942400 -0.0011201748 0.0015899824 0.0004336807 0.0041216571 0.0000909290 -0.0000233404 -0.0010245940 0.0001366805 -0.0014220878 0.0000564116 -0.0011832092 0.0042814067 -0.0030778586 -0.0047468591 -0.0188797153 0.0226062554 -0.0057308926 0.0114270269 0.0591665292 -0.0011748345 0.0087226081 -0.1697188353 -0.0016474676 0.0019246811 0.0815232897 -0.0003781688 0.0096367659 -0.0181852271 0.0049611897 -0.0090835012 0.0807510612 0.0009165641 -0.0016078006 -0.0326441931 -0.0010468024 0.0041933807 -0.0419802150 0.0001743148 -0.0070017856 -0.0344070382 0.0017173273 -0.0108185648 -0.1580367102 -0.0002629688 0.0007343180 -0.0289243854 -0.0001790476 0.0010058270 -0.0015497583 0.0016114321 -0.0022946954 -0.0346563145 0.0001942675 -0.0009764021 -0.0004578839 0.0001618462 0.0005487675 tang*gmat*told is -0.987270331 tcov is -0.0006225463 -0.0027048398 -0.0050016897 -0.0018372010 -0.0083454063 0.0303401979 0.0968865305 -0.1578228669 0.1022392815 -0.2102609601 0.3173439715 -0.1615896588 -0.8080255078 -0.1687097851 -0.0329522834 1.0103521950 0.6512678541 0.0427265862 -2.1756199572 -0.0186599192 0.0078920097 -0.1857818219 0.8869752006 0.0821200231 -0.1478951080 -0.0455190508 -0.0150366037 0.0174279849 0.3144580994 -0.1632617954 1.5090370107 -1.6285781577 0.0405939322 -0.1238758347 -0.1339692782 0.0673256619 -0.2624269796 0.4350435152 -0.1518456018 0.1552906705 0.2114154541 -0.0923085544 0.9368334400 3.8109096965 0.0825412733 -0.4464663018 -0.1554804784 -0.1544219034 0.1234122324 0.4330740286 -0.0499097167 0.0428815797 0.7849981406 0.1279235363 -0.1624448898 0.3781002371 0.1345001286 0.1161337871 delta von pred-step 0.0966925211 step-norm of corrector 0.250464984 dstep is -0.0000306375 0.0007963009 0.0002288688 -0.0005241908 -0.0015799119 0.0000227026 -0.0004730263 0.0005888674 0.0000464924 0.0001616317 0.0010691199 0.0004190921 -0.0029603655 -0.0008063020 0.0010344884 0.0088988528 0.0051240845 0.0032009577 -0.0125044078 0.0298161009 0.0006485232 -0.0029958983 0.0145985529 0.0017422398 0.0036920118 0.0206024616 0.0003949282 -0.0033043560 0.0247902903 -0.0023663243 0.0034227005 0.0236968550 -0.0010630725 0.0002161781 0.0152443514 0.0004932755 -0.0000555523 0.0196635399 0.0002629154 0.0022797134 0.0157025336 -0.0008493288 0.0053404012 0.0106225303 0.0004097012 -0.0004911018 0.0082078657 -0.0000701244 -0.0001021702 0.0004843589 -0.0014132164 0.0018241843 0.0168933183 -0.0001352204 0.0001657099 -0.0001319683 0.0002177749 -0.0009258024 dNewtonStep norm whould be: 25.1852678 +++++++++++++++++++++++++++++++++++++++ Step LA = 8 svd of hessian smallest SVD of hessian is 5.1077029E-05 Product of SVD of hessian is 1.68600891E-37 vector of singular values of hessian 1.2432356228 1.1936342229 0.9807976593 0.8213031046 0.8164486759 0.7157521989 0.6054919851 0.5526155355 0.5442740152 0.5291191668 0.5219308556 0.5028799023 0.4956147560 0.4859620999 0.4635809880 0.4399717747 0.4130787090 0.4102160938 0.4065924617 0.4009377437 0.3949374812 0.3922326270 0.3938892443 0.3790786400 0.3818463012 0.3774996488 0.3723858849 0.3679818445 0.3347193859 0.3475583949 0.3527121741 0.3543818313 0.3547498191 0.3002255306 0.2878214145 0.2749095439 0.2723534616 0.2612721057 0.2648969368 0.2638167906 0.2280651514 0.2110861740 0.2094799345 0.2035045944 0.1870742279 0.1816301365 0.1509109758 0.1397295290 0.1435839721 0.1012151486 0.0974285083 0.0827224049 0.0562788332 0.0283008239 0.0277168611 0.0098126869 0.0066283353 0.0000510770 0.0005767465 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00589617765 Product of SVD of ginv(i,i) is 4.21357938E-14 vector of singular values 2.6639036972 2.1671059420 1.6528852333 0.7965904317 0.3267610604 7.1020459780 5.2383329645 4.7046127423 4.0909460763 3.8503566250 3.7132502523 3.3750379797 3.2558409320 3.0541618376 2.9773876347 2.8071545885 2.7355424570 2.6184238469 2.3617473003 2.0399633912 1.9604343689 1.7211440230 1.6420029754 1.3641791747 1.1533896014 0.9926318566 0.9039296909 0.8701309280 0.7287134386 0.6583239299 0.5947903161 0.5799244140 0.5121192779 0.4673125526 0.4559466120 0.4232239238 0.4107480051 0.3188246101 0.3061513108 0.2784029304 0.2640735824 0.2264964229 0.2452616379 0.2534333700 0.2529805135 0.1963834132 0.1918551401 0.1683130717 0.1828317766 0.1067294979 0.0972512694 0.0786227137 0.0653081101 0.0518894735 0.0396248156 0.0269477690 0.0058961777 0.0155314073 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 8 ITall = 17+ 1 X is 1.0823672157 1.5061960371 109.3082104444 1.2332809016 120.6344147680 1.0816400911 108.6014631543 -52.7135049338 1.0809210098 113.0320280182 -173.8258885829 1.3491378912 116.0760771383 -116.8318264770 1.4528765540 125.4943631699 185.1867464202 1.5318768723 105.7400445557 172.3834858064 1.2338903661 120.5052203634 12.6369517880 1.0878191187 109.9993577705 -71.8564113529 0.9952883144 120.0938082854 7.9199709075 1.5354734174 112.1379222437 49.3882421488 1.0766751506 109.1391014277 -57.5630747579 1.0830295938 111.5684315795 -176.6421403353 1.0827546588 110.4556281737 62.1772581754 1.3446310722 117.0982930966 -167.5052053809 1.4558158736 123.1316039549 177.1146228047 1.0818401337 110.8300019112 120.3346707505 0.9900829081 119.3091502019 0.8701956579 1.0767154926 108.6582386861 0.5302347351 1.0835061600 110.2865009407 told is read 0.0000942400 0.0011201748 -0.0015899824 -0.0004336807 -0.0041216571 -0.0000909290 0.0000233404 0.0010245940 -0.0001366805 0.0014220878 -0.0000564116 0.0011832092 -0.0042814067 0.0030778586 0.0047468591 0.0188797153 -0.0226062554 0.0057308926 -0.0114270269 -0.0591665292 0.0011748345 -0.0087226081 0.1697188353 0.0016474676 -0.0019246811 -0.0815232897 0.0003781688 -0.0096367659 0.0181852271 -0.0049611897 0.0090835012 -0.0807510612 -0.0009165641 0.0016078006 0.0326441931 0.0010468024 -0.0041933807 0.0419802150 -0.0001743148 0.0070017856 0.0344070382 -0.0017173273 0.0108185648 0.1580367102 0.0002629688 -0.0007343180 0.0289243854 0.0001790476 -0.0010058270 0.0015497583 -0.0016114321 0.0022946954 0.0346563145 -0.0001942675 0.0009764021 0.0004578839 -0.0001618462 -0.0005487675 Cartesian Rs * told = -0.128236155 energy= -492.635286 gradient is -0.0000122000 0.0000063000 -0.0000030000 -0.0000520000 0.0002884000 0.0000413000 0.0006638000 0.0002113000 0.0003447000 -0.0007129000 0.0012880000 0.0001199000 0.0014620000 -0.0027731000 -0.0004418000 -0.0025610000 -0.0011044000 0.0004144000 -0.0000320000 -0.0078853000 0.0000471000 0.0000088000 0.0006959000 0.0002691000 0.0003411000 -0.0005267000 0.0000969000 0.0001766000 0.0035067000 -0.0010962000 -0.0024570000 -0.0043566000 0.0002009000 -0.0010687000 -0.0004467000 -0.0001437000 -0.0000873000 0.0003017000 -0.0002781000 -0.0003760000 -0.0007827000 0.0005336000 -0.0011029000 0.0048437000 0.0003553000 0.0013021000 -0.0038589000 -0.0001986000 0.0005074000 0.0005479000 -0.0000662000 0.0000521000 0.0002826000 0.0000553000 0.0000814000 -0.0002319000 0.0007307000 -0.0003790000 Diag of Hessian is 0.3783727000 0.3323694000 0.2554894000 0.8011864000 0.6440493000 0.3802529000 0.2578173000 0.2029576000 0.3796424000 0.2733368000 0.1957481000 0.5360619000 0.6807754000 0.1527365000 0.4004464000 0.5610833000 0.0847906000 0.3220333000 0.7332416000 0.3305147000 0.7941619000 0.7758951000 0.1603432000 0.3586936000 0.3095669000 0.2430220000 0.5271840000 0.3366968000 0.0580860000 0.3095102000 0.5926682000 0.3469787000 0.3946009000 0.2745803000 0.2273602000 0.3733004000 0.2682694000 0.2033905000 0.3756101000 0.2668436000 0.2062551000 0.5504458000 0.7277182000 0.1544247000 0.3862085000 0.4417108000 0.0531990000 0.3747814000 0.2967559000 0.2088939000 0.5482175000 0.3176975000 0.0395765000 0.3942362000 0.2933982000 0.2176182000 0.3709402000 0.3006993000 PES Cartesian grad norm 0.0129602118 projected Cart. grad norm 0.0107223271 ( point ) in bohr,radian 2.0453781872 2.8462988118 1.9077881717 2.3305638034 2.1054677289 2.0440041205 1.8954531045 -0.9200242214 2.0426452534 1.9727810491 -3.0338340810 2.5495018458 2.0259097289 -2.0391000431 2.7455395629 2.1902898300 3.2321184561 2.8948285708 1.8455119287 3.0086594034 2.3317155247 2.1032128612 0.2205564161 2.0556807937 1.9198509682 -1.2541309668 1.8808228656 2.0960323658 0.1382295690 2.9016250580 1.9571759595 0.8619874373 2.0346217400 1.9048366626 -1.0046651821 2.0466299008 1.9472364723 -3.0829869466 2.0461103488 1.9278143890 1.0851978750 2.5409851897 2.0437507630 -2.9235173481 2.7510940735 2.1490519023 3.0912333214 2.0443821463 1.9343484433 2.1002362089 1.8709860705 2.0823374988 0.0151877794 2.0346979754 1.8964440245 0.0092543419 2.0475304806 1.9248625619 ginv I,I is 2.0000001146 2.0000000094 0.8385223446 2.0000001678 0.7687237281 2.0000000413 0.8352312358 1.7356179196 1.9999999304 0.8607993854 1.0691891926 1.9999999540 0.6757132122 1.1181058719 2.0000001445 0.7389155085 0.7340057617 2.0000000497 0.5722489574 0.8132149903 2.0000002032 0.7569268886 1.4822717572 2.0000000284 0.8597991245 1.7241638682 1.9999997912 1.0822015950 2.2504812906 1.9999997943 0.5974742755 1.5993891522 1.9999998847 0.8317449651 1.3178692192 2.0000000378 0.8388275989 0.8608689976 1.9999999000 0.8329939639 1.3192633885 1.9999998483 0.6722775655 0.7068174341 1.9999998342 0.7303869038 0.6899733194 2.0000000106 0.8692297654 1.2507242410 2.0000000327 1.0870281564 2.2545944533 1.9999997756 0.8616515700 1.9508698560 1.2943626525 0.8613254102 gmat I,I is 0.5864070278 0.8647477716 1.7960810907 0.6198598919 1.8904311791 0.8359247946 2.7550291094 2.0764912496 0.8345516853 2.8046597174 1.6200751358 2.0065528363 23.4028872753 3.1605024231 2.5022908878 37.8779400843 11.4375570598 4.0819505329 74.9579555748 29.9231795576 0.9374918540 5.0863887036 3.5716813779 0.9454424518 3.7954290426 3.3310280666 0.9271342082 3.3194884868 2.3765162213 3.0421683529 30.1304398450 22.7499426584 0.9305295535 3.6455172293 3.0498266767 0.9088169486 3.6935479679 3.0930397088 0.8648489787 3.8627511792 3.3675420236 3.4917317563 46.6495022693 19.0817300620 3.0113884147 24.0115855081 15.4942083521 0.8905297349 3.5919606150 3.1685762532 0.9173603055 3.2500577554 2.3679334339 0.8689515428 3.9111249976 3.0992881507 2.2462344842 3.7610113960 ginv*gmat I,I is 0.9999999999 0.9999999999 0.9999999999 0.9999999999 1.0000000001 0.9999999999 1.0000000003 1.0000000000 0.9999999999 1.0000000002 1.0000000000 0.9999999998 1.0000000034 0.9999999997 0.9999999999 0.9999999996 1.0000000007 0.9999999997 1.0000000026 1.0000000019 0.9999999999 1.0000000001 0.9999999998 1.0000000002 1.0000000000 0.9999999996 1.0000000001 0.9999999998 0.9999999999 1.0000000000 1.0000000023 1.0000000008 1.0000000000 0.9999999998 1.0000000000 1.0000000002 1.0000000004 0.9999999998 0.9999999999 0.9999999996 1.0000000003 0.9999999998 1.0000000025 1.0000000012 0.9999999999 0.9999999980 0.9999999998 1.0000000000 0.9999999996 0.9999999998 0.9999999999 1.0000000003 1.0000000001 1.0000000001 0.9999999999 1.0000000000 0.9999999999 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000002 -0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000002 -0.0000000001 1.0000000007 0.0000000001 -0.0000000011 -0.0000000003 -0.0000000001 -0.0000000001 -0.0000000001 0.0000000001 0.0000000002 0.0000000002 0.0000000000 0.0000000002 0.0000000000 -0.0000000001 -0.0000000018 0.0000000004 0.0000000001 -0.0000000001 0.0000000004 -0.0000000002 0.0000000002 0.0000000001 0.0000000001 -0.0000000004 -0.0000000002 0.0000000000 0.0000000009 -0.0000000008 0.0000000002 -0.0000000003 -0.0000000005 0.0000000000 0.0000000002 -0.0000000002 -0.0000000001 0.0000000000 -0.0000000003 0.0000000000 0.0000000001 -0.0000000002 -0.0000000001 0.0000000000 PES full grad-metric norm 0.00348145982 metric norm of rsel befor normalization 2.10699095 rgeq(I,I) is -0.1178372940 -0.1280267777 0.0184292956 -0.2640162498 -0.0523088436 -0.1253837149 0.1280078958 -0.0498012784 -0.1174986746 -0.0205593471 -0.0166659783 -0.1777658646 0.1537606831 0.0087897875 -0.0896354119 0.0290026495 -0.0008644265 -0.0512191938 -0.0005072423 -0.0283728140 -0.1666563475 -0.0093621522 -0.0418527762 -0.1180426145 -0.0074770813 0.0076006009 -0.1823155478 0.0014767199 0.0042837300 -0.0827306883 -0.0182532172 0.0923892498 -0.1138405327 0.0449749541 -0.0726780235 -0.1072638547 0.0025075015 -0.0719727874 -0.1096847250 -0.0422815172 -0.0023928042 -0.1068521713 0.0094815029 0.0030418235 -0.0952431832 -0.0094048401 -0.0230875434 -0.1239756238 -0.0438388438 0.0120967192 -0.1713572331 0.0077738590 0.0043040840 -0.1246671151 -0.0393760171 -0.1154715060 -0.1049103963 projected rgnorm 0.000505134269 tang is -0.0000575840 -0.0010296103 0.0007237834 0.0004016960 0.0038992667 0.0000334757 0.0005707200 -0.0011834366 0.0000909285 -0.0011337132 -0.0011551568 -0.0014667646 0.0033367041 -0.0009686773 -0.0047834394 -0.0160725186 0.0093887001 -0.0048913410 0.0100545348 0.0627201729 -0.0010770541 0.0083319939 -0.1668251198 -0.0015536159 0.0011761258 0.0828132230 -0.0003762127 0.0086995670 -0.0275736589 0.0044945650 -0.0076878293 0.0823267868 0.0009047106 -0.0013408516 -0.0271276995 -0.0008877462 0.0041759438 -0.0349795445 0.0000575791 -0.0059908278 -0.0281951750 0.0015114868 -0.0097746626 -0.1581952074 -0.0002892258 0.0004458776 -0.0210434808 -0.0001211660 0.0005879709 -0.0016204509 0.0013009020 -0.0017056539 -0.0329264980 0.0001490229 -0.0009512546 -0.0003166694 0.0000006998 0.0008196560 tang*gmat*told is -0.994897682 tcov is -0.0003379170 -0.0020939943 -0.0033604438 -0.0016276932 -0.0073833992 0.0441439567 0.0634836545 -0.1894004857 0.1008192662 -0.1939906853 0.3374031056 -0.1448154604 -0.7034258331 -0.2019064493 -0.0413575363 0.8379768433 0.7886298042 0.0293992113 -1.8444999413 -0.2929308760 0.0110566778 -0.1779810115 0.9231278943 0.0897427198 -0.1403613172 -0.0396344864 -0.0100989206 0.0117620167 0.3532838617 -0.2008100375 1.3718997139 -1.4553666285 0.0307090969 -0.1269536462 -0.1282926298 0.0601523835 -0.2613497665 0.3822342474 -0.1436653565 0.1019068642 0.1922133660 -0.0643653584 0.6644486989 3.8672871851 0.0740557170 -0.2739799244 -0.2994212742 -0.1529543218 0.1277460015 0.4556713272 -0.0459059758 0.0226950826 0.7740054290 0.1176967541 -0.1497453668 0.3640231991 0.1630734570 0.0717167253 delta von pred-step 0.00292395505 step-norm of corrector 0.00843642159 dstep is 0.0000374123 0.0000242458 -0.0000813640 -0.0000063433 -0.0002761328 -0.0000336804 0.0002074986 0.0002393519 -0.0000462173 -0.0000820587 0.0001969780 0.0003393575 -0.0001986645 0.0007615378 0.0002308098 0.0004642553 -0.0011008984 0.0003172846 0.0005154705 -0.0002096241 -0.0000381970 0.0001643718 0.0006637012 0.0000091732 -0.0000957889 -0.0002608815 0.0000516763 -0.0006073713 0.0007985839 0.0001013108 0.0000320076 -0.0002268185 -0.0000644739 0.0001602598 0.0005841272 -0.0000829860 0.0000226839 0.0002869160 0.0000309343 -0.0000644130 0.0002589277 0.0001245196 -0.0001563117 0.0006911079 0.0000407553 0.0002969465 0.0004499427 0.0000429994 -0.0001298230 0.0002208572 0.0000107260 -0.0000521936 0.0006917484 -0.0000188240 0.0001736848 0.0002366437 0.0001039030 -0.0000041828 dNewtonStep norm whould be: 39.3563338 +++++++++++++++++++++++++++++++++++++++ Step LA = 8 svd of hessian smallest SVD of hessian is 5.30633073E-05 Product of SVD of hessian is 1.74809515E-37 vector of singular values of hessian 1.2431647878 1.1919554263 0.9805724590 0.8211191356 0.8164681937 0.7148300138 0.6052760231 0.5523856730 0.5441842353 0.5289965439 0.5218402719 0.5027792363 0.4955620167 0.4858141580 0.4634732206 0.4398532312 0.4130638190 0.4102165282 0.4066019067 0.4009776647 0.3949152107 0.3921923075 0.3938750490 0.3790877893 0.3817982611 0.3774595294 0.3723483226 0.3680047150 0.3346687249 0.3475416210 0.3526894527 0.3543668657 0.3546756126 0.3002190364 0.2877865441 0.2748737774 0.2723103958 0.2612609872 0.2648918188 0.2637982789 0.2280139223 0.2110850319 0.2094736549 0.2034594777 0.1870632046 0.1816514205 0.1508913728 0.1397469588 0.1435460953 0.1011707514 0.0974180525 0.0827205625 0.0563653451 0.0282854714 0.0277512641 0.0098119160 0.0066561634 0.0000530633 0.0006147533 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.0058961026 Product of SVD of ginv(i,i) is 4.20615844E-14 vector of singular values 2.6636729110 2.1671200765 1.6531017321 0.7964916720 0.3267334816 7.1029331618 5.2387063526 4.7037076382 4.0911544833 3.8502412243 3.7132778113 3.3751488120 3.2555711465 3.0542405633 2.9772792708 2.8070167790 2.7352351834 2.6180745028 2.3621373094 2.0400341819 1.9601983294 1.7211459148 1.6415213319 1.3646025589 1.1532879917 0.9927581760 0.9038986980 0.8701396154 0.7286497793 0.6582650184 0.5948027880 0.5798806236 0.5121408937 0.4672484515 0.4559358497 0.4232272068 0.4107444716 0.3187447757 0.3061163055 0.2783655939 0.2640394163 0.2265066019 0.2452278771 0.2533847501 0.2530042201 0.1963603643 0.1918688245 0.1682919447 0.1828248340 0.1067382477 0.0972763543 0.0786078196 0.0652987123 0.0518950791 0.0396077228 0.0269548734 0.0058961026 0.0155322055 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 8 ITall = 17+ 2 X is 1.0823870134 1.5062088674 109.3035486307 1.2332775449 120.6185935260 1.0816222682 108.6133519469 -52.6997910815 1.0808965527 113.0273264031 -173.8146025764 1.3493174714 116.0646944985 -116.7881935726 1.4529986932 125.5209630388 185.1236695875 1.5320447720 105.7695788390 172.3714752286 1.2338701531 120.5146381733 12.6749790683 1.0878239730 109.9938694689 -71.8713587634 0.9953156603 120.0590084722 7.9657263938 1.5355270287 112.1397561454 49.3752464061 1.0766410325 109.1482836355 -57.5296067326 1.0829856795 111.5697312729 -176.6257012595 1.0827710285 110.4519375820 62.1920936427 1.3446969651 117.0893370943 -167.4656078179 1.4558374404 123.1486177373 177.1404026241 1.0818628880 110.8225636012 120.3473249341 0.9900885841 119.3061597309 0.9098299211 1.0767055314 108.6681900924 0.5437934199 1.0835611431 110.2862612849 told is read 0.0000575840 0.0010296103 -0.0007237834 -0.0004016960 -0.0038992667 -0.0000334757 -0.0005707200 0.0011834366 -0.0000909285 0.0011337132 0.0011551568 0.0014667646 -0.0033367041 0.0009686773 0.0047834394 0.0160725186 -0.0093887001 0.0048913410 -0.0100545348 -0.0627201729 0.0010770541 -0.0083319939 0.1668251198 0.0015536159 -0.0011761258 -0.0828132230 0.0003762127 -0.0086995670 0.0275736589 -0.0044945650 0.0076878293 -0.0823267868 -0.0009047106 0.0013408516 0.0271276995 0.0008877462 -0.0041759438 0.0349795445 -0.0000575791 0.0059908278 0.0281951750 -0.0015114868 0.0097746626 0.1581952074 0.0002892258 -0.0004458776 0.0210434808 0.0001211660 -0.0005879709 0.0016204509 -0.0013009020 0.0017056539 0.0329264980 -0.0001490229 0.0009512546 0.0003166694 -0.0000006998 -0.0008196560 Cartesian Rs * told = -0.131900977 energy= -492.63528 gradient is -0.0000003000 -0.0000014000 -0.0000004000 0.0000000000 0.0000029000 0.0000285000 0.0007156000 0.0002398000 0.0003296000 -0.0007580000 0.0013160000 0.0003142000 0.0012352000 -0.0026452000 -0.0002586000 -0.0023919000 -0.0011460000 0.0005542000 0.0004389000 -0.0079779000 0.0000581000 0.0001468000 0.0006427000 0.0002668000 0.0003301000 -0.0005518000 0.0001208000 0.0000774000 0.0035926000 -0.0010538000 -0.0022355000 -0.0042049000 0.0001604000 -0.0010279000 -0.0003922000 -0.0001579000 -0.0001060000 0.0002599000 -0.0002697000 -0.0003627000 -0.0008169000 0.0005998000 -0.0011720000 0.0048978000 0.0003864000 0.0014401000 -0.0038449000 -0.0001864000 0.0004997000 0.0005556000 -0.0000492000 0.0000597000 0.0003071000 0.0000468000 0.0001078000 -0.0002062000 0.0007702000 -0.0003794000 Diag of Hessian is 0.3783281000 0.3323647000 0.2555171000 0.8011539000 0.6438153000 0.3802930000 0.2577774000 0.2029352000 0.3796951000 0.2733422000 0.1957251000 0.5354543000 0.6805110000 0.1526517000 0.4000500000 0.5602243000 0.0845990000 0.3216574000 0.7321488000 0.3308684000 0.7942649000 0.7748195000 0.1602926000 0.3586764000 0.3096109000 0.2430360000 0.5271220000 0.3366787000 0.0581053000 0.3094262000 0.5927086000 0.3468794000 0.3946729000 0.2744927000 0.2272541000 0.3733994000 0.2682366000 0.2033695000 0.3755759000 0.2668790000 0.2063204000 0.5501933000 0.7283423000 0.1545772000 0.3861448000 0.4414497000 0.0532818000 0.3747277000 0.2968042000 0.2089585000 0.5482069000 0.3177885000 0.0395907000 0.3942610000 0.2933008000 0.2175531000 0.3708206000 0.3007696000 PES Cartesian grad norm 0.0129197814 projected Cart. grad norm 0.0106893794 ( point ) in bohr,radian 2.0454155995 2.8463230575 1.9077068077 2.3305574601 2.1051915962 2.0439704401 1.8956606031 -0.9197848695 2.0425990361 1.9726989905 -3.0336371030 2.5498412032 2.0257110643 -2.0383385053 2.7457703726 2.1907540853 3.2310175577 2.8951458553 1.8460273992 3.0084497793 2.3316773276 2.1033772330 0.2212201174 2.0556899670 1.9197551792 -1.2543918483 1.8808745419 2.0954249945 0.1390281529 2.9017263687 1.9572079671 0.8617606188 2.0345572661 1.9049969223 -1.0040810549 2.0465469148 1.9472591563 -3.0827000306 2.0461412830 1.9277499760 1.0854568028 2.5411097093 2.0435944513 -2.9228262403 2.7511348289 2.1493488488 3.0916832641 2.0444251457 1.9342186203 2.1004570661 1.8709967966 2.0822853052 0.0158795278 2.0346791514 1.8966177093 0.0094909856 2.0476343837 1.9248583791 ginv I,I is 2.0000000365 1.9999998509 0.8384711115 1.9999998483 0.7686490261 1.9999998687 0.8353113277 1.7354545620 1.9999998974 0.8607928446 1.0689990065 1.9999999120 0.6755606709 1.1180020917 2.0000000299 0.7388609998 0.7342735483 2.0000000792 0.5722636792 0.8134946665 2.0000000938 0.7569144787 1.4831058067 2.0000000748 0.8597075787 1.7246922491 2.0000000356 1.0818357902 2.2478231650 2.0000001142 0.5974093092 1.6003816220 1.9999999681 0.8318099399 1.3182238839 1.9999999542 0.8388574886 0.8608841493 2.0000000531 0.8329366595 1.3190361047 1.9999999383 0.6721374047 0.7066671920 2.0000001173 0.7304099071 0.6900739820 2.0000000940 0.8691541903 1.2508258468 1.9999999529 1.0869607740 2.2538784198 1.9999999448 0.8617107228 1.9518923880 1.2941612225 0.8612449438 gmat I,I is 0.5863952013 0.8647204009 1.7962127967 0.6198213442 1.8907414694 0.8359214569 2.7550563991 2.0763805305 0.8345520627 2.8045062454 1.6200625186 2.0069835123 23.4070255439 3.1609398272 2.5024696209 37.8663786135 11.4383661419 4.0820841001 74.9499577048 29.9182133728 0.9374951121 5.0861760522 3.5707298323 0.9454564948 3.7957262667 3.3312528133 0.9271422020 3.3197290679 2.3781226921 3.0422020567 30.1336159005 22.7461184997 0.9305500920 3.6453585765 3.0489712833 0.9087922133 3.6933251595 3.0928924093 0.8648502943 3.8627123616 3.3678348631 3.4917658799 46.6608417142 19.0928468684 3.0117113017 24.0112250744 15.4919575789 0.8905092418 3.5924526566 3.1691529764 0.9173785992 3.2501903521 2.3682058525 0.8689670063 3.9109766583 3.0988257144 2.2473150722 3.7618007077 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000001 1.0000000000 1.0000000001 1.0000000000 0.9999999997 1.0000000000 1.0000000001 1.0000000001 1.0000000002 0.9999999996 0.9999999977 0.9999999997 1.0000000002 0.9999999979 0.9999999996 0.9999999998 0.9999999990 0.9999999992 1.0000000001 0.9999999998 1.0000000005 1.0000000001 1.0000000003 0.9999999997 0.9999999999 0.9999999998 1.0000000000 0.9999999996 0.9999999999 0.9999999997 1.0000000002 1.0000000000 0.9999999998 1.0000000000 1.0000000002 1.0000000002 1.0000000000 1.0000000000 1.0000000002 0.9999999996 0.9999999986 0.9999999995 0.9999999996 1.0000000003 1.0000000003 1.0000000000 0.9999999999 0.9999999998 1.0000000001 1.0000000001 0.9999999999 0.9999999999 0.9999999999 1.0000000002 0.9999999998 0.9999999998 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 0.0000000001 -0.0000000001 0.0000000001 0.0000000005 -0.0000000001 0.0000000000 -0.0000000008 0.9999999996 -0.0000000003 0.0000000017 -0.0000000004 0.0000000000 -0.0000000003 -0.0000000003 -0.0000000001 0.0000000000 -0.0000000002 0.0000000001 -0.0000000001 0.0000000000 -0.0000000001 0.0000000006 0.0000000006 0.0000000000 -0.0000000001 0.0000000000 -0.0000000001 -0.0000000001 -0.0000000001 -0.0000000001 -0.0000000001 0.0000000002 0.0000000001 -0.0000000016 -0.0000000001 -0.0000000002 0.0000000007 0.0000000004 0.0000000000 -0.0000000002 0.0000000002 0.0000000001 -0.0000000002 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000002 PES full grad-metric norm 0.00344494052 metric norm of rsel befor normalization 2.1064489 rgeq(I,I) is -0.1177921261 -0.1280299773 0.0184493205 -0.2638276221 -0.0524929764 -0.1254159053 0.1279739057 -0.0498150190 -0.1174988534 -0.0205052758 -0.0167069305 -0.1775324979 0.1539748352 0.0087694317 -0.0896418184 0.0286122729 -0.0008242366 -0.0512167939 -0.0004862020 -0.0285140783 -0.1666825161 -0.0094280148 -0.0418334679 -0.1180414074 -0.0074620778 0.0076047164 -0.1822289005 0.0016988563 0.0043530192 -0.0827137362 -0.0182550191 0.0923929504 -0.1138743913 0.0449450177 -0.0726477014 -0.1072987614 0.0025356634 -0.0719561565 -0.1096757075 -0.0422899204 -0.0023973281 -0.1068115365 0.0095034642 0.0030980399 -0.0952406527 -0.0093800373 -0.0231000860 -0.1239581502 -0.0438297495 0.0121146246 -0.1713559090 0.0077756711 0.0043225173 -0.1246812480 -0.0394262687 -0.1154579740 -0.1048394814 projected rgnorm 6.18605512E-06 tang is -0.0000608621 -0.0010241660 0.0007220217 0.0003981117 0.0038919262 0.0000345668 0.0005734152 -0.0011896015 0.0000905029 -0.0011265715 -0.0011761269 -0.0014823021 0.0033308544 -0.0009502999 -0.0047876793 -0.0160503146 0.0092693614 -0.0048762510 0.0100388078 0.0629192992 -0.0010713317 0.0083389498 -0.1667827254 -0.0015527728 0.0011867738 0.0830323375 -0.0003857120 0.0086841438 -0.0275816557 0.0044967091 -0.0076887611 0.0825651916 0.0009050813 -0.0013130556 -0.0273128254 -0.0008877056 0.0042224117 -0.0351979173 0.0000588224 -0.0060069516 -0.0283754354 0.0015041641 -0.0097720919 -0.1580269730 -0.0002872483 0.0004378327 -0.0212348009 -0.0001228585 0.0005978646 -0.0016132949 0.0012978508 -0.0017042785 -0.0330643694 0.0001441243 -0.0009457802 -0.0003327292 0.0000043753 0.0008038684 tang*gmat*told is -1.00005823 tcov is -0.0003357054 -0.0020917284 -0.0033543808 -0.0016237705 -0.0073711972 0.0441547196 0.0632484358 -0.1890087966 0.1006824697 -0.1935197145 0.3373384817 -0.1437101893 -0.6985778610 -0.2027744787 -0.0409628996 0.8337193878 0.7884431581 0.0301975319 -1.8405713287 -0.2907497863 0.0111301474 -0.1777044310 0.9225619338 0.0896981177 -0.1399887700 -0.0400945340 -0.0098919044 0.0113275395 0.3539734423 -0.2011252339 1.3704713340 -1.4568635628 0.0306998190 -0.1274733840 -0.1278825148 0.0600924033 -0.2614212853 0.3829013426 -0.1437006282 0.1019893329 0.1924042296 -0.0634184369 0.6615516402 3.8685789153 0.0742410755 -0.2703550131 -0.2987156060 -0.1528045970 0.1273554378 0.4562276371 -0.0458580080 0.0224332804 0.7741055226 0.1174577737 -0.1492712940 0.3641445617 0.1634169717 0.0716518033 Convergence (no ERROR) - go to next Pred, LA= 8 Energy at pes(x*) = -4.92635280E+02 ch2 1.08238701 cc3 1.50620887 cch3 109.303549 oc4 1.23327754 occ4 120.618594 hc5 1.08162227 hcc5 108.613352 dih5 -52.6997911 hc6 1.08089655 hcc6 113.027326 dih6 -173.814603 nc7 1.34931747 ncc7 116.064694 dih7 -116.788194 cn8 1.45299869 cnc8 125.520963 dih8 185.12367 cc9 1.53204477 ccn9 105.769579 dih9 172.371475 oc10 1.23387015 occ10 120.514638 dih10 12.6749791 hc11 1.08782397 hcn11 109.993869 dih11 -71.8713588 hn12 0.99531566 hnc12 120.059008 dih12 7.96572639 cc13 1.53552703 ccn13 112.139756 dih13 49.3752464 hc14 1.07664103 hcc14 109.148284 dih14 -57.5296067 hc15 1.08298568 hcc15 111.569731 dih15 -176.625701 hc16 1.08277103 hcc16 110.451938 dih16 62.1920936 nc17 1.34469697 ncc17 117.089337 dih17 -167.465608 cn18 1.45583744 cnc18 123.148618 dih18 177.140403 hc19 1.08186289 hcn19 110.822564 dih19 120.347325 hn20 0.990088584 hnc20 119.30616 dih20 0.909829921 hc21 1.07670553 hcn21 108.66819 dih21 0.54379342 hc22 1.08356114 hcn22 110.286261 new step of NewtonTrajectory: Predictor energy before predictor -492.63528 in a.u. absolute in kcal to global Min: 1.18301777 guess point of predictor ch2 1.0823917101 cc3 1.5061156119 cch3 109.2783237939 oc4 1.2334196750 occ4 120.6137056078 hc5 1.0815969887 hcc5 108.6264615581 dih5 -52.7028850349 hc6 1.0808833535 hcc6 113.0433907896 dih6 -173.8512705314 nc7 1.3492772950 ncc7 116.0994316599 dih7 -116.7476393167 cn8 1.4536969078 cnc8 125.5773835802 dih8 184.6664327253 cc9 1.5318859675 ccn9 106.1179145274 dih9 168.1519674131 oc10 1.2338601505 occ10 120.4303884212 dih10 17.4678112308 hc11 1.0874298603 hcn11 109.7808666006 dih11 -76.2171896822 hn12 0.9951504218 hnc12 119.9528417468 dih12 7.4120735754 cc13 1.5354547747 ccn13 112.1844472788 dih13 44.8894772255 hc14 1.0769299069 hcc14 109.1700262966 dih14 -57.5034133093 hc15 1.0829885247 hcc15 111.4689514109 dih15 -176.5784735297 hc16 1.0825775039 hcc16 110.5183181278 dih16 62.2555715455 nc17 1.3445683052 ncc17 117.1103965093 dih17 -162.7571954191 cn18 1.4556774951 cnc18 123.1319443262 dih18 177.3279183235 hc19 1.0819039970 hcn19 110.8106320328 dih19 120.3590382900 hn20 0.9903912268 hnc20 119.2699016174 dih20 0.9555814071 hc21 1.0767293833 hcn21 108.6792211421 dih21 0.5610770264 hc22 1.0835371989 hcn22 110.3057623095 Node 9 ITall 20 30 9 0.000100000012 20 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 9 svd of hessian smallest SVD of hessian is 5.78686147E-06 Product of SVD of hessian is 1.0246674E-38 vector of singular values of hessian 1.3577024595 1.2215471899 0.9966304817 0.8222920223 0.8153221864 0.7331716246 0.6041788458 0.5537121683 0.5435618289 0.5304984960 0.5231532002 0.4993336559 0.4955705238 0.4871918733 0.4639350754 0.4400298632 0.4130874013 0.4103622982 0.4065950745 0.3999317182 0.3947990697 0.3938519787 0.3919013823 0.3817289610 0.3793106165 0.3786900778 0.3681602723 0.3731300359 0.3346614143 0.3472446989 0.3529711255 0.3543094804 0.3546526246 0.3004794105 0.2885507179 0.2753123315 0.2736138133 0.2611992420 0.2650947201 0.2638000614 0.2317680214 0.2119946888 0.2092550276 0.2043815232 0.1868331886 0.1816465403 0.1520930282 0.1396983983 0.1429302886 0.0985184786 0.0955882670 0.0826785390 0.0567156543 0.0275903246 0.0282335306 0.0100179874 0.0000057869 0.0030218335 0.0063239121 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00596900129 Product of SVD of ginv(i,i) is 3.73471749E-14 vector of singular values 2.6634343308 2.1671209690 1.6533326887 0.7963372840 0.3267009735 7.1431369964 5.2351507602 4.6477899700 4.1165656311 3.8438481539 3.7134838670 3.3757460389 3.2464635847 3.0559375979 2.9737249001 2.8016330705 2.7331306184 2.6260317698 2.3610059269 2.0410605757 1.9505832659 1.7204948306 1.6311859695 1.3729115632 1.1525786855 0.9903403409 0.9041207965 0.8676156849 0.7270767994 0.6576232995 0.5964861429 0.5780839600 0.5104075495 0.4659535752 0.4554661843 0.4225350868 0.4114500782 0.3168409091 0.3027276217 0.2677728751 0.2594070792 0.2270205965 0.2429390068 0.2532901237 0.2526082407 0.1929069793 0.1965042668 0.1658683494 0.1806677747 0.1070245736 0.0995637574 0.0793215643 0.0653305310 0.0525044338 0.0383265853 0.0270876050 0.0059690013 0.0152235207 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 9 ITall = 20+ 0 X is 1.0823917101 1.5061156119 109.2783237939 1.2334196750 120.6137056078 1.0815969887 108.6264615581 -52.7028850349 1.0808833535 113.0433907896 -173.8512705314 1.3492772950 116.0994316599 -116.7476393167 1.4536969078 125.5773835802 184.6664327253 1.5318859675 106.1179145274 168.1519674131 1.2338601505 120.4303884212 17.4678112308 1.0874298603 109.7808666006 -76.2171896822 0.9951504218 119.9528417468 7.4120735754 1.5354547747 112.1844472788 44.8894772255 1.0769299069 109.1700262966 -57.5034133093 1.0829885247 111.4689514109 -176.5784735297 1.0825775039 110.5183181278 62.2555715455 1.3445683052 117.1103965093 -162.7571954191 1.4556774951 123.1319443262 177.3279183235 1.0819039970 110.8106320328 120.3590382900 0.9903912268 119.2699016174 0.9555814071 1.0767293833 108.6792211421 0.5610770264 1.0835371989 110.3057623095 IFLAG is 0 told is read 0.0000608621 0.0010241660 -0.0007220217 -0.0003981117 -0.0038919262 -0.0000345668 -0.0005734152 0.0011896015 -0.0000905029 0.0011265715 0.0011761269 0.0014823021 -0.0033308544 0.0009502999 0.0047876793 0.0160503146 -0.0092693614 0.0048762510 -0.0100388078 -0.0629192992 0.0010713317 -0.0083389498 0.1667827254 0.0015527728 -0.0011867738 -0.0830323375 0.0003857120 -0.0086841438 0.0275816557 -0.0044967091 0.0076887611 -0.0825651916 -0.0009050813 0.0013130556 0.0273128254 0.0008877056 -0.0042224117 0.0351979173 -0.0000588224 0.0060069516 0.0283754354 -0.0015041641 0.0097720919 0.1580269730 0.0002872483 -0.0004378327 0.0212348009 0.0001228585 -0.0005978646 0.0016132949 -0.0012978508 0.0017042785 0.0330643694 -0.0001441243 0.0009457802 0.0003327292 -0.0000043753 -0.0008038684 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.13228064 energy= -492.633726 gradient is 0.0000143000 0.0000464000 0.0000732000 0.0003533000 0.0049919000 0.0000272000 0.0007029000 0.0002233000 0.0003058000 -0.0007301000 0.0012367000 -0.0013194000 0.0063658000 -0.0046992000 -0.0018945000 -0.0114524000 -0.0033999000 0.0001581000 0.0085653000 -0.0114683000 -0.0000799000 0.0015347000 0.0009140000 -0.0002460000 -0.0005069000 -0.0003299000 0.0000484000 -0.0004165000 0.0034290000 -0.0016590000 -0.0050763000 -0.0043049000 0.0013433000 -0.0022058000 -0.0004690000 -0.0001260000 -0.0000416000 -0.0002022000 -0.0004172000 -0.0004223000 -0.0005426000 0.0005219000 -0.0049731000 0.0053092000 0.0003847000 0.0015947000 -0.0040103000 -0.0001949000 0.0003982000 0.0005540000 0.0009510000 -0.0007165000 -0.0001054000 0.0000409000 0.0001067000 -0.0001814000 0.0007565000 -0.0002204000 Diag of Hessian is 0.3783352000 0.3323721000 0.2555917000 0.7993081000 0.6627995000 0.3803767000 0.2577807000 0.2028710000 0.3797225000 0.2733569000 0.1955774000 0.5374173000 0.6995446000 0.1529038000 0.4022860000 0.6193532000 0.0824872000 0.3218098000 0.7183815000 0.3434248000 0.7949141000 0.7578540000 0.1612399000 0.3591684000 0.3094245000 0.2432598000 0.5282164000 0.3344846000 0.0576484000 0.3094453000 0.6434682000 0.3634492000 0.3944296000 0.2789967000 0.2293094000 0.3729943000 0.2681770000 0.2061587000 0.3760487000 0.2663412000 0.2054678000 0.5499712000 0.7540777000 0.1518586000 0.3864096000 0.4407841000 0.0535835000 0.3746018000 0.2968486000 0.2089767000 0.5477562000 0.3202237000 0.0405694000 0.3941853000 0.2932963000 0.2175902000 0.3708795000 0.3005348000 PES Cartesian grad norm 0.0242504923 projected Cart. grad norm 0.0224650736 ( point ) in bohr,radian 2.0454244749 2.8461468301 1.9072665513 2.3308260471 2.1051062859 2.0439226687 1.8958894090 -0.9198388692 2.0425740933 1.9729793669 -3.0342770795 2.5497652808 2.0263173422 -2.0376307000 2.7470898073 2.1917388095 3.2230372690 2.8948457582 1.8521070039 2.9348054751 2.3316584254 2.1019067974 0.3048708191 2.0549452017 1.9160375779 -1.3302409066 1.8805622863 2.0935720356 0.1293650883 2.9015898284 1.9579879745 0.7834691771 2.0351031598 1.9053764034 -1.0036238934 2.0465522914 1.9455002159 -3.0818757512 2.0457755744 1.9289085351 1.0865647012 2.5408665772 2.0439620074 -2.8406489414 2.7508325760 2.1490578429 3.0949560305 2.0445028305 1.9340103752 2.1006615027 1.8715687086 2.0816524818 0.0166780418 2.0347242250 1.8968102374 0.0097926415 2.0475891357 1.9251987362 ginv I,I is 2.0000002127 2.0000000912 0.8383614964 2.0000000726 0.7685643732 1.9999999041 0.8354482437 1.7355348615 1.9999999516 0.8609338665 1.0689066578 1.9999999337 0.6757708534 1.1184438037 1.9999999909 0.7387785151 0.7343935989 1.9999998058 0.5735027532 0.8183624087 1.9999999598 0.7566112296 1.4804502941 2.0000000634 0.8585430881 1.6830884560 2.0000001050 1.0814134664 2.2446617873 1.9999999975 0.5973170868 1.6316907129 2.0000000507 0.8316699475 1.3190742226 1.9999997702 0.8383317667 0.8597834621 1.9999998639 0.8335220933 1.3210580307 2.0000000484 0.6723598858 0.7129103666 2.0000001044 0.7304896879 0.6899741901 2.0000001163 0.8691156048 1.2503262587 2.0000000497 1.0863955785 2.2524226804 1.9999999095 0.8618226496 1.9517240856 1.2415486184 0.8621482319 gmat I,I is 0.5863434859 0.8646661264 1.7965607660 0.6198147791 1.8910029413 0.8330549281 2.7478030049 2.0890812166 0.8353963099 2.8024006166 1.6266433392 1.9973003029 23.3112497423 3.1571623127 2.4960423201 37.5261709255 11.4450077945 4.1075064431 73.9197490403 30.3006478185 0.9376963069 5.0813929068 3.5864179428 0.9467185186 3.7941891715 3.3300438277 0.9271643957 3.3135727143 2.3834632233 3.0239052280 30.0529330435 23.1026039751 0.9311436942 3.6416698861 3.0509518309 0.9084964802 3.6857170736 3.1053844398 0.8660378605 3.8656638912 3.3667962875 3.4780795039 46.7664549649 19.1929547253 3.0377851732 23.8656926243 15.5956532107 0.8945537113 3.6112908838 3.1863859978 0.9181844827 3.2547462895 2.3796797482 0.8698172528 3.9089984138 3.1327125767 2.5259869497 3.7484240031 ginv*gmat I,I is 1.0000000000 1.0000000000 0.9999999999 1.0000000000 1.0000000001 1.0000000001 1.0000000000 1.0000000002 1.0000000001 1.0000000003 1.0000000001 1.0000000000 1.0000000007 0.9999999998 0.9999999998 0.9999999983 1.0000000000 1.0000000002 0.9999999952 0.9999999985 1.0000000001 0.9999999996 1.0000000003 0.9999999999 0.9999999998 1.0000000000 0.9999999998 0.9999999999 1.0000000000 1.0000000001 0.9999999999 0.9999999978 0.9999999999 1.0000000001 0.9999999999 1.0000000001 1.0000000000 1.0000000000 1.0000000000 0.9999999997 0.9999999999 0.9999999998 0.9999999965 1.0000000006 1.0000000000 1.0000000001 0.9999999995 0.9999999999 1.0000000001 1.0000000000 0.9999999999 1.0000000003 1.0000000000 0.9999999999 1.0000000004 1.0000000002 1.0000000001 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000002 -0.0000000001 -0.0000000001 0.0000000000 0.0000000001 -0.0000000001 -0.0000000003 0.0000000000 0.0000000001 0.0000000000 1.0000000000 -0.0000000001 0.0000000007 0.0000000007 0.0000000000 -0.0000000001 0.0000000000 -0.0000000001 0.0000000001 0.0000000001 0.0000000000 -0.0000000002 0.0000000000 -0.0000000001 0.0000000011 -0.0000000008 0.0000000001 -0.0000000002 -0.0000000004 0.0000000000 -0.0000000001 -0.0000000001 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 -0.0000000005 0.0000000010 0.0000000001 0.0000000003 0.0000000010 0.0000000000 -0.0000000002 0.0000000002 0.0000000000 0.0000000000 0.0000000004 0.0000000000 0.0000000000 0.0000000004 -0.0000000001 0.0000000001 PES full grad-metric norm 0.00801183315 metric norm of rsel befor normalization 2.10780566 rgeq(I,I) is -0.1176445925 -0.1279750877 0.0183687245 -0.2617370420 -0.0510148430 -0.1254174890 0.1279486528 -0.0497003485 -0.1175255116 -0.0205659179 -0.0167148559 -0.1785687810 0.1572294068 0.0081147551 -0.0890323240 0.0333653450 -0.0029542056 -0.0532566500 -0.0002860993 -0.0387516750 -0.1670541207 -0.0124124422 -0.0405827372 -0.1186025697 -0.0074463627 0.0079617022 -0.1816726366 0.0020325973 0.0040389583 -0.0820748853 -0.0174471702 0.0969211998 -0.1132189691 0.0460401763 -0.0720801514 -0.1071907208 0.0028285975 -0.0720118607 -0.1096006700 -0.0420815341 -0.0027527677 -0.1064976251 0.0130948732 0.0039775912 -0.0953203095 -0.0089775436 -0.0233728691 -0.1238869983 -0.0438781462 0.0119632965 -0.1709870787 0.0075949534 0.0041820857 -0.1246507130 -0.0394111069 -0.1162116013 -0.1064055945 rgrad is -0.0019687990 -0.0007503310 -0.0008167809 0.0037025061 0.0005387086 -0.0002350660 -0.0025327251 0.0006264151 -0.0012974426 -0.0005053017 -0.0040746745 0.0010529654 0.0009387688 -0.0011412265 0.0007883071 -0.0013892903 -0.0003188845 0.0015462459 0.0007147565 0.0003510478 -0.0008788767 0.0009591264 -0.0010201651 0.0007307958 0.0011323291 0.0008802111 0.0003156557 -0.0021237822 0.0017695398 -0.0008134476 0.0008095374 0.0020924223 -0.0006345792 -0.0003490874 0.0005442773 0.0001800775 0.0008537110 -0.0011191140 0.0007284466 0.0000371295 -0.0009618917 0.0009579065 0.0007878702 0.0001161637 0.0001656133 0.0004793295 0.0001389461 0.0000719127 -0.0003866781 0.0011125310 -0.0001413506 -0.0002385096 0.0000746159 -0.0001120045 -0.0001746439 -0.0002439368 0.0000737983 projected rgnorm 0.00894110197 tang is -0.0001128984 -0.0009724795 0.0021000938 0.0004965289 0.0033259454 0.0001328165 -0.0004410213 -0.0006194649 0.0001805809 -0.0015613988 0.0012120080 -0.0011319700 0.0040200532 -0.0044128689 -0.0049120919 -0.0169559133 0.0336098403 -0.0038983815 0.0109054351 0.0479322078 -0.0012662598 0.0101970479 -0.1728536910 -0.0011523797 0.0039645968 0.0706245072 -0.0002348517 0.0091045096 -0.0116940997 0.0054375193 -0.0112254712 0.0709301462 0.0006734889 -0.0024833106 -0.0260409622 -0.0014430683 0.0073511894 -0.0338845133 -0.0000519639 -0.0073108897 -0.0270645134 0.0019392861 -0.0108262281 -0.1642011265 -0.0000835571 0.0007803958 -0.0298467411 -0.0002243918 0.0013178411 -0.0011667762 0.0011769411 -0.0014811977 -0.0331125891 0.0001413978 -0.0006920671 -0.0004805449 0.0003967897 -0.0000561880 tang*gmat*told is -0.9974116 tcov is -0.0007611502 -0.0026786084 -0.0054709968 -0.0016737837 -0.0073158494 0.0247530309 0.1048255696 -0.1275286812 0.0960672979 -0.2009736974 0.2988816520 -0.1552368604 -0.7710786353 -0.1492731616 -0.0304190134 0.9773400067 0.5864574911 0.0161008121 -2.1151392801 0.1282951373 0.0109036630 -0.1977864128 0.8907809334 0.0743119756 -0.1710864947 -0.0331224359 -0.0116468059 0.0134422985 0.2651630806 -0.1423198300 1.6958689544 -1.6514333097 0.0364786698 -0.0989784960 -0.1653740007 0.0802458891 -0.2901303114 0.4169363141 -0.1529194344 0.1848736878 0.2216383420 -0.0888147491 0.7641143854 3.8592688109 0.0683050131 -0.3420214457 -0.0943411321 -0.1507322459 0.0916108893 0.4485331158 -0.0471921964 0.0189770072 0.8004668708 0.1224090062 -0.1625325869 0.4046991054 0.1542355652 0.1138083249 delta von pred-step 0.11055526 step-norm of corrector 0.274990576 dstep is -0.0000327139 0.0007295668 0.0000024346 -0.0005670081 -0.0010911524 0.0000093026 -0.0002817168 0.0003284299 0.0000338120 0.0001995298 0.0004566556 0.0003582284 -0.0029276109 -0.0001410140 0.0012353595 0.0079862710 -0.0009690653 0.0022674532 -0.0131556776 0.0411444412 0.0007683794 -0.0042210294 0.0189346681 0.0015333838 0.0025793256 0.0312305427 0.0003172462 -0.0030265283 0.0240695055 -0.0028178141 0.0046973474 0.0337531299 -0.0009306166 0.0005063777 0.0152175774 0.0008202084 -0.0018162678 0.0197014930 0.0004057983 0.0027530435 0.0155830214 -0.0010832549 0.0058226501 0.0168231106 0.0003311627 -0.0005313473 0.0089965789 -0.0000476312 -0.0003015725 0.0002891220 -0.0012728628 0.0014153813 0.0170362507 -0.0001121897 0.0000237197 -0.0001254406 0.0001533024 -0.0006784038 dNewtonStep norm whould be: 8.02299493 +++++++++++++++++++++++++++++++++++++++ Step LA = 9 svd of hessian smallest SVD of hessian is 1.3808763E-05 Product of SVD of hessian is 4.76578471E-38 vector of singular values of hessian 1.2731112059 1.2056421495 0.9944085998 0.8225437091 0.8163779547 0.7210987859 0.6053882250 0.5541243135 0.5451630557 0.5318928747 0.5226233444 0.5011061649 0.4955101338 0.4872200377 0.4645581168 0.4394009369 0.4130861060 0.4097116593 0.4065572950 0.4012137371 0.3948776738 0.3939358881 0.3920648682 0.3817806623 0.3790641678 0.3778787105 0.3726051638 0.3678082608 0.3324200441 0.3473133356 0.3528537824 0.3543555730 0.3547087192 0.3027455511 0.2878411464 0.2750907129 0.2726507830 0.2615319161 0.2650412172 0.2635718124 0.2301040243 0.2115081313 0.2098067657 0.2039192623 0.1873900540 0.1817104568 0.1507092233 0.1397579776 0.1431426636 0.0998685875 0.0980137182 0.0827950561 0.0569557549 0.0281551134 0.0274301905 0.0097855836 0.0064646855 0.0000138088 0.0006225516 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00592777949 Product of SVD of ginv(i,i) is 3.61964879E-14 vector of singular values 2.6626730503 2.1671258981 1.6540818032 0.7960630955 0.3266113119 7.1724545949 5.2492144451 4.6693578064 4.1013126650 3.8435654318 3.7104592745 3.3754478862 3.2459830450 3.0590855760 2.9715258745 2.7974387256 2.7368314200 2.6279458039 2.3640222920 2.0445606506 1.9457095769 1.7194706982 1.6311275362 1.3717006314 1.1527630344 0.9891908664 0.9029262604 0.8683954109 0.7264407255 0.6577368371 0.5973103429 0.5758583528 0.5115831289 0.4666621241 0.4546568124 0.4218959420 0.4108381703 0.3155583227 0.3030615543 0.2673695961 0.2590838356 0.2532214548 0.2523101584 0.2379451674 0.2269986932 0.1964105075 0.1924107787 0.1673330995 0.1799596807 0.1064779631 0.0997766877 0.0792162206 0.0648264969 0.0522845627 0.0389810158 0.0272509355 0.0059277795 0.0151438929 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 9 ITall = 20+ 1 X is 1.0823743986 1.5065016819 109.2784632839 1.2331196273 120.5511871786 1.0816019114 108.6103203741 -52.6840673891 1.0809012460 113.0548230077 -173.8251060940 1.3494668613 115.9316919109 -116.7557188265 1.4543506317 126.0349632014 184.6109093727 1.5330858517 105.3641497262 170.5093702434 1.2342667592 120.1885412512 18.5526877983 1.0882412918 109.9286510715 -74.4278113927 0.9953183012 119.7794344491 8.7911546561 1.5339636521 112.4535854590 46.8233891149 1.0764374460 109.1990396035 -56.6315103470 1.0834225602 111.3648869319 -175.4496611311 1.0827922431 110.6760559008 63.1484129037 1.3439950716 117.4440097848 -161.7933021836 1.4558527388 123.1015003710 177.8433843223 1.0818787917 110.7933532028 120.3756037596 0.9897176570 119.3509969912 1.9316866720 1.0766700151 108.6805801834 0.5538898099 1.0836183230 110.2668926361 told is read 0.0001128984 0.0009724795 -0.0021000938 -0.0004965289 -0.0033259454 -0.0001328165 0.0004410213 0.0006194649 -0.0001805809 0.0015613988 -0.0012120080 0.0011319700 -0.0040200532 0.0044128689 0.0049120919 0.0169559133 -0.0336098403 0.0038983815 -0.0109054351 -0.0479322078 0.0012662598 -0.0101970479 0.1728536910 0.0011523797 -0.0039645968 -0.0706245072 0.0002348517 -0.0091045096 0.0116940997 -0.0054375193 0.0112254712 -0.0709301462 -0.0006734889 0.0024833106 0.0260409622 0.0014430683 -0.0073511894 0.0338845133 0.0000519639 0.0073108897 0.0270645134 -0.0019392861 0.0108262281 0.1642011265 0.0000835571 -0.0007803958 0.0298467411 0.0002243918 -0.0013178411 0.0011667762 -0.0011769411 0.0014811977 0.0331125891 -0.0001413978 0.0006920671 0.0004805449 -0.0003967897 0.0000561880 Cartesian Rs * told = -0.109814979 energy= -492.634304 gradient is -0.0000172000 0.0000082000 0.0000015000 -0.0000552000 0.0003683000 0.0000217000 0.0006908000 0.0002529000 0.0003518000 -0.0007229000 0.0012476000 0.0000326000 0.0013836000 -0.0027363000 -0.0005038000 -0.0022645000 -0.0012813000 0.0003387000 -0.0007056000 -0.0077940000 0.0000521000 -0.0000394000 0.0007162000 0.0002751000 0.0003589000 -0.0004778000 0.0000993000 0.0001794000 0.0034737000 -0.0010274000 -0.0022932000 -0.0042499000 0.0002026000 -0.0010162000 -0.0004791000 -0.0001159000 -0.0000842000 0.0003155000 -0.0002746000 -0.0003460000 -0.0007256000 0.0005254000 -0.0014342000 0.0047412000 0.0003195000 0.0014863000 -0.0037581000 -0.0001807000 0.0004316000 0.0005258000 -0.0000671000 0.0000098000 0.0002760000 0.0000490000 0.0000645000 -0.0001728000 0.0008214000 -0.0004099000 Diag of Hessian is 0.3783538000 0.3320079000 0.2555630000 0.8014052000 0.6477509000 0.3803480000 0.2577214000 0.2029111000 0.3796831000 0.2734702000 0.1956956000 0.5354129000 0.6859991000 0.1513489000 0.3988744000 0.5747950000 0.0833730000 0.3212620000 0.7420213000 0.3434717000 0.7923489000 0.7733089000 0.1633478000 0.3575410000 0.3095821000 0.2446256000 0.5269852000 0.3387705000 0.0589680000 0.3109696000 0.5972637000 0.3547283000 0.3952524000 0.2754597000 0.2269542000 0.3720238000 0.2670940000 0.2074352000 0.3755454000 0.2666232000 0.2057650000 0.5519326000 0.7414158000 0.1497111000 0.3861850000 0.4426700000 0.0541822000 0.3746963000 0.2967911000 0.2090192000 0.5500100000 0.3180367000 0.0396407000 0.3943577000 0.2932686000 0.2176239000 0.3707319000 0.3007267000 PES Cartesian grad norm 0.0127651905 projected Cart. grad norm 0.0105832749 ( point ) in bohr,radian 2.0453917609 2.8468763969 1.9072689858 2.3302590390 2.1040151335 2.0439319713 1.8956076922 -0.9195104393 2.0426079052 1.9731788967 -3.0338204240 2.5501235093 2.0233897313 -2.0377717141 2.7483251668 2.1997250805 3.2220682037 2.8971132114 1.8389513263 2.9759499162 2.3324268047 2.0976857680 0.3238054872 2.0564785854 1.9186169035 -1.2990103639 1.8808795325 2.0905455073 0.1534345938 2.8987720142 1.9626853219 0.8172223070 2.0341725433 1.9058827811 -0.9884063159 2.0473724999 1.9436839481 -3.0621742582 2.0461813728 1.9316615786 1.1021477226 2.5397833224 2.0497846575 -2.8238258308 2.7511637387 2.1485264956 3.1039526093 2.0444551994 1.9337088027 2.1009506247 1.8702958458 2.0830678630 0.0337142925 2.0346120353 1.8968339572 0.0096672009 2.0477424380 1.9245203324 ginv I,I is 1.9999998833 1.9999997057 0.8382236754 1.9999999855 0.7683319092 1.9999999050 0.8351967646 1.7330752127 1.9999998988 0.8608179207 1.0684749468 1.9999999517 0.6747849272 1.1158885827 2.0000000741 0.7402041408 0.7411398083 1.9999998948 0.5696245183 0.8280406945 2.0000000204 0.7547500584 1.4513222922 2.0000001021 0.8583140373 1.7188561469 1.9999999342 1.0799775102 2.2260886146 1.9999999312 0.5986813955 1.6472342815 2.0000000405 0.8328951978 1.3301311296 1.9999998467 0.8379118126 0.8593250062 2.0000001140 0.8347549863 1.3256560779 2.0000000161 0.6736131714 0.7182899613 1.9999999757 0.7306108190 0.6896587778 2.0000000335 0.8689618512 1.2497609740 1.9999999681 1.0881847571 2.2713284137 1.9999998763 0.8618128916 1.9508576965 1.2280188925 0.8607764930 gmat I,I is 0.5863195183 0.8646433744 1.7968447102 0.6196444339 1.8920412338 0.8339774602 2.7497413120 2.0849424548 0.8355636753 2.8034490094 1.6231035185 2.0146005654 23.4243023528 3.1615703932 2.5024739743 37.6626360540 11.4308087020 4.1174924097 74.5275129685 30.5833253103 0.9378625601 5.0888292024 3.6210684161 0.9463297926 3.7968065880 3.3348645935 0.9274126536 3.3175647016 2.3974462889 3.0196960810 29.7863553905 23.0774082009 0.9311218183 3.6453170469 3.0415829879 0.9071494230 3.6770560829 3.1165355313 0.8656467932 3.8704372862 3.3585468134 3.4888444355 46.8840750969 19.0461086148 3.0331296360 24.0312608050 15.5945201416 0.8958957170 3.6140103881 3.1981276451 0.9189012018 3.2508129589 2.3756337825 0.8709440303 3.9110187802 3.1495430631 2.6142615505 3.7673179634 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000001 1.0000000000 0.9999999998 0.9999999998 0.9999999998 0.9999999996 0.9999999981 1.0000000000 1.0000000000 0.9999999999 0.9999999999 1.0000000000 1.0000000002 1.0000000001 1.0000000000 1.0000000003 0.9999999999 1.0000000000 0.9999999997 0.9999999999 0.9999999994 1.0000000005 1.0000000018 1.0000000000 0.9999999999 1.0000000001 1.0000000000 1.0000000002 0.9999999998 0.9999999999 0.9999999999 1.0000000000 1.0000000004 1.0000000012 1.0000000010 1.0000000002 1.0000000010 0.9999999990 1.0000000000 1.0000000000 1.0000000001 1.0000000000 0.9999999999 0.9999999999 1.0000000001 1.0000000001 0.9999999999 1.0000000001 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000003 0.0000000011 -0.0000000002 0.0000000001 -0.0000000018 1.0000000000 0.0000000000 0.0000000027 -0.0000000017 0.0000000001 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 -0.0000000002 0.0000000002 -0.0000000004 -0.0000000006 0.0000000011 -0.0000000001 0.0000000000 0.0000000003 0.0000000000 -0.0000000002 -0.0000000002 0.0000000000 -0.0000000003 -0.0000000002 0.0000000004 -0.0000000017 0.0000000001 -0.0000000001 0.0000000011 -0.0000000007 -0.0000000001 0.0000000001 0.0000000001 -0.0000000001 0.0000000000 -0.0000000002 -0.0000000001 0.0000000001 0.0000000000 0.0000000002 -0.0000000002 PES full grad-metric norm 0.00344950898 metric norm of rsel befor normalization 2.09375108 rgeq(I,I) is -0.1176454780 -0.1278954354 0.0184714467 -0.2625637288 -0.0523969563 -0.1254160436 0.1276308739 -0.0497865140 -0.1175146474 -0.0203749118 -0.0167506796 -0.1774452572 0.1546570435 0.0086245186 -0.0883939266 0.0266465449 -0.0011019546 -0.0518153192 -0.0006007098 -0.0398866303 -0.1668140281 -0.0116480069 -0.0404495862 -0.1179550451 -0.0074791841 0.0081014600 -0.1824555943 0.0026635911 0.0053976283 -0.0830738733 -0.0172598162 0.0948942166 -0.1139981483 0.0455326062 -0.0720374779 -0.1067733138 0.0032974483 -0.0723644276 -0.1094586591 -0.0427762432 -0.0029184867 -0.1068096312 0.0133274913 0.0041293215 -0.0952700930 -0.0087094715 -0.0233796333 -0.1239413080 -0.0438909053 0.0123615053 -0.1719187506 0.0079434943 0.0046133038 -0.1246398633 -0.0395947731 -0.1170238106 -0.1031118503 projected rgnorm 0.00062437905 tang is -0.0000695992 -0.0009619072 0.0010367211 0.0005421554 0.0034563881 0.0000626652 0.0003552972 -0.0009672002 0.0001172212 -0.0012796361 -0.0005044980 -0.0015945095 0.0032236812 -0.0018196080 -0.0051713528 -0.0151765388 0.0149099982 -0.0033374657 0.0099803836 0.0603626140 -0.0011173572 0.0097123049 -0.1666099637 -0.0010503226 0.0025753008 0.0803025934 -0.0002347608 0.0086775804 -0.0214588366 0.0048343587 -0.0096203144 0.0800390006 0.0007677987 -0.0024539730 -0.0152073112 -0.0010768513 0.0068492021 -0.0202865279 -0.0002027475 -0.0057425588 -0.0149364181 0.0016393029 -0.0097813424 -0.1618346915 -0.0001519646 0.0004043100 -0.0180350567 -0.0001355975 0.0007094792 -0.0012369945 0.0008770376 -0.0009070891 -0.0276763677 0.0000843607 -0.0006481511 -0.0003056268 0.0001357680 0.0003776065 tang*gmat*told is -0.991969891 tcov is -0.0004253919 -0.0021139441 -0.0036797829 -0.0016025082 -0.0068638026 0.0401784296 0.0740729145 -0.1779104908 0.1031297961 -0.1987837161 0.3392197087 -0.1544420100 -0.7277978579 -0.1997188693 -0.0491280324 0.9012938132 0.7689094837 -0.0070141409 -1.8940752914 -0.2831023361 0.0131257915 -0.1986336702 0.9364419434 0.0896383151 -0.1494097615 -0.0186999385 -0.0079784314 0.0146732997 0.3400229901 -0.1817367532 1.4974225323 -1.4614519476 0.0271651101 -0.0997592234 -0.1728811479 0.0708322652 -0.2761193716 0.3359765085 -0.1438256862 0.1144800672 0.1749657311 -0.0663201837 0.4998786342 3.9023362589 0.0571711410 -0.1810560534 -0.3456416646 -0.1523271049 0.1084751898 0.4622900481 -0.0439844418 -0.0015444521 0.7679789524 0.1138397787 -0.1555386367 0.3739359643 0.1987724448 0.0488980095 delta von pred-step 0.00585314508 step-norm of corrector 0.0167422688 dstep is 0.0000482027 0.0000017141 -0.0001263535 -0.0000050635 -0.0006048678 -0.0000287600 0.0000597723 0.0003667304 -0.0000700907 0.0000903294 0.0003101736 0.0004913378 0.0001238686 0.0006579631 0.0003752730 0.0001343667 -0.0011286233 0.0003217608 0.0008820489 -0.0000061701 -0.0000663528 0.0002460235 0.0016122099 -0.0000010899 -0.0001892459 -0.0000035694 0.0000829471 -0.0006021392 0.0014163406 0.0001015883 -0.0000714384 -0.0000586519 -0.0001052541 0.0002250354 0.0005427251 -0.0001167798 0.0000698055 0.0001301543 0.0000367120 -0.0001446417 0.0001215117 0.0001895855 -0.0003382366 0.0016812251 0.0000262332 0.0005621151 0.0005903128 0.0000717575 -0.0002045384 0.0003680778 -0.0000051396 -0.0001319701 0.0005288705 -0.0000267198 0.0002828863 0.0003817756 0.0001717161 -0.0000218149 dNewtonStep norm whould be: 40.4992713 +++++++++++++++++++++++++++++++++++++++ Step LA = 9 svd of hessian smallest SVD of hessian is 1.49071817E-05 Product of SVD of hessian is 5.14250701E-38 vector of singular values of hessian 1.2740142884 1.2036272911 0.9939728730 0.8223947960 0.8162709828 0.7200095601 0.6049872272 0.5538292043 0.5450564497 0.5317133343 0.5224144842 0.5009903361 0.4954414069 0.4869595141 0.4643858703 0.4392582333 0.4130545358 0.4097066829 0.4065586174 0.4012740161 0.3948415060 0.3939103194 0.3919956767 0.3816993214 0.3790644966 0.3778258015 0.3725678079 0.3678485743 0.3323828755 0.3472946772 0.3528129109 0.3543337196 0.3545879365 0.3027193733 0.2877889910 0.2750275216 0.2726091413 0.2615042697 0.2650469602 0.2635432051 0.2300880626 0.2114610243 0.2097604793 0.2038361761 0.1873895720 0.1817469838 0.1506872583 0.1397702241 0.1430941108 0.0979829485 0.0997622548 0.0827903694 0.0570768197 0.0281361629 0.0274616665 0.0097762021 0.0065267040 0.0000149072 0.0005665160 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00592916776 Product of SVD of ginv(i,i) is 3.60671106E-14 vector of singular values 2.6621904673 2.1671679249 1.6545407363 0.7958753235 0.3265591091 7.1707632840 5.2500529213 4.6680866896 4.1018927068 3.8432784030 3.7106021694 3.3756639183 3.2456586854 3.0591871726 2.9713911785 2.7972857588 2.7363942926 2.6273432892 2.3642351963 2.0446335306 1.9453490013 1.7193790959 1.6304538226 1.3721244448 1.1526950108 0.9893843654 0.9028788943 0.8683823495 0.7263673746 0.6576514615 0.5973521607 0.5758070705 0.5116000212 0.4666270858 0.4546452188 0.4219067511 0.4108209806 0.3154353250 0.3030427794 0.2673342329 0.2590445275 0.2532425224 0.2522690792 0.2377811912 0.2270045217 0.1963716146 0.1924376669 0.1672946287 0.1799259213 0.1064883356 0.0998041326 0.0791945652 0.0648381876 0.0523019657 0.0389351549 0.0272628965 0.0059291678 0.0151403051 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 9 ITall = 20+ 2 X is 1.0823999064 1.5065025890 109.2712237622 1.2331169478 120.5165308043 1.0815866923 108.6137450737 -52.6630552863 1.0808641556 113.0599985026 -173.8073344548 1.3497268660 115.9387890584 -116.7180203183 1.4545492176 126.0426618475 184.5462440231 1.5332561201 105.4146874083 170.5090167233 1.2342316468 120.2026373577 18.6450606188 1.0882407150 109.9178080791 -74.4280159053 0.9953621949 119.7449344171 8.8723049946 1.5340174103 112.4494923429 46.8200286092 1.0763817479 109.2119331843 -56.6004144899 1.0833607630 111.3688864906 -175.4422038391 1.0828116703 110.6677685426 63.1553750140 1.3440953959 117.4246302531 -161.6969750830 1.4558666208 123.1337071925 177.8772067563 1.0819167641 110.7816340162 120.3966930669 0.9897149372 119.3434356588 1.9619887173 1.0766558756 108.6967883737 0.5757639432 1.0837091912 110.2656427367 told is read 0.0000695992 0.0009619072 -0.0010367211 -0.0005421554 -0.0034563881 -0.0000626652 -0.0003552972 0.0009672002 -0.0001172212 0.0012796361 0.0005044980 0.0015945095 -0.0032236812 0.0018196080 0.0051713528 0.0151765388 -0.0149099982 0.0033374657 -0.0099803836 -0.0603626140 0.0011173572 -0.0097123049 0.1666099637 0.0010503226 -0.0025753008 -0.0803025934 0.0002347608 -0.0086775804 0.0214588366 -0.0048343587 0.0096203144 -0.0800390006 -0.0007677987 0.0024539730 0.0152073112 0.0010768513 -0.0068492021 0.0202865279 0.0002027475 0.0057425588 0.0149364181 -0.0016393029 0.0097813424 0.1618346915 0.0001519646 -0.0004043100 0.0180350567 0.0001355975 -0.0007094792 0.0012369945 -0.0008770376 0.0009070891 0.0276763677 -0.0000843607 0.0006481511 0.0003056268 -0.0001357680 -0.0003776065 Cartesian Rs * told = -0.127770902 energy= -492.634291 gradient is -0.0000002000 -0.0000005000 0.0000005000 -0.0000001000 0.0000024000 0.0000116000 0.0007306000 0.0002861000 0.0003248000 -0.0007459000 0.0012792000 0.0003063000 0.0012487000 -0.0026188000 -0.0002568000 -0.0022468000 -0.0013352000 0.0005016000 0.0001041000 -0.0079545000 0.0000648000 0.0001401000 0.0006750000 0.0002697000 0.0003428000 -0.0005122000 0.0001392000 0.0000391000 0.0035746000 -0.0009944000 -0.0020276000 -0.0040453000 0.0001518000 -0.0009713000 -0.0004068000 -0.0001356000 -0.0001046000 0.0002475000 -0.0002675000 -0.0003368000 -0.0007712000 0.0006296000 -0.0016587000 0.0048142000 0.0003596000 0.0017386000 -0.0037382000 -0.0001608000 0.0004151000 0.0005419000 -0.0000464000 0.0000152000 0.0002911000 0.0000342000 0.0001038000 -0.0001325000 0.0008861000 -0.0004156000 Diag of Hessian is 0.3782964000 0.3320135000 0.2556151000 0.8013701000 0.6477493000 0.3803823000 0.2577161000 0.2029116000 0.3797649000 0.2733907000 0.1956280000 0.5345495000 0.6854133000 0.1513281000 0.3983030000 0.5741951000 0.0831185000 0.3208318000 0.7400346000 0.3441334000 0.7925413000 0.7713682000 0.1632529000 0.3575371000 0.3096316000 0.2446505000 0.5268983000 0.3385414000 0.0589557000 0.3108900000 0.5977708000 0.3550008000 0.3953755000 0.2753554000 0.2268371000 0.3721598000 0.2670363000 0.2074364000 0.3755033000 0.2666723000 0.2058624000 0.5515333000 0.7425813000 0.1498973000 0.3861216000 0.4420906000 0.0542891000 0.3746063000 0.2968731000 0.2091222000 0.5500359000 0.3182028000 0.0396527000 0.3943920000 0.2931083000 0.2175132000 0.3705329000 0.3008478000 PES Cartesian grad norm 0.0128090852 projected Cart. grad norm 0.0106438538 ( point ) in bohr,radian 2.0454399637 2.8468781111 1.9071426323 2.3302539755 2.1034102656 2.0439032113 1.8956674645 -0.9191437089 2.0425378145 1.9732692262 -3.0335102504 2.5506148471 2.0235135998 -2.0371137510 2.7487004399 2.1998594472 3.2209395804 2.8974349721 1.8398333752 2.9759437462 2.3323604519 2.0979317915 0.3254176970 2.0564774955 1.9184276576 -1.2990139333 1.8809624796 2.0899433682 0.1548509344 2.8988736025 1.9626138836 0.8171636551 2.0340672891 1.9061078165 -0.9878635908 2.0472557200 1.9437537535 -3.0620441039 2.0462180849 1.9315169369 1.1022692343 2.5399729079 2.0494464209 -2.8221446057 2.7511899718 2.1490886107 3.1045429221 2.0445269568 1.9335042643 2.1013187025 1.8702907061 2.0829358929 0.0342431630 2.0345853155 1.8971168435 0.0100489765 2.0479141541 1.9244985176 ginv I,I is 1.9999998999 1.9999999649 0.8381573134 2.0000000247 0.7681763581 2.0000002172 0.8352309446 1.7320713750 1.9999999406 0.8608835418 1.0681414580 1.9999998700 0.6746736029 1.1159203718 1.9999999779 0.7399891506 0.7410833852 1.9999998774 0.5696964291 0.8277315652 2.0000000959 0.7547686539 1.4526198234 2.0000000813 0.8581627993 1.7185427976 1.9999998251 1.0795424287 2.2240235378 2.0000001463 0.5985592899 1.6470552074 2.0000000455 0.8330024656 1.3304237737 1.9999998751 0.8379742164 0.8593297445 2.0000000037 0.8346692986 1.3251936853 1.9999999371 0.6734091619 0.7180675692 2.0000001647 0.7306810685 0.6899138030 1.9999998796 0.8688497389 1.2500345898 2.0000001158 1.0880782010 2.2699064881 2.0000001908 0.8619166670 1.9527461412 1.2274280008 0.8606518079 gmat I,I is 0.5862997784 0.8645846480 1.7970227362 0.6195616497 1.8927017110 0.8339999109 2.7497579722 2.0851956712 0.8354946477 2.8032579439 1.6231182355 2.0138737688 23.4198370466 3.1620454642 2.5021039110 37.6457261892 11.4290105675 4.1175207413 74.4908703410 30.5853969675 0.9378739789 5.0883756094 3.6194257385 0.9463654705 3.7971829672 3.3351725668 0.9274403823 3.3178721283 2.3988543171 3.0200015815 29.7942742202 23.0753967282 0.9311523271 3.6451176619 3.0405045680 0.9071559132 3.6767745750 3.1161992290 0.8656628889 3.8703788426 3.3592078890 3.4880792497 46.9039452098 19.0664018000 3.0337065867 24.0259930988 15.5952682367 0.8958943806 3.6149396078 3.1991834174 0.9189270151 3.2509473237 2.3761773356 0.8709680864 3.9107267413 3.1491175068 2.6183628623 3.7687415028 ginv*gmat I,I is 1.0000000000 0.9999999999 1.0000000001 1.0000000000 1.0000000000 1.0000000000 0.9999999999 0.9999999999 0.9999999999 1.0000000003 1.0000000000 0.9999999994 0.9999999971 0.9999999997 0.9999999998 1.0000000009 1.0000000001 0.9999999998 1.0000000041 1.0000000003 1.0000000000 1.0000000000 0.9999999999 1.0000000000 1.0000000002 1.0000000002 1.0000000000 0.9999999999 1.0000000002 1.0000000001 1.0000000018 0.9999999996 0.9999999999 0.9999999999 1.0000000001 0.9999999999 1.0000000004 1.0000000001 1.0000000000 1.0000000001 1.0000000002 0.9999999998 0.9999999993 1.0000000002 1.0000000002 1.0000000013 0.9999999996 1.0000000000 1.0000000000 0.9999999996 1.0000000001 1.0000000001 0.9999999999 0.9999999999 1.0000000002 0.9999999997 1.0000000000 0.9999999996 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000001 -0.0000000002 0.0000000001 -0.0000000002 -0.0000000002 -0.0000000003 -0.0000000014 0.0000000003 0.0000000000 0.0000000014 1.0000000001 -0.0000000001 -0.0000000014 -0.0000000004 0.0000000000 0.0000000001 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 -0.0000000001 -0.0000000002 -0.0000000001 0.0000000004 0.0000000006 0.0000000009 0.0000000000 0.0000000003 -0.0000000001 0.0000000000 0.0000000001 -0.0000000001 0.0000000001 0.0000000001 0.0000000002 -0.0000000001 0.0000000009 -0.0000000009 -0.0000000001 -0.0000000007 -0.0000000007 0.0000000000 0.0000000001 -0.0000000002 0.0000000000 -0.0000000001 -0.0000000003 -0.0000000001 -0.0000000001 -0.0000000002 -0.0000000001 -0.0000000002 PES full grad-metric norm 0.00340296661 metric norm of rsel befor normalization 2.09408345 rgeq(I,I) is -0.1175799144 -0.1279046741 0.0185031529 -0.2623242325 -0.0525872083 -0.1254507453 0.1275199278 -0.0497976340 -0.1175174725 -0.0202916725 -0.0167790600 -0.1771329385 0.1547877906 0.0086245428 -0.0883949221 0.0262831402 -0.0010343502 -0.0518665910 -0.0005675337 -0.0400935003 -0.1668582209 -0.0117903286 -0.0404154403 -0.1179536669 -0.0074594888 0.0080962557 -0.1823014614 0.0029115522 0.0054889065 -0.0830584917 -0.0172438506 0.0949546599 -0.1140456890 0.0454896650 -0.0719993008 -0.1068211176 0.0033288441 -0.0723390520 -0.1094457569 -0.0427770474 -0.0029248861 -0.1067471705 0.0133932727 0.0042034403 -0.0952817430 -0.0086565556 -0.0234023917 -0.1239091996 -0.0438804796 0.0123675805 -0.1719336919 0.0079211217 0.0046164148 -0.1246627865 -0.0396787119 -0.1170097094 -0.1030049299 projected rgnorm 7.30378573E-06 tang is -0.0000736507 -0.0009570737 0.0010472580 0.0005405367 0.0034528553 0.0000650487 0.0003436746 -0.0009694152 0.0001169953 -0.0012704861 -0.0005079569 -0.0016124275 0.0032369708 -0.0018328696 -0.0051750535 -0.0151981446 0.0149604784 -0.0033293542 0.0099626914 0.0606664982 -0.0011106565 0.0097224351 -0.1665658119 -0.0010501774 0.0025866507 0.0806628946 -0.0002470489 0.0086922194 -0.0213153970 0.0048384589 -0.0096623183 0.0804060225 0.0007714210 -0.0024357652 -0.0151894324 -0.0010776668 0.0069366212 -0.0202731344 -0.0002029082 -0.0057588966 -0.0148975315 0.0016308694 -0.0097810590 -0.1615764611 -0.0001485858 0.0003965476 -0.0184346147 -0.0001395323 0.0007326238 -0.0012219671 0.0008737920 -0.0009074731 -0.0279502307 0.0000768642 -0.0006367436 -0.0003345853 0.0001433321 0.0003428272 tang*gmat*told is -1.00035274 tcov is -0.0004272921 -0.0021220079 -0.0036983146 -0.0016029898 -0.0068686984 0.0400079954 0.0744129524 -0.1772937931 0.1031399393 -0.1988160030 0.3391473826 -0.1537863125 -0.7254017970 -0.2004263606 -0.0486060083 0.9005434527 0.7672977688 -0.0062868071 -1.8913635072 -0.2777929572 0.0132220037 -0.1984191490 0.9351386628 0.0895407919 -0.1490088666 -0.0194494838 -0.0078078605 0.0140414926 0.3406795074 -0.1818489657 1.4985090043 -1.4673196364 0.0272681867 -0.1003341257 -0.1738204953 0.0708999115 -0.2765622450 0.3361722549 -0.1440531448 0.1152205551 0.1742503471 -0.0653147446 0.4963264196 3.9045490619 0.0572331176 -0.1768859844 -0.3435774629 -0.1521400515 0.1076553479 0.4628919819 -0.0439886215 -0.0017354973 0.7682061404 0.1135568819 -0.1551178399 0.3742789554 0.1992838856 0.0489612155 Convergence (no ERROR) - go to next Pred, LA= 9 Energy at pes(x*) = -4.92634291E+02 ch2 1.08239991 cc3 1.50650259 cch3 109.271224 oc4 1.23311695 occ4 120.516531 hc5 1.08158669 hcc5 108.613745 dih5 -52.6630553 hc6 1.08086416 hcc6 113.059999 dih6 -173.807334 nc7 1.34972687 ncc7 115.938789 dih7 -116.71802 cn8 1.45454922 cnc8 126.042662 dih8 184.546244 cc9 1.53325612 ccn9 105.414687 dih9 170.509017 oc10 1.23423165 occ10 120.202637 dih10 18.6450606 hc11 1.08824071 hcn11 109.917808 dih11 -74.4280159 hn12 0.995362195 hnc12 119.744934 dih12 8.87230499 cc13 1.53401741 ccn13 112.449492 dih13 46.8200286 hc14 1.07638175 hcc14 109.211933 dih14 -56.6004145 hc15 1.08336076 hcc15 111.368886 dih15 -175.442204 hc16 1.08281167 hcc16 110.667769 dih16 63.155375 nc17 1.3440954 ncc17 117.42463 dih17 -161.696975 cn18 1.45586662 cnc18 123.133707 dih18 177.877207 hc19 1.08191676 hcn19 110.781634 dih19 120.396693 hn20 0.989714937 hnc20 119.343436 dih20 1.96198872 hc21 1.07665588 hcn21 108.696788 dih21 0.575763943 hc22 1.08370919 hcn22 110.265643 new step of NewtonTrajectory: Predictor energy before predictor -492.634291 in a.u. absolute in kcal to global Min: 1.8036675 guess point of predictor ch2 1.0824042128 cc3 1.5063909060 cch3 109.2463370221 oc4 1.2332734935 occ4 120.5162702577 hc5 1.0815619031 hcc5 108.6274602318 dih5 -52.6680458944 hc6 1.0808518706 hcc6 113.0752720457 dih6 -173.8460946039 nc7 1.3496652814 ncc7 115.9811758675 dih7 -116.6788764909 cn8 1.4552068460 cnc8 126.0769262810 dih8 184.0947304325 cc9 1.5330320703 ccn9 105.7965101023 dih9 166.1772684644 oc10 1.2342039539 occ10 120.1292328943 dih10 23.3818332866 hc11 1.0878079902 hcn11 109.6982841880 dih11 -78.8590455754 hn12 0.9951868720 hnc12 119.6486680407 dih12 8.2491173468 cc13 1.5340136022 ccn13 112.4815622828 dih13 42.2423284103 hc14 1.0766967251 hcc14 109.2316802793 dih14 -56.6172210104 hc15 1.0833458825 hcc15 111.2728716249 dih15 -175.4490841898 hc16 1.0826069949 hcc16 110.7270324020 dih16 63.1760051325 nc17 1.3439892555 ncc17 117.4307261564 dih17 -157.0390493668 cn18 1.4556976695 cnc18 123.1169498354 dih18 178.0385658636 hc19 1.0819572652 hcn19 110.7710833057 dih19 120.4066133382 hn20 0.9900497842 hnc20 119.3036759243 dih20 1.9598160457 hc21 1.0766832279 hcn21 108.7069828886 dih21 0.5923481727 hc22 1.0836770569 hcn22 110.2870542172 Node 10 ITall 23 30 10 0.000100000012 23 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 10 svd of hessian smallest SVD of hessian is 1.58816458E-05 Product of SVD of hessian is 3.95908308E-38 vector of singular values of hessian 1.3996108368 1.2284710067 0.9975177694 0.8240540225 0.8129655432 0.7356811234 0.6034934380 0.5555248124 0.5446667419 0.5326390918 0.5231318494 0.4974580296 0.4953969074 0.4880741000 0.4648028739 0.4389828756 0.4131034217 0.4096391453 0.4065306304 0.4003471436 0.3946934643 0.3938675677 0.3912721318 0.3816441863 0.3792688130 0.3786009210 0.3679733898 0.3732460715 0.3323307380 0.3469822198 0.3530355653 0.3542930320 0.3546279680 0.3037654990 0.2877591585 0.2756164333 0.2740828228 0.2615510349 0.2651941038 0.2635924814 0.2334705648 0.2120792166 0.2094873177 0.2049892156 0.1873334244 0.1817217924 0.1518626652 0.1396879142 0.1425301080 0.0980467432 0.0946223352 0.0827523564 0.0574975148 0.0272297716 0.0282467655 0.0104284598 0.0000158816 0.0039143611 0.0064997123 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00604359866 Product of SVD of ginv(i,i) is 3.19041285E-14 vector of singular values 2.6620105060 2.1671663028 1.6547144343 0.7957426345 0.3265333659 7.2069936456 5.2457382755 4.6128895902 4.1278333461 3.8364868850 3.7124236134 3.3774359995 3.2353796813 3.0609950369 2.9676416961 2.7945174918 2.7338538364 2.6353109396 2.3620305829 2.0458121203 1.9371982291 1.7200298490 1.6178018506 1.3817258937 1.1521287253 0.9857865204 0.9030884247 0.8664700904 0.7247873147 0.6570650705 0.5994186663 0.5743563654 0.5099220819 0.4660245831 0.4536532754 0.4211314050 0.4117112996 0.3151941708 0.3015042768 0.2662647961 0.2507709965 0.2532916082 0.2540301345 0.2307861496 0.2218540260 0.1935170947 0.1966188897 0.1647846455 0.1777560145 0.1072206831 0.1017208155 0.0801737648 0.0650487743 0.0528299676 0.0373998474 0.0272744202 0.0060435987 0.0148363601 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 10 ITall = 23+ 0 X is 1.0824042128 1.5063909060 109.2463370221 1.2332734935 120.5162702577 1.0815619031 108.6274602318 -52.6680458944 1.0808518706 113.0752720457 -173.8460946039 1.3496652814 115.9811758675 -116.6788764909 1.4552068460 126.0769262810 184.0947304325 1.5330320703 105.7965101023 166.1772684644 1.2342039539 120.1292328943 23.3818332866 1.0878079902 109.6982841880 -78.8590455754 0.9951868720 119.6486680407 8.2491173468 1.5340136022 112.4815622828 42.2423284103 1.0766967251 109.2316802793 -56.6172210104 1.0833458825 111.2728716249 -175.4490841898 1.0826069949 110.7270324020 63.1760051325 1.3439892555 117.4307261564 -157.0390493668 1.4556976695 123.1169498354 178.0385658636 1.0819572652 110.7710833057 120.4066133382 0.9900497842 119.3036759243 1.9598160457 1.0766832279 108.7069828886 0.5923481727 1.0836770569 110.2870542172 IFLAG is 0 told is read 0.0000736507 0.0009570737 -0.0010472580 -0.0005405367 -0.0034528553 -0.0000650487 -0.0003436746 0.0009694152 -0.0001169953 0.0012704861 0.0005079569 0.0016124275 -0.0032369708 0.0018328696 0.0051750535 0.0151981446 -0.0149604784 0.0033293542 -0.0099626914 -0.0606664982 0.0011106565 -0.0097224351 0.1665658119 0.0010501774 -0.0025866507 -0.0806628946 0.0002470489 -0.0086922194 0.0213153970 -0.0048384589 0.0096623183 -0.0804060225 -0.0007714210 0.0024357652 0.0151894324 0.0010776668 -0.0069366212 0.0202731344 0.0002029082 0.0057588966 0.0148975315 -0.0016308694 0.0097810590 0.1615764611 0.0001485858 -0.0003965476 0.0184346147 0.0001395323 -0.0007326238 0.0012219671 -0.0008737920 0.0009074731 0.0279502307 -0.0000768642 0.0006367436 0.0003345853 -0.0001433321 -0.0003428272 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.128367286 energy= -492.632752 gradient is 0.0000148000 0.0000437000 0.0000734000 0.0004423000 0.0053073000 0.0000136000 0.0007199000 0.0002697000 0.0002975000 -0.0007264000 0.0011925000 -0.0014870000 0.0066933000 -0.0045694000 -0.0020771000 -0.0120234000 -0.0035350000 0.0003837000 0.0083023000 -0.0114077000 -0.0000660000 0.0020390000 0.0011525000 -0.0001512000 -0.0003993000 -0.0002711000 0.0000718000 -0.0004897000 0.0034574000 -0.0014894000 -0.0058818000 -0.0040135000 0.0013758000 -0.0022591000 -0.0005977000 -0.0002236000 0.0004235000 -0.0000394000 -0.0004287000 -0.0004539000 -0.0002521000 0.0005403000 -0.0050788000 0.0047173000 0.0003659000 0.0018670000 -0.0037909000 -0.0001693000 0.0003409000 0.0005350000 0.0008633000 -0.0006602000 -0.0001382000 0.0000276000 0.0001144000 -0.0001078000 0.0008617000 -0.0002854000 Diag of Hessian is 0.3783071000 0.3320356000 0.2556873000 0.7993832000 0.6684303000 0.3804699000 0.2577212000 0.2028456000 0.3797867000 0.2734167000 0.1954639000 0.5367164000 0.7061213000 0.1508565000 0.4008034000 0.6371483000 0.0799008000 0.3202983000 0.7151497000 0.3586104000 0.7933669000 0.7504919000 0.1641507000 0.3581365000 0.3098227000 0.2452997000 0.5281184000 0.3358077000 0.0583229000 0.3106745000 0.6467712000 0.3709864000 0.3950569000 0.2799718000 0.2284201000 0.3718232000 0.2663516000 0.2106633000 0.3759819000 0.2660409000 0.2053503000 0.5512606000 0.7659195000 0.1480204000 0.3863891000 0.4414014000 0.0546584000 0.3744827000 0.2968956000 0.2091286000 0.5493305000 0.3205480000 0.0408352000 0.3943061000 0.2930944000 0.2175572000 0.3706052000 0.3005949000 PES Cartesian grad norm 0.0246412127 projected Cart. grad norm 0.0229807549 ( point ) in bohr,radian 2.0454481016 2.8466670607 1.9067082768 2.3305498041 2.1034057182 2.0438563665 1.8959068391 -0.9192308114 2.0425145992 1.9735357998 -3.0341867426 2.5504984691 2.0242533892 -2.0364305623 2.7499431778 2.2004574744 3.2130591816 2.8970115793 1.8464974384 2.9003404767 2.3323081199 2.0966506419 0.4080899760 2.0556597639 1.9145962429 -1.3763499903 1.8806311672 2.0882632029 0.1439742581 2.8988664063 1.9631736096 0.7372677145 2.0346625099 1.9064524684 -0.9881569200 2.0472276000 1.9420779780 -3.0621641887 2.0458313044 1.9325512864 1.1026292978 2.5397723316 2.0495528144 -2.7408484657 2.7508707001 2.1487961396 3.1073591698 2.0446034928 1.9333201197 2.1014918439 1.8709234754 2.0822419546 0.0342052427 2.0346370039 1.8972947713 0.0103384259 2.0478534291 1.9248722184 ginv I,I is 1.9999999542 2.0000001088 0.8380571313 1.9999999882 0.7681100610 1.9999999755 0.8353782454 1.7323171371 1.9999998220 0.8610269078 1.0680872863 1.9999999786 0.6749358257 1.1164769269 1.9999998881 0.7398476255 0.7409439773 2.0000000879 0.5711177523 0.8330965018 2.0000000327 0.7545520651 1.4486011408 1.9999998766 0.8570180923 1.6744888759 1.9999999714 1.0792067999 2.2219912101 1.9999999376 0.5984079905 1.6771575558 1.9999999428 0.8327988692 1.3307523901 2.0000000735 0.8374644103 0.8582828971 2.0000000939 0.8352000352 1.3270253104 2.0000000013 0.6735816220 0.7263589648 2.0000001124 0.7307517535 0.6898444067 2.0000001848 0.8688237289 1.2495496929 1.9999999839 1.0874324064 2.2676106845 2.0000001805 0.8620240776 1.9525296557 1.1801766635 0.8617037916 gmat I,I is 0.5862502950 0.8645342052 1.7973493228 0.6195672872 1.8928826437 0.8312727068 2.7427896749 2.0987425970 0.8360039785 2.8004388384 1.6321093889 1.9963005794 23.2259092725 3.1559582248 2.4935329910 37.1226440021 11.4999541474 4.1446199303 73.2867751663 30.9425944210 0.9381687887 5.0838716154 3.6373885874 0.9478382231 3.7958186666 3.3362993088 0.9274762802 3.3110249012 2.4043620302 3.0008675006 29.7033384463 23.4101060492 0.9314973234 3.6416630459 3.0439150259 0.9068827056 3.6693373600 3.1277866935 0.8669152655 3.8721949409 3.3576701998 3.4676722274 46.6573299158 19.2239573832 3.0655586176 23.7346730067 15.8378520894 0.9000190127 3.6355664802 3.2202372848 0.9196912126 3.2561226831 2.3887964868 0.8714648015 3.9094622763 3.1922475665 2.9606792669 3.7522903612 ginv*gmat I,I is 1.0000000001 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.9999999998 1.0000000001 0.9999999999 1.0000000002 1.0000000000 1.0000000005 1.0000000007 1.0000000000 1.0000000000 1.0000000016 0.9999999992 0.9999999998 0.9999999963 0.9999999995 1.0000000001 1.0000000005 0.9999999997 1.0000000001 1.0000000002 1.0000000001 1.0000000001 1.0000000000 0.9999999999 1.0000000003 1.0000000003 1.0000000005 0.9999999999 0.9999999998 1.0000000001 1.0000000001 1.0000000001 1.0000000001 1.0000000002 0.9999999998 1.0000000000 1.0000000001 0.9999999953 0.9999999993 0.9999999995 0.9999999983 1.0000000003 0.9999999999 1.0000000003 1.0000000002 1.0000000000 1.0000000001 0.9999999998 1.0000000000 1.0000000003 0.9999999998 1.0000000001 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000003 0.0000000005 -0.0000000003 0.0000000006 -0.0000000004 0.0000000010 0.0000000040 -0.0000000005 0.0000000005 -0.0000000052 0.9999999992 -0.0000000001 0.0000000085 -0.0000000022 0.0000000001 0.0000000002 -0.0000000002 -0.0000000001 -0.0000000002 0.0000000000 0.0000000003 -0.0000000001 0.0000000001 -0.0000000006 0.0000000006 0.0000000022 -0.0000000001 -0.0000000002 0.0000000001 0.0000000000 -0.0000000004 -0.0000000004 0.0000000001 -0.0000000005 0.0000000002 0.0000000007 -0.0000000059 -0.0000000003 -0.0000000001 0.0000000036 0.0000000010 0.0000000002 -0.0000000005 0.0000000003 0.0000000001 -0.0000000003 0.0000000000 -0.0000000002 0.0000000003 0.0000000002 0.0000000002 -0.0000000002 PES full grad-metric norm 0.00827871454 metric norm of rsel befor normalization 2.09737031 rgeq(I,I) is -0.1174356053 -0.1278543252 0.0184365087 -0.2600936738 -0.0520691782 -0.1254551813 0.1275073447 -0.0496763965 -0.1175433688 -0.0203589061 -0.0167858514 -0.1784123847 0.1586980541 0.0079285980 -0.0878404355 0.0304525123 -0.0033599509 -0.0543767102 -0.0003180660 -0.0496126458 -0.1673537716 -0.0150409963 -0.0384901913 -0.1184933159 -0.0073755788 0.0082782715 -0.1815484256 0.0032403659 0.0051296724 -0.0823542336 -0.0164595867 0.0998982842 -0.1133988977 0.0466126949 -0.0712766207 -0.1067214024 0.0033513128 -0.0725791569 -0.1093322399 -0.0425115329 -0.0031917491 -0.1063892520 0.0169658136 0.0047323907 -0.0953451773 -0.0082646929 -0.0236606543 -0.1238442530 -0.0439393524 0.0121928699 -0.1714658259 0.0076856427 0.0044424578 -0.1246289014 -0.0396726444 -0.1175784773 -0.1049955230 rgrad is -0.0021377874 -0.0007888838 -0.0007339979 0.0039165099 0.0004000755 -0.0000854821 -0.0025195747 0.0007733582 -0.0014583602 -0.0004853836 -0.0044414385 0.0011644874 0.0009967416 -0.0013294197 0.0008156548 -0.0013758470 -0.0002028979 0.0015657557 0.0007624686 0.0002972279 -0.0008323582 0.0011143946 -0.0009481271 0.0009287440 0.0011048484 0.0009847942 0.0003532876 -0.0019172877 0.0018527879 -0.0008560076 0.0009313412 0.0021479180 -0.0007433113 -0.0005635154 0.0005579999 0.0002660621 0.0009010167 -0.0012834581 0.0008042838 0.0000404081 -0.0009000860 0.0010043134 0.0007765518 0.0001513193 0.0001353587 0.0003823799 0.0000871462 0.0000543215 -0.0002315872 0.0010086222 -0.0000854049 -0.0000883970 0.0000639744 -0.0001054755 -0.0000583524 -0.0001920856 0.0000762000 projected rgnorm 0.00935795989 tang is -0.0001334038 -0.0010518156 0.0023969075 0.0007471200 0.0033694095 0.0001524672 -0.0004937312 -0.0005971497 0.0002088012 -0.0018766222 0.0015154736 -0.0014666104 0.0041791097 -0.0049607286 -0.0053254521 -0.0178414406 0.0341835411 -0.0028420363 0.0103721028 0.0659859233 -0.0011832779 0.0111087633 -0.1667786882 -0.0006118225 0.0047915224 0.0880788226 -0.0001233544 0.0096549224 0.0007095060 0.0054750204 -0.0131775300 0.0878043539 0.0007278326 -0.0044236307 -0.0025310689 -0.0011939179 0.0095235397 -0.0045135260 -0.0002858242 -0.0063848180 -0.0005550272 0.0018323750 -0.0106387169 -0.1620074736 -0.0000341359 0.0008281240 -0.0230773142 -0.0002190182 0.0012131086 -0.0006948409 0.0006618235 -0.0009394496 -0.0232907642 0.0000737250 -0.0003001842 -0.0003986262 0.0005396739 -0.0004445444 tang*gmat*told is -1.00116285 tcov is -0.0008509481 -0.0028922739 -0.0060161193 -0.0018675650 -0.0076578297 0.0230587564 0.1269655257 -0.1260728246 0.1078980114 -0.2260361055 0.3322195262 -0.1658698579 -0.8108326503 -0.1984756262 -0.0447000378 1.0447233630 0.5975450028 -0.0261180074 -2.1204164627 -0.0733419381 0.0118969209 -0.2165118321 0.9011663964 0.0824971639 -0.1650981413 -0.0149457221 -0.0105901652 0.0187224772 0.3129445030 -0.1412756376 1.7185170078 -1.6899125207 0.0339366284 -0.0790826659 -0.2507463148 0.0850371442 -0.2973384516 0.3093528415 -0.1536771837 0.1729983107 0.1385913027 -0.0810769652 0.5410102100 3.8641092033 0.0517316483 -0.2217064268 -0.2896275856 -0.1520793620 0.0871655428 0.4471475787 -0.0438224942 -0.0049527397 0.7591016620 0.1163776429 -0.1693489791 0.3863676841 0.2121876932 0.0669205711 delta von pred-step 0.0986718234 step-norm of corrector 0.263442068 dstep is -0.0000338517 0.0007677517 -0.0000881715 -0.0007127357 -0.0010259983 0.0000092662 -0.0003008566 0.0002731658 0.0000263613 0.0003266920 0.0003240540 0.0005205104 -0.0030224512 0.0000529536 0.0015591251 0.0082278262 -0.0013098608 0.0016352938 -0.0137618199 0.0381942488 0.0007788040 -0.0050818756 0.0171532091 0.0012693591 0.0021926666 0.0283370982 0.0002567131 -0.0032223881 0.0204402014 -0.0029967225 0.0058152144 0.0312524407 -0.0009522491 0.0013953850 0.0050433939 0.0008060612 -0.0031927818 0.0069818147 0.0005871475 0.0024185963 0.0040213608 -0.0011171015 0.0060351806 0.0177456615 0.0003195730 -0.0005016684 0.0052145693 -0.0000486705 -0.0002806382 0.0000467313 -0.0010441848 0.0010512295 0.0121723170 -0.0000763848 -0.0001811463 -0.0001563495 0.0001502625 -0.0005266132 dNewtonStep norm whould be: 6.33344738 +++++++++++++++++++++++++++++++++++++++ Step LA = 10 svd of hessian smallest SVD of hessian is 9.14984309E-06 Product of SVD of hessian is 3.49290588E-38 vector of singular values of hessian 1.3024734345 1.2099932558 0.9981306282 0.8241842834 0.8152886549 0.7235785639 0.6047071561 0.5550852838 0.5457678874 0.5349076373 0.5227986183 0.4991620979 0.4953435443 0.4882305239 0.4653847845 0.4385623433 0.4131163615 0.4090811889 0.4064766184 0.4016396637 0.3947525690 0.3939317008 0.3913973449 0.3676583690 0.3816854944 0.3728677528 0.3790422470 0.3779639788 0.3305243107 0.3470984552 0.3531689807 0.3543261263 0.3547203913 0.3059406235 0.2871106063 0.2752531418 0.2732367115 0.2651639763 0.2619382824 0.2633072379 0.2321548864 0.2117055667 0.2100301894 0.2046528433 0.1877105812 0.1818071837 0.1505672542 0.1397595656 0.1428414811 0.0983958748 0.0979417820 0.0828731353 0.0577631250 0.0273007845 0.0280844703 0.0104505921 0.0063735267 0.0000091498 0.0009841230 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00600518138 Product of SVD of ginv(i,i) is 3.08116216E-14 vector of singular values 2.6612623417 2.1671598757 1.6554693176 0.7954815360 0.3264512065 7.2441459920 5.2601772291 4.6337228420 4.1129330767 3.8366485060 3.7096233544 3.3774185613 3.2343647656 3.0644713434 2.9645552737 2.7910505635 2.7362192201 2.6377627286 2.3645507900 2.0489037010 1.9327274351 1.7194890153 1.6181194502 1.3805245969 1.1520030450 0.9838278416 0.9019291315 0.8672448151 0.7241414240 0.6572926340 0.6004433850 0.5721381651 0.5106337995 0.4665247226 0.4529187118 0.4205827211 0.4111207151 0.3140870090 0.3018663851 0.2658797414 0.2544672954 0.2532521481 0.2508941844 0.2298560811 0.2165196810 0.1931164876 0.1963794872 0.1661861231 0.1770956345 0.1067444371 0.1018080793 0.0800640246 0.0645490446 0.0380036682 0.0274238957 0.0060051814 0.0147313122 0.0527394575 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 10 ITall = 23+ 1 X is 1.0823862993 1.5067971826 109.2412851666 1.2328963301 120.4574848845 1.0815668065 108.6102224182 -52.6523946479 1.0808658204 113.0939901192 -173.8275276786 1.3499407235 115.8080021727 -116.6758424728 1.4560318992 126.5483459940 184.0196809390 1.5338974303 105.0080159012 168.3656377220 1.2346160791 119.8380628696 24.3646397706 1.0884797059 109.8239147294 -77.2354494444 0.9953227187 119.4640388051 9.4202546206 1.5324278054 112.8147495240 44.0329613600 1.0761928167 109.3116299499 -56.3282558283 1.0837724316 111.0899387049 -175.0490556762 1.0829176999 110.8656077651 63.4064121348 1.3433981110 117.7765165360 -156.0222978559 1.4558667802 123.0882063522 178.3373386756 1.0819315099 110.7550039214 120.4092908466 0.9894972255 119.3639069395 2.6572384394 1.0766428068 108.6966039695 0.5833900059 1.0837565724 110.2568815025 told is read 0.0001334038 0.0010518156 -0.0023969075 -0.0007471200 -0.0033694095 -0.0001524672 0.0004937312 0.0005971497 -0.0002088012 0.0018766222 -0.0015154736 0.0014666104 -0.0041791097 0.0049607286 0.0053254521 0.0178414406 -0.0341835411 0.0028420363 -0.0103721028 -0.0659859233 0.0011832779 -0.0111087633 0.1667786882 0.0006118225 -0.0047915224 -0.0880788226 0.0001233544 -0.0096549224 -0.0007095060 -0.0054750204 0.0131775300 -0.0878043539 -0.0007278326 0.0044236307 0.0025310689 0.0011939179 -0.0095235397 0.0045135260 0.0002858242 0.0063848180 0.0005550272 -0.0018323750 0.0106387169 0.1620074736 0.0000341359 -0.0008281240 0.0230773142 0.0002190182 -0.0012131086 0.0006948409 -0.0006618235 0.0009394496 0.0232907642 -0.0000737250 0.0003001842 0.0003986262 -0.0005396739 0.0004445444 Cartesian Rs * told = -0.140028673 energy= -492.633277 gradient is -0.0000165000 0.0000076000 -0.0000001000 -0.0000568000 0.0004103000 0.0000080000 0.0006855000 0.0002839000 0.0003405000 -0.0006961000 0.0011946000 0.0000118000 0.0014154000 -0.0026702000 -0.0005253000 -0.0021676000 -0.0014213000 0.0002787000 -0.0011186000 -0.0076079000 0.0000508000 -0.0000711000 0.0007262000 0.0002731000 0.0003631000 -0.0004311000 0.0001157000 0.0001509000 0.0033813000 -0.0009440000 -0.0021275000 -0.0040509000 0.0002012000 -0.0009461000 -0.0004365000 -0.0000993000 -0.0000886000 0.0002852000 -0.0002633000 -0.0003077000 -0.0006869000 0.0005455000 -0.0018273000 0.0045822000 0.0003014000 0.0017118000 -0.0036097000 -0.0001530000 0.0003465000 0.0004917000 -0.0000564000 -0.0000370000 0.0002577000 0.0000393000 0.0000555000 -0.0000972000 0.0009334000 -0.0004334000 Diag of Hessian is 0.3783276000 0.3316457000 0.2556563000 0.8019377000 0.6518995000 0.3804388000 0.2576785000 0.2028975000 0.3797542000 0.2735187000 0.1955521000 0.5343420000 0.6912192000 0.1494119000 0.3968971000 0.5882850000 0.0810798000 0.3202374000 0.7392107000 0.3579066000 0.7907818000 0.7655443000 0.1665868000 0.3567761000 0.3098146000 0.2467262000 0.5270104000 0.3403565000 0.0595522000 0.3124154000 0.5987327000 0.3621050000 0.3959286000 0.2760018000 0.2257515000 0.3709953000 0.2661690000 0.2116219000 0.3752675000 0.2661374000 0.2058930000 0.5532095000 0.7519831000 0.1471521000 0.3861522000 0.4428522000 0.0551893000 0.3745814000 0.2968604000 0.2091713000 0.5510928000 0.3185432000 0.0401939000 0.3944290000 0.2931327000 0.2176263000 0.3704678000 0.3007628000 PES Cartesian grad norm 0.0125054169 projected Cart. grad norm 0.0104368964 ( point ) in bohr,radian 2.0454142500 2.8474348125 1.9066201053 2.3298370683 2.1023797199 2.0438656326 1.8956059825 -0.9189576457 2.0425409605 1.9738624918 -3.0338626886 2.5510189794 2.0212309381 -2.0363776087 2.7515023028 2.2086853005 3.2117493209 2.8986468731 1.8327356185 2.9385347255 2.3330869239 2.0915687663 0.4252431851 2.0569291229 1.9167889095 -1.3480128921 1.8808878803 2.0850408149 0.1644144595 2.8958696838 1.9689888240 0.7685201551 2.0337102608 1.9078478533 -0.9831135261 2.0480336612 1.9388851962 -3.0551823741 2.0464184519 1.9349698827 1.1066506586 2.5386552301 2.0555879951 -2.7231028041 2.7511902731 2.1482944712 3.1125737391 2.0445548224 1.9330394815 2.1015385753 1.8698792905 2.0832931841 0.0463775598 2.0345606191 1.8971136250 0.0101820764 2.0480036916 1.9243456052 ginv I,I is 2.0000001476 2.0000001029 0.8378825897 2.0000000673 0.7679413702 2.0000002519 0.8351125608 1.7300211430 1.9999999169 0.8609468282 1.0678211433 2.0000001872 0.6738715757 1.1138052658 1.9999998406 0.7411822634 0.7482056076 2.0000001339 0.5671450401 0.8435334919 2.0000000754 0.7526026479 1.4176563387 2.0000001201 0.8567226460 1.7091223499 1.9999999296 1.0776884766 2.2029606599 2.0000001290 0.5999931151 1.6970990166 2.0000000956 0.8343593268 1.3418159697 1.9999997805 0.8366560721 0.8570866304 1.9999999008 0.8362710758 1.3356794978 2.0000000580 0.6750237775 0.7325171695 1.9999997407 0.7308936197 0.6899052886 1.9999998745 0.8686803441 1.2491593542 2.0000001655 1.0889354331 2.2860340644 2.0000001966 0.8619286870 1.9513517424 1.1675673405 0.8605229544 gmat I,I is 0.5862154927 0.8645186271 1.7977319578 0.6194006174 1.8937316882 0.8319673754 2.7443740834 2.0951366921 0.8364180601 2.8019953776 1.6282089778 2.0158712701 23.3681396498 3.1600011977 2.5002843827 37.3053677460 11.4732430915 4.1549360465 73.9190344030 31.2387654486 0.9383050555 5.0920878658 3.6776412330 0.9474710507 3.7970980149 3.3418008967 0.9276568754 3.3147183818 2.4194425560 2.9954360372 29.4089913950 23.3939845778 0.9313393775 3.6411353038 3.0338263858 0.9057110677 3.6659989153 3.1401723666 0.8663822934 3.8771121143 3.3513175133 3.4773585134 46.7081303764 19.0593465433 3.0607282433 23.8649975321 15.8757534164 0.9018280541 3.6386447284 3.2343161221 0.9204472412 3.2527713423 2.3868650554 0.8726850908 3.9118938888 3.2141943495 3.0736730685 3.7704626146 ginv*gmat I,I is 1.0000000001 0.9999999999 1.0000000001 1.0000000001 1.0000000001 0.9999999998 0.9999999999 1.0000000002 1.0000000001 1.0000000000 1.0000000001 1.0000000000 0.9999999992 0.9999999998 1.0000000000 1.0000000023 0.9999999997 1.0000000001 1.0000000042 1.0000000000 1.0000000001 1.0000000001 0.9999999998 1.0000000001 1.0000000001 1.0000000000 1.0000000000 1.0000000001 1.0000000000 1.0000000001 0.9999999993 1.0000000012 1.0000000001 0.9999999998 0.9999999999 1.0000000001 1.0000000000 1.0000000000 1.0000000000 1.0000000002 1.0000000000 1.0000000001 1.0000000038 0.9999999999 0.9999999999 1.0000000027 1.0000000007 1.0000000000 1.0000000002 1.0000000001 1.0000000001 1.0000000002 1.0000000000 1.0000000000 0.9999999998 1.0000000001 1.0000000003 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000002 0.0000000005 -0.0000000001 0.0000000003 -0.0000000008 0.9999999997 -0.0000000001 0.0000000027 0.0000000000 0.0000000001 0.0000000002 0.0000000000 -0.0000000001 -0.0000000001 0.0000000000 0.0000000001 -0.0000000002 -0.0000000001 -0.0000000002 0.0000000017 -0.0000000002 -0.0000000001 0.0000000001 -0.0000000003 0.0000000001 -0.0000000004 -0.0000000002 -0.0000000001 0.0000000000 0.0000000000 0.0000000001 -0.0000000018 0.0000000011 -0.0000000001 0.0000000009 0.0000000010 0.0000000000 -0.0000000003 0.0000000002 -0.0000000001 -0.0000000001 0.0000000004 -0.0000000001 0.0000000000 0.0000000003 0.0000000000 0.0000000001 PES full grad-metric norm 0.00335510796 metric norm of rsel befor normalization 2.08248623 rgeq(I,I) is -0.1174066141 -0.1277610644 0.0185437017 -0.2611201368 -0.0532184859 -0.1254340443 0.1271919562 -0.0497492534 -0.1175417689 -0.0201974295 -0.0168264658 -0.1771537998 0.1558940132 0.0082938513 -0.0871314584 0.0238178803 -0.0017066413 -0.0531665297 -0.0006532821 -0.0504199247 -0.1670259352 -0.0141614311 -0.0381676804 -0.1179598094 -0.0074460214 0.0084044201 -0.1823703670 0.0036414716 0.0064042311 -0.0833349604 -0.0162697816 0.0977181376 -0.1142199343 0.0465235682 -0.0712533582 -0.1063512900 0.0033028009 -0.0730457727 -0.1090974088 -0.0431277384 -0.0032486768 -0.1066698201 0.0173586233 0.0046590526 -0.0952924353 -0.0082504461 -0.0236531836 -0.1238894582 -0.0439593909 0.0125335762 -0.1722449878 0.0080475444 0.0048002976 -0.1246115373 -0.0398260315 -0.1183127438 -0.1020971245 projected rgnorm 0.000646815741 tang is -0.0000836816 -0.0010335446 0.0011989933 0.0007447730 0.0035446412 0.0000759715 0.0003802727 -0.0010050305 0.0001334169 -0.0015264438 -0.0004110662 -0.0018505491 0.0033156151 -0.0020680836 -0.0056113989 -0.0161650924 0.0128642230 -0.0024296889 0.0098422308 0.0783406092 -0.0010225370 0.0104543957 -0.1582224929 -0.0004754985 0.0032448821 0.0972567337 -0.0001412674 0.0088169123 -0.0104207003 0.0048186867 -0.0111844400 0.0961757812 0.0008377654 -0.0040634520 0.0055558568 -0.0008479614 0.0084744847 0.0053268272 -0.0003841377 -0.0049380976 0.0082095343 0.0015174606 -0.0095329733 -0.1575786478 -0.0000976201 0.0002967425 -0.0106179800 -0.0001268626 0.0006032927 -0.0008253681 0.0004716943 -0.0004118414 -0.0168182332 0.0000184787 -0.0003098517 -0.0002646946 0.0001963502 0.0000642968 tang*gmat*told is -0.990906675 tcov is -0.0004745635 -0.0022644700 -0.0040132424 -0.0017673415 -0.0071834283 0.0380606716 0.0944034563 -0.1827173023 0.1165208030 -0.2250531632 0.3720627545 -0.1735019770 -0.7945447514 -0.2430913284 -0.0701500117 1.0142228319 0.7884518247 -0.0495228654 -2.0280602920 -0.4936005093 0.0138557783 -0.2209438159 0.9409347103 0.0989986761 -0.1362529721 0.0058511389 -0.0070247603 0.0244466565 0.3890397656 -0.1709166851 1.4840180534 -1.4731188866 0.0269745998 -0.0794939395 -0.2416724617 0.0735632368 -0.2682978642 0.2427837768 -0.1428338635 0.1022548905 0.0975560176 -0.0657965004 0.3251752237 3.8637408812 0.0428895004 -0.0954023710 -0.5569053003 -0.1533932617 0.1068896771 0.4471482345 -0.0425722199 -0.0224307087 0.7151319198 0.1106985516 -0.1660544671 0.3523053636 0.2634608655 0.0003671491 delta von pred-step 0.00528816553 step-norm of corrector 0.0159661593 dstep is 0.0000484902 0.0000127390 -0.0001376066 -0.0000077928 -0.0005691312 -0.0000350027 0.0001028091 0.0003483726 -0.0000653814 0.0000744277 0.0002546152 0.0004743285 0.0000405195 0.0007153410 0.0003874511 0.0002818894 -0.0014616322 0.0003243666 0.0008339856 0.0003575844 -0.0000528909 0.0002331377 0.0017543355 -0.0000031915 -0.0002024229 0.0003193945 0.0000805986 -0.0006796030 0.0013039452 0.0000667908 0.0000073998 0.0002622594 -0.0001014021 0.0002288594 0.0002139793 -0.0000921761 0.0000720744 -0.0000431215 0.0000243223 -0.0001351842 -0.0000716609 0.0001683341 -0.0002896083 0.0017515120 0.0000182149 0.0004947138 0.0009241384 0.0000728801 -0.0002281019 0.0003312795 -0.0000217655 -0.0000693721 0.0005320044 -0.0000225867 0.0002508807 0.0003920248 0.0001767199 0.0000191076 dNewtonStep norm whould be: 25.5641109 +++++++++++++++++++++++++++++++++++++++ Step LA = 10 svd of hessian smallest SVD of hessian is 1.03908482E-05 Product of SVD of hessian is 3.96488546E-38 vector of singular values of hessian 1.3028303551 1.2079306654 0.9974893718 0.8240850524 0.8150308942 0.7222162312 0.6043498317 0.5547939593 0.5456955993 0.5346607061 0.5225660104 0.4990557606 0.4952880386 0.4879881237 0.4652303427 0.4384121661 0.4130915095 0.4090712425 0.4064781708 0.4017036803 0.3947161167 0.3939034706 0.3913145563 0.3676919055 0.3816006547 0.3728244756 0.3790453970 0.3778802584 0.3304828463 0.3470862519 0.3531078956 0.3543064346 0.3545990790 0.3059386106 0.2870517787 0.2752070354 0.2731862491 0.2651663552 0.2632849823 0.2619318283 0.2321250848 0.2116554410 0.2099895060 0.2045726395 0.1877134925 0.1818502408 0.1505376833 0.1397691260 0.1427971539 0.0983376942 0.0979036414 0.0828684605 0.0578813255 0.0273070063 0.0280769284 0.0104448254 0.0064406511 0.0000103908 0.0008895036 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00600668297 Product of SVD of ginv(i,i) is 3.07003619E-14 vector of singular values 2.6608002025 2.1671968314 1.6559083998 0.7952980844 0.3264004427 7.2432649986 5.2610396574 4.6326279679 4.1134157946 3.8362617729 3.7098424064 3.3776337469 3.2340496100 3.0646066482 2.9644303399 2.7908737853 2.7358614321 2.6371590492 2.3648342596 2.0489748253 1.9324089829 1.7193226685 1.6174099709 1.3810360147 1.1519185564 0.9840393673 0.9018950048 0.8672387221 0.7240633520 0.6572108514 0.6004869891 0.5720791329 0.5106728111 0.4665038110 0.4528996112 0.4205773432 0.4111088815 0.3139552787 0.3018656235 0.2658540821 0.2544927769 0.2532618404 0.2508596775 0.2298552517 0.2162784037 0.1931411591 0.1963292322 0.1661515381 0.1770608495 0.1067745673 0.1018186181 0.0800438678 0.0645485192 0.0379560916 0.0274350345 0.0060066830 0.0147284237 0.0527638499 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 10 ITall = 23+ 2 X is 1.0824119592 1.5068039238 109.2334008900 1.2328922063 120.4248760709 1.0815482839 108.6161129434 -52.6324343709 1.0808312221 113.0982545119 -173.8129393006 1.3501917273 115.8103237664 -116.6348564500 1.4562369294 126.5644970685 183.9359355814 1.5340690777 105.0557997538 168.3861257962 1.2345880904 119.8514206762 24.4651557916 1.0884780170 109.8123167523 -77.2171494900 0.9953653696 119.4251004233 9.4949651799 1.5324631495 112.8151735037 44.0479877173 1.0761391570 109.3247426291 -56.3159957193 1.0837236541 111.0940682665 -175.0515263537 1.0829305707 110.8578622833 63.4023062693 1.3434871896 117.7599232013 -155.9219436117 1.4558764191 123.1165513658 178.3902879068 1.0819700764 110.7419346440 120.4282717644 0.9894857077 119.3599322087 2.6877200444 1.0766308544 108.7109783761 0.6058513699 1.0838500885 110.2579762875 told is read 0.0000836816 0.0010335446 -0.0011989933 -0.0007447730 -0.0035446412 -0.0000759715 -0.0003802727 0.0010050305 -0.0001334169 0.0015264438 0.0004110662 0.0018505491 -0.0033156151 0.0020680836 0.0056113989 0.0161650924 -0.0128642230 0.0024296889 -0.0098422308 -0.0783406092 0.0010225370 -0.0104543957 0.1582224929 0.0004754985 -0.0032448821 -0.0972567337 0.0001412674 -0.0088169123 0.0104207003 -0.0048186867 0.0111844400 -0.0961757812 -0.0008377654 0.0040634520 -0.0055558568 0.0008479614 -0.0084744847 -0.0053268272 0.0003841377 0.0049380976 -0.0082095343 -0.0015174606 0.0095329733 0.1575786478 0.0000976201 -0.0002967425 0.0106179800 0.0001268626 -0.0006032927 0.0008253681 -0.0004716943 0.0004118414 0.0168182332 -0.0000184787 0.0003098517 0.0002646946 -0.0001963502 -0.0000642968 Cartesian Rs * told = -0.157214917 energy= -492.633269 gradient is -0.0000003000 -0.0000009000 0.0000003000 -0.0000003000 0.0000034000 -0.0000038000 0.0007284000 0.0003184000 0.0003158000 -0.0007211000 0.0012205000 0.0002840000 0.0012110000 -0.0025372000 -0.0002540000 -0.0020227000 -0.0014707000 0.0004401000 -0.0003390000 -0.0077660000 0.0000691000 0.0001203000 0.0006979000 0.0002683000 0.0003482000 -0.0004583000 0.0001508000 0.0000165000 0.0034809000 -0.0009096000 -0.0017921000 -0.0038212000 0.0001425000 -0.0008929000 -0.0004056000 -0.0001138000 -0.0000916000 0.0002308000 -0.0002580000 -0.0003088000 -0.0007158000 0.0006380000 -0.0020250000 0.0046361000 0.0003345000 0.0019398000 -0.0035713000 -0.0001334000 0.0003264000 0.0005016000 -0.0000455000 -0.0000246000 0.0002661000 0.0000272000 0.0000882000 -0.0000529000 0.0010009000 -0.0004357000 Diag of Hessian is 0.3782695000 0.3316456000 0.2557076000 0.8019139000 0.6517215000 0.3804807000 0.2576638000 0.2028884000 0.3798301000 0.2734554000 0.1954903000 0.5334973000 0.6905663000 0.1493580000 0.3962757000 0.5870518000 0.0808408000 0.3198184000 0.7373036000 0.3586364000 0.7909378000 0.7637545000 0.1664912000 0.3567749000 0.3098653000 0.2467672000 0.5269194000 0.3401827000 0.0595556000 0.3123561000 0.5986208000 0.3623610000 0.3960441000 0.2758676000 0.2256048000 0.3711034000 0.2661101000 0.2116659000 0.3752410000 0.2661763000 0.2059863000 0.5528532000 0.7531522000 0.1473282000 0.3861024000 0.4423728000 0.0552981000 0.3744899000 0.2969476000 0.2092749000 0.5511479000 0.3186813000 0.0401899000 0.3944587000 0.2929924000 0.2175293000 0.3702642000 0.3008793000 PES Cartesian grad norm 0.0124646378 projected Cart. grad norm 0.0104090363 ( point ) in bohr,radian 2.0454627402 2.8474475515 1.9064824987 2.3298292755 2.1018105887 2.0438306300 1.8957087916 -0.9186092731 2.0424755792 1.9739369195 -3.0336080734 2.5514933079 2.0212714575 -2.0356622676 2.7518897539 2.2089671900 3.2102876886 2.8989712398 1.8335696040 2.9388923098 2.3330340329 2.0918019040 0.4269975206 2.0569259314 1.9165864866 -1.3476934976 1.8809684789 2.0843612119 0.1657184048 2.8959364745 1.9689962238 0.7687824145 2.0336088586 1.9080767128 -0.9828995468 2.0479414850 1.9389572707 -3.0552254955 2.0464427742 1.9348346986 1.1065789978 2.5388235643 2.0552983868 -2.7213512921 2.7512084879 2.1487891850 3.1134978776 2.0446277025 1.9328113796 2.1018698548 1.8698575250 2.0832238120 0.0469095641 2.0345380323 1.8973645057 0.0105741012 2.0481804115 1.9243647128 ginv I,I is 2.0000002665 2.0000001395 0.8378098955 2.0000000815 0.7677935778 1.9999999759 0.8351617196 1.7291537169 2.0000000348 0.8610024806 1.0675062397 1.9999997780 0.6737423607 1.1137850754 1.9999999494 0.7410026098 0.7482836629 2.0000000953 0.5672029329 0.8434101191 2.0000001926 0.7526127244 1.4187449769 2.0000000356 0.8565657471 1.7093167646 2.0000001743 1.0772322154 2.2005250779 1.9999998382 0.5998934860 1.6973335074 2.0000000718 0.8344730753 1.3421280761 2.0000000904 0.8367133280 0.8570828463 1.9999999339 0.8362018499 1.3353862812 1.9999999982 0.6748372620 0.7323788030 2.0000001731 0.7309562341 0.6901106539 1.9999999350 0.8685615193 1.2493591421 2.0000000215 1.0888709551 2.2849322823 2.0000001467 0.8620212804 1.9530178577 1.1670277400 0.8603946847 gmat I,I is 0.5861945422 0.8644629072 1.7979258669 0.6193223447 1.8943563357 0.8319928819 2.7444073148 2.0952505461 0.8363587106 2.8018359482 1.6281493114 2.0153866733 23.3653169574 3.1605896471 2.4999345676 37.2878751040 11.4723603017 4.1550638324 73.8855659646 31.2408376749 0.9383203524 5.0917438624 3.6763137227 0.9475101888 3.7974931551 3.3422374372 0.9276815498 3.3150631701 2.4211149158 2.9956823519 29.4129709259 23.3890814555 0.9313599221 3.6408389204 3.0327377584 0.9057088655 3.6658757501 3.1398652945 0.8663884454 3.8769463518 3.3519043990 3.4766173832 46.7233361637 19.0800344786 3.0612306420 23.8607738607 15.8793220588 0.9018271679 3.6396026846 3.2356890116 0.9204758095 3.2528367900 2.3872283105 0.8727272525 3.9116707117 3.2141393669 3.0791735627 3.7723073186 ginv*gmat I,I is 1.0000000000 0.9999999999 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.9999999999 0.9999999999 1.0000000002 1.0000000000 0.9999999999 1.0000000011 0.9999999999 1.0000000000 1.0000000017 1.0000000003 1.0000000002 1.0000000046 1.0000000008 1.0000000000 1.0000000000 1.0000000003 1.0000000000 1.0000000001 0.9999999998 1.0000000000 0.9999999996 1.0000000002 0.9999999996 1.0000000007 0.9999999985 1.0000000000 1.0000000002 1.0000000000 0.9999999999 0.9999999998 1.0000000000 1.0000000001 0.9999999998 1.0000000001 1.0000000000 1.0000000040 0.9999999999 0.9999999997 0.9999999999 0.9999999992 1.0000000001 0.9999999999 1.0000000000 1.0000000000 1.0000000003 1.0000000000 1.0000000001 1.0000000001 0.9999999999 0.9999999999 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000002 0.0000000007 -0.0000000002 0.0000000000 -0.0000000010 1.0000000003 0.0000000002 0.0000000012 0.0000000001 0.0000000001 -0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 -0.0000000008 -0.0000000003 0.0000000000 -0.0000000002 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000003 0.0000000003 -0.0000000007 0.0000000000 0.0000000001 0.0000000007 0.0000000002 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000002 0.0000000001 0.0000000000 0.0000000001 PES full grad-metric norm 0.00329250282 metric norm of rsel befor normalization 2.08263267 rgeq(I,I) is -0.1173363677 -0.1277681447 0.0185771584 -0.2608926009 -0.0534445051 -0.1254702801 0.1270887508 -0.0497564931 -0.1175449125 -0.0201201527 -0.0168599544 -0.1768456402 0.1560433616 0.0082765966 -0.0871327143 0.0233263664 -0.0016275928 -0.0532184820 -0.0006220042 -0.0506165513 -0.1670668413 -0.0143157632 -0.0381238069 -0.1179571111 -0.0074270872 0.0083976584 -0.1822219963 0.0039023182 0.0065165533 -0.0833323696 -0.0162501417 0.0978159237 -0.1142719530 0.0464945758 -0.0712194641 -0.1063912238 0.0033202830 -0.0730301927 -0.1090881759 -0.0431308660 -0.0032528567 -0.1066128722 0.0174183355 0.0047373202 -0.0953064059 -0.0081477629 -0.0236732805 -0.1238560115 -0.0439532526 0.0125215571 -0.1722682477 0.0079918421 0.0047864244 -0.1246307739 -0.0399008155 -0.1183038171 -0.1019407597 projected rgnorm 8.61358115E-06 tang is -0.0000883869 -0.0010313502 0.0011991785 0.0007447950 0.0035382908 0.0000784940 0.0003723262 -0.0010056701 0.0001323691 -0.0015119596 -0.0004284052 -0.0018696006 0.0033272112 -0.0020572164 -0.0056104657 -0.0161936904 0.0127109632 -0.0024288772 0.0097939337 0.0789002742 -0.0010129695 0.0104471604 -0.1580690037 -0.0004746277 0.0032437081 0.0978442051 -0.0001535994 0.0088158337 -0.0103537041 0.0048154666 -0.0111997731 0.0967618065 0.0008439547 -0.0040642792 0.0058384908 -0.0008417323 0.0085330556 0.0056511889 -0.0003848116 -0.0049307056 0.0085227359 0.0015018789 -0.0095208246 -0.1572318384 -0.0000959479 0.0002881424 -0.0108760812 -0.0001286655 0.0006185143 -0.0008084563 0.0004678172 -0.0004113971 -0.0170106730 0.0000104724 -0.0002948420 -0.0002888771 0.0001982628 0.0000308478 tang*gmat*told is -1.00031665 tcov is -0.0004717116 -0.0022621718 -0.0040095746 -0.0017654208 -0.0071747849 0.0380654035 0.0944566669 -0.1823826705 0.1165374592 -0.2249680748 0.3724493382 -0.1723455447 -0.7898829398 -0.2448792617 -0.0694547616 1.0112949509 0.7882466360 -0.0488405931 -2.0196283930 -0.4934646604 0.0140118543 -0.2205237301 0.9400533587 0.0990732039 -0.1356035607 0.0051406154 -0.0067483029 0.0236448487 0.3909065062 -0.1716037690 1.4822744758 -1.4769097501 0.0270140439 -0.0801896033 -0.2431359634 0.0734317932 -0.2684748841 0.2414561516 -0.1429498718 0.1020456466 0.0955791433 -0.0640498103 0.3166518551 3.8652522001 0.0428215045 -0.0874687274 -0.5573870326 -0.1530493154 0.1059897027 0.4478354054 -0.0425843618 -0.0227092537 0.7145836892 0.1101849321 -0.1653142274 0.3523829796 0.2647598990 -0.0005490767 Convergence (no ERROR) - go to next Pred, LA= 10 Energy at pes(x*) = -4.92633269E+02 ch2 1.08241196 cc3 1.50680392 cch3 109.233401 oc4 1.23289221 occ4 120.424876 hc5 1.08154828 hcc5 108.616113 dih5 -52.6324344 hc6 1.08083122 hcc6 113.098255 dih6 -173.812939 nc7 1.35019173 ncc7 115.810324 dih7 -116.634856 cn8 1.45623693 cnc8 126.564497 dih8 183.935936 cc9 1.53406908 ccn9 105.0558 dih9 168.386126 oc10 1.23458809 occ10 119.851421 dih10 24.4651558 hc11 1.08847802 hcn11 109.812317 dih11 -77.2171495 hn12 0.99536537 hnc12 119.4251 dih12 9.49496518 cc13 1.53246315 ccn13 112.815174 dih13 44.0479877 hc14 1.07613916 hcc14 109.324743 dih14 -56.3159957 hc15 1.08372365 hcc15 111.094068 dih15 -175.051526 hc16 1.08293057 hcc16 110.857862 dih16 63.4023063 nc17 1.34348719 ncc17 117.759923 dih17 -155.921944 cn18 1.45587642 cnc18 123.116551 dih18 178.390288 hc19 1.08197008 hcn19 110.741935 dih19 120.428272 hn20 0.989485708 hnc20 119.359932 dih20 2.68772004 hc21 1.07663085 hcn21 108.710978 dih21 0.60585137 hc22 1.08385009 hcn22 110.257976 new step of NewtonTrajectory: Predictor energy before predictor -492.633269 in a.u. absolute in kcal to global Min: 2.44458894 guess point of predictor ch2 1.0824158782 cc3 1.5066715899 cch3 109.2091609565 oc4 1.2330678163 occ4 120.4291852337 hc5 1.0815241757 hcc5 108.6303954659 dih5 -52.6392055552 hc6 1.0808199695 hcc6 113.1123789316 dih6 -173.8533572149 nc7 1.3501038204 ncc7 115.8612531806 dih7 -116.5979136247 cn8 1.4568430536 cnc8 126.5743829626 dih8 183.4923617333 cc9 1.5337931775 ccn9 105.4746579653 dih9 163.9439346707 oc10 1.2345411907 occ10 119.7919068237 dih10 29.1477623342 hc11 1.0880117908 hcn11 109.5870912330 dih11 -81.7302739643 hn12 0.9951811218 hnc12 119.3400124278 dih12 8.8094851404 cc13 1.5325368640 ccn13 112.8305628825 dih13 39.3800045531 hc14 1.0764820127 hcc14 109.3398366066 dih14 -56.3478635043 hc15 1.0836898851 hcc15 111.0069935687 dih15 -175.0782845962 hc16 1.0827097165 hcc16 110.9105846486 dih16 63.4116213310 nc17 1.3434061525 ncc17 117.7495592524 dih17 -151.3198731833 cn18 1.4556985303 cnc18 123.0998139322 dih18 178.5340609120 hc19 1.0820099369 hcn19 110.7328413666 dih19 120.4371091143 hn20 0.9898487585 hnc20 119.3173596599 dih20 2.6491521728 hc21 1.0766608253 hcn21 108.7209731166 dih21 0.6217604396 hc22 1.0838093026 hcn22 110.2808416645 Node 11 ITall 26 30 11 0.000100000012 26 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 11 svd of hessian smallest SVD of hessian is 2.94313556E-05 Product of SVD of hessian is 9.53789338E-38 vector of singular values of hessian 1.4279195390 1.2330965805 0.9905742022 0.8256044644 0.8100621381 0.7350889343 0.6026390654 0.5572455203 0.5455633645 0.5338253732 0.5229473225 0.4957912816 0.4949604278 0.4887998875 0.4655813462 0.4378979564 0.4131543261 0.4064228117 0.4089453308 0.4009048316 0.3945835492 0.3938421274 0.3901470207 0.3815528354 0.3791687297 0.3780626934 0.3677812829 0.3734909357 0.3305561485 0.3469799208 0.3530855328 0.3542721585 0.3547438814 0.3071641884 0.2867673630 0.2763140469 0.2745352599 0.2652633820 0.2620479211 0.2634070368 0.2350894976 0.2120905424 0.2096270771 0.2058683569 0.1877839068 0.1818082140 0.1516545264 0.1396710122 0.1423959922 0.0980489686 0.0926656837 0.0828325541 0.0583183054 0.0269197068 0.0284834778 0.0120429145 0.0000294314 0.0043091138 0.0064253901 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00616034045 Product of SVD of ginv(i,i) is 2.71250181E-14 vector of singular values 2.6606805917 2.1671933352 1.6560225001 0.7951876483 0.3263813512 7.2746522814 5.2561647726 4.5784307825 4.1396275482 3.8293958479 3.7131039788 3.3802727381 3.2230950241 3.0662613801 2.9604948968 2.7904294707 2.7332882516 2.6449324896 2.3617037437 2.0503413760 1.9258153682 1.7208732424 1.6028660677 1.3917439656 1.1515017251 0.9794606358 0.9020639190 0.8659236883 0.7224869488 0.6566642847 0.6028689658 0.5710114135 0.5090584166 0.4664653761 0.4515205169 0.4197161171 0.4121587751 0.3141011621 0.3009866833 0.2659943333 0.2538143071 0.2526007493 0.2496439983 0.2302272450 0.2004747561 0.1967399332 0.1938541493 0.1635594978 0.1747301366 0.1027986025 0.1085306429 0.0811723623 0.0649661015 0.0531398024 0.0362842806 0.0272867327 0.0061603405 0.0144323978 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 11 ITall = 26+ 0 X is 1.0824158782 1.5066715899 109.2091609565 1.2330678163 120.4291852337 1.0815241757 108.6303954659 -52.6392055552 1.0808199695 113.1123789316 -173.8533572149 1.3501038204 115.8612531806 -116.5979136247 1.4568430536 126.5743829626 183.4923617333 1.5337931775 105.4746579653 163.9439346707 1.2345411907 119.7919068237 29.1477623342 1.0880117908 109.5870912330 -81.7302739643 0.9951811218 119.3400124278 8.8094851404 1.5325368640 112.8305628825 39.3800045531 1.0764820127 109.3398366066 -56.3478635043 1.0836898851 111.0069935687 -175.0782845962 1.0827097165 110.9105846486 63.4116213310 1.3434061525 117.7495592524 -151.3198731833 1.4556985303 123.0998139322 178.5340609120 1.0820099369 110.7328413666 120.4371091143 0.9898487585 119.3173596599 2.6491521728 1.0766608253 108.7209731166 0.6217604396 1.0838093026 110.2808416645 IFLAG is 0 told is read 0.0000883869 0.0010313502 -0.0011991785 -0.0007447950 -0.0035382908 -0.0000784940 -0.0003723262 0.0010056701 -0.0001323691 0.0015119596 0.0004284052 0.0018696006 -0.0033272112 0.0020572164 0.0056104657 0.0161936904 -0.0127109632 0.0024288772 -0.0097939337 -0.0789002742 0.0010129695 -0.0104471604 0.1580690037 0.0004746277 -0.0032437081 -0.0978442051 0.0001535994 -0.0088158337 0.0103537041 -0.0048154666 0.0111997731 -0.0967618065 -0.0008439547 0.0040642792 -0.0058384908 0.0008417323 -0.0085330556 -0.0056511889 0.0003848116 0.0049307056 -0.0085227359 -0.0015018789 0.0095208246 0.1572318384 0.0000959479 -0.0002881424 0.0108760812 0.0001286655 -0.0006185143 0.0008084563 -0.0004678172 0.0004113971 0.0170106730 -0.0000104724 0.0002948420 0.0002888771 -0.0001982628 -0.0000308478 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.158215775 energy= -492.631772 gradient is 0.0000144000 0.0000342000 0.0000702000 0.0005421000 0.0054808000 0.0000014000 0.0007195000 0.0003032000 0.0002843000 -0.0007133000 0.0011272000 -0.0016311000 0.0068377000 -0.0042938000 -0.0021902000 -0.0122740000 -0.0035369000 0.0005814000 0.0076365000 -0.0110414000 -0.0000294000 0.0023657000 0.0014103000 -0.0000485000 -0.0002942000 -0.0001960000 0.0000845000 -0.0005403000 0.0034221000 -0.0013215000 -0.0064568000 -0.0036558000 0.0013941000 -0.0022892000 -0.0007218000 -0.0002814000 0.0008270000 0.0002571000 -0.0004182000 -0.0005384000 0.0000833000 0.0005058000 -0.0049388000 0.0042228000 0.0003439000 0.0020165000 -0.0035052000 -0.0001416000 0.0002804000 0.0004926000 0.0007436000 -0.0005980000 -0.0000812000 0.0000214000 0.0001180000 -0.0000299000 0.0009645000 -0.0003416000 Diag of Hessian is 0.3782830000 0.3316897000 0.2557745000 0.7997942000 0.6734423000 0.3805708000 0.2576709000 0.2028207000 0.3798454000 0.2734883000 0.1953119000 0.5358200000 0.7122779000 0.1480838000 0.3989191000 0.6521353000 0.0764952000 0.3186503000 0.7015534000 0.3740800000 0.7919448000 0.7404514000 0.1670603000 0.3574831000 0.3104642000 0.2478325000 0.5282234000 0.3369332000 0.0587716000 0.3119660000 0.6463801000 0.3764807000 0.3956473000 0.2805338000 0.2265794000 0.3709016000 0.2653305000 0.2147137000 0.3757157000 0.2654957000 0.2058645000 0.5525558000 0.7725851000 0.1470913000 0.3863782000 0.4416837000 0.0556558000 0.3743684000 0.2969565000 0.2092746000 0.5501719000 0.3208737000 0.0415900000 0.3943660000 0.2929655000 0.2175735000 0.3703487000 0.3006222000 PES Cartesian grad norm 0.0244128459 projected Cart. grad norm 0.0229101329 ( point ) in bohr,radian 2.0454701460 2.8471974766 1.9060594320 2.3301611304 2.1018857978 2.0437850721 1.8959580686 -0.9187274526 2.0424543148 1.9741834371 -3.0343134990 2.5513271879 2.0221603435 -2.0350174937 2.7530351629 2.2091397314 3.2025458645 2.8984498638 1.8408800589 2.8613614487 2.3329454053 2.0907631913 0.5087244223 2.0560448913 1.9126555597 -1.4264623792 1.8806203009 2.0828761462 0.1537545211 2.8960757747 1.9692648192 0.6873107389 2.0342567622 1.9083401524 -0.9834557446 2.0478776708 1.9374375305 -3.0556925149 2.0460254201 1.9357548774 1.1067415763 2.5386704263 2.0551175017 -2.6410300107 2.7508723267 2.1484970617 3.1160071899 2.0447030279 1.9326526719 2.1020240956 1.8705435918 2.0824807809 0.0462364278 2.0345946691 1.8975389469 0.0108517668 2.0481033373 1.9247637889 ginv I,I is 2.0000000823 1.9999999341 0.8377220952 2.0000001765 0.7677431385 2.0000001143 0.8353197352 1.7295573912 1.9999999252 0.8611470399 1.0674821992 2.0000001671 0.6740642590 1.1144701228 2.0000000099 0.7408028485 0.7478197914 2.0000001048 0.5688210817 0.8493416544 2.0000000419 0.7524918113 1.4137823553 1.9999997987 0.8554450565 1.6628403322 2.0000000598 1.0769933993 2.1996733276 2.0000000086 0.5996678127 1.7257111160 2.0000000905 0.8341853682 1.3418957267 1.9999999346 0.8362398007 0.8561276594 1.9999998837 0.8366827702 1.3368162970 1.9999998318 0.6749471511 0.7425778333 1.9999999415 0.7310167588 0.6900442489 1.9999998384 0.8685487872 1.2488845238 1.9999997954 1.0881527014 2.2817636658 2.0000000385 0.8621287753 1.9527772769 1.1261043594 0.8615676002 gmat I,I is 0.5861479627 0.8644163106 1.7982235818 0.6193402541 1.8944637560 0.8294952645 2.7378832811 2.1095831845 0.8365165692 2.7983420440 1.6398046527 1.9898038784 23.0744487444 3.1523485848 2.4891874993 36.5921941958 11.6144708401 4.1841492498 72.6449533401 31.5402860135 0.9386993205 5.0886577769 3.6955020729 0.9492154813 3.7963330058 3.3459719669 0.9277303064 3.3075568640 2.4265190406 2.9761552958 29.3190859208 23.6899049134 0.9315128881 3.6377163844 3.0374256731 0.9054589633 3.6586547946 3.1509130692 0.8676970830 3.8771830842 3.3496827967 3.4508795303 46.1637719960 19.3022434593 3.1006239958 23.4381403211 16.2524969099 0.9057374256 3.6611085942 3.2616988073 0.9212134859 3.2586396639 2.4009527356 0.8730031112 3.9116865662 3.2644794717 3.4924879346 3.7532095468 ginv*gmat I,I is 1.0000000001 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000000 0.9999999999 1.0000000001 1.0000000000 1.0000000002 1.0000000000 1.0000000002 0.9999999971 1.0000000000 0.9999999995 0.9999999985 0.9999999991 1.0000000001 0.9999999960 0.9999999994 1.0000000000 1.0000000000 0.9999999997 1.0000000001 1.0000000000 0.9999999997 1.0000000001 1.0000000002 1.0000000001 1.0000000002 1.0000000000 1.0000000002 1.0000000001 1.0000000000 0.9999999999 1.0000000001 0.9999999999 1.0000000000 1.0000000000 0.9999999995 0.9999999998 0.9999999999 0.9999999978 0.9999999990 1.0000000000 0.9999999983 1.0000000001 1.0000000000 0.9999999999 1.0000000000 1.0000000001 1.0000000001 1.0000000001 1.0000000000 1.0000000000 1.0000000002 0.9999999999 1.0000000003 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000001 0.0000000003 -0.0000000001 0.0000000000 -0.0000000001 0.0000000003 0.0000000010 -0.0000000003 0.0000000001 -0.0000000015 0.9999999991 0.0000000005 0.0000000021 -0.0000000003 0.0000000001 0.0000000003 -0.0000000004 0.0000000001 0.0000000000 -0.0000000001 0.0000000000 -0.0000000003 0.0000000002 -0.0000000001 -0.0000000016 -0.0000000002 0.0000000000 -0.0000000002 -0.0000000001 -0.0000000001 0.0000000003 -0.0000000001 0.0000000001 -0.0000000002 -0.0000000004 0.0000000005 -0.0000000004 -0.0000000015 0.0000000003 0.0000000008 0.0000000004 0.0000000002 -0.0000000001 -0.0000000001 0.0000000000 0.0000000001 -0.0000000003 0.0000000000 0.0000000003 -0.0000000001 0.0000000000 0.0000000002 PES full grad-metric norm 0.00839389635 metric norm of rsel befor normalization 2.08806928 rgeq(I,I) is -0.1171970789 -0.1277277863 0.0185312342 -0.2585698112 -0.0541095497 -0.1254788608 0.1270887175 -0.0496304578 -0.1175682009 -0.0201921231 -0.0168660674 -0.1783563597 0.1605789268 0.0075534044 -0.0866124709 0.0266233172 -0.0041431171 -0.0561427718 -0.0003251506 -0.0592918831 -0.1676402836 -0.0179116211 -0.0357688890 -0.1184715921 -0.0072471480 0.0083919980 -0.1812775778 0.0042418896 0.0061121235 -0.0825920893 -0.0155832626 0.1030651941 -0.1136766434 0.0475418593 -0.0703328729 -0.1063539271 0.0031006772 -0.0734367151 -0.1089474603 -0.0428426850 -0.0034470547 -0.1062672461 0.0209024217 0.0049491748 -0.0953502598 -0.0077338879 -0.0238852394 -0.1237994289 -0.0440151977 0.0123298041 -0.1717189200 0.0076491729 0.0045976989 -0.1245986340 -0.0398978371 -0.1186613014 -0.1044017588 rgrad is -0.0022714287 -0.0008017042 -0.0005836281 0.0040214331 0.0002235258 0.0000912366 -0.0024259666 0.0009202939 -0.0016012792 -0.0004494228 -0.0047316318 0.0012561457 0.0010470768 -0.0014251646 0.0008291483 -0.0012945874 -0.0001061764 0.0015627181 0.0007911378 0.0003146876 -0.0008115949 0.0012427106 -0.0008221298 0.0010664565 0.0010561248 0.0010557490 0.0003916363 -0.0016377871 0.0018732491 -0.0008969551 0.0010244900 0.0021953243 -0.0008393395 -0.0007905810 0.0006206979 0.0003080246 0.0009981236 -0.0014620888 0.0008652103 0.0000710789 -0.0008985429 0.0010399422 0.0007380179 0.0001745376 0.0001138930 0.0002644068 0.0000389951 0.0000394068 -0.0000587812 0.0008858271 -0.0000435467 0.0000843066 0.0000420778 -0.0000894513 0.0000601691 -0.0001229132 0.0000734320 projected rgnorm 0.00963584729 tang is -0.0001603195 -0.0011791650 0.0026822092 0.0009812851 0.0035124186 0.0001675608 -0.0004950325 -0.0006397813 0.0002349957 -0.0022454498 0.0017050918 -0.0017360373 0.0043909538 -0.0052909883 -0.0055864637 -0.0196224159 0.0321481478 -0.0022100761 0.0094398282 0.0947938906 -0.0010032028 0.0114302393 -0.1542606701 -0.0000061106 0.0056650633 0.1158055060 -0.0000304641 0.0098443448 0.0175836078 0.0051914896 -0.0147097547 0.1149055123 0.0008651041 -0.0064249220 0.0206282836 -0.0007047591 0.0104106685 0.0242603948 -0.0002578168 -0.0057668802 0.0255221663 0.0015391258 -0.0103356107 -0.1529993498 -0.0000382529 0.0009432385 -0.0151366776 -0.0002047203 0.0010109908 -0.0002047989 0.0002599875 -0.0008162808 -0.0114463300 0.0000238848 0.0000842863 -0.0002776873 0.0006726181 -0.0007745703 tang*gmat*told is -1.00093752 tcov is -0.0009302376 -0.0031131825 -0.0065740938 -0.0020756324 -0.0081428125 0.0192996158 0.1582058441 -0.1221013419 0.1236230434 -0.2600343346 0.3732623046 -0.1781435904 -0.8578504311 -0.2696547730 -0.0637469623 1.1293550068 0.5862849352 -0.0633151041 -2.2251849992 -0.3560005825 0.0125126678 -0.2316647151 0.8898251909 0.0928781474 -0.1459780057 0.0042517591 -0.0089573683 0.0275626894 0.3875537682 -0.1341441595 1.6522883930 -1.7314130273 0.0352127766 -0.0642989268 -0.3313651719 0.0846837647 -0.2834322976 0.1996194126 -0.1530486354 0.1573090786 0.0373189464 -0.0704982261 0.3390860266 3.7696875496 0.0412153177 -0.1162540839 -0.5419358969 -0.1506177233 0.0869977221 0.4217086496 -0.0414009988 -0.0244942737 0.6851879166 0.1109545875 -0.1774521154 0.3531444770 0.2886825201 0.0138296331 delta von pred-step 0.0879848747 step-norm of corrector 0.25023529 dstep is -0.0000291020 0.0008535621 -0.0001719682 -0.0008745661 -0.0011201036 0.0000104874 -0.0003718111 0.0003096292 0.0000167827 0.0005111444 0.0003267862 0.0007095165 -0.0031829652 0.0001433676 0.0018556177 0.0091811334 0.0003119287 0.0012752862 -0.0142782154 0.0280673442 0.0007251759 -0.0056267286 0.0115047105 0.0009562893 0.0019039511 0.0185525500 0.0002141655 -0.0033614930 0.0141725025 -0.0030080263 0.0067850033 0.0221011804 -0.0010483267 0.0024370254 -0.0070098700 0.0006222061 -0.0039283336 -0.0080286612 0.0006627126 0.0021089515 -0.0096731943 -0.0010247844 0.0061675651 0.0148150204 0.0003472555 -0.0004807740 0.0001900820 -0.0000536245 -0.0001909623 -0.0002083702 -0.0008587555 0.0009000253 0.0054083165 -0.0000487704 -0.0003925580 -0.0002024556 0.0001614335 -0.0003990611 dNewtonStep norm whould be: 5.39270495 +++++++++++++++++++++++++++++++++++++++ Step LA = 11 svd of hessian smallest SVD of hessian is 3.28429175E-05 Product of SVD of hessian is 3.17444976E-38 vector of singular values of hessian 1.3257513641 1.2121309095 0.9937468845 0.8261771327 0.8134709750 0.7240587953 0.6038062638 0.5560022210 0.5463233007 0.5371254620 0.5227237133 0.4969966160 0.4950790144 0.4890978740 0.4660267864 0.4376436330 0.4131859307 0.4063416510 0.4085285430 0.4021216756 0.3946199033 0.3938885194 0.3902801913 0.3815903715 0.3790209783 0.3674995673 0.3731883280 0.3777181776 0.3291586935 0.3470946960 0.3542897262 0.3548702067 0.3533649550 0.3088459806 0.2862835157 0.2755486139 0.2739930187 0.2652395170 0.2630321645 0.2625062232 0.2341554607 0.2117812165 0.2101679087 0.2055276005 0.1878413852 0.1819050383 0.1503126627 0.1397522485 0.1425981434 0.0986281081 0.0957047633 0.0829440401 0.0585547247 0.0271906061 0.0282181641 0.0119147260 0.0000328429 0.0013767371 0.0060570889 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00612429238 Product of SVD of ginv(i,i) is 2.63394093E-14 vector of singular values 2.6598343062 2.1671821184 1.6568859409 0.7948966963 0.3262929411 7.3276750555 5.2704517504 4.5960062947 4.1246273778 3.8310161584 3.7102457912 3.3803917294 3.2218058862 3.0699696094 2.9563890965 2.7880080600 2.7343728987 2.6485241532 2.3634682966 2.0526644954 1.9228986220 1.7213279741 1.6034624616 1.3904142152 1.1509737062 0.9768393729 0.9009988345 0.8665689693 0.7217659444 0.6569281279 0.6039769128 0.5691670558 0.5093011581 0.4667367968 0.4508357473 0.4193709614 0.4116766971 0.3133072058 0.3011597755 0.2656568502 0.2540146989 0.2524702331 0.2497373663 0.2301520728 0.1978469019 0.1932057461 0.1947878777 0.1648046719 0.1740979703 0.1026870492 0.1082852339 0.0811601585 0.0645184067 0.0530366670 0.0368712152 0.0274002013 0.0061242924 0.0143223899 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 11 ITall = 26+ 1 X is 1.0824004781 1.5071232754 109.1993079050 1.2326050160 120.3650080257 1.0815297254 108.6090922567 -52.6214651109 1.0808288505 113.1416653490 -173.8346337471 1.3504792802 115.6788827064 -116.5896992663 1.4578250039 127.1004231571 183.5102339308 1.5344680297 104.6565764817 165.5520750354 1.2349249372 119.4695190218 29.8069336882 1.0885178372 109.6961795950 -80.6672911521 0.9952944532 119.1474130633 9.6215097203 1.5309450855 113.2193149380 40.6463089096 1.0759272623 109.4794678782 -56.7494994677 1.0840191423 110.7819166304 -175.5382930008 1.0830604088 111.0314186711 62.8573881227 1.3428638601 118.1029347039 -150.4710350383 1.4558822899 123.0722676128 178.5449518067 1.0819815600 110.7219000352 120.4251703790 0.9893943248 119.3689273139 2.9590258853 1.0766350171 108.6984812003 0.6101605865 1.0838947295 110.2579771478 told is read 0.0001603195 0.0011791650 -0.0026822092 -0.0009812851 -0.0035124186 -0.0001675608 0.0004950325 0.0006397813 -0.0002349957 0.0022454498 -0.0017050918 0.0017360373 -0.0043909538 0.0052909883 0.0055864637 0.0196224159 -0.0321481478 0.0022100761 -0.0094398282 -0.0947938906 0.0010032028 -0.0114302393 0.1542606701 0.0000061106 -0.0056650633 -0.1158055060 0.0000304641 -0.0098443448 -0.0175836078 -0.0051914896 0.0147097547 -0.1149055123 -0.0008651041 0.0064249220 -0.0206282836 0.0007047591 -0.0104106685 -0.0242603948 0.0002578168 0.0057668802 -0.0255221663 -0.0015391258 0.0103356107 0.1529993498 0.0000382529 -0.0009432385 0.0151366776 0.0002047203 -0.0010109908 0.0002047989 -0.0002599875 0.0008162808 0.0114463300 -0.0000238848 -0.0000842863 0.0002776873 -0.0006726181 0.0007745703 Cartesian Rs * told = -0.188271029 energy= -492.632179 gradient is -0.0000127000 0.0000041000 -0.0000052000 -0.0000546000 0.0004198000 -0.0000051000 0.0006715000 0.0003039000 0.0003240000 -0.0006623000 0.0011353000 0.0000117000 0.0014062000 -0.0025666000 -0.0005286000 -0.0020571000 -0.0015331000 0.0002226000 -0.0015957000 -0.0073137000 0.0000438000 -0.0001102000 0.0007228000 0.0002671000 0.0003615000 -0.0003759000 0.0001299000 0.0001293000 0.0032481000 -0.0008474000 -0.0019408000 -0.0038320000 0.0002001000 -0.0008645000 -0.0003699000 -0.0000912000 -0.0000747000 0.0002385000 -0.0002516000 -0.0002625000 -0.0006523000 0.0005536000 -0.0020698000 0.0043875000 0.0002936000 0.0018391000 -0.0034432000 -0.0001261000 0.0002659000 0.0004384000 -0.0000499000 -0.0000725000 0.0002326000 0.0000346000 0.0000372000 -0.0000206000 0.0010482000 -0.0004361000 Diag of Hessian is 0.3782985000 0.3312442000 0.2557429000 0.8027847000 0.6560425000 0.3805351000 0.2576510000 0.2028978000 0.3798218000 0.2735949000 0.1953541000 0.5330608000 0.6967231000 0.1467513000 0.3946781000 0.6015672000 0.0778697000 0.3189248000 0.7275332000 0.3721190000 0.7894896000 0.7553220000 0.1697575000 0.3564305000 0.3102255000 0.2492981000 0.5272144000 0.3417363000 0.0600221000 0.3137525000 0.5990861000 0.3667006000 0.3966663000 0.2763640000 0.2234405000 0.3703574000 0.2658981000 0.2151380000 0.3749344000 0.2654535000 0.2064157000 0.5542662000 0.7585256000 0.1465793000 0.3860909000 0.4428204000 0.0560887000 0.3744745000 0.2969235000 0.2092965000 0.5515788000 0.3190304000 0.0410001000 0.3944500000 0.2930623000 0.2176785000 0.3702036000 0.3007754000 PES Cartesian grad norm 0.0121264328 projected Cart. grad norm 0.0101967855 ( point ) in bohr,radian 2.0454410441 2.8480510387 1.9058874638 2.3292865643 2.1007656942 2.0437955595 1.8955862575 -0.9184178234 2.0424710975 1.9746945815 -3.0339867129 2.5520367043 2.0189773783 -2.0348741261 2.7548907806 2.2183208648 3.2028577932 2.8997251500 1.8266018435 2.8894287929 2.3336705813 2.0851364627 0.5202291328 2.0570011807 1.9145595108 -1.4079098293 1.8808344663 2.0795146532 0.1679270236 2.8930677484 1.9760498225 0.7094119193 2.0332084356 1.9107771778 -0.9904656146 2.0484998770 1.9335091969 -3.0637211762 2.0466881327 1.9378638290 1.0970683819 2.5376456419 2.0612850669 -2.6262149903 2.7512195822 2.1480162877 3.1161972718 2.0446494034 1.9324617097 2.1018157254 1.8696848363 2.0833808062 0.0516447444 2.0345458987 1.8971463889 0.0106493112 2.0482647708 1.9243647278 ginv I,I is 2.0000000346 1.9999999700 0.8374998676 1.9999998134 0.7675923173 1.9999998103 0.8350123099 1.7270477903 2.0000000538 0.8611114362 1.0673093461 1.9999998097 0.6728873965 1.1115855324 2.0000000339 0.7422056192 0.7564554702 1.9999999893 0.5647301299 0.8622395627 1.9999998735 0.7504984221 1.3827064317 2.0000000490 0.8551478777 1.6942509528 2.0000001256 1.0753915520 2.1805252363 2.0000001199 0.6014110312 1.7543268552 1.9999999499 0.8361362977 1.3524899251 1.9999999934 0.8352967336 0.8545246952 2.0000000353 0.8376208502 1.3503216667 2.0000001465 0.6764649849 0.7488465102 1.9999999032 0.7311286314 0.6903774525 2.0000000527 0.8684309790 1.2486559132 2.0000001685 1.0894373550 2.3002239637 1.9999999771 0.8619406395 1.9511810404 1.1158543366 0.8607321768 gmat I,I is 0.5861011694 0.8643988245 1.7987275781 0.6191550838 1.8953069706 0.8298389512 2.7387886307 2.1075255076 0.8372217757 2.8002626893 1.6361572242 2.0110137577 23.2383987088 3.1552312614 2.4974146268 36.8130030117 11.5885030588 4.1940801695 73.3613229086 31.7822797466 0.9387563646 5.0972608224 3.7389329052 0.9488359122 3.7961393193 3.3514084290 0.9277755910 3.3106542410 2.4428036399 2.9690134613 29.0235060051 23.6781352559 0.9312893389 3.6314649515 3.0261411375 0.9045586747 3.6612352452 3.1619355920 0.8669466361 3.8813926284 3.3451691913 3.4610533670 46.1195012542 19.1158635514 3.0969466913 23.5213795987 16.3053736285 0.9077213298 3.6636290685 3.2763398134 0.9218937561 3.2555129863 2.4002144765 0.8741805785 3.9145330223 3.2881090639 3.6164258004 3.7647941555 ginv*gmat I,I is 1.0000000000 1.0000000001 1.0000000001 1.0000000000 1.0000000000 1.0000000000 0.9999999998 1.0000000002 1.0000000000 0.9999999999 1.0000000000 0.9999999999 1.0000000000 1.0000000002 1.0000000005 1.0000000006 1.0000000004 0.9999999998 1.0000000009 1.0000000015 0.9999999999 1.0000000002 1.0000000000 0.9999999999 1.0000000001 1.0000000001 1.0000000000 1.0000000002 0.9999999999 1.0000000006 1.0000000011 0.9999999997 1.0000000000 0.9999999999 0.9999999998 1.0000000001 0.9999999999 1.0000000000 0.9999999999 0.9999999998 1.0000000003 1.0000000001 0.9999999994 1.0000000007 1.0000000000 0.9999999993 0.9999999999 0.9999999999 0.9999999998 1.0000000005 0.9999999998 1.0000000001 1.0000000003 1.0000000001 0.9999999999 0.9999999997 1.0000000001 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000002 0.0000000001 0.0000000001 0.0000000001 -0.0000000002 -0.0000000007 0.0000000001 -0.0000000001 0.0000000005 1.0000000004 0.0000000003 -0.0000000018 0.0000000024 -0.0000000001 0.0000000000 0.0000000001 -0.0000000001 0.0000000000 -0.0000000002 0.0000000000 -0.0000000002 -0.0000000003 0.0000000003 -0.0000000005 -0.0000000016 0.0000000001 -0.0000000002 -0.0000000003 0.0000000001 0.0000000004 0.0000000000 0.0000000000 0.0000000004 -0.0000000001 -0.0000000001 0.0000000023 0.0000000005 0.0000000001 -0.0000000012 0.0000000008 0.0000000000 0.0000000001 0.0000000001 0.0000000000 0.0000000002 0.0000000003 0.0000000000 -0.0000000002 0.0000000002 -0.0000000002 0.0000000003 PES full grad-metric norm 0.0032182064 metric norm of rsel befor normalization 2.07050424 rgeq(I,I) is -0.1171409597 -0.1276040772 0.0186419873 -0.2596655512 -0.0549334850 -0.1254428315 0.1267421196 -0.0496980420 -0.1175714526 -0.0200476900 -0.0169013994 -0.1769978398 0.1575555920 0.0077943304 -0.0857492917 0.0206700892 -0.0030494818 -0.0550989681 -0.0006792512 -0.0595840053 -0.1672388137 -0.0168755932 -0.0354335308 -0.1180903644 -0.0073242220 0.0084942362 -0.1821715012 0.0042633846 0.0070703763 -0.0835047193 -0.0155105549 0.1006957094 -0.1145922735 0.0479450145 -0.0701548855 -0.1061008348 0.0025800741 -0.0739070337 -0.1086934240 -0.0433179310 -0.0033961672 -0.1064980000 0.0214224604 0.0045439248 -0.0952941428 -0.0080514030 -0.0238677715 -0.1238333796 -0.0440340074 0.0125802423 -0.1723874219 0.0080688036 0.0048524858 -0.1245748778 -0.0399799639 -0.1192062788 -0.1024186975 projected rgnorm 0.000621445169 tang is -0.0001036454 -0.0011028432 0.0013878210 0.0009018405 0.0035397540 0.0000870233 0.0003903727 -0.0010182466 0.0001524999 -0.0017943328 -0.0002555966 -0.0019611765 0.0033517298 -0.0021887867 -0.0057960142 -0.0174052327 0.0102578536 -0.0017783784 0.0092411326 0.1020086831 -0.0008440486 0.0106075133 -0.1461248807 0.0001346659 0.0042293929 0.1197914471 -0.0000645221 0.0083970996 0.0039237801 0.0044902152 -0.0125477612 0.1181321754 0.0009565112 -0.0056812819 0.0228339476 -0.0005516239 0.0093235751 0.0263330062 -0.0003125256 -0.0047378042 0.0272724759 0.0012471602 -0.0090403647 -0.1488131880 -0.0000664252 0.0002431358 -0.0040631520 -0.0001200262 0.0004887433 -0.0003975764 0.0001618672 -0.0001879275 -0.0062730356 -0.0000308570 0.0000117834 -0.0002004437 0.0002691400 -0.0002665169 tang*gmat*told is -0.990662384 tcov is -0.0005208397 -0.0023623074 -0.0043234246 -0.0018708686 -0.0073275905 0.0341074090 0.1198053307 -0.1790885608 0.1296940322 -0.2523410166 0.4040417158 -0.1868759663 -0.8378249565 -0.2993354385 -0.0915639415 1.0971476858 0.7771269901 -0.0840994976 -2.2279733010 -0.7186656583 0.0147488166 -0.2378216715 0.9253528575 0.1074011934 -0.1169196812 0.0276620182 -0.0051427800 0.0366167531 0.4474015148 -0.1532950239 1.4264357832 -1.4947176578 0.0302289166 -0.0637525338 -0.2981497148 0.0728477618 -0.2484499372 0.1648210733 -0.1413329744 0.0949081535 0.0196092327 -0.0620704977 0.1733887756 3.7597084840 0.0362804890 -0.0261954710 -0.7745537354 -0.1515634901 0.1041586274 0.4147033652 -0.0422890333 -0.0388657485 0.6466177437 0.1084810909 -0.1769581273 0.3262036724 0.3399963686 -0.0426845362 delta von pred-step 0.00413686213 step-norm of corrector 0.0127821934 dstep is 0.0000423130 0.0000408122 -0.0001190651 -0.0000114590 -0.0004226424 -0.0000425320 0.0001838355 0.0003003179 -0.0000502171 0.0000048037 0.0001751164 0.0003878222 -0.0001534768 0.0007492527 0.0003446421 0.0006022744 -0.0015145440 0.0003343761 0.0006613446 0.0000371275 -0.0000299220 0.0002186176 0.0013716718 0.0000007217 -0.0001877863 -0.0000668441 0.0000671556 -0.0007326626 0.0009135789 0.0000591080 0.0001793945 -0.0000705455 -0.0000909299 0.0002491810 -0.0001735100 -0.0000441099 0.0000048858 -0.0001816550 0.0000110319 -0.0000854301 -0.0002235810 0.0001284942 -0.0002069199 0.0012460385 0.0000135821 0.0003209372 0.0009993256 0.0000568061 -0.0001949742 0.0002197847 -0.0000276871 0.0000119838 0.0005430304 -0.0000122076 0.0001666747 0.0003118204 0.0001491647 0.0000574819 dNewtonStep norm whould be: 17.1297603 +++++++++++++++++++++++++++++++++++++++ Step LA = 11 svd of hessian smallest SVD of hessian is 3.74210474E-05 Product of SVD of hessian is 1.58889295E-37 vector of singular values of hessian 1.3248300150 1.2103845124 0.9931775924 0.8260978534 0.8131453845 0.7225586415 0.6035666728 0.5557353639 0.5462942261 0.5368392925 0.5225265230 0.4968939363 0.4950543394 0.4889369529 0.4659128829 0.4374954294 0.4131726980 0.4063455203 0.4085160118 0.4021909605 0.3945905215 0.3938611756 0.3901949567 0.3815204369 0.3790291955 0.3675172356 0.3731398773 0.3775993335 0.3291139863 0.3470910197 0.3532890109 0.3542694338 0.3547727493 0.3088610610 0.2862256232 0.2755195335 0.2739455741 0.2652399598 0.2630103812 0.2625327925 0.2341051217 0.2117467274 0.2101510151 0.2054623504 0.1878307271 0.1819451122 0.1502791327 0.1397596133 0.1425647896 0.0986327209 0.0956925995 0.0829409822 0.0586510575 0.0271865109 0.0282132258 0.0119272518 0.0061023158 0.0000374210 0.0012663993 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00612520887 Product of SVD of ginv(i,i) is 2.62742267E-14 vector of singular values 2.6594839824 2.1672043097 1.6572172941 0.7947502654 0.3262521467 7.3296451961 5.2710151063 4.5950718739 4.1248352070 3.8306568180 3.7104833844 3.3805516988 3.2215159791 3.0701328848 2.9562681729 2.7878369092 2.7340916395 2.6480602581 2.3638297072 2.0527148807 1.9227142874 1.7211704000 1.6028036747 1.3909939542 1.1508569783 0.9770349497 0.9009896934 0.8665702687 0.7216861109 0.6568604552 0.6040116771 0.5691232979 0.5093525127 0.4667215643 0.4507921046 0.4193543084 0.4116798167 0.3131818087 0.3011675704 0.2656224089 0.2540467217 0.2524403495 0.2497169349 0.2301678706 0.1978437124 0.1931768950 0.1946527499 0.1647716287 0.1740698207 0.1026707889 0.1083511134 0.0811488720 0.0645009244 0.0530597068 0.0368323131 0.0274076500 0.0061252089 0.0143228015 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 11 ITall = 26+ 2 X is 1.0824228692 1.5071448723 109.1924859791 1.2325989521 120.3407924023 1.0815072184 108.6196252567 -52.6042581611 1.0808022768 113.1419405796 -173.8246003192 1.3506845068 115.6700891342 -116.5467702475 1.4580073806 127.1349309389 183.4234569503 1.5346449739 104.6944687389 165.5542022872 1.2349091032 119.4820448885 29.8855246948 1.0885182191 109.6854202344 -80.6711210372 0.9953299904 119.1054345906 9.6738539348 1.5309763641 113.2295934853 40.6422669513 1.0758791443 109.4937448974 -56.7594408612 1.0839958004 110.7821965659 -175.5487010683 1.0830662466 111.0265238845 62.8445778745 1.3429318563 118.0910790689 -150.3996422894 1.4558894772 123.0906559599 178.6022089477 1.0820116205 110.7107288383 120.4377631162 0.9893796734 119.3696139333 2.9901392362 1.0766285571 108.7080309552 0.6280265808 1.0839736641 110.2612706159 told is read 0.0001036454 0.0011028432 -0.0013878210 -0.0009018405 -0.0035397540 -0.0000870233 -0.0003903727 0.0010182466 -0.0001524999 0.0017943328 0.0002555966 0.0019611765 -0.0033517298 0.0021887867 0.0057960142 0.0174052327 -0.0102578536 0.0017783784 -0.0092411326 -0.1020086831 0.0008440486 -0.0106075133 0.1461248807 -0.0001346659 -0.0042293929 -0.1197914471 0.0000645221 -0.0083970996 -0.0039237801 -0.0044902152 0.0125477612 -0.1181321754 -0.0009565112 0.0056812819 -0.0228339476 0.0005516239 -0.0093235751 -0.0263330062 0.0003125256 0.0047378042 -0.0272724759 -0.0012471602 0.0090403647 0.1488131880 0.0000664252 -0.0002431358 0.0040631520 0.0001200262 -0.0004887433 0.0003975764 -0.0001618672 0.0001879275 0.0062730356 0.0000308570 -0.0000117834 0.0002004437 -0.0002691400 0.0002665169 Cartesian Rs * told = -0.196524225 energy= -492.632173 gradient is -0.0000003000 -0.0000015000 -0.0000004000 0.0000001000 0.0000037000 -0.0000198000 0.0007220000 0.0003405000 0.0003067000 -0.0006961000 0.0011538000 0.0002467000 0.0011033000 -0.0024203000 -0.0002562000 -0.0017266000 -0.0015752000 0.0003720000 -0.0009602000 -0.0074522000 0.0000701000 0.0000826000 0.0007064000 0.0002646000 0.0003504000 -0.0003946000 0.0001543000 0.0000228000 0.0033470000 -0.0008030000 -0.0015297000 -0.0035999000 0.0001359000 -0.0007997000 -0.0003982000 -0.0000927000 -0.0000686000 0.0002143000 -0.0002453000 -0.0002745000 -0.0006607000 0.0006184000 -0.0021986000 0.0044118000 0.0003154000 0.0019959000 -0.0033996000 -0.0001114000 0.0002483000 0.0004400000 -0.0000465000 -0.0000566000 0.0002378000 0.0000282000 0.0000574000 0.0000173000 0.0011060000 -0.0004325000 Diag of Hessian is 0.3782472000 0.3312275000 0.2557819000 0.8027733000 0.6555940000 0.3805862000 0.2576149000 0.2028723000 0.3798792000 0.2735792000 0.1953137000 0.5323515000 0.6961244000 0.1466571000 0.3940714000 0.5996284000 0.0776868000 0.3185330000 0.7261149000 0.3727579000 0.7895751000 0.7540127000 0.1696794000 0.3564231000 0.3102835000 0.2493525000 0.5271265000 0.3417012000 0.0600557000 0.3136922000 0.5982847000 0.3667672000 0.3967669000 0.2761987000 0.2232489000 0.3704115000 0.2658799000 0.2152262000 0.3749260000 0.2654788000 0.2064838000 0.5539995000 0.7595193000 0.1467379000 0.3860574000 0.4425575000 0.0561825000 0.3744029000 0.2969944000 0.2093769000 0.5516408000 0.3191182000 0.0409847000 0.3944670000 0.2929723000 0.2176168000 0.3700330000 0.3008662000 PES Cartesian grad norm 0.0119728831 projected Cart. grad norm 0.0100457176 ( point ) in bohr,radian 2.0454833571 2.8480918510 1.9057683988 2.3292751052 2.1003430519 2.0437530274 1.8957700930 -0.9181175055 2.0424208805 1.9746993852 -3.0338115965 2.5524245265 2.0188239015 -2.0341248734 2.7552354227 2.2189231392 3.2013432492 2.9000595262 1.8272631881 2.8894659204 2.3336406593 2.0853550803 0.5216008046 2.0570019024 1.9143717245 -1.4079766734 1.8809016219 2.0787819906 0.1688406025 2.8931268564 1.9762292170 0.7093413738 2.0331175057 1.9110263588 -0.9906391246 2.0484557671 1.9335140827 -3.0639028312 2.0466991645 1.9377783988 1.0968448009 2.5377741361 2.0610781470 -2.6249689518 2.7512331642 2.1483372249 3.1171965975 2.0447062095 1.9322667355 2.1020355101 1.8696571492 2.0833927900 0.0521877748 2.0345336910 1.8973130635 0.0109611316 2.0484139356 1.9244222097 ginv I,I is 2.0000001035 1.9999999785 0.8374304946 1.9999999894 0.7674774325 2.0000002236 0.8350857864 1.7265823103 1.9999997639 0.8611308072 1.0670606953 1.9999999183 0.6727292242 1.1114666704 2.0000000496 0.7421353010 0.7569010357 1.9999999153 0.5647542509 0.8626970813 1.9999998418 0.7504941370 1.3835295363 1.9999998569 0.8550043125 1.6950577865 2.0000000104 1.0749532373 2.1776382218 2.0000001626 0.6013623433 1.7559467573 2.0000000664 0.8362524619 1.3529504933 1.9999998951 0.8353090667 0.8545013877 2.0000000504 0.8375758522 1.3503684474 2.0000000892 0.6763077591 0.7487565097 2.0000002173 0.7311630537 0.6904711384 2.0000001671 0.8683329500 1.2487379199 2.0000001469 1.0894198340 2.2995864429 2.0000001597 0.8620004525 1.9522564745 1.1155472851 0.8606360624 gmat I,I is 0.5860832137 0.8643582835 1.7989082818 0.6190961876 1.8957827846 0.8298431736 2.7387958974 2.1074773447 0.8372029753 2.8001447416 1.6360629305 2.0111010900 23.2395780585 3.1558009822 2.4973890370 36.7981690669 11.5901901250 4.1942973005 73.3471330802 31.7758000852 0.9387703914 5.0970892390 3.7379719216 0.9488673321 3.7965458017 3.3519228346 0.9277860134 3.3109874303 2.4447297713 2.9690416498 29.0233968030 23.6692604464 0.9313016885 3.6309693482 3.0250187993 0.9045388626 3.6613847157 3.1619215671 0.8669402913 3.8811152789 3.3455157454 3.4607083184 46.1279723548 19.1323171703 3.0973404146 23.5193025461 16.3091251281 0.9077125134 3.6643581033 3.2776033079 0.9219182873 3.2555185885 2.4003026515 0.8742284209 3.9144247276 3.2882486693 3.6210976437 3.7663253326 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000001 1.0000000000 1.0000000001 1.0000000000 1.0000000002 0.9999999997 0.9999999999 1.0000000000 0.9999999998 0.9999999998 1.0000000009 1.0000000000 0.9999999997 1.0000000018 0.9999999992 1.0000000006 1.0000000011 1.0000000008 1.0000000001 1.0000000005 1.0000000001 1.0000000000 1.0000000001 1.0000000000 1.0000000000 1.0000000002 0.9999999999 1.0000000001 1.0000000001 0.9999999983 0.9999999999 1.0000000001 0.9999999999 1.0000000000 1.0000000004 0.9999999998 0.9999999999 0.9999999999 0.9999999996 0.9999999996 1.0000000005 1.0000000000 1.0000000000 1.0000000029 1.0000000000 1.0000000002 0.9999999998 0.9999999999 1.0000000000 1.0000000002 1.0000000001 1.0000000000 0.9999999998 1.0000000002 0.9999999999 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000004 -0.0000000001 0.0000000002 -0.0000000002 0.0000000004 0.0000000020 -0.0000000002 0.0000000003 -0.0000000023 0.9999999992 -0.0000000002 0.0000000046 -0.0000000008 0.0000000001 0.0000000002 -0.0000000002 0.0000000000 0.0000000001 -0.0000000003 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000003 0.0000000010 -0.0000000002 -0.0000000003 0.0000000000 -0.0000000001 0.0000000000 -0.0000000002 0.0000000001 -0.0000000001 0.0000000000 0.0000000002 -0.0000000032 -0.0000000005 -0.0000000001 0.0000000019 0.0000000009 0.0000000001 -0.0000000004 0.0000000002 0.0000000000 -0.0000000002 0.0000000000 -0.0000000001 0.0000000002 0.0000000002 -0.0000000001 -0.0000000001 PES full grad-metric norm 0.0031469581 metric norm of rsel befor normalization 2.06997418 rgeq(I,I) is -0.1170788688 -0.1276033658 0.0186714444 -0.2594705535 -0.0551809589 -0.1254813589 0.1266730659 -0.0497025955 -0.1175732899 -0.0199851949 -0.0169411311 -0.1767344965 0.1577270406 0.0077623673 -0.0857400881 0.0200875160 -0.0029943027 -0.0551270578 -0.0006538541 -0.0597513833 -0.1672670405 -0.0170001679 -0.0353913275 -0.1180875912 -0.0073054641 0.0084882646 -0.1820561568 0.0045048049 0.0071828817 -0.0835048468 -0.0155008399 0.1008159429 -0.1146479304 0.0479374269 -0.0701271381 -0.1061252529 0.0025843896 -0.0739080795 -0.1086890561 -0.0433283414 -0.0033972651 -0.1064531497 0.0214534806 0.0046133640 -0.0953051029 -0.0079364260 -0.0238785439 -0.1238074579 -0.0440320764 0.0125618361 -0.1724097173 0.0080037100 0.0048347636 -0.1245856189 -0.0400300303 -0.1191985522 -0.1022725287 projected rgnorm 8.01302549E-06 tang is -0.0001085538 -0.0011012812 0.0013718240 0.0009017570 0.0035184519 0.0000892716 0.0003886443 -0.0010093827 0.0001504338 -0.0017718557 -0.0002846385 -0.0019741268 0.0033480466 -0.0021450166 -0.0057878441 -0.0174005663 0.0098479601 -0.0017767188 0.0091651011 0.1025995134 -0.0008335447 0.0105830639 -0.1459142044 0.0001369553 0.0042319725 0.1203707645 -0.0000745371 0.0083526537 0.0038003407 0.0044791447 -0.0125212001 0.1187245003 0.0009587781 -0.0056870689 0.0230813434 -0.0005439040 0.0093383853 0.0265931696 -0.0003091478 -0.0047242460 0.0275199083 0.0012293034 -0.0090149791 -0.1484526771 -0.0000649374 0.0002315962 -0.0041921729 -0.0001198843 0.0004951211 -0.0003849993 0.0001589574 -0.0001827470 -0.0064074451 -0.0000376023 0.0000252782 -0.0002156767 0.0002640043 -0.0002917430 tang*gmat*told is -1.00005617 tcov is -0.0005108584 -0.0023396030 -0.0042797814 -0.0018603135 -0.0072784918 0.0343239439 0.1192002020 -0.1789379673 0.1295141177 -0.2516396936 0.4044420871 -0.1849562772 -0.8294078107 -0.3017128049 -0.0907850741 1.0895308702 0.7782166942 -0.0832575778 -2.2159271738 -0.7216892587 0.0149480155 -0.2372261828 0.9249627367 0.1075568693 -0.1161379584 0.0271212826 -0.0047522872 0.0357995290 0.4497591321 -0.1542590129 1.4218795179 -1.4949415069 0.0302079425 -0.0644771992 -0.2989315424 0.0725368946 -0.2481915910 0.1632669572 -0.1412701068 0.0939409678 0.0176895285 -0.0599608308 0.1629530664 3.7601422416 0.0362763135 -0.0166646921 -0.7756082232 -0.1510857887 0.1032520304 0.4153464578 -0.0423003905 -0.0392106689 0.6457542526 0.1078838644 -0.1759940189 0.3263180195 0.3415710496 -0.0439392755 Convergence (no ERROR) - go to next Pred, LA= 11 Energy at pes(x*) = -4.92632173E+02 ch2 1.08242287 cc3 1.50714487 cch3 109.192486 oc4 1.23259895 occ4 120.340792 hc5 1.08150722 hcc5 108.619625 dih5 -52.6042582 hc6 1.08080228 hcc6 113.141941 dih6 -173.8246 nc7 1.35068451 ncc7 115.670089 dih7 -116.54677 cn8 1.45800738 cnc8 127.134931 dih8 183.423457 cc9 1.53464497 ccn9 104.694469 dih9 165.554202 oc10 1.2349091 occ10 119.482045 dih10 29.8855247 hc11 1.08851822 hcn11 109.68542 dih11 -80.671121 hn12 0.99532999 hnc12 119.105435 dih12 9.67385393 cc13 1.53097636 ccn13 113.229593 dih13 40.642267 hc14 1.07587914 hcc14 109.493745 dih14 -56.7594409 hc15 1.0839958 hcc15 110.782197 dih15 -175.548701 hc16 1.08306625 hcc16 111.026524 dih16 62.8445779 nc17 1.34293186 ncc17 118.091079 dih17 -150.399642 cn18 1.45588948 cnc18 123.090656 dih18 178.602209 hc19 1.08201162 hcn19 110.710729 dih19 120.437763 hn20 0.989379673 hnc20 119.369614 dih20 2.99013924 hc21 1.07662856 hcn21 108.708031 dih21 0.628026581 hc22 1.08397366 hcn22 110.261271 new step of NewtonTrajectory: Predictor energy before predictor -492.632173 in a.u. absolute in kcal to global Min: 3.13241386 guess point of predictor ch2 1.0824264203 cc3 1.5069876288 cch3 109.1691236760 oc4 1.2327992392 occ4 120.3497538194 hc5 1.0814840027 hcc5 108.6344746323 dih5 -52.6128686819 hc6 1.0807919554 hcc6 113.1545091231 dih6 -173.8665317543 nc7 1.3505660375 ncc7 115.7310798140 dih7 -116.5125191789 cn8 1.4585522244 cnc8 127.1153143079 dih8 182.9835096698 cc9 1.5343242423 ccn9 105.1543895412 dih9 161.0272602345 oc10 1.2348428397 occ10 119.4388395589 dih10 34.5293016395 hc11 1.0880253388 hcn11 109.4550195045 dih11 -85.2399904024 hn12 0.9951379074 hnc12 119.0326927971 dih12 8.9428808009 cc13 1.5311322102 ccn13 113.2239812534 dih13 35.9078489240 hc14 1.0762537299 hcc14 109.5007384386 dih14 -56.7696466801 hc15 1.0839459306 hcc15 110.7069532893 dih15 -175.5507005491 hc16 1.0828266277 hcc16 111.0731441848 dih16 62.8837373286 nc17 1.3428757821 ncc17 118.0627403928 dih17 -145.8460050659 cn18 1.4557015386 cnc18 123.0744005248 dih18 178.7423952141 hc19 1.0820513924 hcn19 110.7027993782 dih19 120.4465660450 hn20 0.9897674129 hnc20 119.3242911596 dih20 2.9336246771 hc21 1.0766602264 hcn21 108.7187068621 dih21 0.6436058536 hc22 1.0839242276 hcn22 110.2851660480 Node 12 ITall 29 30 12 0.000100000012 29 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 12 svd of hessian smallest SVD of hessian is 4.90597468E-05 Product of SVD of hessian is 2.13429144E-37 vector of singular values of hessian 1.4431637223 1.2357960055 0.9790575818 0.8271723912 0.8069328611 0.7325527018 0.6017561974 0.5590897232 0.5461022797 0.5339670265 0.5226699909 0.4952917822 0.4932819227 0.4892949967 0.4661940523 0.4368336697 0.4132313678 0.4083154204 0.4062569891 0.4015202869 0.3944946211 0.3937891485 0.3888285060 0.3814649057 0.3791195399 0.3675604205 0.3768040481 0.3738739716 0.3293160902 0.3472920430 0.3529108308 0.3541921193 0.3549748973 0.3098861532 0.2859264615 0.2774651874 0.2748113080 0.2652975121 0.2626321897 0.2632493370 0.2366114400 0.2120963368 0.2097014832 0.2067682409 0.1879771155 0.1818909639 0.1512671538 0.1396613203 0.1423733126 0.0982002682 0.0902982144 0.0829016500 0.0590429895 0.0265913501 0.0289858410 0.0142268892 0.0000490597 0.0048950847 0.0059511152 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00631348693 Product of SVD of ginv(i,i) is 2.32752143E-14 vector of singular values 2.6594276159 2.1672001727 1.6572685286 0.7946629023 0.3262399108 7.3539932067 5.2659021140 4.5428261567 4.1512682694 3.8238477497 3.7148247942 3.3837312800 3.2105621600 3.0712996573 2.9521810694 2.7890872753 2.6553034267 2.7321176182 2.3599628456 2.0544238415 1.9176409668 1.7232381276 1.5867297179 1.4025568954 1.1505942475 0.9717857621 0.9010683264 0.8658378063 0.7201251800 0.6563451247 0.6066816052 0.5684274362 0.5078304235 0.4671554344 0.4491225160 0.4183998719 0.4128621446 0.3134311535 0.3005547741 0.2660046930 0.2308922326 0.2540910162 0.2518848819 0.2489601990 0.1971038102 0.1953016041 0.1814002936 0.1621098067 0.1699410814 0.1110714210 0.1028281225 0.0822662707 0.0651380165 0.0532134625 0.0351788863 0.0270481466 0.0063134869 0.0140405723 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 12 ITall = 29+ 0 X is 1.0824264203 1.5069876288 109.1691236760 1.2327992392 120.3497538194 1.0814840027 108.6344746323 -52.6128686819 1.0807919554 113.1545091231 -173.8665317543 1.3505660375 115.7310798140 -116.5125191789 1.4585522244 127.1153143079 182.9835096698 1.5343242423 105.1543895412 161.0272602345 1.2348428397 119.4388395589 34.5293016395 1.0880253388 109.4550195045 -85.2399904024 0.9951379074 119.0326927971 8.9428808009 1.5311322102 113.2239812534 35.9078489240 1.0762537299 109.5007384386 -56.7696466801 1.0839459306 110.7069532893 -175.5507005491 1.0828266277 111.0731441848 62.8837373286 1.3428757821 118.0627403928 -145.8460050659 1.4557015386 123.0744005248 178.7423952141 1.0820513924 110.7027993782 120.4465660450 0.9897674129 119.3242911596 2.9336246771 1.0766602264 108.7187068621 0.6436058536 1.0839242276 110.2851660480 IFLAG is 0 told is read 0.0001085538 0.0011012812 -0.0013718240 -0.0009017570 -0.0035184519 -0.0000892716 -0.0003886443 0.0010093827 -0.0001504338 0.0017718557 0.0002846385 0.0019741268 -0.0033480466 0.0021450166 0.0057878441 0.0174005663 -0.0098479601 0.0017767188 -0.0091651011 -0.1025995134 0.0008335447 -0.0105830639 0.1459142044 -0.0001369553 -0.0042319725 -0.1203707645 0.0000745371 -0.0083526537 -0.0038003407 -0.0044791447 0.0125212001 -0.1187245003 -0.0009587781 0.0056870689 -0.0230813434 0.0005439040 -0.0093383853 -0.0265931696 0.0003091478 0.0047242460 -0.0275199083 -0.0012293034 0.0090149791 0.1484526771 0.0000649374 -0.0002315962 0.0041921729 0.0001198843 -0.0004951211 0.0003849993 -0.0001589574 0.0001827470 0.0064074451 0.0000376023 -0.0000252782 0.0002156767 -0.0002640043 0.0002917430 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.197541436 energy= -492.630743 gradient is 0.0000136000 0.0000180000 0.0000639000 0.0006521000 0.0054354000 -0.0000111000 0.0007146000 0.0003276000 0.0002702000 -0.0007036000 0.0010553000 -0.0017334000 0.0067109000 -0.0038636000 -0.0022097000 -0.0121088000 -0.0033846000 0.0007075000 0.0066675000 -0.0104871000 0.0000282000 0.0025021000 0.0016509000 0.0000581000 -0.0001733000 -0.0001066000 0.0000874000 -0.0005469000 0.0033477000 -0.0011666000 -0.0066679000 -0.0031296000 0.0013863000 -0.0023014000 -0.0007993000 -0.0002944000 0.0011112000 0.0005427000 -0.0003705000 -0.0006772000 0.0004164000 0.0004161000 -0.0046392000 0.0038298000 0.0003236000 0.0020093000 -0.0032231000 -0.0001189000 0.0002272000 0.0004321000 0.0006371000 -0.0005589000 0.0000294000 0.0000242000 0.0001101000 0.0000375000 0.0010571000 -0.0003767000 Diag of Hessian is 0.3782628000 0.3313047000 0.2558398000 0.8005311000 0.6773125000 0.3806767000 0.2576267000 0.2028036000 0.3798877000 0.2736102000 0.1951224000 0.5347503000 0.7177684000 0.1445805000 0.3966846000 0.6641915000 0.0722615000 0.3168929000 0.6815230000 0.3883586000 0.7907618000 0.7297118000 0.1696954000 0.3572435000 0.3112860000 0.2507897000 0.5284743000 0.3379885000 0.0591182000 0.3131856000 0.6448302000 0.3780489000 0.3962673000 0.2807394000 0.2235040000 0.3703564000 0.2653464000 0.2177550000 0.3754023000 0.2648795000 0.2067755000 0.5537044000 0.7749023000 0.1478142000 0.3863493000 0.4418801000 0.0564721000 0.3742816000 0.2969974000 0.2093755000 0.5504385000 0.3211432000 0.0424650000 0.3943705000 0.2929284000 0.2176552000 0.3701280000 0.3006150000 PES Cartesian grad norm 0.0235091537 projected Cart. grad norm 0.0221913213 ( point ) in bohr,radian 2.0454900677 2.8477947037 1.9053606497 2.3296535931 2.1004994581 2.0437091561 1.8960292635 -0.9182677874 2.0424013758 1.9749187477 -3.0345434381 2.5522006519 2.0198883896 -2.0335270795 2.7562650286 2.2185807644 3.1936647206 2.8994534311 1.8352903204 2.8104558766 2.3335154394 2.0846010051 0.6026500020 2.0560704933 1.9103504732 -1.4877184869 1.8805386375 2.0775124068 0.1560827146 2.8934213630 1.9761312651 0.6267101910 2.0338253701 1.9111484191 -0.9908172498 2.0483615269 1.9322008397 -3.0639377288 2.0462463503 1.9385920766 1.0975282623 2.5376681712 2.0605835438 -2.5454929893 2.7508780116 2.1480535141 3.1196433094 2.0447813675 1.9321283403 2.1021891502 1.8703898708 2.0826017583 0.0512014096 2.0345935374 1.8974993933 0.0112330412 2.0483205141 1.9248392636 ginv I,I is 2.0000001527 2.0000000369 0.8373580150 1.9999999684 0.7674409573 1.9999999997 0.8352560856 1.7271415202 2.0000001808 0.8612760658 1.0670594495 1.9999998923 0.6731213063 1.1123024985 2.0000000669 0.7418657527 0.7559670452 2.0000000284 0.5665875275 0.8693888982 1.9999999851 0.7504772575 1.3780550220 1.9999999274 0.8539081062 1.6462335584 2.0000000359 1.0748199365 2.1779879374 2.0000000214 0.6010473162 1.7815100661 2.0000000102 0.8358551908 1.3521329372 1.9999999693 0.8348831680 0.8536608775 2.0000001534 0.8380095620 1.3511000066 2.0000000619 0.6763467478 0.7606411000 1.9999998708 0.7312158763 0.6903866474 2.0000002236 0.8683315443 1.2482717103 2.0000001360 1.0886347535 2.2954647190 2.0000001800 0.8621145755 1.9520436318 1.0815554332 0.8618524085 gmat I,I is 0.5860400539 0.8643145108 1.7991698580 0.6191270110 1.8958208023 0.8276973012 2.7329142335 2.1224280140 0.8369459473 2.7958979104 1.6505822641 1.9771082746 22.8488194681 3.1456535455 2.4844486387 35.9269898921 11.8123246573 4.2259802381 72.2266401484 31.9914348348 0.9392155278 5.0961439761 3.7566598237 0.9507996395 3.7956238673 3.3582497592 0.9278525992 3.3028643084 2.4496092176 2.9497359709 28.9326983838 23.9320668594 0.9313639005 3.6283928576 3.0307084877 0.9043003094 3.6543253883 3.1732190402 0.8683144260 3.8795251504 3.3423916665 3.4315216327 45.3277022685 19.4217972344 3.1465254756 22.9895923623 16.7921634587 0.9110814945 3.6858546468 3.3081586638 0.9226155115 3.2619989602 2.4149520790 0.8743632031 3.9160955346 3.3419726862 4.1015014103 3.7474118139 ginv*gmat I,I is 1.0000000000 1.0000000001 1.0000000001 1.0000000000 1.0000000000 1.0000000000 1.0000000003 0.9999999999 1.0000000000 0.9999999999 0.9999999999 0.9999999998 0.9999999997 1.0000000000 1.0000000000 0.9999999992 1.0000000001 1.0000000000 1.0000000009 1.0000000004 0.9999999999 1.0000000003 1.0000000002 1.0000000001 1.0000000000 1.0000000002 0.9999999999 0.9999999995 1.0000000000 1.0000000000 0.9999999987 1.0000000013 1.0000000001 0.9999999997 0.9999999999 1.0000000000 1.0000000000 1.0000000001 1.0000000001 0.9999999997 1.0000000000 1.0000000005 1.0000000034 1.0000000007 1.0000000001 1.0000000003 1.0000000003 0.9999999999 0.9999999998 1.0000000000 1.0000000000 0.9999999998 1.0000000000 0.9999999999 1.0000000000 1.0000000004 1.0000000001 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 0.0000000001 -0.0000000001 -0.0000000006 0.0000000002 -0.0000000003 0.0000000013 1.0000000001 0.0000000004 -0.0000000038 0.0000000024 -0.0000000001 -0.0000000002 -0.0000000001 0.0000000000 0.0000000002 -0.0000000001 0.0000000000 0.0000000004 -0.0000000001 0.0000000001 -0.0000000019 -0.0000000022 0.0000000001 -0.0000000003 0.0000000000 -0.0000000001 0.0000000004 0.0000000004 -0.0000000001 0.0000000002 -0.0000000004 -0.0000000001 0.0000000039 -0.0000000004 0.0000000003 -0.0000000019 0.0000000000 0.0000000000 0.0000000002 -0.0000000003 0.0000000000 0.0000000003 0.0000000000 0.0000000001 -0.0000000001 0.0000000000 -0.0000000001 0.0000000004 PES full grad-metric norm 0.00829541427 metric norm of rsel befor normalization 2.07792869 rgeq(I,I) is -0.1169460126 -0.1275813379 0.0186557602 -0.2571375707 -0.0572303709 -0.1254950850 0.1266855713 -0.0495732592 -0.1175920825 -0.0200612795 -0.0169478453 -0.1784411968 0.1627874946 0.0070321020 -0.0852286147 0.0221426002 -0.0056231637 -0.0583924325 -0.0003140289 -0.0675619091 -0.1678662691 -0.0209610361 -0.0328675730 -0.1185698238 -0.0070116579 0.0082874827 -0.1809224068 0.0048575674 0.0067351695 -0.0827771831 -0.0150396768 0.1064284555 -0.1141502282 0.0487395854 -0.0690754081 -0.1061716429 0.0022492993 -0.0744842741 -0.1085419025 -0.0430462354 -0.0035313940 -0.1061655780 0.0248117181 0.0045889407 -0.0953292925 -0.0074670365 -0.0240286485 -0.1237591042 -0.0440901366 0.0123594444 -0.1718129747 0.0075428963 0.0046500782 -0.1245595039 -0.0400262250 -0.1193363571 -0.1051984079 rgrad is -0.0023408613 -0.0007760796 -0.0003434774 0.0039584343 0.0000011229 0.0002984326 -0.0022156178 0.0010575895 -0.0017080628 -0.0003898478 -0.0049069953 0.0013085312 0.0010784780 -0.0014145456 0.0008156570 -0.0011418728 -0.0000120184 0.0015213925 0.0007903943 0.0004042141 -0.0008145007 0.0013622592 -0.0006749672 0.0011641369 0.0009886023 0.0010840203 0.0004407153 -0.0012628515 0.0018547535 -0.0009213538 0.0010987461 0.0022131343 -0.0009353766 -0.0009859762 0.0006762297 0.0003164563 0.0010739430 -0.0015862013 0.0008782439 0.0000838709 -0.0009639454 0.0010666378 0.0006785184 0.0001884982 0.0001099667 0.0001511593 -0.0000003668 0.0000273030 0.0001194462 0.0007966205 -0.0000238921 0.0002774521 0.0000133512 -0.0000723572 0.0001814132 -0.0000478926 0.0000711533 projected rgnorm 0.00969384076 tang is -0.0001921770 -0.0012152006 0.0030307842 0.0011038055 0.0032681467 0.0001841160 -0.0006028428 -0.0005207866 0.0002658113 -0.0025786581 0.0021975432 -0.0017580654 0.0043019453 -0.0056291164 -0.0054911020 -0.0206377277 0.0322680172 -0.0015137358 0.0076292447 0.1230576553 -0.0007616145 0.0111629290 -0.1404865788 0.0005960263 0.0073196527 0.1431464249 0.0000692252 0.0091844540 0.0366459461 0.0046323375 -0.0160650197 0.1425352472 0.0009094832 -0.0080742470 0.0342204181 -0.0003472950 0.0109062242 0.0404839327 0.0001440086 -0.0062398146 0.0402605468 0.0011576101 -0.0096401932 -0.1415432275 -0.0000132878 0.0010946188 -0.0103678261 -0.0002026081 0.0008704137 0.0002645275 -0.0000412225 -0.0008202556 -0.0028804484 -0.0000069432 0.0004036110 -0.0001218477 0.0008743226 -0.0011620202 tang*gmat*told is -1.00105912 tcov is -0.0010124320 -0.0031805939 -0.0070200983 -0.0020935320 -0.0079488502 0.0127747803 0.1905066254 -0.0969814681 0.1326310969 -0.2830533832 0.3980562346 -0.1719332908 -0.8280039284 -0.3432448412 -0.0746314203 1.1135696873 0.5086482932 -0.0844332744 -2.3071227108 -0.5866602388 0.0140533224 -0.2350653290 0.8586274563 0.0978737579 -0.1284018690 0.0157957791 -0.0050358680 0.0346492621 0.4508525411 -0.1209256976 1.5796430952 -1.7681719766 0.0388758600 -0.0564102445 -0.3794916624 0.0818981567 -0.2647954240 0.1342647223 -0.1517675546 0.1545574868 -0.0345897773 -0.0500152499 0.1403453681 3.6296154040 0.0407224716 -0.0064267504 -0.7187338067 -0.1432964332 0.0758172654 0.3875416890 -0.0396339580 -0.0401657986 0.6136831272 0.1048199394 -0.1805158829 0.3303950576 0.3671996769 -0.0201372583 delta von pred-step 0.085725355 step-norm of corrector 0.248197064 dstep is -0.0000210661 0.0009210408 -0.0002989928 -0.0010024848 -0.0010914537 0.0000105714 -0.0004008538 0.0002956778 0.0000038545 0.0007042724 0.0002101097 0.0008116121 -0.0032756584 0.0002587528 0.0020133685 0.0100840063 0.0011306691 0.0009426144 -0.0145156624 0.0168693451 0.0006331738 -0.0058905286 0.0051092289 0.0006267995 0.0012834398 0.0075664604 0.0001750937 -0.0031912146 0.0063669330 -0.0028930028 0.0077797491 0.0114723030 -0.0011350665 0.0034323898 -0.0157262067 0.0004691201 -0.0044360890 -0.0185638101 0.0005643945 0.0023140971 -0.0193719178 -0.0008673193 0.0061387896 0.0106810752 0.0003695827 -0.0004981324 -0.0036371895 -0.0000544886 -0.0001180718 -0.0004704156 -0.0007271800 0.0008570702 -0.0003219979 -0.0000312442 -0.0005868044 -0.0002772718 0.0001284429 -0.0002256722 dNewtonStep norm whould be: 4.20066162 +++++++++++++++++++++++++++++++++++++++ Step LA = 12 svd of hessian smallest SVD of hessian is 6.21651307E-05 Product of SVD of hessian is 1.04724054E-37 vector of singular values of hessian 1.3394241427 1.2134206986 0.9830882035 0.8282019350 0.8111888047 0.7226924775 0.6028148829 0.5571905069 0.5380220405 0.5467747416 0.5225657596 0.4954134340 0.4940145760 0.4898394756 0.4664884911 0.4367446937 0.4132852479 0.4081166206 0.4061914991 0.4024740287 0.3945107347 0.3938326991 0.3889716588 0.3815073154 0.3790169965 0.3673145702 0.3770008592 0.3734882836 0.3283326531 0.3473891129 0.3533111263 0.3541929277 0.3551836995 0.3108856885 0.2855335344 0.2360048490 0.2762381634 0.2746292432 0.2627416196 0.2632076743 0.2652600852 0.2118055283 0.2102337181 0.2063452026 0.1876938354 0.1819822708 0.1497816764 0.1397250977 0.1424043720 0.0989992444 0.0931505414 0.0829999298 0.0592050156 0.0269509995 0.0286703973 0.0136044766 0.0000621651 0.0020979051 0.0055488094 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00627922684 Product of SVD of ginv(i,i) is 2.28434357E-14 vector of singular values 2.6585527929 2.1671732292 1.6581738706 0.7943564481 0.3261507680 7.4255291057 5.2796609130 4.5561632029 4.1373130657 3.8268256793 3.7119178285 3.3839451423 3.2095728422 3.0749201455 2.9471615338 2.7874896057 2.6599458784 2.7323885203 2.3612513928 2.0561102492 1.9165138501 1.7246238877 1.5873026216 1.4012359069 1.1497302007 0.9689249839 0.9001286687 0.8663864112 0.7192456587 0.6566316414 0.6079077643 0.5669796585 0.5077817645 0.4673347151 0.4483661307 0.4182352502 0.4125400629 0.3130129242 0.3005356264 0.2657545177 0.2308388694 0.2543265327 0.2516900999 0.2489236644 0.1970524436 0.1948423309 0.1792623880 0.1631396542 0.1683264105 0.1110769468 0.1026245667 0.0823654221 0.0647571585 0.0530078757 0.0357469191 0.0271292849 0.0062792268 0.0139497673 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 12 ITall = 29+ 1 X is 1.0824152726 1.5074750225 109.1519926518 1.2322687473 120.2872181262 1.0814895969 108.6115074015 -52.5959275910 1.0807939951 113.1948609573 -173.8544933549 1.3509955240 115.5433984098 -116.4976937337 1.4596176528 127.6930853104 183.0482922391 1.5348230522 104.3227033484 161.9938025128 1.2351779008 119.1013371293 34.8220388896 1.0883570267 109.5285551865 -84.8064641573 0.9952305630 118.8498496700 9.3076791880 1.5296012995 113.6697280412 36.5651634698 1.0756530788 109.6973998877 -57.6706919535 1.0841941782 110.4527841109 -176.6143285202 1.0831252923 111.2057321837 61.7738081948 1.3424168166 118.4144671273 -145.2340245365 1.4558971133 123.0458596404 178.5339996082 1.0820225583 110.6960343631 120.4196132193 0.9893826059 119.3733976642 2.9151755581 1.0766436927 108.6850854439 0.6277193525 1.0839921966 110.2722359826 told is read 0.0001921770 0.0012152006 -0.0030307842 -0.0011038055 -0.0032681467 -0.0001841160 0.0006028428 0.0005207866 -0.0002658113 0.0025786581 -0.0021975432 0.0017580654 -0.0043019453 0.0056291164 0.0054911020 0.0206377277 -0.0322680172 0.0015137358 -0.0076292447 -0.1230576553 0.0007616145 -0.0111629290 0.1404865788 -0.0005960263 -0.0073196527 -0.1431464249 -0.0000692252 -0.0091844540 -0.0366459461 -0.0046323375 0.0160650197 -0.1425352472 -0.0009094832 0.0080742470 -0.0342204181 0.0003472950 -0.0109062242 -0.0404839327 -0.0001440086 0.0062398146 -0.0402605468 -0.0011576101 0.0096401932 0.1415432275 0.0000132878 -0.0010946188 0.0103678261 0.0002026081 -0.0008704137 -0.0002645275 0.0000412225 0.0008202556 0.0028804484 0.0000069432 -0.0004036110 0.0001218477 -0.0008743226 0.0011620202 Cartesian Rs * told = -0.236297767 energy= -492.631038 gradient is -0.0000083000 -0.0000004000 -0.0000105000 -0.0000461000 0.0004044000 -0.0000181000 0.0006482000 0.0003098000 0.0003044000 -0.0006245000 0.0010598000 0.0000051000 0.0012985000 -0.0023957000 -0.0005215000 -0.0018205000 -0.0015825000 0.0001605000 -0.0021963000 -0.0068386000 0.0000336000 -0.0001557000 0.0006937000 0.0002560000 0.0003547000 -0.0003104000 0.0001327000 0.0001392000 0.0030483000 -0.0007302000 -0.0016774000 -0.0035721000 0.0001960000 -0.0007625000 -0.0003100000 -0.0000809000 -0.0000495000 0.0002024000 -0.0002394000 -0.0002108000 -0.0005984000 0.0005300000 -0.0021076000 0.0041378000 0.0002865000 0.0018147000 -0.0032458000 -0.0001047000 0.0001953000 0.0003667000 -0.0000481000 -0.0000974000 0.0002080000 0.0000359000 0.0000065000 0.0000413000 0.0011354000 -0.0004091000 Diag of Hessian is 0.3782705000 0.3308092000 0.2558071000 0.8038370000 0.6594985000 0.3806381000 0.2576329000 0.2029010000 0.3798772000 0.2737215000 0.1951085000 0.5317722000 0.7021100000 0.1433602000 0.3923153000 0.6131717000 0.0738315000 0.3174235000 0.7092711000 0.3847730000 0.7885377000 0.7441920000 0.1726231000 0.3565144000 0.3109055000 0.2523190000 0.5275728000 0.3428555000 0.0604523000 0.3149207000 0.5987008000 0.3673388000 0.3974057000 0.2765618000 0.2198875000 0.3699841000 0.2663649000 0.2179394000 0.3747770000 0.2647375000 0.2069812000 0.5550912000 0.7610508000 0.1470930000 0.3860237000 0.4428103000 0.0567919000 0.3743873000 0.2969699000 0.2093765000 0.5516225000 0.3193995000 0.0418060000 0.3944275000 0.2930810000 0.2177965000 0.3700253000 0.3007099000 PES Cartesian grad norm 0.0115034273 projected Cart. grad norm 0.00974884773 ( point ) in bohr,radian 2.0454690016 2.8487157446 1.9050616569 2.3286511084 2.0994080044 2.0437197276 1.8956284097 -0.9179721096 2.0424052303 1.9756230200 -3.0343333284 2.5530122640 2.0166127312 -2.0332683266 2.7582783970 2.2286647707 3.1947953897 2.9003960455 1.8207746580 2.8273252217 2.3341486133 2.0787104764 0.6077592309 2.0566972928 1.9116339130 -1.4801520265 1.8807137312 2.0743211922 0.1624496475 2.8905283602 1.9839110142 0.6381824941 2.0326903037 1.9145808089 -1.0065434565 2.0488306470 1.9277647507 -3.0825015389 2.0468107448 1.9409061737 1.0781563445 2.5368008519 2.0667223334 -2.5348119141 2.7512475943 2.1475553817 3.1160061199 2.0447268789 1.9320102685 2.1017187347 1.8696626908 2.0834588285 0.0508794118 2.0345622932 1.8969125888 0.0109557695 2.0484489570 1.9246135914 ginv I,I is 1.9999998684 1.9999998701 0.8370762377 1.9999999797 0.7673311529 1.9999999975 0.8349251607 1.7246998259 1.9999999722 0.8612933486 1.0670496596 1.9999998816 0.6718779618 1.1092669853 2.0000000134 0.7433816399 0.7660912735 1.9999999327 0.5624703506 0.8852059278 1.9999998892 0.7485187907 1.3483155729 2.0000001912 0.8535405905 1.6731118414 1.9999998393 1.0732730514 2.1600374519 2.0000000652 0.6029587184 1.8196504605 1.9999999980 0.8381514178 1.3630059267 2.0000000152 0.8338329456 0.8520623078 1.9999999033 0.8390423525 1.3693529357 2.0000001150 0.6778766397 0.7664849925 1.9999998792 0.7312700157 0.6909015645 1.9999999081 0.8682332868 1.2481197748 2.0000000702 1.0897577831 2.3139540539 1.9999997922 0.8618463152 1.9499425480 1.0738428631 0.8613611141 gmat I,I is 0.5859775540 0.8643000398 1.7998308854 0.6189402011 1.8965468326 0.8277224194 2.7332247965 2.1218937430 0.8378186865 2.7979052154 1.6474320289 1.9978735744 23.0113491825 3.1472141794 2.4936888838 36.1387720358 11.8014272607 4.2353829433 73.0197759970 32.1541595529 0.9391809964 5.1046428717 3.8009154938 0.9504038796 3.7943599350 3.3643995709 0.9277645705 3.3052632855 2.4661782186 2.9414957108 28.6448243577 23.9042997594 0.9311417313 3.6177194891 3.0176380218 0.9035477166 3.6613900545 3.1833314442 0.8673894029 3.8819423200 3.3373224749 3.4426115335 45.2064906449 19.2216431113 3.1448124271 23.0351631772 16.8384039448 0.9130110347 3.6877731816 3.3220154731 0.9231603044 3.2589486541 2.4147886945 0.8754354323 3.9192902031 3.3644647248 4.2236849845 3.7514231102 ginv*gmat I,I is 1.0000000001 1.0000000000 1.0000000000 1.0000000001 1.0000000001 1.0000000001 0.9999999998 1.0000000000 0.9999999999 0.9999999998 1.0000000001 0.9999999994 1.0000000000 0.9999999997 1.0000000000 1.0000000015 1.0000000004 0.9999999997 0.9999999963 0.9999999996 0.9999999999 1.0000000003 1.0000000004 1.0000000000 0.9999999999 0.9999999999 1.0000000001 0.9999999999 0.9999999999 0.9999999999 1.0000000014 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.9999999998 0.9999999999 0.9999999999 0.9999999999 0.9999999998 1.0000000000 1.0000000002 0.9999999996 0.9999999988 1.0000000001 1.0000000000 1.0000000006 0.9999999998 1.0000000001 0.9999999997 1.0000000000 1.0000000002 0.9999999999 1.0000000000 0.9999999997 1.0000000002 0.9999999998 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000001 -0.0000000002 0.0000000002 -0.0000000003 -0.0000000012 0.0000000002 -0.0000000003 0.0000000010 1.0000000004 -0.0000000002 -0.0000000023 0.0000000002 0.0000000000 -0.0000000004 0.0000000003 0.0000000000 0.0000000001 0.0000000003 0.0000000000 0.0000000000 -0.0000000002 0.0000000000 -0.0000000004 -0.0000000003 0.0000000000 -0.0000000001 0.0000000002 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000002 -0.0000000001 -0.0000000002 0.0000000007 -0.0000000004 -0.0000000001 -0.0000000005 -0.0000000011 -0.0000000001 0.0000000002 -0.0000000001 0.0000000000 0.0000000000 -0.0000000003 0.0000000001 0.0000000000 -0.0000000002 0.0000000001 -0.0000000002 PES full grad-metric norm 0.00301348182 metric norm of rsel befor normalization 2.05845298 rgeq(I,I) is -0.1168474362 -0.1274268803 0.0187722878 -0.2583255667 -0.0576698295 -0.1254385275 0.1263296037 -0.0496254571 -0.1176054064 -0.0199547651 -0.0169795967 -0.1770608499 0.1596792996 0.0070865583 -0.0842130461 0.0169886238 -0.0051529632 -0.0575013282 -0.0006803372 -0.0674423520 -0.1674219259 -0.0197822403 -0.0326267453 -0.1183474073 -0.0070827945 0.0083567314 -0.1818988837 0.0045194140 0.0072933653 -0.0836056475 -0.0150587593 0.1038949959 -0.1151557094 0.0494528534 -0.0687415610 -0.1059964767 0.0014552617 -0.0749324748 -0.1083651296 -0.0433902557 -0.0034172727 -0.1063233105 0.0254139331 0.0039078016 -0.0952760476 -0.0080134180 -0.0240075208 -0.1237818188 -0.0441103910 0.0125102788 -0.1724063643 0.0080214364 0.0047966043 -0.1245321157 -0.0400374158 -0.1197009942 -0.1040672172 projected rgnorm 0.000579669262 tang is -0.0001295603 -0.0011087738 0.0016646674 0.0009826487 0.0032406148 0.0000996859 0.0003092843 -0.0008864744 0.0001798967 -0.0020652116 0.0001967404 -0.0018803423 0.0031953891 -0.0023676309 -0.0056397364 -0.0182723129 0.0093715968 -0.0010999510 0.0077732686 0.1280953525 -0.0006065379 0.0102571696 -0.1327981631 0.0007065778 0.0060116627 0.1451669694 0.0000226824 0.0074717575 0.0215218471 0.0039061211 -0.0139820362 0.1438090947 0.0009890659 -0.0070994303 0.0329616379 -0.0003532095 0.0099850453 0.0378442603 0.0000929199 -0.0055194488 0.0378415457 0.0008909762 -0.0082163046 -0.1374003041 -0.0000150722 0.0002773231 -0.0006374286 -0.0001236075 0.0004239882 0.0000396793 -0.0000831834 -0.0000760226 0.0010744989 -0.0000631331 0.0002980812 -0.0000898592 0.0004120065 -0.0006678748 tang*gmat*told is -0.989291836 tcov is -0.0005812670 -0.0023653613 -0.0046169295 -0.0018392159 -0.0069818269 0.0277467293 0.1486783458 -0.1560980665 0.1379479627 -0.2726218645 0.4255406728 -0.1830150723 -0.8120987226 -0.3649813283 -0.1052789527 1.0894532742 0.7068579956 -0.1046735409 -2.4088278129 -0.9054819464 0.0162681854 -0.2448895501 0.8909731428 0.1114503899 -0.0976249833 0.0407249290 -0.0016342693 0.0485886854 0.5025125468 -0.1313280626 1.3704188736 -1.5353710163 0.0357113874 -0.0539585308 -0.3353276688 0.0706395071 -0.2274005399 0.1190190973 -0.1401559313 0.1001783739 -0.0393755446 -0.0490791903 0.0251437815 3.6253949694 0.0388890423 0.0462937383 -0.9341517447 -0.1454415792 0.0925463499 0.3758164776 -0.0422201260 -0.0520742933 0.5811799195 0.1054762841 -0.1838948346 0.3071660262 0.4184850734 -0.0674690229 delta von pred-step 0.00369832322 step-norm of corrector 0.011353779 dstep is 0.0000341310 0.0000690363 -0.0000903894 -0.0000160872 -0.0003257249 -0.0000447751 0.0002124105 0.0002751941 -0.0000369873 -0.0000285429 0.0001312470 0.0003003911 -0.0002767673 0.0006853012 0.0002984788 0.0008971572 -0.0010781559 0.0003563561 0.0005484726 -0.0013237026 -0.0000131396 0.0002199441 0.0005234576 0.0000084029 -0.0002046420 -0.0014931404 0.0000545860 -0.0007247078 0.0002913469 0.0000827964 0.0003467258 -0.0014726548 -0.0000879305 0.0002886356 -0.0007029318 -0.0000087370 -0.0000605382 -0.0005151504 -0.0000002122 -0.0000279889 -0.0005683107 0.0001016776 -0.0001513276 0.0002034956 0.0000108026 0.0001778025 0.0008922734 0.0000386226 -0.0001418250 0.0001188395 -0.0000289300 0.0000742738 0.0004981517 -0.0000034023 0.0000933275 0.0002132235 0.0001163263 0.0000686949 dNewtonStep norm whould be: 9.86632003 +++++++++++++++++++++++++++++++++++++++ Step LA = 12 svd of hessian smallest SVD of hessian is 6.9887285E-05 Product of SVD of hessian is 1.11421368E-37 vector of singular values of hessian 1.3376167483 1.2121101430 0.9827723116 0.8281539982 0.8108533520 0.7212627195 0.6026718075 0.5569481255 0.5467718861 0.5377309198 0.5224075141 0.4953314896 0.4939702769 0.4897691435 0.4664025588 0.4366125346 0.4132794135 0.4080953206 0.4061940037 0.4025553333 0.3944886889 0.3938078299 0.3888916329 0.3814554772 0.3790263713 0.3673163779 0.3768568985 0.3734351114 0.3282866402 0.3473897119 0.3532232008 0.3541685127 0.3551051350 0.3108928655 0.2854740334 0.2359433313 0.2761994245 0.2746058884 0.2627145381 0.2632581434 0.2652593339 0.2117730637 0.2102403851 0.2062866728 0.1876550854 0.1820146972 0.1497385127 0.1397291919 0.1423773723 0.0990398081 0.0931771416 0.0829983355 0.0592746553 0.0269463020 0.0286545905 0.0136085301 0.0000698873 0.0020036820 0.0055742785 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00627967618 Product of SVD of ginv(i,i) is 2.28317583E-14 vector of singular values 2.6582833350 2.1671852436 1.6584268464 0.7942385124 0.3261171870 7.4309900558 5.2798497906 4.5550044113 4.1372919989 3.8266063191 3.7120914048 3.3840330422 3.2093319801 3.0750940589 2.9470094657 2.7873525379 2.6596695219 2.7321755541 2.3615731182 2.0561224916 1.9165724195 1.7245509354 1.5866707737 1.4018027497 1.1495776960 0.9691075974 0.9001576143 0.8663680742 0.7191627246 0.6565731683 0.6079347192 0.5669892238 0.5078255271 0.4673296565 0.4482794343 0.4182150967 0.4125671344 0.3129148959 0.3005426677 0.2657290836 0.2543530963 0.2516471573 0.2489051451 0.2308588384 0.1970470241 0.1948468597 0.1792564854 0.1630943538 0.1683231350 0.1111740007 0.1026035753 0.0823695676 0.0647335337 0.0530208573 0.0357143359 0.0271293323 0.0062796762 0.0139569010 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 12 ITall = 29+ 2 X is 1.0824333339 1.5075115549 109.1468137225 1.2322602343 120.2685554613 1.0814659030 108.6236776294 -52.5801601330 1.0807744223 113.1932255702 -173.8469734550 1.3511544841 115.5275408138 -116.4584288697 1.4597756009 127.7444886303 182.9865184540 1.5350116277 104.3541285122 161.9179599425 1.2351709476 119.1139389981 34.8520307999 1.0883614733 109.5168300628 -84.8920147992 0.9952594487 118.8083269719 9.3243721333 1.5296451134 113.6895939636 36.4807865662 1.0756065480 109.7139374899 -57.7109669796 1.0841895548 110.4493155267 -176.6438444650 1.0831251800 111.2041285400 61.7412463890 1.3424706221 118.4057966925 -145.2223650980 1.4559028298 123.0560469730 178.5851231098 1.0820429965 110.6879083904 120.4264222225 0.9893672968 119.3776532416 2.9437175489 1.0766418923 108.6904327168 0.6399361590 1.0840537538 110.2761719131 told is read 0.0001295603 0.0011087738 -0.0016646674 -0.0009826487 -0.0032406148 -0.0000996859 -0.0003092843 0.0008864744 -0.0001798967 0.0020652116 -0.0001967404 0.0018803423 -0.0031953891 0.0023676309 0.0056397364 0.0182723129 -0.0093715968 0.0010999510 -0.0077732686 -0.1280953525 0.0006065379 -0.0102571696 0.1327981631 -0.0007065778 -0.0060116627 -0.1451669694 -0.0000226824 -0.0074717575 -0.0215218471 -0.0039061211 0.0139820362 -0.1438090947 -0.0009890659 0.0070994303 -0.0329616379 0.0003532095 -0.0099850453 -0.0378442603 -0.0000929199 0.0055194488 -0.0378415457 -0.0008909762 0.0082163046 0.1374003041 0.0000150722 -0.0002773231 0.0006374286 0.0001236075 -0.0004239882 -0.0000396793 0.0000831834 0.0000760226 -0.0010744989 0.0000631331 -0.0002980812 0.0000898592 -0.0004120065 0.0006678748 Cartesian Rs * told = -0.241037232 energy= -492.631026 gradient is 0.0000001000 -0.0000020000 -0.0000013000 0.0000012000 0.0000025000 -0.0000339000 0.0007018000 0.0003489000 0.0002932000 -0.0006618000 0.0010722000 0.0002010000 0.0009493000 -0.0022548000 -0.0002575000 -0.0013878000 -0.0016193000 0.0002981000 -0.0016749000 -0.0069607000 0.0000675000 0.0000326000 0.0006890000 0.0002557000 0.0003451000 -0.0003232000 0.0001495000 0.0000560000 0.0031468000 -0.0006746000 -0.0012299000 -0.0033617000 0.0001305000 -0.0006906000 -0.0003857000 -0.0000710000 -0.0000412000 0.0001987000 -0.0002288000 -0.0002286000 -0.0005996000 0.0005718000 -0.0021868000 0.0041216000 0.0002990000 0.0019123000 -0.0032093000 -0.0000950000 0.0001822000 0.0003634000 -0.0000477000 -0.0000807000 0.0002059000 0.0000341000 0.0000161000 0.0000691000 0.0011808000 -0.0004023000 Diag of Hessian is 0.3782283000 0.3307742000 0.2558335000 0.8038375000 0.6588881000 0.3806917000 0.2575859000 0.2028680000 0.3799188000 0.2737398000 0.1950814000 0.5312037000 0.7015961000 0.1432441000 0.3917463000 0.6109556000 0.0736862000 0.3170484000 0.7084611000 0.3851907000 0.7885662000 0.7433544000 0.1725670000 0.3564944000 0.3109725000 0.2523953000 0.5274912000 0.3429198000 0.0605125000 0.3148355000 0.5976544000 0.3671086000 0.3975014000 0.2763862000 0.2196357000 0.3699962000 0.2663976000 0.2180582000 0.3747876000 0.2647601000 0.2070073000 0.5548889000 0.7618893000 0.1471979000 0.3860032000 0.4427168000 0.0568639000 0.3743382000 0.2970194000 0.2094297000 0.5516848000 0.3194473000 0.0417766000 0.3944336000 0.2930332000 0.2177650000 0.3698930000 0.3007772000 PES Cartesian grad norm 0.0112837881 projected Cart. grad norm 0.00951995828 ( point ) in bohr,radian 2.0455031325 2.8487847808 1.9049712675 2.3286350211 2.0990822794 2.0436749526 1.8958408203 -0.9176969155 2.0423682431 1.9755944772 -3.0342020814 2.5533126551 2.0163359639 -2.0325830255 2.7585768758 2.2295619279 3.1937172338 2.9007524017 1.8213231306 2.8260015191 2.3341354737 2.0789304205 0.6082826885 2.0567056956 1.9114292709 -1.4816451669 1.8807683173 2.0735964844 0.1627409944 2.8906111565 1.9842577399 0.6367098393 2.0326023732 1.9148694445 -1.0072463883 2.0488219100 1.9277042125 -3.0830166893 2.0468105326 1.9408781848 1.0775880338 2.5369025296 2.0665710057 -2.5346084185 2.7512583970 2.1477331842 3.1168983933 2.0447655016 1.9318684436 2.1018375742 1.8696337608 2.0835331024 0.0513775635 2.0345588909 1.8970059163 0.0111689930 2.0485652832 1.9246822864 ginv I,I is 1.9999999776 1.9999999965 0.8370143468 2.0000000312 0.7672367723 2.0000000899 0.8350029426 1.7244617828 2.0000001425 0.8612890052 1.0668488437 1.9999998346 0.6717083839 1.1090835088 2.0000000698 0.7434149637 0.7669395192 2.0000001395 0.5624735388 0.8863925937 1.9999999829 0.7485043265 1.3490909325 2.0000002010 0.8533986167 1.6738486618 1.9999999988 1.0728741193 2.1570590258 1.9999999471 0.6029539328 1.8230251975 2.0000000286 0.8382737736 1.3635932499 1.9999999976 0.8338012763 0.8520347882 2.0000000094 0.8390163454 1.3698116989 2.0000000501 0.6777361105 0.7663099297 2.0000000064 0.7312788949 0.6909023442 1.9999999242 0.8681630712 1.2481264644 2.0000001391 1.0897726935 2.3136495571 2.0000001545 0.8618771124 1.9505205731 1.0738327574 0.8613095668 gmat I,I is 0.5859632042 0.8642712136 1.7999868506 0.6188940675 1.8969264035 0.8276972929 2.7331617431 2.1218853606 0.8378224984 2.7977761850 1.6474092996 1.9980806316 23.0122259323 3.1476012967 2.4940811292 36.1220973688 11.8071755698 4.2355691498 73.0245950461 32.1306234804 0.9391891737 5.1045348960 3.8000020389 0.9504209434 3.7948213563 3.3649795719 0.9277551723 3.3055146001 2.4681683883 2.9413314733 28.6459775732 23.8903142309 0.9311513973 3.6168645622 3.0164861555 0.9035274441 3.6619430094 3.1834923811 0.8673687503 3.8815357289 3.3374323848 3.4428706160 45.2100065208 19.2328085649 3.1452780059 23.0347166776 16.8374539721 0.9129700456 3.6881860650 3.3226728001 0.9231665800 3.2589024847 2.4145869766 0.8754576570 3.9192344016 3.3642413065 4.2244559169 3.7520568971 ginv*gmat I,I is 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000001 0.9999999998 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000003 1.0000000031 1.0000000004 0.9999999999 0.9999999998 0.9999999998 0.9999999997 0.9999999977 1.0000000001 1.0000000001 0.9999999995 0.9999999998 0.9999999999 1.0000000003 1.0000000004 0.9999999999 1.0000000000 1.0000000001 1.0000000001 1.0000000001 1.0000000008 0.9999999998 1.0000000002 0.9999999998 1.0000000001 0.9999999996 1.0000000001 1.0000000000 1.0000000000 1.0000000000 1.0000000002 1.0000000002 1.0000000003 1.0000000002 1.0000000013 1.0000000008 1.0000000000 1.0000000001 1.0000000002 1.0000000000 1.0000000001 0.9999999997 1.0000000000 1.0000000000 0.9999999999 1.0000000000 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000001 0.0000000000 0.0000000001 0.0000000005 0.0000000000 0.0000000001 -0.0000000008 0.9999999998 0.0000000002 0.0000000007 0.0000000005 0.0000000001 0.0000000003 0.0000000001 0.0000000000 -0.0000000002 0.0000000000 0.0000000000 0.0000000000 -0.0000000002 0.0000000000 -0.0000000001 -0.0000000003 0.0000000000 -0.0000000001 0.0000000001 0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000003 0.0000000001 0.0000000002 0.0000000004 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000002 0.0000000000 0.0000000001 0.0000000002 -0.0000000001 0.0000000001 PES full grad-metric norm 0.00294453602 metric norm of rsel befor normalization 2.05723461 rgeq(I,I) is -0.1167980354 -0.1274171070 0.0187973772 -0.2581569372 -0.0579187445 -0.1254781433 0.1262819648 -0.0496279047 -0.1176060701 -0.0199036454 -0.0170183599 -0.1768532185 0.1598361898 0.0070560895 -0.0841737639 0.0164429789 -0.0051663609 -0.0574982459 -0.0006602105 -0.0675700986 -0.1674369687 -0.0198511626 -0.0326035421 -0.1183451773 -0.0070605058 0.0083470835 -0.1818159667 0.0046993599 0.0073646954 -0.0835959639 -0.0150691821 0.1040316922 -0.1152191538 0.0494636016 -0.0687047494 -0.1060101786 0.0014474883 -0.0749490747 -0.1083676242 -0.0433989992 -0.0034130330 -0.1062891780 0.0254014627 0.0039635377 -0.0952845032 -0.0079107735 -0.0240098342 -0.1237642779 -0.0441104902 0.0124922679 -0.1724265938 0.0079611034 0.0047810722 -0.1245357722 -0.0400634483 -0.1196850171 -0.1039974099 projected rgnorm 8.19384545E-06 tang is -0.0001347875 -0.0011057479 0.0016411198 0.0009818023 0.0032038511 0.0001023494 0.0003083000 -0.0008606029 0.0001774931 -0.0020375444 0.0001734366 -0.0018841466 0.0031734923 -0.0023160557 -0.0056230092 -0.0182286457 0.0088114591 -0.0010929114 0.0076591376 0.1287504583 -0.0005965756 0.0102251710 -0.1325835405 0.0007089557 0.0060511569 0.1458033884 0.0000173764 0.0073929215 0.0213366096 0.0038906215 -0.0139400535 0.1445056474 0.0009818475 -0.0070989242 0.0329954932 -0.0003497240 0.0099842813 0.0378056065 0.0001052189 -0.0055269815 0.0378198636 0.0008754969 -0.0081823554 -0.1370382100 -0.0000118237 0.0002630264 -0.0007789949 -0.0001228215 0.0004270113 0.0000485858 -0.0000849149 -0.0000635578 0.0008890066 -0.0000682070 0.0003086118 -0.0000976003 0.0004036258 -0.0006879680 tang*gmat*told is -0.999734681 tcov is -0.0005675159 -0.0023290559 -0.0045496543 -0.0018212464 -0.0068983187 0.0280467915 0.1477348617 -0.1555705916 0.1374860233 -0.2713294525 0.4256191864 -0.1801707443 -0.7997081836 -0.3678091778 -0.1044129160 1.0752672277 0.7071413465 -0.1035050789 -2.3946835903 -0.9087692607 0.0164760123 -0.2441623986 0.8905423015 0.1115268566 -0.0968569112 0.0401155203 -0.0012036033 0.0478648513 0.5049750470 -0.1322990658 1.3653544336 -1.5343505245 0.0357219904 -0.0547833225 -0.3353626700 0.0702441831 -0.2270300339 0.1181954109 -0.1400246152 0.0992203356 -0.0406992971 -0.0470288704 0.0163371959 3.6251603891 0.0390669592 0.0548775528 -0.9329771566 -0.1449250981 0.0916240825 0.3764972388 -0.0422102198 -0.0523604737 0.5807020373 0.1048952278 -0.1828079289 0.3074688676 0.4193712839 -0.0680617786 Convergence (no ERROR) - go to next Pred, LA= 12 Energy at pes(x*) = -4.92631026E+02 ch2 1.08243333 cc3 1.50751155 cch3 109.146814 oc4 1.23226023 occ4 120.268555 hc5 1.0814659 hcc5 108.623678 dih5 -52.5801601 hc6 1.08077442 hcc6 113.193226 dih6 -173.846973 nc7 1.35115448 ncc7 115.527541 dih7 -116.458429 cn8 1.4597756 cnc8 127.744489 dih8 182.986518 cc9 1.53501163 ccn9 104.354129 dih9 161.91796 oc10 1.23517095 occ10 119.113939 dih10 34.8520308 hc11 1.08836147 hcn11 109.51683 dih11 -84.8920148 hn12 0.995259449 hnc12 118.808327 dih12 9.32437213 cc13 1.52964511 ccn13 113.689594 dih13 36.4807866 hc14 1.07560655 hcc14 109.713937 dih14 -57.710967 hc15 1.08418955 hcc15 110.449316 dih15 -176.643844 hc16 1.08312518 hcc16 111.204129 dih16 61.7412464 nc17 1.34247062 ncc17 118.405797 dih17 -145.222365 cn18 1.45590283 cnc18 123.056047 dih18 178.585123 hc19 1.082043 hcn19 110.687908 dih19 120.426422 hn20 0.989367297 hnc20 119.377653 dih20 2.94371755 hc21 1.07664189 hcn21 108.690433 dih21 0.639936159 hc22 1.08405375 hcn22 110.276172 new step of NewtonTrajectory: Predictor energy before predictor -492.631026 in a.u. absolute in kcal to global Min: 3.85255694 guess point of predictor ch2 1.0824365009 cc3 1.5073252044 cch3 109.1246908613 oc4 1.2324904661 occ4 120.2820278983 hc5 1.0814436928 hcc5 108.6391268385 dih5 -52.5905877954 hc6 1.0807650749 hcc6 113.2036432000 dih6 -173.8899914623 nc7 1.3510033233 ncc7 115.5998392158 dih7 -116.4271828182 cn8 1.4602524794 cnc8 127.6899178703 dih8 182.5464040188 cc9 1.5346527080 ccn9 104.8585082606 dih9 157.3415345727 oc10 1.2350864559 occ10 119.0887836997 dih10 39.4778783468 hc11 1.0878499189 hcn11 109.2829954130 dih11 -89.4802161424 hn12 0.9950606134 hnc12 118.7480499464 dih12 8.5722050365 cc13 1.5298835760 ccn13 113.6581143590 dih13 31.7145386699 hc14 1.0760170881 hcc14 109.7090866394 dih14 -57.6688772263 hc15 1.0841261503 hcc15 110.3883854591 dih15 -176.5851137282 hc16 1.0828689748 hcc16 111.2434719317 dih16 61.8438775620 nc17 1.3424370568 ncc17 118.3583993331 dih17 -140.7033745394 cn18 1.4557037083 cnc18 123.0408111797 dih18 178.7340467154 hc19 1.0820832348 hcn19 110.6808062074 dih19 120.4363442525 hn20 0.9897772649 hnc20 119.3293659078 dih20 2.8866422747 hc21 1.0766745801 hcn21 108.7026794096 dih21 0.6557193037 hc22 1.0839971214 hcn22 110.3005670194 Node 13 ITall 32 30 13 0.000100000012 32 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 13 svd of hessian smallest SVD of hessian is 7.41773782E-05 Product of SVD of hessian is 4.08680221E-37 vector of singular values of hessian 1.4436420642 1.2360281041 0.9648485326 0.8287002546 0.8037661161 0.7285890146 0.6008454014 0.5609043410 0.5462291499 0.5333124013 0.5223248737 0.4950967830 0.4918269711 0.4891508644 0.4666254189 0.4358106354 0.4133167719 0.4077206830 0.4060269378 0.4021086270 0.3944204825 0.3937299154 0.3876541601 0.3791169769 0.3813843379 0.3672918839 0.3747082192 0.3743417032 0.3285461620 0.3478978661 0.3523715629 0.3540316583 0.3552344012 0.3115119207 0.2852716143 0.2787788893 0.2379794897 0.2750023705 0.2627888239 0.2635699847 0.2652891084 0.2121704210 0.2097243651 0.2074812747 0.1878432721 0.1819521738 0.1505404281 0.1396462637 0.1424172850 0.0984471078 0.0878681692 0.0829439521 0.0595701512 0.0262089291 0.0296797945 0.0160725531 0.0000741774 0.0056479220 0.0053198820 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00649468027 Product of SVD of ginv(i,i) is 2.03788135E-14 vector of singular values 2.6582905459 2.1671817288 1.6584137626 0.7941746579 0.3261116516 7.4452777221 5.2747361683 4.5064276595 4.1637051762 3.8199249424 3.7170465745 3.3875068959 3.1990984597 3.0754373765 2.9428586894 2.7896896742 2.6659403351 2.7313269403 2.3571715388 2.0584108451 1.9128597768 1.7267633583 1.5694629566 1.4139386602 1.1494666919 0.9635453033 0.9000696505 0.8662005970 0.7176293222 0.6560899597 0.6108817961 0.5666378868 0.5064387006 0.4681621586 0.4463987419 0.4171618575 0.4138444822 0.3131510332 0.3000620204 0.2662296337 0.2316368158 0.2544659195 0.2513101205 0.2484797379 0.1975450006 0.1959847260 0.1745241709 0.1604883476 0.1581256800 0.1144070689 0.1024590962 0.0832840046 0.0655722148 0.0529385978 0.0342372812 0.0265140389 0.0064946803 0.0136948498 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 13 ITall = 32+ 0 X is 1.0824365009 1.5073252044 109.1246908613 1.2324904661 120.2820278983 1.0814436928 108.6391268385 -52.5905877954 1.0807650749 113.2036432000 -173.8899914623 1.3510033233 115.5998392158 -116.4271828182 1.4602524794 127.6899178703 182.5464040188 1.5346527080 104.8585082606 157.3415345727 1.2350864559 119.0887836997 39.4778783468 1.0878499189 109.2829954130 -89.4802161424 0.9950606134 118.7480499464 8.5722050365 1.5298835760 113.6581143590 31.7145386699 1.0760170881 109.7090866394 -57.6688772263 1.0841261503 110.3883854591 -176.5851137282 1.0828689748 111.2434719317 61.8438775620 1.3424370568 118.3583993331 -140.7033745394 1.4557037083 123.0408111797 178.7340467154 1.0820832348 110.6808062074 120.4363442525 0.9897772649 119.3293659078 2.8866422747 1.0766745801 108.7026794096 0.6557193037 1.0839971214 110.3005670194 IFLAG is 0 told is read 0.0001347875 0.0011057479 -0.0016411198 -0.0009818023 -0.0032038511 -0.0001023494 -0.0003083000 0.0008606029 -0.0001774931 0.0020375444 -0.0001734366 0.0018841466 -0.0031734923 0.0023160557 0.0056230092 0.0182286457 -0.0088114591 0.0010929114 -0.0076591376 -0.1287504583 0.0005965756 -0.0102251710 0.1325835405 -0.0007089557 -0.0060511569 -0.1458033884 -0.0000173764 -0.0073929215 -0.0213366096 -0.0038906215 0.0139400535 -0.1445056474 -0.0009818475 0.0070989242 -0.0329954932 0.0003497240 -0.0099842813 -0.0378056065 -0.0001052189 0.0055269815 -0.0378198636 -0.0008754969 0.0081823554 0.1370382100 0.0000118237 -0.0002630264 0.0007789949 0.0001228215 -0.0004270113 -0.0000485858 0.0000849149 0.0000635578 -0.0008890066 0.0000682070 -0.0003086118 0.0000976003 -0.0004036258 0.0006879680 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.242185184 energy= -492.629703 gradient is 0.0000124000 -0.0000032000 0.0000539000 0.0007617000 0.0051176000 -0.0000217000 0.0006964000 0.0003398000 0.0002515000 -0.0006876000 0.0009718000 -0.0017725000 0.0062797000 -0.0032706000 -0.0021129000 -0.0114571000 -0.0030418000 0.0007621000 0.0055440000 -0.0097390000 0.0000987000 0.0024687000 0.0018451000 0.0001589000 -0.0000409000 -0.0000028000 0.0000824000 -0.0005003000 0.0032058000 -0.0010126000 -0.0064706000 -0.0023747000 0.0013251000 -0.0022628000 -0.0007997000 -0.0002751000 0.0012800000 0.0007165000 -0.0002775000 -0.0008402000 0.0007051000 0.0002863000 -0.0042178000 0.0034340000 0.0003030000 0.0018587000 -0.0029388000 -0.0001019000 0.0001813000 0.0003590000 0.0005576000 -0.0005406000 0.0001422000 0.0000325000 0.0000925000 0.0000862000 0.0011205000 -0.0003839000 Diag of Hessian is 0.3782458000 0.3308957000 0.2558791000 0.8014847000 0.6792549000 0.3807810000 0.2576073000 0.2027999000 0.3799205000 0.2737592000 0.1948791000 0.5335822000 0.7217893000 0.1406401000 0.3941221000 0.6714403000 0.0674876000 0.3151140000 0.6577016000 0.4003453000 0.7899234000 0.7192382000 0.1718870000 0.3574276000 0.3123419000 0.2541148000 0.5288440000 0.3388582000 0.0593857000 0.3142592000 0.6418568000 0.3756373000 0.3968422000 0.2804686000 0.2193014000 0.3700731000 0.2662153000 0.2199825000 0.3752769000 0.2644261000 0.2077402000 0.5546247000 0.7735947000 0.1488368000 0.3863186000 0.4420582000 0.0570563000 0.3742149000 0.2970226000 0.2094320000 0.5503124000 0.3212986000 0.0431806000 0.3943352000 0.2929699000 0.2177927000 0.3699945000 0.3005401000 PES Cartesian grad norm 0.0218394946 projected Cart. grad norm 0.0207418889 ( point ) in bohr,radian 2.0455091173 2.8484326293 1.9045851508 2.3290700963 2.0993174178 2.0436329814 1.8961104598 -0.9178789126 2.0423505790 1.9757762991 -3.0349528873 2.5530270025 2.0175978091 -2.0320376790 2.7594780458 2.2286094884 3.1860357878 2.9000741415 1.8301262179 2.7461278284 2.3339758075 2.0784913778 0.6890189589 2.0557389976 1.9073480864 -1.5617243871 1.8803925730 2.0725444519 0.1496132020 2.8910617856 1.9837083172 0.5535231205 2.0333781818 1.9147847812 -1.0065117835 2.0487020928 1.9266407822 -3.0819916446 2.0463263748 1.9415648566 1.0793792857 2.5368391003 2.0657437658 -2.4557371544 2.7508821117 2.1474672694 3.1194976006 2.0448415409 1.9317444871 2.1020107463 1.8704084884 2.0826903294 0.0503814120 2.0346206619 1.8972196614 0.0114444608 2.0484582635 1.9251080613 ginv I,I is 1.9999999977 1.9999998832 0.8369609218 2.0000000652 0.7672114789 2.0000000036 0.8351872153 1.7251686097 2.0000002349 0.8614336629 1.0668595399 2.0000000946 0.6721789112 1.1100895580 1.9999999982 0.7430607034 0.7653598296 1.9999999157 0.5645362724 0.8940399914 2.0000000238 0.7485958878 1.3434224391 2.0000001055 0.8523314468 1.6230151101 2.0000000319 1.0728471682 2.1585323568 2.0000001885 0.6025328981 1.8443226996 1.9999999264 0.8377409989 1.3621319425 1.9999999983 0.8334343230 0.8512994462 1.9999998633 0.8393939713 1.3695034621 1.9999999274 0.6776984511 0.7796763123 1.9999999049 0.7313281216 0.6907833558 2.0000000338 0.8681710322 1.2476689764 1.9999999736 1.0889242859 2.3084904646 2.0000001404 0.8620046823 1.9503927608 1.0470807879 0.8624778970 gmat I,I is 0.5859244109 0.8642300244 1.8002032809 0.6189378420 1.8969039487 0.8260359695 2.7281422588 2.1370822153 0.8370715279 2.7926481255 1.6647009901 1.9556813255 22.5227309251 3.1360550644 2.4790217876 35.0800300629 12.1134611801 4.2705563153 72.1718242222 32.2492992834 0.9396745573 5.1055705575 3.8158215956 0.9525314014 3.7940529384 3.3733557905 0.9278492062 3.2968920493 2.4719464998 2.9229787023 28.5638805951 24.1232244336 0.9312542535 3.6150548995 3.0229512509 0.9033029492 3.6549460284 3.1958877550 0.8688309437 3.8782355992 3.3332953466 3.4121424208 44.2588519587 19.5866716581 3.2061147828 22.4261417850 17.4012511766 0.9154790449 3.7086841689 3.3552535629 0.9237628103 3.2661097716 2.4296909401 0.8753998556 3.9224661045 3.4160115435 4.7501459542 3.7387808579 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.9999999999 1.0000000002 1.0000000001 1.0000000000 1.0000000002 1.0000000001 0.9999999994 1.0000000002 1.0000000000 0.9999999995 0.9999999992 1.0000000002 1.0000000007 0.9999999991 1.0000000015 1.0000000003 0.9999999999 1.0000000000 0.9999999999 1.0000000002 0.9999999998 1.0000000001 0.9999999996 0.9999999999 1.0000000003 1.0000000019 1.0000000000 1.0000000002 0.9999999999 1.0000000000 1.0000000000 1.0000000004 1.0000000002 1.0000000000 0.9999999998 0.9999999996 1.0000000004 1.0000000020 1.0000000010 1.0000000002 1.0000000004 1.0000000001 1.0000000000 0.9999999997 1.0000000001 1.0000000000 1.0000000001 1.0000000000 1.0000000000 1.0000000000 0.9999999997 1.0000000002 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 -0.0000000003 -0.0000000007 0.0000000001 0.0000000002 0.0000000007 1.0000000002 -0.0000000005 -0.0000000002 -0.0000000007 0.0000000000 -0.0000000004 -0.0000000002 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000003 0.0000000000 0.0000000002 0.0000000019 0.0000000010 -0.0000000001 0.0000000004 -0.0000000001 0.0000000001 0.0000000000 0.0000000002 0.0000000000 0.0000000000 0.0000000005 -0.0000000002 -0.0000000011 0.0000000007 -0.0000000002 0.0000000003 0.0000000002 -0.0000000001 -0.0000000002 0.0000000001 -0.0000000001 -0.0000000001 0.0000000002 -0.0000000001 0.0000000000 0.0000000001 0.0000000000 -0.0000000001 PES full grad-metric norm 0.00792253005 metric norm of rsel befor normalization 2.06789766 rgeq(I,I) is -0.1166722642 -0.1274220608 0.0188179470 -0.2559173603 -0.0613412471 -0.1254982535 0.1263079446 -0.0494964922 -0.1176178620 -0.0199834225 -0.0170279888 -0.1786877193 0.1651801111 0.0063538620 -0.0836621047 0.0169929901 -0.0077871594 -0.0610188096 -0.0002854322 -0.0745573687 -0.1680155977 -0.0241466570 -0.0301140355 -0.1187860170 -0.0066518813 0.0079493798 -0.1804994566 0.0050600496 0.0068847075 -0.0829282464 -0.0148305770 0.1102373700 -0.1148272054 0.0498284810 -0.0675957777 -0.1061349273 0.0011202887 -0.0757033192 -0.1082399668 -0.0431533650 -0.0034966032 -0.1060892939 0.0286277984 0.0037784740 -0.0952902447 -0.0073651007 -0.0240945337 -0.1237236002 -0.0441595876 0.0122853521 -0.1718111163 0.0073988392 0.0046117441 -0.1245180372 -0.0400567759 -0.1196069206 -0.1073428019 rgrad is -0.0023169138 -0.0007059608 -0.0000193165 0.0036893988 -0.0002550897 0.0005241525 -0.0018722572 0.0011651873 -0.0017556322 -0.0003036918 -0.0049351579 0.0013055182 0.0010703702 -0.0013055412 0.0007756369 -0.0009406845 0.0000933990 0.0014325057 0.0007520953 0.0005501515 -0.0008434743 0.0014975116 -0.0005426471 0.0012449010 0.0009151764 0.0010716431 0.0005048775 -0.0007855875 0.0018131825 -0.0009183144 0.0011606334 0.0021525663 -0.0010152599 -0.0011021086 0.0006648741 0.0003225711 0.0010588348 -0.0015724343 0.0008206785 0.0000473377 -0.0010860405 0.0010910146 0.0006066373 0.0001919293 0.0001235974 0.0000646122 -0.0000299379 0.0000171540 0.0002972824 0.0007522615 -0.0000250403 0.0004893270 -0.0000183235 -0.0000579206 0.0003067523 0.0000261647 0.0000718863 projected rgnorm 0.00947648125 tang is -0.0002307303 -0.0011447062 0.0034664883 0.0011077942 0.0027205576 0.0002055826 -0.0008237643 -0.0002261359 0.0003049869 -0.0028794565 0.0030348927 -0.0015831828 0.0038793014 -0.0062044940 -0.0050316569 -0.0209363905 0.0342104842 -0.0006559749 0.0044355640 0.1541817400 -0.0004646422 0.0103419749 -0.1257972690 0.0011209764 0.0100430559 0.1738517122 0.0001890190 0.0080024027 0.0589874866 0.0038337532 -0.0174574734 0.1748659321 0.0007124654 -0.0091348209 0.0372063574 -0.0001835445 0.0115679674 0.0428797061 0.0009639995 -0.0078330316 0.0424300087 0.0007186087 -0.0084223467 -0.1273390987 0.0000682580 0.0012424049 -0.0097461535 -0.0002171752 0.0007938362 0.0006911868 -0.0002941964 -0.0007788383 0.0011409391 -0.0000248275 0.0006463472 0.0000696217 0.0011652010 -0.0016075221 tang*gmat*told is -0.999619085 tcov is -0.0011145031 -0.0031727516 -0.0074630368 -0.0019579402 -0.0072568435 0.0029461580 0.2266326151 -0.0442629266 0.1338456137 -0.2948052858 0.4057681557 -0.1394587084 -0.6949173113 -0.4288770863 -0.0733452531 0.9578495636 0.3392043059 -0.0865750431 -2.2827581595 -0.7893567666 0.0163883273 -0.2232858021 0.8083481441 0.0972172082 -0.1109447301 0.0143245745 0.0011975555 0.0389914156 0.5128706524 -0.1091939079 1.5102440836 -1.8055923709 0.0438017721 -0.0589037607 -0.3972125362 0.0769205076 -0.2483525541 0.1124099662 -0.1502680145 0.1628923878 -0.0755734896 -0.0137095398 -0.0812334620 3.4625738363 0.0502659688 0.1279408358 -0.7968661065 -0.1297654061 0.0516351908 0.3535826799 -0.0372733289 -0.0527533335 0.5522836192 0.0957338902 -0.1743517461 0.3198036094 0.4389388709 -0.0301730580 delta von pred-step 0.0855016724 step-norm of corrector 0.247994909 dstep is -0.0000079765 0.0009552140 -0.0005005852 -0.0010863914 -0.0009452845 0.0000079157 -0.0003709608 0.0002022528 -0.0000157531 0.0009151720 -0.0000939742 0.0008351914 -0.0032676288 0.0005133767 0.0020090167 0.0109105889 0.0008352247 0.0005522793 -0.0141709941 0.0032789876 0.0005059844 -0.0058820359 -0.0018631405 0.0003203561 0.0001103776 -0.0061847530 0.0001319356 -0.0028275014 -0.0038238998 -0.0026650355 0.0089729117 -0.0024701795 -0.0011415258 0.0043033686 -0.0202603880 0.0003927415 -0.0050279628 -0.0234616827 0.0002501001 0.0031292590 -0.0240100682 -0.0006599418 0.0058681182 0.0051096880 0.0003651976 -0.0005454520 -0.0054266198 -0.0000485047 -0.0000725803 -0.0007254308 -0.0006243199 0.0008436262 -0.0040219926 -0.0000226804 -0.0007514634 -0.0003904054 0.0000152099 0.0000072024 dNewtonStep norm whould be: 3.05239712 +++++++++++++++++++++++++++++++++++++++ Step LA = 13 svd of hessian smallest SVD of hessian is 9.34354733E-05 Product of SVD of hessian is 2.46934059E-37 vector of singular values of hessian 1.3421396607 1.2135029691 0.9674419271 0.8300483906 0.8085641902 0.7197244708 0.6017484629 0.5586199184 0.5469008789 0.5376620674 0.5223790108 0.4950613930 0.4921762151 0.4900115575 0.4667635036 0.4359122102 0.4133901593 0.4077456811 0.4060998329 0.4026466930 0.3944133939 0.3937898052 0.3877372976 0.3814370575 0.3790519539 0.3670940586 0.3732956754 0.3760291095 0.3480136896 0.3529795503 0.3539959303 0.3555761019 0.3280967443 0.3116885906 0.2848754040 0.2376324861 0.2773549855 0.2624409449 0.2639805957 0.2652219066 0.2750075167 0.2119061758 0.2101994705 0.2069643911 0.1872209355 0.1820140488 0.1488786327 0.1396707140 0.1422921773 0.0994740220 0.0905005181 0.0830319140 0.0596225386 0.0265771129 0.0293281578 0.0150064209 0.0000934355 0.0030795141 0.0049763290 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00646467893 Product of SVD of ginv(i,i) is 2.03068858E-14 vector of singular values 2.6574410885 2.1671285171 1.6593106402 0.7938583327 0.3260258115 7.5381952881 5.2872153128 4.5136705291 4.1528070358 3.8237535051 3.7142908347 3.3878640280 3.1989718330 3.0785540162 2.9369595950 2.7888137251 2.6713742075 2.7311396670 2.3581939209 2.0597417494 1.9137809711 1.7288427743 1.5694559506 1.4128780388 1.1482563279 0.9609086246 0.8993768324 0.8666375528 0.7165199471 0.6564150577 0.6123255365 0.5655623805 0.5062643790 0.4684088473 0.4453477285 0.4170882976 0.4137538997 0.3131741003 0.2998863886 0.2660882360 0.2315614128 0.2547769243 0.2510981628 0.2483709264 0.1974238106 0.1957104356 0.1742487511 0.1611525349 0.1560804640 0.1147872202 0.1022796621 0.0834751679 0.0652486570 0.0526308387 0.0347252607 0.0265555103 0.0064646789 0.0136558565 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 13 ITall = 32+ 1 X is 1.0824322799 1.5078306817 109.0960094394 1.2319155727 120.2278670870 1.0814478816 108.6178723505 -52.5789995664 1.0807567387 113.2560786937 -173.8953757881 1.3514452874 115.4126178751 -116.3977684977 1.4613156050 128.3150485639 182.5942588681 1.5349449615 104.0465701064 157.5294067204 1.2353542112 118.7517678695 39.3711282578 1.0880194440 109.2893195839 -89.8345763865 0.9951304307 118.5860460523 8.3531117173 1.5284733004 114.1722243269 31.5730078116 1.0754130188 109.9556514980 -58.8297119508 1.0843339801 110.1003044125 -177.9293691257 1.0830013220 111.4227652665 60.4682019909 1.3420878308 118.6946177406 -140.4106109801 1.4558969625 123.0095590828 178.4231243023 1.0820575672 110.6766476641 120.3947801275 0.9894468891 119.3777021259 2.6561990752 1.0766625782 108.6596237275 0.6333507233 1.0840051701 110.3009796846 told is read 0.0002307303 0.0011447062 -0.0034664883 -0.0011077942 -0.0027205576 -0.0002055826 0.0008237643 0.0002261359 -0.0003049869 0.0028794565 -0.0030348927 0.0015831828 -0.0038793014 0.0062044940 0.0050316569 0.0209363905 -0.0342104842 0.0006559749 -0.0044355640 -0.1541817400 0.0004646422 -0.0103419749 0.1257972690 -0.0011209764 -0.0100430559 -0.1738517122 -0.0001890190 -0.0080024027 -0.0589874866 -0.0038337532 0.0174574734 -0.1748659321 -0.0007124654 0.0091348209 -0.0372063574 0.0001835445 -0.0115679674 -0.0428797061 -0.0009639995 0.0078330316 -0.0424300087 -0.0007186087 0.0084223467 0.1273390987 -0.0000682580 -0.0012424049 0.0097461535 0.0002171752 -0.0007938362 -0.0006911868 0.0002941964 0.0007788383 -0.0011409391 0.0000248275 -0.0006463472 -0.0000696217 -0.0011652010 0.0016075221 Cartesian Rs * told = -0.29065929 energy= -492.629885 gradient is -0.0000029000 -0.0000064000 -0.0000163000 -0.0000312000 0.0003605000 -0.0000279000 0.0006037000 0.0002959000 0.0002756000 -0.0005712000 0.0009574000 -0.0000014000 0.0011149000 -0.0021379000 -0.0004927000 -0.0014908000 -0.0015394000 0.0000927000 -0.0027678000 -0.0061246000 0.0000208000 -0.0001952000 0.0006282000 0.0002359000 0.0003388000 -0.0002412000 0.0001242000 0.0001763000 0.0027502000 -0.0005899000 -0.0013141000 -0.0032260000 0.0001844000 -0.0006300000 -0.0002577000 -0.0000647000 -0.0000263000 0.0001714000 -0.0002234000 -0.0001503000 -0.0005194000 0.0004746000 -0.0019649000 0.0037919000 0.0002738000 0.0016436000 -0.0029841000 -0.0000885000 0.0001364000 0.0002849000 -0.0000447000 -0.0001142000 0.0001820000 0.0000390000 -0.0000294000 0.0000782000 0.0011615000 -0.0003505000 Diag of Hessian is 0.3782409000 0.3303653000 0.2558446000 0.8049396000 0.6617005000 0.3807437000 0.2576471000 0.2029103000 0.3799310000 0.2738716000 0.1947924000 0.5305562000 0.7067705000 0.1394673000 0.3898687000 0.6218225000 0.0691243000 0.3158190000 0.6858892000 0.3946774000 0.7880294000 0.7328862000 0.1750008000 0.3569839000 0.3119865000 0.2558303000 0.5280815000 0.3435584000 0.0608330000 0.3158675000 0.5980449000 0.3636606000 0.3979713000 0.2764616000 0.2153150000 0.3697359000 0.2675500000 0.2202404000 0.3750826000 0.2641913000 0.2072716000 0.5556364000 0.7598056000 0.1478878000 0.3859869000 0.4428241000 0.0572345000 0.3743088000 0.2970104000 0.2094165000 0.5513273000 0.3196210000 0.0424492000 0.3943751000 0.2931735000 0.2179650000 0.3700254000 0.3005110000 PES Cartesian grad norm 0.0105423526 projected Cart. grad norm 0.00901626736 ( point ) in bohr,radian 2.0455011408 2.8493878433 1.9040845655 2.3279837049 2.0983721333 2.0436408971 1.8957394990 -0.9176766598 2.0423348259 1.9766914711 -3.0350468615 2.5538621939 2.0143301803 -2.0315243023 2.7614870626 2.2395200773 3.1868710125 2.9006264208 1.8159552238 2.7494068160 2.3344817918 2.0726093419 0.6871558183 2.0560593537 1.9074584640 -1.5679091401 1.8805245086 2.0697169505 0.1457893023 2.8883967502 1.9926812288 0.5510529411 2.0322366559 1.9190881498 -1.0267721715 2.0490948343 1.9216128194 -3.1054533272 2.0465764748 1.9446941156 1.0553692175 2.5361791586 2.0716118840 -2.4506274663 2.7512473094 2.1469218174 3.1140709808 2.0447930362 1.9316719068 2.1012853154 1.8697841685 2.0835339556 0.0463594195 2.0345979816 1.8964681980 0.0110540554 2.0484734733 1.9251152637 ginv I,I is 2.0000000620 2.0000000956 0.8365998075 2.0000001669 0.7671642580 1.9999997685 0.8348602494 1.7230775562 1.9999999971 0.8615204262 1.0670745068 1.9999999199 0.6709237975 1.1069996829 2.0000001698 0.7447332518 0.7770698781 1.9999999917 0.5605785539 0.9135400030 2.0000002329 0.7467671194 1.3165888889 2.0000000464 0.8517358477 1.6428975712 1.9999998705 1.0714543776 2.1427294109 1.9999999648 0.6046690153 1.8934121237 2.0000001335 0.8402759610 1.3743860921 1.9999999806 0.8321853022 0.8500460188 2.0000000539 0.8408032777 1.3924422368 1.9999998112 0.6791802572 0.7844183895 2.0000000015 0.7313084060 0.6914080508 1.9999998883 0.8680858283 1.2475141328 2.0000001863 1.0899006597 2.3264533405 1.9999999721 0.8616770550 1.9477621613 1.0419671892 0.8623167859 gmat I,I is 0.5858388101 0.8642192626 1.8010819359 0.6187659973 1.8974082608 0.8257913125 2.7279148971 2.1379959306 0.8378819679 2.7942024691 1.6624709220 1.9724716383 22.6436993253 3.1362866170 2.4884596689 35.2029886672 12.1391365925 4.2793082414 72.9935021102 32.3011291921 0.9395422460 5.1131311984 3.8584543850 0.9521252822 3.7925594654 3.3814880641 0.9276247882 3.2984158650 2.4881166737 2.9143877621 28.2947879089 24.0467576537 0.9310646910 3.6016187215 3.0080886370 0.9025648012 3.6651008510 3.2063851306 0.8677971045 3.8776053470 3.3246065982 3.4247846884 44.0885574375 19.3826827124 3.2072747643 22.4484129286 17.4167894921 0.9171422988 3.7100646047 3.3662457896 0.9241055475 3.2631324496 2.4295230073 0.8762565502 3.9257084797 3.4343206300 4.8514419951 3.7369859412 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000001 1.0000000000 1.0000000001 1.0000000000 1.0000000000 1.0000000001 1.0000000000 1.0000000002 0.9999999998 1.0000000004 1.0000000005 0.9999999996 1.0000000000 0.9999999982 1.0000000006 1.0000000001 0.9999999973 0.9999999994 1.0000000000 0.9999999997 0.9999999996 0.9999999999 1.0000000000 0.9999999998 1.0000000000 0.9999999999 1.0000000000 1.0000000003 1.0000000002 0.9999999996 1.0000000000 0.9999999999 1.0000000001 1.0000000002 1.0000000003 1.0000000003 0.9999999999 0.9999999997 1.0000000000 1.0000000004 1.0000000011 1.0000000004 1.0000000002 0.9999999999 0.9999999998 0.9999999999 0.9999999999 1.0000000002 0.9999999999 1.0000000002 0.9999999998 1.0000000002 0.9999999997 1.0000000005 1.0000000002 1.0000000003 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000000 -0.0000000002 0.0000000000 0.0000000000 0.0000000002 0.0000000001 -0.0000000002 -0.0000000001 0.0000000001 0.0000000002 1.0000000006 -0.0000000002 0.0000000010 -0.0000000016 0.0000000001 -0.0000000002 0.0000000001 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000002 -0.0000000001 0.0000000012 0.0000000009 -0.0000000001 0.0000000001 -0.0000000002 0.0000000000 -0.0000000002 -0.0000000003 0.0000000000 -0.0000000002 0.0000000001 0.0000000001 -0.0000000019 0.0000000012 0.0000000000 0.0000000011 0.0000000000 0.0000000000 -0.0000000002 0.0000000004 0.0000000001 -0.0000000002 0.0000000001 -0.0000000001 0.0000000000 0.0000000001 0.0000000002 -0.0000000002 PES full grad-metric norm 0.00271020234 metric norm of rsel befor normalization 2.04764618 rgeq(I,I) is -0.1165046896 -0.1272403284 0.0189473252 -0.2571896235 -0.0614519048 -0.1254121196 0.1259602948 -0.0495179804 -0.1176493512 -0.0199444827 -0.0170638494 -0.1773893059 0.1622325860 0.0061265012 -0.0824697203 0.0127160013 -0.0080469708 -0.0602968793 -0.0006500552 -0.0741778027 -0.1675747738 -0.0228311561 -0.0300184173 -0.1187118461 -0.0067048565 0.0079636524 -0.1815371693 0.0043876352 0.0069130869 -0.0836482716 -0.0148603535 0.1077215017 -0.1158705266 0.0506352866 -0.0671737328 -0.1059896612 0.0002322511 -0.0761611456 -0.1082463952 -0.0434032375 -0.0033575362 -0.1061504745 0.0291904772 0.0029623567 -0.0952466855 -0.0079675741 -0.0240739657 -0.1237361924 -0.0441879189 0.0123363224 -0.1723386824 0.0078781678 0.0046534196 -0.1244925448 -0.0400111171 -0.1198120584 -0.1069530672 projected rgnorm 0.000514847537 tang is -0.0001637226 -0.0010409738 0.0020775341 0.0009640463 0.0027380277 0.0001179594 0.0001240084 -0.0005765244 0.0002222261 -0.0023560325 0.0010421852 -0.0016430690 0.0028368985 -0.0028866750 -0.0050944978 -0.0189447844 0.0096897764 -0.0003115494 0.0047214955 0.1621906488 -0.0003178260 0.0094451436 -0.1167672748 0.0011767287 0.0090750594 0.1792596938 0.0001410949 0.0063259252 0.0451180163 0.0031153745 -0.0156647196 0.1797763583 0.0007550178 -0.0079524951 0.0338996164 -0.0002761486 0.0108178673 0.0374662001 0.0009336454 -0.0074246427 0.0377274999 0.0004797827 -0.0070126758 -0.1210248683 0.0000811553 0.0003951455 -0.0015637321 -0.0001449917 0.0004190885 0.0004722256 -0.0002988114 0.0000103797 0.0040015307 -0.0000787776 0.0005378831 0.0000709791 0.0006619716 -0.0011462742 tang*gmat*told is -0.987735368 tcov is -0.0006799028 -0.0023630839 -0.0050454990 -0.0017039438 -0.0063477857 0.0172169001 0.1866705389 -0.1027047417 0.1399339019 -0.2861491122 0.4339745303 -0.1517019040 -0.6828372576 -0.4537801872 -0.1061104820 0.9442786255 0.5324628394 -0.1055961703 -2.4813159676 -1.0846162890 0.0181027102 -0.2365737338 0.8285188542 0.1102348829 -0.0745924794 0.0386155976 0.0037383410 0.0594164828 0.5676698983 -0.1109464296 1.3124105854 -1.6004099214 0.0426424112 -0.0550642428 -0.3529123547 0.0666245025 -0.2087051573 0.1056726745 -0.1392037831 0.1171031874 -0.0785271606 -0.0187766660 -0.1440228001 3.4480351153 0.0511643411 0.1454008968 -1.0111715612 -0.1332277396 0.0694415403 0.3353550750 -0.0407269175 -0.0620382871 0.5195828408 0.0984300425 -0.1807311147 0.2933555048 0.4888709076 -0.0696144716 delta von pred-step 0.00490558965 step-norm of corrector 0.0148170675 dstep is 0.0000225457 0.0000957595 -0.0000510054 -0.0000197298 -0.0002699665 -0.0000410914 0.0001784562 0.0002645222 -0.0000247466 -0.0000200870 0.0001103247 0.0002096038 -0.0003174457 0.0005184530 0.0002417440 0.0011401853 -0.0001358042 0.0003720484 0.0005171171 -0.0037724129 0.0000003657 0.0002108351 -0.0007517772 0.0000194374 -0.0003013076 -0.0040262355 0.0000376165 -0.0006606696 -0.0006952778 0.0001229024 0.0005075979 -0.0040888656 -0.0000784261 0.0002892744 -0.0010561674 0.0000154990 -0.0001166844 -0.0006517936 -0.0000221798 0.0000826498 -0.0007781213 0.0000806665 -0.0000923789 -0.0013729752 0.0000061716 0.0000628923 0.0008115815 0.0000200878 -0.0000812881 0.0000308491 -0.0000283694 0.0001225152 0.0005534320 0.0000029985 0.0000340794 0.0001043534 0.0000764839 0.0000578418 dNewtonStep norm whould be: 5.47229538 +++++++++++++++++++++++++++++++++++++++ Step LA = 13 svd of hessian smallest SVD of hessian is 0.000102600999 Product of SVD of hessian is 2.63137968E-37 vector of singular values of hessian 1.3398302232 1.2126537849 0.9673744906 0.8300369235 0.8082613640 0.7185232977 0.6016802627 0.5583762627 0.5469060958 0.5374247409 0.5222613809 0.4950291898 0.4900233458 0.4920759801 0.4666985229 0.4358143726 0.4133879686 0.4077046818 0.4060958970 0.4027412073 0.3943992952 0.3937700566 0.3876663554 0.3814058972 0.3790590579 0.3670789871 0.3732194391 0.3758987521 0.3480185711 0.3528760859 0.3539704051 0.3555176210 0.3280541352 0.3116705173 0.2848031071 0.2773083651 0.2750058877 0.2624026600 0.2640446507 0.2652195316 0.2375652894 0.2118584928 0.2102314736 0.2069115661 0.1871456857 0.1820355360 0.1488127543 0.1396702223 0.1422735236 0.0995460640 0.0905363861 0.0830315150 0.0596614767 0.0265703566 0.0292946192 0.0149890036 0.0001026010 0.0030199195 0.0049895839 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00646554655 Product of SVD of ginv(i,i) is 2.0344393E-14 vector of singular values 2.6572273150 2.1671347858 1.6595090462 0.7937627092 0.3259971116 7.5474044081 5.2870437271 4.5119347881 4.1527341890 3.8237171671 3.7142904745 3.3878647353 3.1988238929 3.0787266112 2.9367309546 2.7887355907 2.6713215991 2.7310283681 2.3583575595 2.0597480960 1.9141911107 1.7289094933 1.5687792556 1.4133341628 1.1480582414 0.9610951488 0.8994692432 0.8665670264 0.7164316005 0.6563628546 0.6123543551 0.5656458038 0.5062907179 0.4684281880 0.4451890826 0.4170597110 0.4138178369 0.3131317346 0.2998832061 0.2660936790 0.2547945964 0.2510729275 0.2483575233 0.2315886338 0.1974290298 0.1957286824 0.1742764067 0.1610795313 0.1561712852 0.1149330732 0.1022677513 0.0834952503 0.0652252820 0.0526287254 0.0346924403 0.0265412489 0.0064655465 0.0136743869 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 13 ITall = 32+ 2 X is 1.0824442106 1.5078813554 109.0930870481 1.2319051321 120.2123991462 1.0814261370 108.6280971369 -52.5638435593 1.0807436433 113.2549277917 -173.8890546509 1.3515562049 115.3944295743 -116.3680633311 1.4614435304 128.3803763691 182.5864778587 1.5351418410 104.0761987337 157.3132633842 1.2353544047 118.7638478296 39.3280545961 1.0880297298 109.2720559329 -90.0652626867 0.9951503365 118.5481924754 8.3132752339 1.5285383376 114.2013075426 31.3387330714 1.0753715175 109.9722257000 -58.8902258833 1.0843421818 110.0936188896 -177.9667141498 1.0829895849 111.4275007504 60.4236189251 1.3421305177 118.6893248175 -140.4892766628 1.4559002284 123.0131625476 178.4696244979 1.0820681972 110.6719901973 120.3965476513 0.9894318767 119.3847217290 2.6879083906 1.0766641649 108.6615763311 0.6393297340 1.0840456436 110.3042937761 told is read 0.0001637226 0.0010409738 -0.0020775341 -0.0009640463 -0.0027380277 -0.0001179594 -0.0001240084 0.0005765244 -0.0002222261 0.0023560325 -0.0010421852 0.0016430690 -0.0028368985 0.0028866750 0.0050944978 0.0189447844 -0.0096897764 0.0003115494 -0.0047214955 -0.1621906488 0.0003178260 -0.0094451436 0.1167672748 -0.0011767287 -0.0090750594 -0.1792596938 -0.0001410949 -0.0063259252 -0.0451180163 -0.0031153745 0.0156647196 -0.1797763583 -0.0007550178 0.0079524951 -0.0338996164 0.0002761486 -0.0108178673 -0.0374662001 -0.0009336454 0.0074246427 -0.0377274999 -0.0004797827 0.0070126758 0.1210248683 -0.0000811553 -0.0003951455 0.0015637321 0.0001449917 -0.0004190885 -0.0004722256 0.0002988114 -0.0000103797 -0.0040015307 0.0000787776 -0.0005378831 -0.0000709791 -0.0006619716 0.0011462742 Cartesian Rs * told = -0.301179407 energy= -492.629861 gradient is 0.0000010000 -0.0000024000 -0.0000025000 0.0000030000 0.0000001000 -0.0000426000 0.0006531000 0.0003371000 0.0002696000 -0.0006051000 0.0009633000 0.0001542000 0.0007762000 -0.0020189000 -0.0002498000 -0.0010421000 -0.0015604000 0.0002178000 -0.0023499000 -0.0062175000 0.0000604000 -0.0000214000 0.0006326000 0.0002374000 0.0003265000 -0.0002460000 0.0001350000 0.0001095000 0.0028392000 -0.0005243000 -0.0008848000 -0.0030623000 0.0001236000 -0.0005634000 -0.0003661000 -0.0000474000 -0.0000151000 0.0001820000 -0.0002071000 -0.0001678000 -0.0005242000 0.0004968000 -0.0019936000 0.0037248000 0.0002772000 0.0016929000 -0.0029592000 -0.0000840000 0.0001283000 0.0002790000 -0.0000465000 -0.0000959000 0.0001696000 0.0000405000 -0.0000277000 0.0000935000 0.0011916000 -0.0003438000 Diag of Hessian is 0.3782120000 0.3303104000 0.2558563000 0.8049470000 0.6610300000 0.3807926000 0.2576021000 0.2028803000 0.3799580000 0.2739086000 0.1947693000 0.5301359000 0.7063550000 0.1393390000 0.3893685000 0.6197084000 0.0689830000 0.3154550000 0.6857419000 0.3946911000 0.7880087000 0.7325148000 0.1749816000 0.3569454000 0.3120706000 0.2559491000 0.5280211000 0.3436757000 0.0609081000 0.3157456000 0.5971283000 0.3629914000 0.3980503000 0.2762960000 0.2150115000 0.3697150000 0.2676265000 0.2203910000 0.3751300000 0.2642255000 0.2072272000 0.5554870000 0.7604347000 0.1479078000 0.3859803000 0.4428583000 0.0572796000 0.3742824000 0.2970367000 0.2094416000 0.5513869000 0.3196331000 0.0424041000 0.3943732000 0.2931590000 0.2179582000 0.3699387000 0.3005548000 PES Cartesian grad norm 0.0102912285 projected Cart. grad norm 0.00874760729 ( point ) in bohr,radian 2.0455236865 2.8494836027 1.9040335602 2.3279639750 2.0981021668 2.0435998057 1.8959179552 -0.9174121376 2.0423100792 1.9766713841 -3.0349365368 2.5540717976 2.0140127345 -2.0310058493 2.7617288066 2.2406602626 3.1867352083 2.9009984692 1.8164723409 2.7456344031 2.3344821574 2.0728201770 0.6864040411 2.0560787911 1.9071571565 -1.5719353756 1.8805621251 2.0690562810 0.1450940245 2.8885196528 1.9931888267 0.5469640755 2.0321582298 1.9193774242 -1.0278283389 2.0491103333 1.9214961351 -3.1061051209 2.0465542949 1.9447767654 1.0545910962 2.5362598252 2.0715195050 -2.4520004415 2.7512534810 2.1469847097 3.1148825623 2.0448131240 1.9315906187 2.1013161645 1.8697557991 2.0836564707 0.0469128514 2.0346009801 1.8965022774 0.0111584089 2.0485499572 1.9251731055 ginv I,I is 2.0000001241 1.9999998923 0.8365512172 1.9999999066 0.7670798276 1.9999999856 0.8349195247 1.7228915220 2.0000001804 0.8615062192 1.0669103992 2.0000001812 0.6707644433 1.1067942349 1.9999999853 0.7448606267 0.7783177012 1.9999999916 0.5605837680 0.9156724268 1.9999999969 0.7467423357 1.3175128124 1.9999999084 0.8515696160 1.6427112727 1.9999998623 1.0711194731 2.1400208789 2.0000000623 0.6047054093 1.8987819660 2.0000000945 0.8403850958 1.3750796403 1.9999999344 0.8321149536 0.8500439210 2.0000001112 0.8408153606 1.3933665068 1.9999998746 0.6790566776 0.7840303990 2.0000002318 0.7312973275 0.6913399822 1.9999999079 0.8680467512 1.2474776504 1.9999997894 1.0899397666 2.3264460313 1.9999999098 0.8616854350 1.9479424371 1.0422153012 0.8623090600 gmat I,I is 0.5858288946 0.8642001581 1.8011992510 0.6187274706 1.8977371611 0.8257421485 2.7277596183 2.1381967757 0.8378663241 2.7939704567 1.6626539817 1.9720558563 22.6365463203 3.1363267141 2.4893512221 35.1702082373 12.1519715836 4.2794357396 73.0077459110 32.2542929528 0.9395420810 5.1130108981 3.8574718406 0.9521236517 3.7931602542 3.3822571241 0.9275902269 3.2984642741 2.4900332517 2.9140763122 28.3027336062 24.0250769951 0.9310738870 3.6004111454 3.0070797512 0.9025522259 3.6660630519 3.2066136256 0.8677630685 3.8770145464 3.3242945433 3.4259697695 44.0897345391 19.3875523100 3.2081173181 22.4505489983 17.4058295989 0.9170601650 3.7101740320 3.3658980473 0.9240830346 3.2630418952 2.4290184055 0.8762239028 3.9256384312 3.4333593805 4.8461482941 3.7368575784 ginv*gmat I,I is 0.9999999999 0.9999999999 0.9999999999 0.9999999999 1.0000000000 0.9999999999 1.0000000002 1.0000000000 0.9999999999 0.9999999997 0.9999999999 1.0000000003 1.0000000007 1.0000000001 1.0000000003 1.0000000006 1.0000000000 1.0000000001 1.0000000005 1.0000000016 1.0000000001 0.9999999998 0.9999999998 1.0000000000 0.9999999999 0.9999999997 1.0000000001 1.0000000001 0.9999999997 0.9999999999 0.9999999985 0.9999999976 1.0000000001 1.0000000000 0.9999999999 1.0000000001 1.0000000002 0.9999999997 1.0000000001 1.0000000000 1.0000000004 1.0000000001 0.9999999993 0.9999999992 1.0000000002 1.0000000004 0.9999999995 1.0000000002 1.0000000002 0.9999999999 1.0000000002 1.0000000002 0.9999999998 1.0000000000 1.0000000003 1.0000000002 1.0000000003 1.0000000002 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000002 -0.0000000001 0.0000000001 -0.0000000001 0.0000000002 0.0000000006 0.0000000001 -0.0000000001 -0.0000000009 1.0000000000 -0.0000000002 0.0000000018 0.0000000004 0.0000000000 0.0000000001 0.0000000002 -0.0000000002 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 -0.0000000001 -0.0000000001 0.0000000005 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 -0.0000000002 -0.0000000002 -0.0000000001 0.0000000001 -0.0000000001 -0.0000000002 -0.0000000013 0.0000000004 -0.0000000001 0.0000000004 0.0000000007 0.0000000000 -0.0000000001 0.0000000002 0.0000000000 -0.0000000002 0.0000000002 -0.0000000001 0.0000000000 0.0000000003 -0.0000000003 0.0000000000 PES full grad-metric norm 0.0026498016 metric norm of rsel befor normalization 2.04588552 rgeq(I,I) is -0.1164736329 -0.1272205141 0.0189680623 -0.2570480852 -0.0616905344 -0.1254508400 0.1259220898 -0.0495178738 -0.1176484636 -0.0199042576 -0.0170944631 -0.1772517975 0.1623368962 0.0061125450 -0.0823825916 0.0123363328 -0.0081709843 -0.0602596277 -0.0006345197 -0.0742602490 -0.1675779901 -0.0228151945 -0.0300269928 -0.1187078818 -0.0066765441 0.0079423382 -0.1814870620 0.0044574497 0.0068868369 -0.0836232181 -0.0148912871 0.1078943183 -0.1159393654 0.0506422583 -0.0671232338 -0.1059951827 0.0002234053 -0.0761969913 -0.1082638638 -0.0434043130 -0.0033479844 -0.1061267138 0.0291144008 0.0030131102 -0.0952534546 -0.0078804798 -0.0240693947 -0.1237273430 -0.0441886926 0.0123232944 -0.1723566801 0.0078267321 0.0046437080 -0.1244907835 -0.0400167804 -0.1197842016 -0.1069977447 projected rgnorm 1.27176203E-05 tang is -0.0001696648 -0.0010337535 0.0020600951 0.0009610643 0.0026987015 0.0001221164 0.0001193719 -0.0005298935 0.0002204291 -0.0023318566 0.0010428012 -0.0016407242 0.0027916083 -0.0028669018 -0.0050651831 -0.0188702607 0.0089959057 -0.0002985742 0.0045038172 0.1635418739 -0.0003066441 0.0094085749 -0.1163150371 0.0011778708 0.0092124927 0.1806200739 0.0001434836 0.0062408546 0.0452827011 0.0030950351 -0.0156351817 0.1813113623 0.0007289731 -0.0079266907 0.0335444677 -0.0002783165 0.0108269512 0.0369217779 0.0009663115 -0.0074802923 0.0372548725 0.0004656064 -0.0069681906 -0.1203405708 0.0000877521 0.0003781077 -0.0018627507 -0.0001454578 0.0004236797 0.0004782218 -0.0003006070 0.0000289948 0.0036766774 -0.0000819483 0.0005443023 0.0000678528 0.0006549233 -0.0011654594 tang*gmat*told is -0.999434171 tcov is -0.0006684902 -0.0023318809 -0.0049894526 -0.0016855748 -0.0062649902 0.0172894568 0.1863751700 -0.1006230419 0.1391975499 -0.2847016273 0.4335126101 -0.1474708280 -0.6655731583 -0.4581460920 -0.1050403556 0.9203920945 0.5267256380 -0.1037518817 -2.4625672597 -1.0897306844 0.0182800629 -0.2354385632 0.8262764898 0.1100649559 -0.0735100751 0.0373980749 0.0041432998 0.0589180067 0.5713405618 -0.1118967680 1.3068093136 -1.6004018029 0.0427446643 -0.0562697583 -0.3524513561 0.0661341910 -0.2083784463 0.1057052881 -0.1390343645 0.1166212596 -0.0794992297 -0.0166823118 -0.1499695228 3.4437273030 0.0516032358 0.1524194030 -1.0062010406 -0.1325729681 0.0683894675 0.3357564647 -0.0406116412 -0.0621346480 0.5190758239 0.0977324396 -0.1792517252 0.2933206729 0.4882224233 -0.0689673343 Convergence (no ERROR) - go to next Pred, LA= 13 Energy at pes(x*) = -4.92629861E+02 ch2 1.08244421 cc3 1.50788136 cch3 109.093087 oc4 1.23190513 occ4 120.212399 hc5 1.08142614 hcc5 108.628097 dih5 -52.5638436 hc6 1.08074364 hcc6 113.254928 dih6 -173.889055 nc7 1.3515562 ncc7 115.39443 dih7 -116.368063 cn8 1.46144353 cnc8 128.380376 dih8 182.586478 cc9 1.53514184 ccn9 104.076199 dih9 157.313263 oc10 1.2353544 occ10 118.763848 dih10 39.3280546 hc11 1.08802973 hcn11 109.272056 dih11 -90.0652627 hn12 0.995150336 hnc12 118.548192 dih12 8.31327523 cc13 1.52853834 ccn13 114.201308 dih13 31.3387331 hc14 1.07537152 hcc14 109.972226 dih14 -58.8902259 hc15 1.08434218 hcc15 110.093619 dih15 -177.966714 hc16 1.08298958 hcc16 111.427501 dih16 60.4236189 nc17 1.34213052 ncc17 118.689325 dih17 -140.489277 cn18 1.45590023 cnc18 123.013163 dih18 178.469624 hc19 1.0820682 hcn19 110.67199 dih19 120.396548 hn20 0.989431877 hnc20 119.384722 dih20 2.68790839 hc21 1.07666416 hcn21 108.661576 dih21 0.639329734 hc22 1.08404564 hcn22 110.304294 new step of NewtonTrajectory: Predictor energy before predictor -492.629861 in a.u. absolute in kcal to global Min: 4.58332287 guess point of predictor ch2 1.0824469241 cc3 1.5076622902 cch3 109.0728232347 oc4 1.2321697953 occ4 120.2299673921 hc5 1.0814049595 hcc5 108.6441951520 dih5 -52.5758444121 hc6 1.0807355566 hcc6 113.2623286808 dih6 -173.9321277648 nc7 1.3513725217 ncc7 115.4788108964 dih7 -116.3402948965 cn8 1.4618503470 cnc8 128.2851904033 dih8 182.1440061388 cc9 1.5347541488 ccn9 104.6265966896 dih9 152.7385010255 oc10 1.2352541513 occ10 118.7578064059 dih10 43.9627153048 hc11 1.0875075982 hcn11 109.0388647819 dih11 -94.6190495273 hn12 0.9949462234 hnc12 118.4996717717 dih12 7.5763393019 cc13 1.5288559319 ccn13 114.1378753977 dih13 26.5945913868 hc14 1.0758200324 hcc14 109.9518960812 dih14 -58.7762920913 hc15 1.0842660695 hcc15 110.0500280320 dih15 -177.8267128000 hc16 1.0827262850 hcc16 111.4560189174 dih16 60.6097947238 nc17 1.3421149841 ncc17 118.6224612531 dih17 -135.9828800969 cn18 1.4556895469 cnc18 122.9995531444 dih18 178.6341023516 hc19 1.0821093201 hcn19 110.6654066031 dih19 120.4088106579 hn20 0.9898621618 hnc20 119.3331781704 dih20 2.6425233449 hc21 1.0766974654 hcn21 108.6762408520 dih21 0.6560769710 hc22 1.0839861569 hcn22 110.3284696614 Node 14 ITall 35 30 14 0.000100000012 35 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 14 svd of hessian smallest SVD of hessian is 0.000105052547 Product of SVD of hessian is 6.49567891E-37 vector of singular values of hessian 1.4281813041 1.2329931311 0.9487411283 0.8300720328 0.8006157692 0.7235479237 0.5999210413 0.5623751157 0.5460231115 0.5322131433 0.5219120393 0.4879357368 0.4917504439 0.4949428887 0.4668832652 0.4348284101 0.4133965435 0.4071827106 0.4057484912 0.4026267283 0.3943457557 0.3936871391 0.3866760160 0.3791653703 0.3813221819 0.3748317193 0.3719682740 0.3669312300 0.3282682706 0.3538183555 0.3555154112 0.3487644819 0.3512230026 0.3118390465 0.2849486963 0.2798101559 0.2751864715 0.2625383184 0.2643056914 0.2652246343 0.2391363682 0.2124281623 0.2097184213 0.2079214579 0.1873641606 0.1819678902 0.1494261612 0.1396139864 0.1425498716 0.0987635120 0.0857388497 0.0829299769 0.0598307060 0.0258099334 0.0303476941 0.0173901871 0.0001050525 0.0062412208 0.0046595533 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00669707105 Product of SVD of ginv(i,i) is 1.83953704E-14 vector of singular values 2.6572976056 2.1671334588 1.6594313536 0.7937230809 0.3259983300 7.5475371139 5.2820833843 4.4703390558 4.1780441171 3.8173216352 3.7192233267 3.3914753039 3.1899927253 3.0779901195 2.9327322887 2.7916503890 2.7316349141 2.6760565753 2.3536145470 2.0629515166 1.9115463506 1.7309513038 1.5508549310 1.4257456582 1.1480989561 0.9555839409 0.8991079203 0.8669425790 0.7149425643 0.6559243241 0.6155782928 0.5656013801 0.5050938546 0.4695984066 0.4431735394 0.4151126823 0.4159337128 0.3132718338 0.2994828409 0.2666819362 0.2323959112 0.2549259071 0.2508676297 0.2482062541 0.1981283524 0.1968552000 0.1723969522 0.1583784035 0.1463241300 0.1184936283 0.1020536630 0.0840240017 0.0662174978 0.0523598121 0.0335068471 0.0256756476 0.0066970710 0.0134371991 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 14 ITall = 35+ 0 X is 1.0824469241 1.5076622902 109.0728232347 1.2321697953 120.2299673921 1.0814049595 108.6441951520 -52.5758444121 1.0807355566 113.2623286808 -173.9321277648 1.3513725217 115.4788108964 -116.3402948965 1.4618503470 128.2851904033 182.1440061388 1.5347541488 104.6265966896 152.7385010255 1.2352541513 118.7578064059 43.9627153048 1.0875075982 109.0388647819 -94.6190495273 0.9949462234 118.4996717717 7.5763393019 1.5288559319 114.1378753977 26.5945913868 1.0758200324 109.9518960812 -58.7762920913 1.0842660695 110.0500280320 -177.8267128000 1.0827262850 111.4560189174 60.6097947238 1.3421149841 118.6224612531 -135.9828800969 1.4556895469 122.9995531444 178.6341023516 1.0821093201 110.6654066031 120.4088106579 0.9898621618 119.3331781704 2.6425233449 1.0766974654 108.6762408520 0.6560769710 1.0839861569 110.3284696614 IFLAG is 0 told is read 0.0001696648 0.0010337535 -0.0020600951 -0.0009610643 -0.0026987015 -0.0001221164 -0.0001193719 0.0005298935 -0.0002204291 0.0023318566 -0.0010428012 0.0016407242 -0.0027916083 0.0028669018 0.0050651831 0.0188702607 -0.0089959057 0.0002985742 -0.0045038172 -0.1635418739 0.0003066441 -0.0094085749 0.1163150371 -0.0011778708 -0.0092124927 -0.1806200739 -0.0001434836 -0.0062408546 -0.0452827011 -0.0030950351 0.0156351817 -0.1813113623 -0.0007289731 0.0079266907 -0.0335444677 0.0002783165 -0.0108269512 -0.0369217779 -0.0009663115 0.0074802923 -0.0372548725 -0.0004656064 0.0069681906 0.1203405708 -0.0000877521 -0.0003781077 0.0018627507 0.0001454578 -0.0004236797 -0.0004782218 0.0003006070 -0.0000289948 -0.0036766774 0.0000819483 -0.0005443023 -0.0000678528 -0.0006549233 0.0011654594 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.30363309 energy= -492.628698 gradient is 0.0000109000 -0.0000261000 0.0000396000 0.0008551000 0.0045069000 -0.0000268000 0.0006510000 0.0003335000 0.0002238000 -0.0006501000 0.0008668000 -0.0017331000 0.0055394000 -0.0025383000 -0.0018827000 -0.0102588000 -0.0024954000 0.0007526000 0.0044044000 -0.0087393000 0.0001711000 0.0022917000 0.0019744000 0.0002458000 0.0000966000 0.0001131000 0.0000709000 -0.0003930000 0.0029501000 -0.0008437000 -0.0058241000 -0.0014020000 0.0011756000 -0.0021189000 -0.0007330000 -0.0002343000 0.0013455000 0.0007243000 -0.0001371000 -0.0009902000 0.0009095000 0.0001294000 -0.0036715000 0.0029427000 0.0002761000 0.0015749000 -0.0026170000 -0.0000903000 0.0001423000 0.0002799000 0.0005061000 -0.0005308000 0.0002237000 0.0000419000 0.0000715000 0.0001081000 0.0011233000 -0.0003598000 Diag of Hessian is 0.3782314000 0.3304868000 0.2558885000 0.8025094000 0.6786204000 0.3808792000 0.2576383000 0.2028147000 0.3799527000 0.2739060000 0.1945598000 0.5324028000 0.7236109000 0.1368516000 0.3912793000 0.6718915000 0.0627221000 0.3133908000 0.6315899000 0.4089727000 0.7895163000 0.7094997000 0.1735460000 0.3579939000 0.3137432000 0.2578176000 0.5293394000 0.3394549000 0.0595261000 0.3151391000 0.6368133000 0.3702351000 0.3971496000 0.2794518000 0.2144876000 0.3699061000 0.2677543000 0.2217259000 0.3756379000 0.2643719000 0.2084590000 0.5552818000 0.7689707000 0.1494340000 0.3863235000 0.4422210000 0.0573683000 0.3741556000 0.2970445000 0.2094509000 0.5498924000 0.3213068000 0.0436251000 0.3942741000 0.2930751000 0.2179711000 0.3700374000 0.3003414000 PES Cartesian grad norm 0.0193211158 projected Cart. grad norm 0.0184807295 ( point ) in bohr,radian 2.0455288143 2.8490696294 1.9036798899 2.3284641162 2.0984087906 2.0435597860 1.8961989186 -0.9176215920 2.0422947975 1.9768005540 -3.0356883045 2.5537246866 2.0154854664 -2.0305211987 2.7624975788 2.2389989541 3.1790126199 2.9002658369 1.8260785974 2.6657897375 2.3342927059 2.0727147342 0.7672941302 2.0550921051 1.9030872031 -1.6514139494 1.8801764071 2.0682094349 0.1322320661 2.8891198192 1.9920817269 0.4641631829 2.0330058004 1.9190226054 -1.0258398191 2.0489665019 1.9207353311 -3.1036616364 2.0460567300 1.9452745013 1.0578404769 2.5362304710 2.0703525157 -2.3733489840 2.7508553506 2.1467471809 3.1177532424 2.0448908350 1.9314757133 2.1015301944 1.8705689204 2.0827568659 0.0461207329 2.0346639089 1.8967582216 0.0114507033 2.0484375436 1.9255950543 ginv I,I is 2.0000000272 1.9999999862 0.8365216807 1.9999999285 0.7670622063 2.0000001367 0.8351194549 1.7237309079 1.9999998215 0.8616465631 1.0669179422 2.0000001619 0.6713181386 1.1079856745 2.0000000732 0.7444036208 0.7758878227 1.9999999716 0.5628796192 0.9244786656 1.9999999669 0.7469420955 1.3118177305 1.9999998050 0.8505471078 1.5906608171 2.0000000634 1.0711928307 2.1424534668 1.9999999374 0.6041568127 1.9138510500 2.0000000479 0.8396955712 1.3728499610 2.0000000136 0.8318248500 0.8493713289 1.9999998706 0.8411091216 1.3916245063 1.9999999544 0.6789400027 0.7987349810 2.0000000616 0.7313482823 0.6911755718 2.0000000112 0.8680618956 1.2470320079 2.0000001083 1.0890317519 2.3201948630 1.9999998841 0.8618317543 1.9479591825 1.0227072365 0.8633350498 gmat I,I is 0.5857957747 0.8641605615 1.8013570733 0.6187836660 1.8976658351 0.8247092297 2.7238841726 2.1529332066 0.8365217335 2.7878067718 1.6821568828 1.9217510158 22.0548956803 3.1241736773 2.4723403011 33.9713768331 12.5388718299 4.3183589271 72.5188468389 32.2842122129 0.9400354387 5.1146879342 3.8676831813 0.9543040568 3.7923151323 3.3914864233 0.9277270723 3.2895186702 2.4920277735 2.8974945077 28.2339452371 24.2508899637 0.9313645245 3.5995720352 3.0141959306 0.9023656928 3.6590350909 3.2206992437 0.8693367657 3.8726171213 3.3193176044 3.3951453357 43.0813527352 19.7972119050 3.2810376587 21.7917297990 18.0153529155 0.9184434200 3.7285205755 3.3958383996 0.9244764421 3.2709713494 2.4437712480 0.8757658184 3.9296470063 3.4770527179 5.3737942161 3.7376079244 ginv*gmat I,I is 0.9999999999 1.0000000000 0.9999999999 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000001 1.0000000001 0.9999999998 1.0000000002 1.0000000003 0.9999999998 1.0000000002 0.9999999998 1.0000000017 0.9999999999 1.0000000003 1.0000000017 1.0000000019 1.0000000001 1.0000000001 0.9999999999 0.9999999999 0.9999999999 1.0000000000 0.9999999999 0.9999999999 1.0000000002 0.9999999999 0.9999999989 0.9999999997 1.0000000000 1.0000000000 0.9999999999 1.0000000000 1.0000000002 1.0000000000 1.0000000001 1.0000000002 0.9999999998 0.9999999997 1.0000000003 1.0000000004 1.0000000003 1.0000000006 1.0000000001 1.0000000001 1.0000000001 1.0000000001 0.9999999999 0.9999999998 1.0000000003 1.0000000000 1.0000000002 1.0000000002 1.0000000002 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 0.0000000000 -0.0000000001 0.0000000002 -0.0000000001 0.0000000003 0.0000000011 -0.0000000001 0.0000000002 -0.0000000015 0.9999999999 0.0000000002 0.0000000031 0.0000000012 -0.0000000001 0.0000000002 -0.0000000001 -0.0000000001 0.0000000001 -0.0000000002 0.0000000001 0.0000000000 -0.0000000003 -0.0000000002 -0.0000000001 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 0.0000000000 -0.0000000002 -0.0000000003 0.0000000000 0.0000000000 -0.0000000002 0.0000000001 -0.0000000003 -0.0000000003 0.0000000000 0.0000000003 0.0000000018 0.0000000001 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 0.0000000003 -0.0000000001 0.0000000002 0.0000000003 -0.0000000004 0.0000000002 PES full grad-metric norm 0.00725060396 metric norm of rsel befor normalization 2.05920698 rgeq(I,I) is -0.1163568087 -0.1272597617 0.0190258762 -0.2550217885 -0.0661324845 -0.1254778747 0.1259632551 -0.0493873370 -0.1176521838 -0.0199875287 -0.0171082288 -0.1791168941 0.1675521579 0.0054925606 -0.0819023325 0.0113951184 -0.0106090885 -0.0639364754 -0.0002390316 -0.0804818807 -0.1680998756 -0.0273778210 -0.0276955719 -0.1190949929 -0.0061675577 0.0073480562 -0.1800055048 0.0048174569 0.0064005078 -0.0830513561 -0.0147987134 0.1149510600 -0.1156049468 0.0504380978 -0.0662014793 -0.1061830438 -0.0000090842 -0.0771079016 -0.1081815789 -0.0432421986 -0.0033948713 -0.1060296323 0.0322275127 0.0027255549 -0.0952432809 -0.0072538157 -0.0240944227 -0.1236928567 -0.0442260752 0.0121179987 -0.1717420353 0.0071932806 0.0044949358 -0.1244826604 -0.0400071177 -0.1195046054 -0.1106878961 rgrad is -0.0021769309 -0.0005922651 0.0003618376 0.0032024559 -0.0005080271 0.0007404592 -0.0014036332 0.0012133351 -0.0017190803 -0.0001898341 -0.0047947246 0.0012388255 0.0009920606 -0.0011147922 0.0007250838 -0.0007298570 0.0002146789 0.0012888616 0.0006725773 0.0007275034 -0.0008985627 0.0016722612 -0.0004556354 0.0013312314 0.0008490333 0.0010298539 0.0005820689 -0.0002234372 0.0017574946 -0.0008866749 0.0012140944 0.0019455290 -0.0010442845 -0.0011165925 0.0005599040 0.0003467040 0.0008949662 -0.0013531342 0.0006817610 -0.0000505514 -0.0012415570 0.0011184955 0.0005337527 0.0001832031 0.0001506107 0.0000217411 -0.0000499329 0.0000082576 0.0004710112 0.0007467125 -0.0000424133 0.0007195257 -0.0000506901 -0.0000463347 0.0004351601 0.0000950575 0.0000758223 projected rgnorm 0.00897872503 tang is -0.0002765906 -0.0009663813 0.0039650031 0.0009676818 0.0020909640 0.0002358047 -0.0011362139 0.0002186002 0.0003539270 -0.0031138983 0.0041591639 -0.0012837015 0.0031500916 -0.0074453305 -0.0041228222 -0.0207176743 0.0352053638 0.0002884075 -0.0010542651 0.1958688957 -0.0001092035 0.0089227767 -0.1062020508 0.0015103893 0.0142286355 0.2155275562 0.0003501315 0.0066416077 0.0867126597 0.0028175195 -0.0186457853 0.2202924361 0.0000560937 -0.0089850945 0.0261792529 -0.0001700468 0.0123834539 0.0283171826 0.0022508615 -0.0103586261 0.0290098135 0.0002321137 -0.0066189447 -0.1054686553 0.0002122252 0.0013447594 -0.0136587141 -0.0002527907 0.0007650594 0.0010384417 -0.0005171352 -0.0006335254 0.0002289572 -0.0000320451 0.0007994737 0.0002658701 0.0015187595 -0.0020614935 tang*gmat*told is -0.99486047 tcov is -0.0012442492 -0.0032064238 -0.0080089011 -0.0017382073 -0.0064601063 -0.0125606702 0.2727230607 0.0443590003 0.1271178521 -0.2974514553 0.3938407768 -0.0746324523 -0.4388284995 -0.5403327116 -0.0578780632 0.6354939802 0.0262875883 -0.0646188174 -2.0760595587 -1.0317956994 0.0187875224 -0.1898462368 0.7209673905 0.0908494311 -0.0838358708 -0.0054438978 0.0098458655 0.0415055761 0.5959043299 -0.1048065605 1.4041942936 -1.8198394763 0.0487555445 -0.0764878919 -0.3776478429 0.0682267274 -0.2315922890 0.1305917411 -0.1466612393 0.1747169394 -0.0861483886 0.0449159843 -0.3422689499 3.2110584336 0.0690599112 0.3033211642 -0.7725813395 -0.1077635655 0.0153336768 0.3183091315 -0.0325036364 -0.0610817735 0.4895389796 0.0798695372 -0.1519684490 0.3104537082 0.4915069520 -0.0173328769 delta von pred-step 0.0865706385 step-norm of corrector 0.244912738 dstep is 0.0000155077 0.0009519385 -0.0008293775 -0.0011064782 -0.0007943590 -0.0000040526 -0.0002618594 0.0000314198 -0.0000498129 0.0011649740 -0.0006425623 0.0008047369 -0.0031570610 0.0012046057 0.0017832562 0.0118689405 0.0000669750 0.0001100876 -0.0126002067 -0.0181420038 0.0003392917 -0.0055854400 -0.0116950543 0.0000739744 -0.0020222566 -0.0282879448 0.0000741368 -0.0024231890 -0.0188980599 -0.0023286605 0.0104489575 -0.0258732279 -0.0009514979 0.0048088396 -0.0186767941 0.0003845921 -0.0058336675 -0.0206824168 -0.0003541355 0.0046192069 -0.0216718909 -0.0004040378 0.0053134936 -0.0049377447 0.0003216028 -0.0006090568 -0.0043085100 -0.0000291310 -0.0000605438 -0.0009551637 -0.0005352175 0.0008343343 -0.0048939998 -0.0000237203 -0.0008760350 -0.0005344220 -0.0002036122 0.0002962425 dNewtonStep norm whould be: 2.12109385 +++++++++++++++++++++++++++++++++++++++ Step LA = 14 svd of hessian smallest SVD of hessian is 0.000129920702 Product of SVD of hessian is 4.51336676E-37 vector of singular values of hessian 1.3338321550 1.2114413342 0.9476240534 0.8315240571 0.8055955625 0.7154367251 0.6006396103 0.5597715206 0.5466508263 0.5365178364 0.5221778422 0.4949490643 0.4924742689 0.4881785045 0.4668481136 0.4351262699 0.4134799340 0.4072687825 0.4060795108 0.4028399592 0.3943040600 0.3937858166 0.3866168412 0.3791633805 0.3813849872 0.3758066665 0.3715191111 0.3668222697 0.3283744119 0.3560592801 0.3537159009 0.3489067242 0.3522838289 0.3112484294 0.2843223223 0.2785482763 0.2752998851 0.2621308615 0.2652067670 0.2647008484 0.2389910110 0.2122890385 0.2100123620 0.2073246248 0.1863828016 0.1819715754 0.1475987222 0.1395874713 0.1423282675 0.1000073403 0.0880508412 0.0830271345 0.0597342018 0.0261326209 0.0299475321 0.0160857420 0.0001299207 0.0040501105 0.0044383444 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.0066804973 Product of SVD of ginv(i,i) is 1.87146559E-14 vector of singular values 2.6564252390 2.1670491613 1.6603662006 0.7933575576 0.3259077057 7.6661910318 5.2919732698 4.4687740947 4.1729510506 3.8213952031 3.7165760513 3.3920512100 3.1913079643 3.0803088807 2.9258574621 2.7916784638 2.7311132721 2.6819244969 2.3542562952 2.0644582378 1.9153145266 1.7334282612 1.5491527146 1.4252381751 1.1463389336 0.9537093299 0.8990303117 0.8670331262 0.7135746809 0.6563268300 0.6173782391 0.5649607603 0.5049198508 0.4701207646 0.4414121513 0.4154015597 0.4157808186 0.3138625715 0.2991640036 0.2667048277 0.2553260180 0.2323118452 0.2506613877 0.2480945784 0.1979847081 0.1967729205 0.1724936423 0.1585268539 0.1451961495 0.1196420315 0.1019729121 0.0842511427 0.0659150713 0.0519979882 0.0338224455 0.0256139021 0.0066804973 0.0135106183 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 14 ITall = 35+ 1 X is 1.0824551304 1.5081660342 109.0253034018 1.2315842724 120.1844539714 1.0814028150 108.6291917109 -52.5740441880 1.0807091967 113.3290767755 -173.9689438747 1.3517983700 115.2979246272 -116.2712760718 1.4627940053 128.9652306002 182.1478435248 1.5348124046 103.9046580261 151.6990407758 1.2354336967 118.4377842653 43.2926380499 1.0875467437 108.9229980139 -96.2398293749 0.9949854549 118.3608332682 6.4935602302 1.5276236582 114.7365565646 25.1121646286 1.0753165216 110.2274222943 -59.8463935675 1.0844695868 109.7157835026 -179.0117279926 1.0825388846 111.7206799766 59.3680868385 1.3419011766 118.9269020102 -136.2657920259 1.4558597317 122.9646567581 178.3872429144 1.0820939047 110.6619376971 120.3540838100 0.9895789370 119.3809820051 2.3621178113 1.0766849131 108.6260477449 0.6254568479 1.0838784100 110.3454431079 told is read 0.0002765906 0.0009663813 -0.0039650031 -0.0009676818 -0.0020909640 -0.0002358047 0.0011362139 -0.0002186002 -0.0003539270 0.0031138983 -0.0041591639 0.0012837015 -0.0031500916 0.0074453305 0.0041228222 0.0207176743 -0.0352053638 -0.0002884075 0.0010542651 -0.1958688957 0.0001092035 -0.0089227767 0.1062020508 -0.0015103893 -0.0142286355 -0.2155275562 -0.0003501315 -0.0066416077 -0.0867126597 -0.0028175195 0.0186457853 -0.2202924361 -0.0000560937 0.0089850945 -0.0261792529 0.0001700468 -0.0123834539 -0.0283171826 -0.0022508615 0.0103586261 -0.0290098135 -0.0002321137 0.0066189447 0.1054686553 -0.0002122252 -0.0013447594 0.0136587141 0.0002527907 -0.0007650594 -0.0010384417 0.0005171352 0.0006335254 -0.0002289572 0.0000320451 -0.0007994737 -0.0002658701 -0.0015187595 0.0020614935 Cartesian Rs * told = -0.365046093 energy= -492.628756 gradient is 0.0000049000 -0.0000148000 -0.0000247000 -0.0000097000 0.0002607000 -0.0000314000 0.0005246000 0.0002562000 0.0002300000 -0.0004877000 0.0008148000 0.0000082000 0.0008710000 -0.0017694000 -0.0004194000 -0.0010820000 -0.0013796000 0.0000201000 -0.0031023000 -0.0051101000 0.0000063000 -0.0002212000 0.0005134000 0.0002026000 0.0003103000 -0.0001774000 0.0001055000 0.0002454000 0.0023198000 -0.0004259000 -0.0008256000 -0.0027306000 0.0001551000 -0.0004560000 -0.0002117000 -0.0000416000 -0.0000164000 0.0001292000 -0.0001991000 -0.0000779000 -0.0004146000 0.0003870000 -0.0016537000 0.0032952000 0.0002462000 0.0013326000 -0.0026029000 -0.0000761000 0.0000904000 0.0002018000 -0.0000353000 -0.0001207000 0.0001516000 0.0000393000 -0.0000600000 0.0000836000 0.0010857000 -0.0002643000 Diag of Hessian is 0.3782028000 0.3299444000 0.2558505000 0.8058583000 0.6622265000 0.3808555000 0.2577249000 0.2029285000 0.3800010000 0.2740109000 0.1943710000 0.5294796000 0.7101475000 0.1356447000 0.3874410000 0.6262131000 0.0641591000 0.3141548000 0.6584596000 0.4002849000 0.7880576000 0.7219991000 0.1767877000 0.3577431000 0.3136843000 0.2599682000 0.5287784000 0.3437309000 0.0610668000 0.3165467000 0.5977710000 0.3559544000 0.3979806000 0.2757575000 0.2104091000 0.3694966000 0.2694089000 0.2222732000 0.3762543000 0.2641004000 0.2070293000 0.5558748000 0.7548933000 0.1483689000 0.3860305000 0.4428185000 0.0573579000 0.3742170000 0.2970629000 0.2094280000 0.5507509000 0.3196853000 0.0428422000 0.3943077000 0.2933187000 0.2181624000 0.3703219000 0.3001112000 PES Cartesian grad norm 0.00909492294 projected Cart. grad norm 0.00786481592 ( point ) in bohr,radian 2.0455443220 2.8500215678 1.9028505123 2.3273576379 2.0976144315 2.0435557335 1.8959370591 -0.9175901722 2.0422449845 1.9779655280 -3.0363308668 2.5545294235 2.0123284055 -2.0293165929 2.7642808350 2.2508678946 3.1790795949 2.9003759245 1.8134783907 2.6476477337 2.3346319977 2.0671292942 0.7555990758 2.0551660794 1.9010649465 -1.6797018941 1.8802505439 2.0657862459 0.1133340062 2.8867911587 2.0025306845 0.4382899551 2.0320543026 1.9238314450 -1.0445166132 2.0493510939 1.9149016635 -3.1243440532 2.0457025945 1.9498937082 1.0361685859 2.5358264332 2.0756660093 -2.3782867287 2.7511769533 2.1461381240 3.1134447324 2.0448617041 1.9314151695 2.1005750307 1.8700337029 2.0835912003 0.0412267331 2.0346401885 1.8958821866 0.0109162813 2.0482339314 1.9258912968 ginv I,I is 2.0000000769 1.9999999558 0.8360426318 2.0000002450 0.7670629547 1.9999999545 0.8348351079 1.7220703774 2.0000001445 0.8618310350 1.0673438963 2.0000001342 0.6701001599 1.1049811208 1.9999999009 0.7463300408 0.7895738938 2.0000000146 0.5594342555 0.9500833987 1.9999998960 0.7453428105 1.2903759449 2.0000001639 0.8494234801 1.5982387561 2.0000001908 1.0699972093 2.1292083132 1.9999999694 0.6066063175 1.9770874269 2.0000001551 0.8422235956 1.3880506766 1.9999999382 0.8302498695 0.8487134821 1.9999998110 0.8432371183 1.4189103828 2.0000001322 0.6803033496 0.8010965152 2.0000000529 0.7312458123 0.6918103233 1.9999999580 0.8679807466 1.2467978356 2.0000000868 1.0898566832 2.3368101511 2.0000001222 0.8614725950 1.9448357896 1.0204639419 0.8635210957 gmat I,I is 0.5856727967 0.8641417764 1.8025690650 0.6186283013 1.8979866479 0.8242804769 2.7231460783 2.1552222870 0.8368212721 2.7878089594 1.6816262810 1.9279873021 22.0592405071 3.1232633800 2.4811604761 33.8552041183 12.6416487299 4.3262764308 73.2605219638 32.1566238262 0.9397916143 5.1202026025 3.9058911618 0.9538887383 3.7921904577 3.4035769865 0.9273341697 3.2896424597 2.5075823952 2.8894945915 28.0155867148 24.0710835966 0.9312096390 3.5855753537 2.9987853758 0.9015457060 3.6709046987 3.2327908507 0.8682572420 3.8673269103 3.3034078574 3.4121832839 42.9024689442 19.5923955584 3.2869401461 21.8152711437 17.9571772384 0.9195949628 3.7293026723 3.4004721960 0.9245112137 3.2680662169 2.4426664530 0.8762005710 3.9323172360 3.4872296496 5.4242047005 3.7340657463 ginv*gmat I,I is 0.9999999999 1.0000000001 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000002 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.9999999994 1.0000000004 1.0000000000 1.0000000015 0.9999999998 0.9999999999 0.9999999966 1.0000000002 0.9999999999 0.9999999997 0.9999999999 0.9999999999 0.9999999999 0.9999999999 1.0000000002 1.0000000000 1.0000000002 0.9999999999 1.0000000014 1.0000000008 1.0000000001 1.0000000000 1.0000000001 1.0000000000 1.0000000003 0.9999999999 1.0000000001 0.9999999996 1.0000000002 1.0000000003 0.9999999993 0.9999999993 1.0000000001 0.9999999986 1.0000000012 1.0000000000 1.0000000002 0.9999999997 0.9999999999 1.0000000000 1.0000000002 1.0000000000 0.9999999999 0.9999999999 0.9999999998 1.0000000002 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 -0.0000000001 0.0000000002 0.0000000000 0.0000000003 0.0000000010 0.0000000000 0.0000000002 -0.0000000013 0.9999999998 0.0000000003 0.0000000026 0.0000000010 -0.0000000001 0.0000000003 0.0000000000 0.0000000000 -0.0000000002 -0.0000000002 0.0000000001 0.0000000001 0.0000000000 -0.0000000001 -0.0000000004 -0.0000000002 0.0000000000 0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 -0.0000000002 0.0000000000 0.0000000000 -0.0000000001 0.0000000002 -0.0000000004 -0.0000000003 0.0000000001 0.0000000005 0.0000000013 0.0000000001 -0.0000000001 0.0000000002 -0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000002 0.0000000001 -0.0000000002 0.0000000002 PES full grad-metric norm 0.00227078536 metric norm of rsel befor normalization 2.03928741 rgeq(I,I) is -0.1160728871 -0.1270595461 0.0191882167 -0.2562868351 -0.0662152462 -0.1253533563 0.1256161907 -0.0493588848 -0.1177116005 -0.0200517228 -0.0171707105 -0.1780352430 0.1651760279 0.0048648667 -0.0804528758 0.0082009532 -0.0118692056 -0.0633799638 -0.0005765957 -0.0799229229 -0.1677244047 -0.0258208513 -0.0278132804 -0.1191340010 -0.0061715814 0.0072269198 -0.1810521724 0.0037700916 0.0055665663 -0.0836368279 -0.0147662236 0.1127400211 -0.1165713234 0.0510802474 -0.0658213281 -0.1060329513 -0.0007337976 -0.0776407777 -0.1085149232 -0.0435247021 -0.0032587378 -0.1059831737 0.0324575925 0.0020208463 -0.0952154335 -0.0076476855 -0.0240780203 -0.1236942014 -0.0442709050 0.0120668770 -0.1722025171 0.0075369505 0.0044355560 -0.1244673975 -0.0399224280 -0.1195431263 -0.1110803024 projected rgnorm 0.000410615027 tang is -0.0002112002 -0.0008749285 0.0026753623 0.0008001558 0.0021745992 0.0001495946 -0.0001999809 -0.0000271605 0.0002915397 -0.0026413079 0.0024219506 -0.0013398252 0.0022763577 -0.0044974306 -0.0039048789 -0.0193623588 0.0086108453 0.0005636175 -0.0017184162 0.2167998732 0.0000477020 0.0080625073 -0.0911068899 0.0014719976 0.0144872981 0.2346466961 0.0003469937 0.0053891086 0.0803846988 0.0021245798 -0.0173726196 0.2403254577 -0.0000494524 -0.0074094613 0.0176646257 -0.0002921883 0.0118156677 0.0169790438 0.0023684123 -0.0105013938 0.0191304870 0.0000023219 -0.0053413151 -0.0907668919 0.0002452746 0.0005971942 -0.0091221522 -0.0002012527 0.0005018924 0.0008738156 -0.0005017182 0.0000969857 0.0005495733 -0.0000745946 0.0007119038 0.0002558083 0.0010499526 -0.0017083291 tang*gmat*told is -0.986370298 tcov is -0.0008454640 -0.0024839127 -0.0058038013 -0.0015071729 -0.0057269266 -0.0036056410 0.2473329352 0.0059459253 0.1330501419 -0.2936967947 0.4178029629 -0.0763349672 -0.3939186239 -0.5883720334 -0.0859582388 0.5856651080 0.1330714087 -0.0729807552 -2.2901647680 -1.3316412019 0.0192976345 -0.1982228753 0.6976421905 0.1006695246 -0.0352221725 0.0086965899 0.0118065930 0.0694971531 0.6718423389 -0.0990430315 1.1998631837 -1.6613231192 0.0495641630 -0.0759353997 -0.3343899576 0.0583694962 -0.1898678192 0.1309878802 -0.1357528301 0.1408028003 -0.0909306823 0.0428118706 -0.3594827548 3.1140059080 0.0739833388 0.3013258130 -0.9639239533 -0.1086533932 0.0308891001 0.2876057249 -0.0347495837 -0.0654028309 0.4443660830 0.0805117334 -0.1538207535 0.2715501649 0.5294012922 -0.0447583701 delta von pred-step 0.00943226664 step-norm of corrector 0.0265918473 dstep is 0.0000041666 0.0001230864 0.0000108844 -0.0000206499 -0.0002197490 -0.0000310671 0.0000832457 0.0002451505 -0.0000116000 0.0000176516 0.0000909448 0.0001158376 -0.0003072304 0.0002801364 0.0001318752 0.0013590426 0.0016997519 0.0003727040 0.0006900689 -0.0087320279 0.0000079273 0.0001962128 -0.0031662518 0.0000372118 -0.0006062729 -0.0091244319 0.0000041137 -0.0006109463 -0.0028177778 0.0001756407 0.0007019881 -0.0095516622 -0.0000340836 0.0001812668 -0.0003036829 0.0000347461 -0.0001917452 0.0004403170 -0.0000825258 0.0003145659 0.0001143816 0.0000646645 -0.0000212685 -0.0043979707 -0.0000025668 -0.0000505110 0.0010250336 0.0000011705 -0.0000108655 -0.0000672180 -0.0000241215 0.0001629874 0.0009678492 0.0000076560 -0.0000244315 -0.0000315926 0.0000189289 0.0000376453 dNewtonStep norm whould be: 2.96312275 +++++++++++++++++++++++++++++++++++++++ Step LA = 14 svd of hessian smallest SVD of hessian is 0.000140709295 Product of SVD of hessian is 4.82931459E-37 vector of singular values of hessian 1.3316132209 1.2111271899 0.9475625200 0.8315453641 0.8053726807 0.7146612424 0.6006423262 0.5594555303 0.5466545537 0.5364209228 0.5221094168 0.4949507737 0.4924907436 0.4881091782 0.4668015598 0.4350827720 0.4134801464 0.4072056573 0.4060676469 0.4029399891 0.3943006941 0.3937757592 0.3865534977 0.3791674467 0.3813779999 0.3757321004 0.3714157667 0.3667891523 0.3283414630 0.3560458393 0.3536882489 0.3489049295 0.3521885659 0.3112006088 0.2842084288 0.2785331711 0.2753116578 0.2620797182 0.2652481544 0.2647198418 0.2389284602 0.2122350716 0.2100637058 0.2072817572 0.1862620159 0.1819766598 0.1474932897 0.1395813950 0.1423362535 0.1000972159 0.0880503064 0.0830271801 0.0597327000 0.0261180851 0.0298913865 0.0160643551 0.0001407093 0.0040453075 0.0044466000 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00668447662 Product of SVD of ginv(i,i) is 1.88058193E-14 vector of singular values 2.6562729090 2.1670512573 1.6605043999 0.7932896517 0.3258850409 7.6794895999 5.2913096565 4.4661627501 4.1731145072 3.8215355151 3.7161920102 3.3919266348 3.1912908434 3.0805112532 2.9254620204 2.7917332673 2.7311678624 2.6821302215 2.3540862957 2.0645721325 1.9163396266 1.7336984995 1.5482644059 1.4254280960 1.1460285059 0.9539612654 0.8992732760 0.8668309439 0.7134829928 0.6562852595 0.6174247095 0.5651538509 0.5049155947 0.4701848644 0.4411140011 0.4155168303 0.4157387078 0.3139430224 0.2991222575 0.2667827859 0.2553241914 0.2323515430 0.2506926454 0.2481037518 0.1980086532 0.1968310804 0.1725457634 0.1583919171 0.1453510114 0.1199009335 0.1019768224 0.0842811376 0.0658882214 0.0519771361 0.0337761987 0.0255650170 0.0066844766 0.0135530816 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 14 ITall = 35+ 2 X is 1.0824573352 1.5082311687 109.0259270338 1.2315733449 120.1718632822 1.0813863750 108.6339613371 -52.5599981013 1.0807030582 113.3300881351 -173.9637331223 1.3518596686 115.2803216237 -116.2552254394 1.4628637906 129.0430980046 182.2452321347 1.5350096310 103.9441960627 151.1987324296 1.2354378917 118.4490264323 43.1112251849 1.0875664353 108.8882611355 -96.7626208147 0.9949876318 118.3258286236 6.3321134521 1.5277166032 114.7767775205 24.5648946991 1.0752984853 110.2378081192 -59.8637933174 1.0844879737 109.7047973114 -178.9864996865 1.0824952138 111.7387032733 59.3746404186 1.3419353956 118.9256834123 -136.5177771867 1.4558583734 122.9617626921 178.4459730129 1.0820945241 110.6613151502 120.3502324999 0.9895661725 119.3903204974 2.4175714868 1.0766889645 108.6246479239 0.6236467243 1.0838884268 110.3476000236 told is read 0.0002112002 0.0008749285 -0.0026753623 -0.0008001558 -0.0021745992 -0.0001495946 0.0001999809 0.0000271605 -0.0002915397 0.0026413079 -0.0024219506 0.0013398252 -0.0022763577 0.0044974306 0.0039048789 0.0193623588 -0.0086108453 -0.0005636175 0.0017184162 -0.2167998732 -0.0000477020 -0.0080625073 0.0911068899 -0.0014719976 -0.0144872981 -0.2346466961 -0.0003469937 -0.0053891086 -0.0803846988 -0.0021245798 0.0173726196 -0.2403254577 0.0000494524 0.0074094613 -0.0176646257 0.0002921883 -0.0118156677 -0.0169790438 -0.0023684123 0.0105013938 -0.0191304870 -0.0000023219 0.0053413151 0.0907668919 -0.0002452746 -0.0005971942 0.0091221522 0.0002012527 -0.0005018924 -0.0008738156 0.0005017182 -0.0000969857 -0.0005495733 0.0000745946 -0.0007119038 -0.0002558083 -0.0010499526 0.0017083291 Cartesian Rs * told = -0.399701995 energy= -492.628716 gradient is 0.0000023000 -0.0000029000 -0.0000039000 0.0000056000 -0.0000051000 -0.0000428000 0.0005606000 0.0002979000 0.0002290000 -0.0005125000 0.0008123000 0.0001149000 0.0006063000 -0.0016858000 -0.0002236000 -0.0007353000 -0.0013579000 0.0001325000 -0.0028022000 -0.0051441000 0.0000478000 -0.0000701000 0.0005235000 0.0002047000 0.0002873000 -0.0001658000 0.0001094000 0.0001750000 0.0023785000 -0.0003551000 -0.0004941000 -0.0026395000 0.0001106000 -0.0004153000 -0.0003359000 -0.0000214000 0.0000032000 0.0001596000 -0.0001773000 -0.0000914000 -0.0004248000 0.0003881000 -0.0016038000 0.0031636000 0.0002392000 0.0013323000 -0.0025886000 -0.0000766000 0.0000885000 0.0001939000 -0.0000410000 -0.0000990000 0.0001289000 0.0000433000 -0.0000648000 0.0000827000 0.0010936000 -0.0002601000 Diag of Hessian is 0.3781957000 0.3298669000 0.2558381000 0.8058541000 0.6616467000 0.3808918000 0.2576960000 0.2029117000 0.3800126000 0.2740618000 0.1943438000 0.5292260000 0.7099592000 0.1355004000 0.3870909000 0.6247241000 0.0639687000 0.3137887000 0.6589938000 0.3994867000 0.7880008000 0.7221603000 0.1768257000 0.3576736000 0.3138265000 0.2601766000 0.5287791000 0.3438629000 0.0611349000 0.3163806000 0.5975781000 0.3545288000 0.3979907000 0.2756152000 0.2101068000 0.3694429000 0.2695265000 0.2224614000 0.3763935000 0.2641790000 0.2068709000 0.5557764000 0.7551343000 0.1482756000 0.3860426000 0.4429717000 0.0573657000 0.3742137000 0.2970637000 0.2094214000 0.5507989000 0.3196559000 0.0427801000 0.3942996000 0.2933354000 0.2181801000 0.3703010000 0.3001226000 PES Cartesian grad norm 0.00883192562 projected Cart. grad norm 0.00758416369 ( point ) in bohr,radian 2.0455484884 2.8501446542 1.9028613968 2.3273369879 2.0973946825 2.0435246664 1.8960203048 -0.9173450217 2.0422333844 1.9779831795 -3.0362399220 2.5546452611 2.0120211751 -2.0290364566 2.7644127102 2.2522269372 3.1807793468 2.9007486284 1.8141684596 2.6389157057 2.3346399251 2.0673255070 0.7524328240 2.0552032911 1.9004586736 -1.6888263261 1.8802546577 2.0651752996 0.1105162283 2.8869667994 2.0032326726 0.4287382929 2.0320202189 1.9240127119 -1.0448202961 2.0493858402 1.9147099183 -3.1239037361 2.0456200686 1.9502082740 1.0362829675 2.5358910978 2.0756447407 -2.3826846994 2.7511743865 2.1460876130 3.1144697660 2.0448628746 1.9314043040 2.1005078127 1.8700095815 2.0837541877 0.0421945823 2.0346478445 1.8958577551 0.0108846887 2.0482528604 1.9259289421 ginv I,I is 1.9999997305 1.9999998793 0.8360178382 2.0000001173 0.7669856934 1.9999998668 0.8348525021 1.7218260432 2.0000000382 0.8618157141 1.0672226249 2.0000000908 0.6699644794 1.1047912942 2.0000000950 0.7465598043 0.7912636813 2.0000001669 0.5595046008 0.9538550804 2.0000001588 0.7453115847 1.2919335792 2.0000000881 0.8491719775 1.5954516844 1.9999998992 1.0697336825 2.1268793330 1.9999998903 0.6067005684 1.9850310340 1.9999999441 0.8422634595 1.3890709188 2.0000000807 0.8301346642 0.8487747027 2.0000000889 0.8433427893 1.4202399037 1.9999999908 0.6802010970 0.8002054397 2.0000000405 0.7312145087 0.6916808591 2.0000000594 0.8679771348 1.2467306590 2.0000001568 1.0899129176 2.3370987340 1.9999998511 0.8614608422 1.9446259378 1.0210147032 0.8635586018 gmat I,I is 0.5856698667 0.8641327240 1.8026188101 0.6185966629 1.8982728358 0.8242243762 2.7228949789 2.1557841038 0.8367010939 2.7872679836 1.6822637181 1.9255679275 22.0288512211 3.1227132639 2.4828468824 33.7706228715 12.6700176690 4.3263249195 73.2640398106 32.0698264494 0.9397781366 5.1200252293 3.9047219662 0.9538613078 3.7931783358 3.4049617259 0.9272554291 3.2892108949 2.5095601095 2.8890871311 28.0409459047 24.0319764762 0.9312142592 3.5842891952 2.9983467454 0.9015340988 3.6721194690 3.2330708545 0.8682151607 3.8663837938 3.3021459298 3.4152431543 42.9057239314 19.5881523820 3.2887942880 21.8244171287 17.9260122137 0.9194632010 3.7291475015 3.3985859207 0.9244442295 3.2679309227 2.4417900991 0.8760770719 3.9321805374 3.4851123627 5.4098031983 3.7341645907 ginv*gmat I,I is 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000002 1.0000000001 1.0000000001 0.9999999999 1.0000000000 0.9999999999 1.0000000000 1.0000000000 0.9999999987 1.0000000000 0.9999999997 0.9999999999 0.9999999998 1.0000000005 0.9999999965 1.0000000002 1.0000000001 1.0000000000 1.0000000002 1.0000000000 1.0000000001 0.9999999999 0.9999999999 1.0000000001 0.9999999999 0.9999999998 0.9999999999 0.9999999984 1.0000000001 1.0000000000 0.9999999996 0.9999999999 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000001 0.9999999972 0.9999999999 1.0000000000 0.9999999975 0.9999999990 1.0000000000 0.9999999999 1.0000000000 0.9999999999 0.9999999998 1.0000000001 1.0000000001 1.0000000002 1.0000000000 0.9999999998 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.0000000002 -0.0000000001 0.0000000000 -0.0000000003 -0.0000000011 0.0000000002 -0.0000000002 0.0000000011 0.9999999998 0.0000000001 -0.0000000022 0.0000000018 -0.0000000001 -0.0000000001 -0.0000000005 -0.0000000001 0.0000000002 0.0000000000 0.0000000001 -0.0000000001 0.0000000001 0.0000000003 -0.0000000005 -0.0000000015 0.0000000001 0.0000000000 0.0000000000 -0.0000000001 0.0000000004 0.0000000002 0.0000000000 0.0000000002 -0.0000000001 0.0000000000 0.0000000021 -0.0000000006 0.0000000001 -0.0000000010 0.0000000004 0.0000000000 0.0000000001 -0.0000000001 0.0000000001 0.0000000001 0.0000000001 0.0000000001 0.0000000000 -0.0000000001 -0.0000000003 0.0000000002 PES full grad-metric norm 0.00222175807 metric norm of rsel befor normalization 2.03715311 rgeq(I,I) is -0.1160710953 -0.1270271805 0.0192038194 -0.2561702633 -0.0664619920 -0.1253871175 0.1255830076 -0.0493556070 -0.1177099947 -0.0200294707 -0.0171872355 -0.1779987530 0.1652191097 0.0048817051 -0.0802936582 0.0082088041 -0.0121902806 -0.0632943832 -0.0005653026 -0.0799294780 -0.1677228112 -0.0256527927 -0.0278783439 -0.1191225653 -0.0061314867 0.0071754712 -0.1810341785 0.0036375506 0.0053099640 -0.0835942826 -0.0148189842 0.1129779479 -0.1166263683 0.0510321078 -0.0657698804 -0.1060302249 -0.0006939161 -0.0777084459 -0.1085702514 -0.0435371404 -0.0032466580 -0.1059713976 0.0322484764 0.0021030599 -0.0952211588 -0.0075547077 -0.0240667758 -0.1236949535 -0.0442728425 0.0120619659 -0.1722157487 0.0074836057 0.0044356466 -0.1244613423 -0.0399078210 -0.1194972152 -0.1112946425 projected rgnorm 2.35755337E-05 tang is -0.0002192577 -0.0008517881 0.0026974691 0.0007911356 0.0021552623 0.0001577240 -0.0002177217 0.0000518551 0.0002945977 -0.0026397809 0.0024956439 -0.0013531059 0.0021833759 -0.0046362059 -0.0038223827 -0.0191910256 0.0077030539 0.0005818370 -0.0023406696 0.2209738977 0.0000708815 0.0079967329 -0.0892802202 0.0014654928 0.0149355582 0.2389293620 0.0003670030 0.0053904198 0.0821944450 0.0020877887 -0.0173702916 0.2451759985 -0.0001238255 -0.0072899958 0.0158381463 -0.0003002390 0.0118468308 0.0147702457 0.0024562527 -0.0106546341 0.0171257156 -0.0000234504 -0.0052582851 -0.0882531324 0.0002600812 0.0005809215 -0.0101250316 -0.0002077308 0.0005221305 0.0008761116 -0.0005047271 0.0001132847 -0.0003263247 -0.0000740380 0.0007096390 0.0002511699 0.0010582011 -0.0017410625 tang*gmat*told is -0.999099174 tcov is -0.0008513410 -0.0025020580 -0.0058411631 -0.0015029484 -0.0057164102 -0.0050781264 0.2509507610 0.0143972224 0.1317811074 -0.2929374133 0.4148880825 -0.0685368234 -0.3658049981 -0.5976659360 -0.0835398489 0.5408684390 0.0992101989 -0.0683058846 -2.2464656198 -1.3447022065 0.0193264489 -0.1945635642 0.6856424833 0.0994306893 -0.0323621006 0.0046004209 0.0121494302 0.0695438309 0.6806175972 -0.1001996849 1.1880467513 -1.6632707905 0.0497137325 -0.0786276617 -0.3321170035 0.0575181199 -0.1895002221 0.1328080694 -0.1352679568 0.1414669924 -0.0911618502 0.0465743752 -0.3630897131 3.0856811256 0.0750243762 0.3088435221 -0.9470208850 -0.1068123336 0.0286210476 0.2857760825 -0.0341488844 -0.0646725674 0.4409998599 0.0788310276 -0.1501135578 0.2693093374 0.5242900872 -0.0414698033 Convergence (no ERROR) - go to next Pred, LA= 14 Energy at pes(x*) = -4.92628716E+02 ch2 1.08245734 cc3 1.50823117 cch3 109.025927 oc4 1.23157334 occ4 120.171863 hc5 1.08138637 hcc5 108.633961 dih5 -52.5599981 hc6 1.08070306 hcc6 113.330088 dih6 -173.963733 nc7 1.35185967 ncc7 115.280322 dih7 -116.255225 cn8 1.46286379 cnc8 129.043098 dih8 182.245232 cc9 1.53500963 ccn9 103.944196 dih9 151.198732 oc10 1.23543789 occ10 118.449026 dih10 43.1112252 hc11 1.08756644 hcn11 108.888261 dih11 -96.7626208 hn12 0.994987632 hnc12 118.325829 dih12 6.33211345 cc13 1.5277166 ccn13 114.776778 dih13 24.5648947 hc14 1.07529849 hcc14 110.237808 dih14 -59.8637933 hc15 1.08448797 hcc15 109.704797 dih15 -178.9865 hc16 1.08249521 hcc16 111.738703 dih16 59.3746404 nc17 1.3419354 ncc17 118.925683 dih17 -136.517777 cn18 1.45585837 cnc18 122.961763 dih18 178.445973 hc19 1.08209452 hcn19 110.661315 dih19 120.350232 hn20 0.989566173 hnc20 119.39032 dih20 2.41757149 hc21 1.07668896 hcn21 108.624648 dih21 0.623646724 hc22 1.08388843 hcn22 110.3476 new step of NewtonTrajectory: Predictor energy before predictor -492.628716 in a.u. absolute in kcal to global Min: 5.30187513 guess point of predictor ch2 1.0824593980 cc3 1.5079765486 cch3 109.0085942329 oc4 1.2318752863 occ4 120.1930630350 hc5 1.0813663591 hcc5 108.6506989656 dih5 -52.5729893485 hc6 1.0806970027 hcc6 113.3332540583 dih6 -174.0048309013 nc7 1.3516455387 ncc7 115.3771085253 dih7 -116.2327738459 cn8 1.4632072670 cnc8 128.9005428137 dih8 181.7964337900 cc9 1.5346059711 ccn9 104.5372440577 dih9 146.7202056082 oc10 1.2353261545 occ10 118.4622837570 dih10 47.7991040260 hc11 1.0870406264 hcn11 108.6644827125 dih11 -101.1824344498 hn12 0.9947809306 hnc12 118.2881731167 dih12 5.6729416357 cc13 1.5281054055 ccn13 114.6734139930 dih13 19.9476090575 hc14 1.0757795968 hcc14 110.1996089980 dih14 -59.6818906988 hc15 1.0843979924 hcc15 109.6827833738 dih15 -178.7740116563 hc16 1.0822463559 hcc16 111.7495536681 dih16 59.6380133614 nc17 1.3419310863 ncc17 118.8398684630 dih17 -131.9779495527 cn18 1.4556371403 cnc18 122.9505151922 dih18 178.6222089502 hc19 1.0821365718 hcn19 110.6549872719 dih19 120.3661566414 hn20 0.9900149569 hnc20 119.3352055434 dih20 2.3862459322 hc21 1.0767227963 hcn21 108.6425370028 dih21 0.6424208517 hc22 1.0838350482 hcn22 110.3705802613 Node 15 ITall 38 30 15 0.000100000012 38 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 15 svd of hessian smallest SVD of hessian is 0.000145049109 Product of SVD of hessian is 8.7429934E-37 vector of singular values of hessian 1.3981032918 1.2260457893 0.9309820260 0.8310853735 0.7974166974 0.7176292850 0.5990489229 0.5630373781 0.5455703168 0.5311688728 0.5214240386 0.4949122320 0.4926713482 0.4864986357 0.4669657807 0.4338442982 0.4134671444 0.4067994562 0.4056666904 0.4029324457 0.3942522868 0.3936880046 0.3856950629 0.3792883132 0.3812866660 0.3752956371 0.3691580052 0.3662926735 0.3283616133 0.3535774687 0.3558740105 0.3110303345 0.3498733886 0.3492175385 0.2852015428 0.2800912850 0.2754037764 0.2622276118 0.2651733361 0.2650147110 0.2400310080 0.2129966336 0.2096820398 0.2081014326 0.1865320176 0.1819075870 0.1479653511 0.1395481652 0.1428368196 0.0990980587 0.0843316697 0.0827854640 0.0597841156 0.0254833268 0.0307704637 0.0184467779 0.0001450491 0.0063137048 0.0040389328 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00692341113 Product of SVD of ginv(i,i) is 1.7277192E-14 vector of singular values 2.6564077825 2.1670549084 1.6603591611 0.7932770573 0.3258933243 7.6593591572 5.2866204111 4.4392757207 4.1933271076 3.8158369323 3.7201127319 3.3956099818 3.1843353785 3.0787007673 2.9221545387 2.7946634992 2.7332446797 2.6847011502 2.3491871900 2.0692085290 1.9142152349 1.7353231451 1.5301238015 1.4377908579 1.1462384421 0.9488418602 0.8985173148 0.8677209072 0.7120639406 0.6559254592 0.6209345848 0.5653487806 0.5039779440 0.4716408146 0.4390595537 0.4169024633 0.4144052013 0.3138952276 0.2987829044 0.2674552006 0.2554611213 0.2331887684 0.2505896031 0.2482249415 0.1987714325 0.1980418193 0.1712645709 0.1558045341 0.1378373096 0.1236146052 0.1017709394 0.0843190383 0.0669681812 0.0516024364 0.0329231022 0.0245294316 0.0069234111 0.0133367844 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 15 ITall = 38+ 0 X is 1.0824593980 1.5079765486 109.0085942329 1.2318752863 120.1930630350 1.0813663591 108.6506989656 -52.5729893485 1.0806970027 113.3332540583 -174.0048309013 1.3516455387 115.3771085253 -116.2327738459 1.4632072670 128.9005428137 181.7964337900 1.5346059711 104.5372440577 146.7202056082 1.2353261545 118.4622837570 47.7991040260 1.0870406264 108.6644827125 -101.1824344498 0.9947809306 118.2881731167 5.6729416357 1.5281054055 114.6734139930 19.9476090575 1.0757795968 110.1996089980 -59.6818906988 1.0843979924 109.6827833738 -178.7740116563 1.0822463559 111.7495536681 59.6380133614 1.3419310863 118.8398684630 -131.9779495527 1.4556371403 122.9505151922 178.6222089502 1.0821365718 110.6549872719 120.3661566414 0.9900149569 119.3352055434 2.3862459322 1.0767227963 108.6425370028 0.6424208517 1.0838350482 110.3705802613 IFLAG is 0 told is read 0.0002192577 0.0008517881 -0.0026974691 -0.0007911356 -0.0021552623 -0.0001577240 0.0002177217 -0.0000518551 -0.0002945977 0.0026397809 -0.0024956439 0.0013531059 -0.0021833759 0.0046362059 0.0038223827 0.0191910256 -0.0077030539 -0.0005818370 0.0023406696 -0.2209738977 -0.0000708815 -0.0079967329 0.0892802202 -0.0014654928 -0.0149355582 -0.2389293620 -0.0003670030 -0.0053904198 -0.0821944450 -0.0020877887 0.0173702916 -0.2451759985 0.0001238255 0.0072899958 -0.0158381463 0.0003002390 -0.0118468308 -0.0147702457 -0.0024562527 0.0106546341 -0.0171257156 0.0000234504 0.0052582851 0.0882531324 -0.0002600812 -0.0005809215 0.0101250316 0.0002077308 -0.0005221305 -0.0008761116 0.0005047271 -0.0001132847 0.0003263247 0.0000740380 -0.0007096390 -0.0002511699 -0.0010582011 0.0017410625 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.407392746 energy= -492.627778 gradient is 0.0000095000 -0.0000458000 0.0000208000 0.0009134000 0.0036133000 -0.0000238000 0.0005640000 0.0003020000 0.0001823000 -0.0005742000 0.0007278000 -0.0016012000 0.0045088000 -0.0017338000 -0.0015066000 -0.0084595000 -0.0017721000 0.0006780000 0.0034246000 -0.0074143000 0.0002320000 0.0020029000 0.0020313000 0.0003130000 0.0002372000 0.0002331000 0.0000555000 -0.0002158000 0.0025154000 -0.0006471000 -0.0046617000 -0.0002770000 0.0009043000 -0.0018115000 -0.0006567000 -0.0001780000 0.0013053000 0.0005364000 0.0000471000 -0.0010829000 0.0009969000 -0.0000449000 -0.0029963000 0.0022807000 0.0002343000 0.0011607000 -0.0022033000 -0.0000824000 0.0001125000 0.0002013000 0.0004832000 -0.0005183000 0.0002564000 0.0000479000 0.0000546000 0.0000964000 0.0010245000 -0.0003051000 Diag of Hessian is 0.3782175000 0.3301058000 0.2558606000 0.8033867000 0.6752524000 0.3809743000 0.2577514000 0.2028509000 0.3799999000 0.2740274000 0.1941348000 0.5313025000 0.7229520000 0.1340154000 0.3883079000 0.6642270000 0.0586864000 0.3117617000 0.6042589000 0.4127476000 0.7896166000 0.7008566000 0.1746696000 0.3588490000 0.3157039000 0.2620045000 0.5300185000 0.3397766000 0.0594069000 0.3157838000 0.6297227000 0.3631412000 0.3967870000 0.2773536000 0.2098522000 0.3697381000 0.2698356000 0.2232286000 0.3769035000 0.2650120000 0.2086769000 0.5556524000 0.7612124000 0.1492941000 0.3864123000 0.4423514000 0.0573722000 0.3740834000 0.2970781000 0.2094391000 0.5492212000 0.3211638000 0.0437879000 0.3942001000 0.2932303000 0.2181749000 0.3703787000 0.2999452000 PES Cartesian grad norm 0.0159115327 projected Cart. grad norm 0.0153574728 ( point ) in bohr,radian 2.0455523866 2.8496634918 1.9025588823 2.3279075746 2.0977646880 2.0434868418 1.8963124315 -0.9175717617 2.0422219412 1.9780384353 -3.0369572136 2.5542406141 2.0137104252 -2.0286446023 2.7650617867 2.2497388797 3.1729463380 2.8999858216 1.8245190998 2.5607506671 2.3344287723 2.0675568910 0.8342517448 2.0542096560 1.8965530033 -1.7659666263 1.8798640489 2.0645180871 0.0990115098 2.8877015294 2.0014286387 0.3481514560 2.0329293881 1.9233460114 -1.0416454965 2.0492158001 1.9143257026 -3.1201951204 2.0451497952 1.9503976491 1.0408796925 2.5358829544 2.0741469873 -2.3034497597 2.7507563164 2.1458913071 3.1175456634 2.0449423333 1.9312938616 2.1007857414 1.8708576613 2.0827922503 0.0416478483 2.0347117774 1.8961699784 0.0112123590 2.0481519894 1.9263300229 ginv I,I is 1.9999999075 1.9999999154 0.8360197564 1.9999999068 0.7669727475 1.9999999918 0.8350688985 1.7227832438 1.9999999730 0.8619452706 1.0672107023 2.0000000820 0.6706025774 1.1061749242 2.0000000884 0.7459726691 0.7877160134 1.9999998981 0.5620108408 0.9640868014 2.0000000860 0.7456129175 1.2861809242 1.9999999746 0.8482335776 1.5438704226 1.9999998837 1.0698973344 2.1300524347 1.9999999213 0.6059937270 1.9908922796 1.9999997590 0.8414123119 1.3858101968 2.0000001831 0.8299498640 0.8480970402 2.0000001012 0.8434969885 1.4166292427 1.9999998124 0.6800063853 0.8162021468 1.9999998338 0.7312738344 0.6914718590 2.0000001044 0.8679978106 1.2463045237 1.9999998371 1.0889498524 2.3297542484 1.9999999901 0.8616302648 1.9448507633 1.0081913535 0.8643396788 gmat I,I is 0.5856445880 0.8640948244 1.8026975819 0.6186646666 1.8981640435 0.8239878495 2.7206054698 2.1687739081 0.8346500898 2.7800077152 1.7027004850 1.8685587150 21.3716405488 3.1111375374 2.4640668345 32.4455639677 13.1208159517 4.3697224621 73.1379391213 32.0538463559 0.9402532388 5.1202892058 3.9072594715 0.9559613419 3.7919256380 3.4133399623 0.9274621878 3.2801251928 2.5092015735 2.8750832418 27.9884173865 24.2874299849 0.9318184667 3.5846036380 3.0061115960 0.9014367109 3.6650090489 3.2488761401 0.8699110160 3.8620932297 3.2970411319 3.3852213871 41.9254082428 20.0396985308 3.3723937336 21.1433994862 18.5473872897 0.9196453293 3.7444064498 3.4209814540 0.9245520978 3.2764852092 2.4553659065 0.8749720127 3.9356920278 3.5163375995 5.8892971720 3.7597451562 ginv*gmat I,I is 1.0000000001 1.0000000002 1.0000000000 0.9999999999 1.0000000000 0.9999999999 1.0000000001 0.9999999997 0.9999999999 0.9999999998 0.9999999998 0.9999999998 1.0000000007 0.9999999999 1.0000000000 0.9999999974 0.9999999995 1.0000000007 1.0000000014 0.9999999980 1.0000000000 1.0000000000 1.0000000002 1.0000000001 1.0000000000 0.9999999998 1.0000000001 0.9999999997 0.9999999998 0.9999999998 0.9999999990 0.9999999990 1.0000000001 1.0000000001 0.9999999999 0.9999999998 0.9999999995 1.0000000000 0.9999999999 0.9999999999 1.0000000000 1.0000000000 0.9999999979 0.9999999993 0.9999999999 1.0000000001 1.0000000006 1.0000000000 1.0000000003 0.9999999998 0.9999999999 1.0000000002 1.0000000002 1.0000000001 0.9999999999 1.0000000001 1.0000000001 0.9999999996 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000003 -0.0000000001 0.0000000003 -0.0000000002 0.0000000005 0.0000000020 -0.0000000004 0.0000000001 -0.0000000030 0.9999999995 0.0000000002 0.0000000042 -0.0000000009 -0.0000000001 0.0000000004 0.0000000002 0.0000000002 -0.0000000001 -0.0000000002 0.0000000001 -0.0000000002 -0.0000000001 -0.0000000004 -0.0000000011 0.0000000012 0.0000000000 -0.0000000001 0.0000000003 -0.0000000001 0.0000000000 -0.0000000003 0.0000000000 -0.0000000003 0.0000000000 0.0000000003 -0.0000000017 -0.0000000002 0.0000000000 0.0000000011 0.0000000009 0.0000000000 0.0000000000 0.0000000002 0.0000000001 0.0000000001 0.0000000001 -0.0000000001 0.0000000001 0.0000000003 0.0000000000 0.0000000000 PES full grad-metric norm 0.00630816844 metric norm of rsel befor normalization 2.05299674 rgeq(I,I) is -0.1159678352 -0.1271049134 0.0192912186 -0.2544948618 -0.0711342465 -0.1254199402 0.1256433505 -0.0492288755 -0.1177053351 -0.0201156206 -0.0172031593 -0.1797664467 0.1697164391 0.0044187531 -0.0799618294 0.0062573513 -0.0141882290 -0.0670156632 -0.0001727442 -0.0854439643 -0.1681658444 -0.0303932445 -0.0257412288 -0.1194375266 -0.0055570059 0.0063835552 -0.1794278424 0.0039781761 0.0048778257 -0.0831408270 -0.0147099486 0.1208051619 -0.1162547500 0.0502915387 -0.0653750539 -0.1062645838 -0.0007904760 -0.0786877332 -0.1085490743 -0.0435398190 -0.0032754976 -0.1059739333 0.0352969049 0.0017528683 -0.0951985447 -0.0068658794 -0.0240463056 -0.1236647518 -0.0442980348 0.0118646370 -0.1716100213 0.0068190254 0.0043088216 -0.1244618853 -0.0398962225 -0.1190464573 -0.1152152858 rgrad is -0.0019052642 -0.0004418463 0.0007566435 0.0025091984 -0.0006919420 0.0008976647 -0.0008470397 0.0011585357 -0.0015694042 -0.0000502920 -0.0044746567 0.0011095978 0.0008074987 -0.0008668573 0.0007052358 -0.0005551662 0.0003422339 0.0010863599 0.0005525498 0.0008995239 -0.0009704997 0.0019146765 -0.0004400845 0.0014437752 0.0008024157 0.0009866932 0.0006640571 0.0003579803 0.0016976126 -0.0008404612 0.0012640835 0.0015184520 -0.0009802164 -0.0010463904 0.0003783604 0.0003829087 0.0005414856 -0.0008978519 0.0004695835 -0.0001996206 -0.0013899115 0.0011488167 0.0004694643 0.0001624652 0.0001845781 0.0000401631 -0.0000603036 0.0000008359 0.0006390778 0.0007706795 -0.0000708157 0.0009744906 -0.0000817849 -0.0000366595 0.0005662823 0.0001544996 0.0000820470 projected rgnorm 0.00827659316 tang is -0.0003258372 -0.0006387482 0.0044160878 0.0006512252 0.0015261229 0.0002770646 -0.0015238833 0.0008249238 0.0004117223 -0.0031370927 0.0054797583 -0.0009809221 0.0020937739 -0.0101139540 -0.0024376132 -0.0190788574 0.0304478357 0.0011044432 -0.0104765166 0.2558422690 0.0003163351 0.0067942476 -0.0731243764 0.0016738886 0.0204854132 0.2753898692 0.0006185580 0.0055599967 0.1210379200 0.0016222593 -0.0185169363 0.2876724645 -0.0012930517 -0.0065556138 -0.0080751615 -0.0002112013 0.0125986224 -0.0117303159 0.0039284398 -0.0130923193 -0.0082141395 -0.0002970879 -0.0042557803 -0.0655353271 0.0004103270 0.0013849594 -0.0233811512 -0.0003186214 0.0008028844 0.0012353748 -0.0006760237 -0.0004183976 -0.0071628941 -0.0000259283 0.0008260251 0.0003930232 0.0018658789 -0.0024454907 tang*gmat*told is -0.986720099 tcov is -0.0013836367 -0.0033311988 -0.0085841731 -0.0014684307 -0.0057752607 -0.0393884064 0.3352839356 0.1835551497 0.1101532602 -0.2890239696 0.3463530527 0.0283285641 -0.0380995292 -0.6816365291 -0.0246846594 0.1174581033 -0.5318394050 -0.0059525636 -1.5542339103 -1.3776356603 0.0196312226 -0.1203166190 0.5465430490 0.0754180990 -0.0320787007 -0.0527388575 0.0213416235 0.0459786061 0.7209627836 -0.1117126731 1.1720072415 -1.7349883678 0.0510786423 -0.1142063733 -0.2940574230 0.0526397490 -0.2049871931 0.1917482902 -0.1353829613 0.1777711423 -0.0564918652 0.1335543265 -0.6354617227 2.7075333249 0.0956907128 0.5257589767 -0.6151367976 -0.0706922745 -0.0327514828 0.2671633949 -0.0223619013 -0.0595863244 0.3972646605 0.0508149207 -0.1001245863 0.2805451402 0.4964908851 0.0177268152 delta von pred-step 0.108110305 step-norm of corrector 0.265196562 dstep is 0.0000577796 0.0008816266 -0.0013462117 -0.0010279594 -0.0007229671 -0.0000351613 -0.0000161236 -0.0002626829 -0.0001092087 0.0014317725 -0.0015669207 0.0007638809 -0.0029175666 0.0030267211 0.0011003324 0.0127675798 0.0005844307 -0.0003116982 -0.0083025390 -0.0576322907 0.0001125372 -0.0049536260 -0.0303155422 -0.0000585224 -0.0060569853 -0.0690790575 -0.0000465829 -0.0022137383 -0.0433448901 -0.0018757540 0.0119805966 -0.0705375859 -0.0003566398 0.0043653230 -0.0041557420 0.0004189816 -0.0067270199 -0.0032402589 -0.0013597574 0.0067775127 -0.0057575897 -0.0000871605 0.0044720921 -0.0271128452 0.0002284286 -0.0007012297 0.0016784235 0.0000156445 -0.0001116119 -0.0011516435 -0.0004613754 0.0008456431 -0.0010377739 -0.0000348347 -0.0009502731 -0.0006899036 -0.0005445958 0.0006437837 dNewtonStep norm whould be: 1.38909289 +++++++++++++++++++++++++++++++++++++++ Step LA = 15 svd of hessian smallest SVD of hessian is 0.000180025151 Product of SVD of hessian is 6.83027924E-37 vector of singular values of hessian 1.3150837765 1.2059681895 0.9242472772 0.8323169909 0.8021605776 0.7096797971 0.5996150211 0.5596291539 0.5461197503 0.5353374046 0.5219714073 0.4954233160 0.4936937800 0.4858089121 0.4667295982 0.4342317098 0.4135512131 0.4067620036 0.4062515590 0.4031851191 0.3941570818 0.3938508827 0.3854054706 0.3793974856 0.3813507682 0.3761712681 0.3685611983 0.3663857309 0.3288411581 0.3567601058 0.3533781457 0.3493220083 0.3517536744 0.3100044639 0.2838038436 0.2795833604 0.2756209577 0.2618312281 0.2658912510 0.2646380509 0.2400238587 0.2130861080 0.2096306347 0.2074299349 0.1851864511 0.1818211304 0.1394582777 0.1459866455 0.1426778060 0.1003206429 0.0860634804 0.0829599405 0.0594885248 0.0257342178 0.0302878809 0.0171135617 0.0001800252 0.0046479794 0.0040289173 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00694338415 Product of SVD of ginv(i,i) is 1.80328485E-14 vector of singular values 2.6553803097 2.1669403212 1.6614586260 0.7927843281 0.3257804019 7.8005923346 5.2919083205 4.4329540423 4.1944417575 3.8194470593 3.7160865568 3.3964298001 3.1876216097 3.0807373418 2.9144599034 2.7963539122 2.7317198780 2.6902580419 2.3486768962 2.0722591174 1.9224804068 1.7376609476 1.5247086075 1.4379395296 1.1434161856 0.9485690391 0.9000047167 0.8666853925 0.7105156551 0.6565352494 0.6232853571 0.5653591912 0.5038946158 0.4727907373 0.4358982180 0.4177883210 0.4138880395 0.3153091776 0.2982327827 0.2678118665 0.2559372254 0.2331691811 0.2504814302 0.2482294263 0.1981619462 0.1986967709 0.1716427788 0.1550991323 0.1376574336 0.1261776267 0.1017900221 0.0844545603 0.0665892628 0.0512454490 0.0329587361 0.0241806319 0.0069433841 0.0136503990 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 15 ITall = 38+ 1 X is 1.0824899736 1.5084430852 108.9314619842 1.2313313138 120.1516400740 1.0813477526 108.6497751488 -52.5880399687 1.0806392120 113.4152885774 -174.0946088419 1.3520497670 115.2099442726 -116.0593554991 1.4637895377 129.6320712500 181.8299192026 1.5344410276 104.0615436158 143.4181185877 1.2353857066 118.1784618943 46.0621514037 1.0870096577 108.3174430177 -105.1403728964 0.9947562800 118.1613352574 3.1894623672 1.5271127995 115.3598516134 15.9061030893 1.0755908712 110.4497235847 -59.9199971757 1.0846197079 109.2973535231 -178.9596648135 1.0815268035 112.1378765421 59.3081277707 1.3418849629 119.0961004670 -133.5314011508 1.4557580195 122.9103376880 178.7183755321 1.0821448505 110.6485923827 120.3001723292 0.9897708076 119.3836573268 2.3267858656 1.0767043626 108.5880903628 0.6028922855 1.0835468606 110.4074663478 told is read 0.0003258372 0.0006387482 -0.0044160878 -0.0006512252 -0.0015261229 -0.0002770646 0.0015238833 -0.0008249238 -0.0004117223 0.0031370927 -0.0054797583 0.0009809221 -0.0020937739 0.0101139540 0.0024376132 0.0190788574 -0.0304478357 -0.0011044432 0.0104765166 -0.2558422690 -0.0003163351 -0.0067942476 0.0731243764 -0.0016738886 -0.0204854132 -0.2753898692 -0.0006185580 -0.0055599967 -0.1210379200 -0.0016222593 0.0185169363 -0.2876724645 0.0012930517 0.0065556138 0.0080751615 0.0002112013 -0.0125986224 0.0117303159 -0.0039284398 0.0130923193 0.0082141395 0.0002970879 0.0042557803 0.0655353271 -0.0004103270 -0.0013849594 0.0233811512 0.0003186214 -0.0008028844 -0.0012353748 0.0006760237 0.0004183976 0.0071628941 0.0000259283 -0.0008260251 -0.0003930232 -0.0018658789 0.0024454907 Cartesian Rs * told = -0.473206377 energy= -492.627717 gradient is 0.0000160000 -0.0000245000 -0.0000376000 0.0000213000 0.0000009000 -0.0000265000 0.0003972000 0.0001848000 0.0001609000 -0.0003558000 0.0006119000 0.0000527000 0.0004905000 -0.0012498000 -0.0002511000 -0.0003658000 -0.0010712000 -0.0000612000 -0.0029693000 -0.0037029000 -0.0000050000 -0.0002438000 0.0003271000 0.0001536000 0.0002711000 -0.0001301000 0.0000781000 0.0004203000 0.0017072000 -0.0002357000 -0.0000888000 -0.0019834000 0.0000819000 -0.0002133000 -0.0001754000 -0.0000088000 -0.0000478000 0.0000553000 -0.0001662000 0.0000219000 -0.0002873000 0.0002574000 -0.0011496000 0.0025633000 0.0001912000 0.0008744000 -0.0020178000 -0.0000639000 0.0000574000 0.0001219000 -0.0000187000 -0.0001111000 0.0001140000 0.0000331000 -0.0000737000 0.0000562000 0.0008615000 -0.0001609000 Diag of Hessian is 0.3781429000 0.3296018000 0.2558116000 0.8062827000 0.6607873000 0.3809887000 0.2579074000 0.2029483000 0.3801181000 0.2740995000 0.1938083000 0.5285803000 0.7116776000 0.1328822000 0.3852991000 0.6240130000 0.0596833000 0.3123930000 0.6281670000 0.3987931000 0.7887364000 0.7123556000 0.1779664000 0.3586402000 0.3164139000 0.2649634000 0.5298367000 0.3434195000 0.0607616000 0.3169364000 0.5982888000 0.3450417000 0.3967505000 0.2739086000 0.2062504000 0.3691878000 0.2718161000 0.2241230000 0.3788881000 0.2649439000 0.2060841000 0.5557915000 0.7463542000 0.1479963000 0.3862167000 0.4427842000 0.0571177000 0.3740740000 0.2971513000 0.2094249000 0.5499374000 0.3195800000 0.0429406000 0.3942396000 0.2934965000 0.2183691000 0.3710576000 0.2994313000 PES Cartesian grad norm 0.0069017884 projected Cart. grad norm 0.00605439978 ( point ) in bohr,radian 2.0456101661 2.8505451185 1.9012126706 2.3268796153 2.0970417210 2.0434516806 1.8962963079 -0.9178344446 2.0421127326 1.9794702078 -3.0385241343 2.5550044951 2.0107928586 -2.0256178812 2.7661621192 2.2625064595 3.1735307687 2.8996741234 1.8162165608 2.5031183764 2.3345413095 2.0626032650 0.8039362025 2.0541511336 1.8904960180 -1.8350456838 1.8798174660 2.0623043488 0.0556666197 2.8858257754 2.0134092353 0.2776138701 2.0325727483 1.9277113345 -1.0458012385 2.0496347818 1.9075986827 -3.1234353793 2.0437900379 1.9571751619 1.0351221028 2.5357957938 2.0786190794 -2.3305626049 2.7509847451 2.1451900774 3.1192240869 2.0449579778 1.9311822498 2.0996340979 1.8703962859 2.0836378934 0.0406100743 2.0346769427 1.8952197053 0.0105224554 2.0476073936 1.9269738066 ginv I,I is 1.9999999614 1.9999999695 0.8353659966 1.9999999167 0.7669781425 1.9999998379 0.8348958378 1.7215281045 1.9999999352 0.8622611002 1.0677535097 2.0000001965 0.6694709972 1.1035725199 1.9999997578 0.7482546385 0.8036894461 2.0000001134 0.5598295891 1.0017639872 2.0000001410 0.7443487201 1.2752791925 1.9999998943 0.8459889496 1.5280458323 2.0000001460 1.0688757299 2.1187199177 1.9999999099 0.6088439398 2.0700564500 1.9999999946 0.8433869384 1.4067829422 2.0000000616 0.8279733645 0.8482559476 2.0000001691 0.8467423211 1.4456142352 2.0000001585 0.6811617040 0.8134378351 2.0000000695 0.7310749262 0.6919485744 1.9999999658 0.8678980610 1.2458661331 1.9999998779 1.0896220056 2.3441681891 1.9999998514 0.8612736236 1.9412585362 1.0092537515 0.8648883735 gmat I,I is 0.5854624201 0.8640416147 1.8044127366 0.6185169646 1.8984505613 0.8236526916 2.7197844190 2.1715287970 0.8335369598 2.7765232501 1.7046644684 1.8520798013 21.1292296899 3.1101205047 2.4714997982 31.8146419977 13.3724438367 4.3765344431 73.5592040524 31.6098191251 0.9398807048 5.1232050111 3.9379582970 0.9555267033 3.7962900701 3.4333892311 0.9268432558 3.2773940285 2.5247756788 2.8696620433 27.9115006860 23.9024097226 0.9316371237 3.5745040822 2.9939073502 0.9005044144 3.6762415344 3.2628577347 0.8688564441 3.8502390127 3.2698860639 3.4152689041 41.8210904626 19.8165807864 3.3871212429 21.2285990672 18.3318413557 0.9200752875 3.7448097214 3.4154609468 0.9241583581 3.2734583830 2.4518259626 0.8747988894 3.9371513060 3.5145295460 5.8571847368 3.7631093035 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.9999999999 0.9999999999 1.0000000000 0.9999999999 1.0000000000 0.9999999998 0.9999999999 1.0000000001 1.0000000008 0.9999999999 0.9999999998 0.9999999997 0.9999999993 1.0000000008 1.0000000037 0.9999999989 0.9999999999 1.0000000001 0.9999999998 1.0000000000 1.0000000001 1.0000000000 0.9999999999 0.9999999999 1.0000000001 0.9999999999 1.0000000014 1.0000000001 1.0000000000 1.0000000002 0.9999999997 1.0000000000 1.0000000002 1.0000000001 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.9999999997 1.0000000015 1.0000000002 0.9999999992 0.9999999989 0.9999999999 0.9999999997 1.0000000001 0.9999999999 0.9999999998 1.0000000003 1.0000000000 0.9999999998 1.0000000001 1.0000000003 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000002 0.0000000003 0.0000000000 0.0000000000 -0.0000000003 0.0000000003 0.0000000007 -0.0000000002 0.0000000003 -0.0000000012 0.9999999993 -0.0000000006 0.0000000046 -0.0000000026 0.0000000000 0.0000000003 0.0000000000 0.0000000000 -0.0000000002 0.0000000001 0.0000000001 -0.0000000003 0.0000000000 -0.0000000005 0.0000000029 0.0000000026 -0.0000000002 0.0000000003 -0.0000000001 0.0000000000 -0.0000000005 -0.0000000003 0.0000000000 -0.0000000003 0.0000000007 0.0000000000 -0.0000000041 0.0000000009 -0.0000000004 0.0000000017 0.0000000012 0.0000000000 -0.0000000004 0.0000000004 0.0000000001 -0.0000000003 0.0000000003 -0.0000000001 0.0000000001 0.0000000003 -0.0000000001 -0.0000000001 PES full grad-metric norm 0.00165635146 metric norm of rsel befor normalization 2.03544177 rgeq(I,I) is -0.1154940913 -0.1269084181 0.0195247230 -0.2556306588 -0.0717411276 -0.1252463693 0.1252740541 -0.0491266500 -0.1178076297 -0.0203441928 -0.0173490060 -0.1790238613 0.1684689536 0.0032910090 -0.0782532567 0.0049759554 -0.0168471493 -0.0664864440 -0.0004366769 -0.0845403612 -0.1679588369 -0.0281809197 -0.0262604674 -0.1194793951 -0.0054556063 0.0058793915 -0.1803557840 0.0023881630 0.0024050142 -0.0835746900 -0.0145919149 0.1188569983 -0.1168996210 0.0503655138 -0.0653209974 -0.1060886314 -0.0007699886 -0.0793549564 -0.1094231612 -0.0442451943 -0.0031684793 -0.1058313819 0.0345183177 0.0016286136 -0.0951900344 -0.0065965210 -0.0240389830 -0.1236489883 -0.0443706385 0.0117073974 -0.1720055982 0.0067673323 0.0041571553 -0.1244672966 -0.0397912179 -0.1188829825 -0.1165842783 projected rgnorm 0.00042501792 tang is -0.0002720244 -0.0004586972 0.0033922784 0.0004965669 0.0014084111 0.0002065552 -0.0007785347 0.0009990469 0.0004050021 -0.0026667369 0.0046042114 -0.0013250937 0.0013355719 -0.0088979812 -0.0010877766 -0.0163949982 0.0005205076 0.0013074194 -0.0158210333 0.3066867846 0.0006172851 0.0054448056 -0.0358786814 0.0013784639 0.0238541500 0.3253754296 0.0008277706 0.0058169226 0.1340934518 0.0007880879 -0.0167494079 0.3433828087 -0.0018255434 -0.0036824384 -0.0350947559 -0.0002742974 0.0114654460 -0.0426091644 0.0043410037 -0.0135154883 -0.0362692321 -0.0006644926 -0.0028162088 -0.0215327141 0.0005083463 0.0009141790 -0.0293990384 -0.0003319990 0.0007816087 0.0011345276 -0.0006329869 0.0000775325 -0.0155686134 -0.0000362610 0.0007230560 0.0003589953 0.0015976690 -0.0023518650 tang*gmat*told is -0.975191529 tcov is -0.0010744062 -0.0027304606 -0.0067748990 -0.0012271629 -0.0049026190 -0.0523809090 0.3526339380 0.2237064460 0.1078444100 -0.2862409808 0.3249849594 0.0649935039 0.1300790298 -0.7705918954 -0.0255415042 -0.0907990861 -0.7914004484 0.0298345475 -1.3766164907 -1.7018204310 0.0166936128 -0.0844325541 0.3627006752 0.0685282806 0.0466476441 -0.0807605349 0.0246594584 0.0818029750 0.8401489568 -0.1046936289 0.8378752651 -1.5671285001 0.0506897794 -0.1315290714 -0.2252312879 0.0370540040 -0.1542275245 0.2018961337 -0.1167196640 0.1529200609 -0.0587813692 0.1594757354 -0.6284795202 2.1828072074 0.1054153736 0.5407069306 -0.6267067769 -0.0503294574 -0.0355930419 0.1946881365 -0.0165694942 -0.0477049844 0.2942152058 0.0344828622 -0.0664719104 0.2023495078 0.4639254144 0.0183922446 delta von pred-step 0.0315812346 step-norm of corrector 0.0668190263 dstep is -0.0000198949 0.0001351919 0.0000657289 -0.0000306948 -0.0001168921 -0.0000173713 -0.0000436582 0.0001263165 -0.0000066181 0.0000753531 -0.0000603918 0.0001138904 -0.0002747843 0.0002878257 -0.0002205313 0.0013093929 0.0054166838 0.0003531403 0.0020024465 -0.0230752699 -0.0000332448 0.0003011103 -0.0103004816 0.0000858019 -0.0017371421 -0.0238345061 -0.0000924338 -0.0009520379 -0.0098315766 0.0002842565 0.0008868112 -0.0257836668 0.0001212320 -0.0002023916 0.0052099993 0.0000431954 -0.0002644495 0.0065987937 -0.0002576537 0.0007485414 0.0057760997 0.0001081650 -0.0000415443 -0.0136867210 -0.0000281569 -0.0001907549 0.0032631376 -0.0000055571 0.0000384385 -0.0002062225 -0.0000126124 0.0002181411 0.0031911741 0.0000103238 -0.0000902043 -0.0001960691 -0.0000917771 0.0000718109 dNewtonStep norm whould be: 1.44816414 +++++++++++++++++++++++++++++++++++++++ Step LA = 15 svd of hessian smallest SVD of hessian is 0.00019667826 Product of SVD of hessian is 7.55098253E-37 vector of singular values of hessian 1.3150328871 1.2064248249 0.9234574850 0.8324002785 0.8020542197 0.7096590507 0.5997030457 0.5589521787 0.5460993589 0.5354537440 0.5219579388 0.4954760606 0.4937613897 0.4855543517 0.4666740738 0.4342845729 0.4135535675 0.4067133736 0.4063235800 0.4031714157 0.3941628940 0.3938608447 0.3853533173 0.3794090945 0.3813634542 0.3761434508 0.3684593745 0.3663416170 0.3287942395 0.3568396398 0.3533301131 0.3491768216 0.3518538367 0.3099561454 0.2835521512 0.2797381040 0.2756638182 0.2617686693 0.2660169023 0.2645458427 0.2400057545 0.2130719675 0.2096546593 0.2073856254 0.1850187722 0.1817997120 0.1394358816 0.1458134111 0.1427929796 0.1003269554 0.0858158987 0.0829465556 0.0594065160 0.0256903890 0.0301819652 0.0171545063 0.0001966783 0.0047594276 0.0040415281 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.0069600156 Product of SVD of ginv(i,i) is 1.82374545E-14 vector of singular values 2.6553247975 2.1669367808 1.6615067897 0.7927606211 0.3257692101 7.8136393122 5.2899592205 4.4318564182 4.1940879247 3.8195483331 3.7146420702 3.3960747051 3.1877522930 3.0812357742 2.9137742767 2.7968935908 2.7318974272 2.6905578138 2.3476644564 2.0729033002 1.9250932110 1.7381016011 1.5228988566 1.4375274407 1.1426886722 0.9492620148 0.9008374910 0.8659865359 0.7104417574 0.6565478846 0.6234157383 0.5658021336 0.5038364230 0.4729948540 0.4352147134 0.4181440833 0.4136349321 0.3157190253 0.2980522858 0.2680967585 0.2558884791 0.2332403907 0.2506324736 0.2483103041 0.1982683824 0.1988023915 0.1717740269 0.1547488290 0.1380457026 0.1267726475 0.1018039804 0.0844807306 0.0665291475 0.0512207155 0.0328479875 0.0240180228 0.0069600156 0.0137757797 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 15 ITall = 38+ 2 X is 1.0824794457 1.5085146256 108.9352279704 1.2313150708 120.1449426478 1.0813385601 108.6472737202 -52.5808025691 1.0806357098 113.4196059942 -174.0980690364 1.3521100352 115.1942002934 -116.0428643014 1.4636728376 129.7070939365 182.1402723218 1.5346279013 104.1762753490 142.0960030105 1.2353681142 118.1957142412 45.4719772807 1.0870550621 108.2179121081 -106.5059895012 0.9947073662 118.1067875020 2.6261545212 1.5272632215 115.4106621541 14.4288077985 1.0756550244 110.4381273988 -59.6214862034 1.0846425659 109.2822016854 -178.5815817857 1.0813904591 112.1807648080 59.6390739071 1.3419422013 119.0937201512 -134.3155925007 1.4557431195 122.8994082356 178.9053395456 1.0821419098 110.6507947482 120.2883566514 0.9897641334 119.3961558937 2.5096266747 1.0767098257 108.5829220400 0.5916583530 1.0834982943 110.4115808066 told is read 0.0002720244 0.0004586972 -0.0033922784 -0.0004965669 -0.0014084111 -0.0002065552 0.0007785347 -0.0009990469 -0.0004050021 0.0026667369 -0.0046042114 0.0013250937 -0.0013355719 0.0088979812 0.0010877766 0.0163949982 -0.0005205076 -0.0013074194 0.0158210333 -0.3066867846 -0.0006172851 -0.0054448056 0.0358786814 -0.0013784639 -0.0238541500 -0.3253754296 -0.0008277706 -0.0058169226 -0.1340934518 -0.0007880879 0.0167494079 -0.3433828087 0.0018255434 0.0036824384 0.0350947559 0.0002742974 -0.0114654460 0.0426091644 -0.0043410037 0.0135154883 0.0362692321 0.0006644926 0.0028162088 0.0215327141 -0.0005083463 -0.0009141790 0.0293990384 0.0003319990 -0.0007816087 -0.0011345276 0.0006329869 -0.0000775325 0.0155686134 0.0000362610 -0.0007230560 -0.0003589953 -0.0015976690 0.0023518650 Cartesian Rs * told = -0.563621663 energy= -492.627654 gradient is 0.0000053000 -0.0000048000 -0.0000073000 0.0000121000 -0.0000278000 -0.0000311000 0.0004037000 0.0002175000 0.0001614000 -0.0003657000 0.0005902000 0.0000914000 0.0004253000 -0.0011981000 -0.0001626000 -0.0004726000 -0.0009554000 0.0000485000 -0.0027151000 -0.0035929000 0.0000292000 -0.0001001000 0.0003445000 0.0001500000 0.0002143000 -0.0000842000 0.0000708000 0.0002416000 0.0016816000 -0.0001737000 -0.0000700000 -0.0019680000 0.0000806000 -0.0002386000 -0.0002798000 0.0000055000 0.0000033000 0.0001193000 -0.0001318000 -0.0000052000 -0.0002858000 0.0002350000 -0.0009666000 0.0023108000 0.0001706000 0.0008099000 -0.0019723000 -0.0000672000 0.0000613000 0.0001086000 -0.0000297000 -0.0000824000 0.0000806000 0.0000386000 -0.0000824000 0.0000371000 0.0008274000 -0.0001578000 Diag of Hessian is 0.3781655000 0.3295101000 0.2557549000 0.8062536000 0.6607362000 0.3810081000 0.2579166000 0.2029509000 0.3801233000 0.2741704000 0.1937546000 0.5284232000 0.7122303000 0.1326632000 0.3853766000 0.6244325000 0.0592431000 0.3119511000 0.6292037000 0.3957254000 0.7887652000 0.7131916000 0.1780214000 0.3584896000 0.3167899000 0.2654249000 0.5300513000 0.3434862000 0.0606955000 0.3167005000 0.6007264000 0.3418787000 0.3965312000 0.2737549000 0.2060635000 0.3690974000 0.2719861000 0.2243564000 0.3792906000 0.2652290000 0.2057528000 0.5556778000 0.7458778000 0.1476726000 0.3862662000 0.4430829000 0.0570520000 0.3740758000 0.2971370000 0.2093901000 0.5499570000 0.3194917000 0.0428350000 0.3942274000 0.2935457000 0.2184147000 0.3711639000 0.2993695000 PES Cartesian grad norm 0.00653512226 projected Cart. grad norm 0.00568889084 ( point ) in bohr,radian 2.0455902712 2.8506803103 1.9012783995 2.3268489205 2.0969248288 2.0434343093 1.8962526497 -0.9177081282 2.0421061144 1.9795455609 -3.0385845260 2.5551183855 2.0105180743 -2.0253300555 2.7659415879 2.2638158524 3.1789474525 2.9000272637 1.8182190073 2.4800431065 2.3345080647 2.0629043753 0.7936357209 2.0542369356 1.8887588759 -1.8588801899 1.8797250323 2.0613523109 0.0458350431 2.8861100319 2.0142960465 0.2518302032 2.0326939803 1.9275089428 -1.0405912392 2.0496779772 1.9073342332 -3.1168365856 2.0435323842 1.9579237033 1.0408982025 2.5359039587 2.0785775351 -2.3442493259 2.7509565881 2.1449993225 3.1224872245 2.0449524207 1.9312206883 2.0994278754 1.8703836735 2.0838560346 0.0438012485 2.0346872665 1.8951295010 0.0103263863 2.0475156166 1.9270456174 ginv I,I is 2.0000001079 2.0000000676 0.8353690954 1.9999999146 0.7669290137 2.0000001928 0.8348620798 1.7212587910 1.9999999959 0.8622585705 1.0677201491 1.9999999148 0.6693412993 1.1034621443 1.9999999777 0.7485604232 0.8056281960 2.0000000422 0.5602950734 1.0096107104 2.0000000391 0.7443646517 1.2799467342 1.9999998745 0.8454146584 1.5164909359 1.9999998438 1.0685553593 2.1157086782 2.0000000919 0.6090370360 2.0804836277 2.0000001160 0.8431982925 1.4092379667 2.0000000628 0.8278082144 0.8484978464 1.9999999251 0.8470543548 1.4462279245 2.0000001211 0.6810456948 0.8107557714 2.0000000517 0.7310027919 0.6917132487 1.9999998839 0.8679204372 1.2457102000 2.0000001479 1.0896758995 2.3444830730 1.9999998206 0.8612441281 1.9405589948 1.0107675286 0.8650017484 gmat I,I is 0.5854659604 0.8640462924 1.8043879092 0.6184993369 1.8986191528 0.8236654508 2.7195530412 2.1724039601 0.8330041126 2.7749743406 1.7062116597 1.8431196797 21.0282979454 3.1088471237 2.4745884957 31.5648924763 13.4463674954 4.3758498214 73.4734846271 31.4054741308 0.9398399528 5.1226164981 3.9351454980 0.9554434698 3.7988239138 3.4370745013 0.9266603834 3.2755410449 2.5280184142 2.8697295946 27.9994362475 23.7989987789 0.9316031585 3.5742269574 2.9952466137 0.9004887322 3.6772411734 3.2627738172 0.8688080997 3.8482567905 3.2664649854 3.4235350375 41.8511454908 19.7953104619 3.3908722102 21.2671263056 18.2435086597 0.9197665017 3.7442736058 3.4101686654 0.9239839513 3.2731901564 2.4499597547 0.8744973083 3.9366818604 3.5090214972 5.8143509973 3.7659274412 ginv*gmat I,I is 1.0000000000 1.0000000001 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000001 1.0000000001 1.0000000001 1.0000000003 1.0000000000 1.0000000000 1.0000000009 1.0000000002 1.0000000003 0.9999999995 1.0000000004 1.0000000008 0.9999999968 1.0000000004 1.0000000000 1.0000000001 1.0000000000 1.0000000000 1.0000000000 0.9999999999 1.0000000000 1.0000000000 0.9999999999 0.9999999999 0.9999999989 1.0000000008 1.0000000000 0.9999999999 1.0000000001 1.0000000001 0.9999999997 1.0000000003 1.0000000000 0.9999999999 0.9999999999 0.9999999997 1.0000000009 1.0000000016 1.0000000001 1.0000000012 0.9999999982 1.0000000001 0.9999999999 1.0000000004 1.0000000000 0.9999999998 1.0000000000 1.0000000000 1.0000000001 1.0000000002 1.0000000003 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 -0.0000000002 0.0000000000 -0.0000000001 0.0000000002 -0.0000000002 -0.0000000010 0.0000000000 -0.0000000001 0.0000000013 1.0000000004 -0.0000000006 -0.0000000006 -0.0000000011 0.0000000000 -0.0000000002 -0.0000000001 0.0000000000 0.0000000000 0.0000000002 0.0000000000 0.0000000001 0.0000000000 -0.0000000003 0.0000000015 0.0000000006 0.0000000000 0.0000000000 -0.0000000003 0.0000000000 -0.0000000002 -0.0000000004 0.0000000000 -0.0000000002 0.0000000002 -0.0000000002 -0.0000000006 -0.0000000001 -0.0000000003 -0.0000000002 -0.0000000004 -0.0000000001 -0.0000000001 -0.0000000002 0.0000000000 -0.0000000002 -0.0000000001 0.0000000000 -0.0000000001 -0.0000000002 0.0000000001 -0.0000000001 PES full grad-metric norm 0.00158233616 metric norm of rsel befor normalization 2.03373892 rgeq(I,I) is -0.1155224015 -0.1268647044 0.0195424074 -0.2555194257 -0.0722419214 -0.1252632296 0.1252495587 -0.0491136381 -0.1178138112 -0.0203766176 -0.0173606367 -0.1791335526 0.1686585887 0.0033182758 -0.0780135803 0.0059421030 -0.0176128812 -0.0662764393 -0.0004187099 -0.0842850344 -0.1680012403 -0.0276106835 -0.0264913035 -0.1194232465 -0.0053817710 0.0057104153 -0.1803191116 0.0018172888 0.0014573865 -0.0835036604 -0.0146987557 0.1190940652 -0.1168807973 0.0500866763 -0.0653034417 -0.1060801591 -0.0004577707 -0.0795035043 -0.1095862287 -0.0443871187 -0.0031569688 -0.1058254408 0.0338427770 0.0019359951 -0.0951966073 -0.0063036181 -0.0240163823 -0.1236557115 -0.0443790368 0.0117003224 -0.1720058601 0.0065984619 0.0041617555 -0.1244598936 -0.0397554702 -0.1187926126 -0.1170742295 projected rgnorm 6.58267403E-05 tang is -0.0002843765 -0.0003413798 0.0035321101 0.0004998292 0.0013301194 0.0002274380 -0.0008766305 0.0011991476 0.0004276264 -0.0026803425 0.0049658928 -0.0015159832 0.0010734389 -0.0096958909 -0.0006222852 -0.0150022639 -0.0004146466 0.0013281089 -0.0183349700 0.3189143766 0.0007264467 0.0050157647 -0.0258961150 0.0012958504 0.0252438576 0.3377782002 0.0009207130 0.0064102197 0.1415233262 0.0006032492 -0.0162159381 0.3579655427 -0.0020609527 -0.0030792298 -0.0438431797 -0.0002718720 0.0111785499 -0.0521359270 0.0045515299 -0.0135949204 -0.0451891007 -0.0007958384 -0.0023909142 -0.0084578163 0.0005504509 0.0009207539 -0.0338506521 -0.0003661783 0.0008812010 0.0011125317 -0.0006284138 0.0000489484 -0.0195326574 -0.0000244201 0.0006792435 0.0003144318 0.0016695617 -0.0024564598 tang*gmat*told is -0.996410831 tcov is -0.0011341216 -0.0028706913 -0.0070442521 -0.0012492580 -0.0049243370 -0.0627684180 0.3721514753 0.2622997677 0.1027432911 -0.2849910573 0.3008491956 0.0850326305 0.1942388947 -0.7864288179 -0.0131808428 -0.1929011902 -0.9712778236 0.0501400679 -1.1380340117 -1.7197383540 0.0157130845 -0.0612752693 0.2899064764 0.0599655746 0.0582856054 -0.1005951006 0.0252446526 0.0830047783 0.8595228309 -0.1074736564 0.7627799362 -1.5389719013 0.0495405755 -0.1410902092 -0.2075417875 0.0328866591 -0.1498381578 0.2072372878 -0.1119364392 0.1534479539 -0.0554514590 0.1731151517 -0.6363978944 1.9741315161 0.1064437096 0.5589676909 -0.5288918748 -0.0393093996 -0.0461207534 0.1765652729 -0.0128708618 -0.0413892591 0.2676436744 0.0256841643 -0.0474771131 0.1858675505 0.4279182312 0.0305363311 Convergence (no ERROR) - go to next Pred, LA= 15 Energy at pes(x*) = -4.92627654E+02 ch2 1.08247945 cc3 1.50851463 cch3 108.935228 oc4 1.23131507 occ4 120.144943 hc5 1.08133856 hcc5 108.647274 dih5 -52.5808026 hc6 1.08063571 hcc6 113.419606 dih6 -174.098069 nc7 1.35211004 ncc7 115.1942 dih7 -116.042864 cn8 1.46367284 cnc8 129.707094 dih8 182.140272 cc9 1.5346279 ccn9 104.176275 dih9 142.096003 oc10 1.23536811 occ10 118.195714 dih10 45.4719773 hc11 1.08705506 hcn11 108.217912 dih11 -106.50599 hn12 0.994707366 hnc12 118.106788 dih12 2.62615452 cc13 1.52726322 ccn13 115.410662 dih13 14.4288078 hc14 1.07565502 hcc14 110.438127 dih14 -59.6214862 hc15 1.08464257 hcc15 109.282202 dih15 -178.581582 hc16 1.08139046 hcc16 112.180765 dih16 59.6390739 nc17 1.3419422 ncc17 119.09372 dih17 -134.315593 cn18 1.45574312 cnc18 122.899408 dih18 178.90534 hc19 1.08214191 hcn19 110.650795 dih19 120.288357 hn20 0.989764133 hnc20 119.396156 dih20 2.50962667 hc21 1.07670983 hcn21 108.582922 dih21 0.591658353 hc22 1.08349829 hcn22 110.411581 new step of NewtonTrajectory: Predictor energy before predictor -492.627654 in a.u. absolute in kcal to global Min: 5.96812616 guess point of predictor ch2 1.0824801720 cc3 1.5082241337 cch3 108.9227862537 oc4 1.2316543599 occ4 120.1693504264 hc5 1.0813203974 hcc5 108.6642396984 dih5 -52.5932729349 hc6 1.0806337405 hcc6 113.4170151217 dih6 -174.1329509398 nc7 1.3518649389 ncc7 115.3031810772 dih7 -116.0330733442 cn8 1.4639852760 cnc8 129.5107686707 dih8 181.6685514083 cc9 1.5342227794 ccn9 104.7933879246 dih9 137.9257563622 oc10 1.2352535797 occ10 118.2267428669 dih10 50.3149979049 hc11 1.0865282908 hcn11 108.0239050587 dih11 -110.5708994662 hn12 0.9945055693 hnc12 118.0812243694 dih12 2.1701018458 cc13 1.5277081694 ccn13 115.2581487492 dih13 10.1794422408 hc14 1.0761444408 hcc14 110.3840270509 dih14 -59.4436105512 hc15 1.0845362797 hcc15 109.2868931937 dih15 -178.3819224135 hc16 1.0811986609 hcc16 112.1628677935 dih16 59.9023761468 nc17 1.3419371510 ncc17 118.9909817560 dih17 -129.6199220035 cn18 1.4555148211 cnc18 122.8915678661 dih18 179.0627001099 hc19 1.0821836016 hcn19 110.6447463714 dih19 120.3094674589 hn20 0.9902296394 hnc20 119.3369775830 dih20 2.4700757373 hc21 1.0767445222 hcn21 108.6047854498 dih21 0.6138166470 hc22 1.0834673660 hcn22 110.4318276746 Node 16 ITall 41 30 16 0.000100000012 41 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 16 svd of hessian smallest SVD of hessian is 0.000201524574 Product of SVD of hessian is 1.04805963E-36 vector of singular values of hessian 1.3575807879 1.2151812097 0.9117663145 0.8314477657 0.7939382410 0.7105021069 0.5983762358 0.5619222534 0.5449133816 0.5309083408 0.5207996407 0.4958040734 0.4939607961 0.4848748539 0.4668262033 0.4327268432 0.4135353296 0.4066043597 0.4065191199 0.4026324139 0.3941134777 0.3937702579 0.3845399354 0.3795108280 0.3812686653 0.3757407177 0.3285093110 0.3674089852 0.3646581170 0.3463398939 0.3532767525 0.3563417174 0.3511401895 0.3096270437 0.2854817961 0.2800226824 0.2757040131 0.2619184216 0.2659689573 0.2647895919 0.2406091040 0.2138372692 0.2095102519 0.2080879695 0.1854203455 0.1817355526 0.1394082505 0.1434637350 0.1461934599 0.0992390553 0.0835923417 0.0823052704 0.0594104891 0.0253510367 0.0308529575 0.0194003888 0.0002015246 0.0058876435 0.0035103646 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00720164605 Product of SVD of ginv(i,i) is 1.69071916E-14 vector of singular values 2.6555329046 2.1669478150 1.6612846309 0.7927823050 0.3257856772 7.7642440496 5.2855024392 4.4387928888 4.1968567125 3.8154969231 3.7159965015 3.3999189951 3.1826423063 3.0788531855 2.9125057778 2.7989537126 2.7344476038 2.6906796582 2.3428257912 2.0798380185 1.9223071230 1.7391357634 1.5055441244 1.4493098811 1.1431163079 0.9447643180 0.8996288402 0.8673469242 0.7091317896 0.6563657950 0.6272014802 0.5660722354 0.5032494492 0.4746721383 0.4332920581 0.4193448236 0.4123036390 0.3153298267 0.2977847559 0.2688698886 0.2560259285 0.2341057362 0.2506194882 0.2487359787 0.1993169398 0.1997768772 0.1707424851 0.1526197347 0.1300393811 0.1322495294 0.1015708465 0.0840405970 0.0675969138 0.0507711095 0.0323166072 0.0229461249 0.0072016460 0.0135523246 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 16 ITall = 41+ 0 X is 1.0824801720 1.5082241337 108.9227862537 1.2316543599 120.1693504264 1.0813203974 108.6642396984 -52.5932729349 1.0806337405 113.4170151217 -174.1329509398 1.3518649389 115.3031810772 -116.0330733442 1.4639852760 129.5107686707 181.6685514083 1.5342227794 104.7933879246 137.9257563622 1.2352535797 118.2267428669 50.3149979049 1.0865282908 108.0239050587 -110.5708994662 0.9945055693 118.0812243694 2.1701018458 1.5277081694 115.2581487492 10.1794422408 1.0761444408 110.3840270509 -59.4436105512 1.0845362797 109.2868931937 -178.3819224135 1.0811986609 112.1628677935 59.9023761468 1.3419371510 118.9909817560 -129.6199220035 1.4555148211 122.8915678661 179.0627001099 1.0821836016 110.6447463714 120.3094674589 0.9902296394 119.3369775830 2.4700757373 1.0767445222 108.6047854498 0.6138166470 1.0834673660 110.4318276746 IFLAG is 0 told is read 0.0002843765 0.0003413798 -0.0035321101 -0.0004998292 -0.0013301194 -0.0002274380 0.0008766305 -0.0011991476 -0.0004276264 0.0026803425 -0.0049658928 0.0015159832 -0.0010734389 0.0096958909 0.0006222852 0.0150022639 0.0004146466 -0.0013281089 0.0183349700 -0.3189143766 -0.0007264467 -0.0050157647 0.0258961150 -0.0012958504 -0.0252438576 -0.3377782002 -0.0009207130 -0.0064102197 -0.1415233262 -0.0006032492 0.0162159381 -0.3579655427 0.0020609527 0.0030792298 0.0438431797 0.0002718720 -0.0111785499 0.0521359270 -0.0045515299 0.0135949204 0.0451891007 0.0007958384 0.0023909142 0.0084578163 -0.0005504509 -0.0009207539 0.0338506521 0.0003661783 -0.0008812010 -0.0011125317 0.0006284138 -0.0000489484 0.0195326574 0.0000244201 -0.0006792435 -0.0003144318 -0.0016695617 0.0024564598 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.586288735 energy= -492.627022 gradient is 0.0000104000 -0.0000578000 -0.0000028000 0.0009199000 0.0024575000 -0.0000107000 0.0004148000 0.0002316000 0.0001195000 -0.0004391000 0.0005309000 -0.0013499000 0.0031929000 -0.0009277000 -0.0009656000 -0.0059453000 -0.0008902000 0.0005215000 0.0029441000 -0.0056370000 0.0002593000 0.0016612000 0.0020300000 0.0003540000 0.0003773000 0.0003419000 0.0000368000 0.0000225000 0.0017653000 -0.0004096000 -0.0028448000 0.0009718000 0.0004975000 -0.0012936000 -0.0006400000 -0.0001080000 0.0011256000 0.0001516000 0.0002493000 -0.0010495000 0.0009758000 -0.0002228000 -0.0022269000 0.0013359000 0.0001664000 0.0006112000 -0.0015819000 -0.0000729000 0.0000931000 0.0001231000 0.0004982000 -0.0005001000 0.0002277000 0.0000463000 0.0000521000 0.0000516000 0.0007710000 -0.0002210000 Diag of Hessian is 0.3781913000 0.3298109000 0.2557803000 0.8038785000 0.6696819000 0.3810840000 0.2579923000 0.2028999000 0.3801007000 0.2740978000 0.1935629000 0.5302233000 0.7201022000 0.1327648000 0.3857097000 0.6479673000 0.0558333000 0.3101905000 0.5770442000 0.4085951000 0.7903887000 0.6937583000 0.1753554000 0.3598279000 0.3187050000 0.2669252000 0.5311384000 0.3399618000 0.0585739000 0.3161662000 0.6217995000 0.3543696000 0.3950809000 0.2737999000 0.2062069000 0.3695007000 0.2722782000 0.2245562000 0.3797319000 0.2667915000 0.2081358000 0.5556440000 0.7509082000 0.1481749000 0.3866509000 0.4424658000 0.0570384000 0.3739469000 0.2971546000 0.2094126000 0.5483334000 0.3209047000 0.0437107000 0.3941265000 0.2934226000 0.2183895000 0.3711885000 0.2992458000 PES Cartesian grad norm 0.0116016635 projected Cart. grad norm 0.0113571316 ( point ) in bohr,radian 2.0455916437 2.8501313600 1.9010612506 2.3274900841 2.0973508249 2.0433999868 1.8965487619 -0.9179257771 2.0421023929 1.9795003417 -3.0391933301 2.5546552205 2.0124201478 -2.0251591711 2.7665320110 2.2603893301 3.1707143694 2.8992616940 1.8289896536 2.4072585718 2.3342916258 2.0634459269 0.8781623766 2.0532414818 1.8853728141 -1.9298262526 1.8793436913 2.0609061500 0.0378754223 2.8869508618 2.0116341854 0.1776647831 2.0336188436 1.9265647136 -1.0374867234 2.0494771253 1.9074161155 -3.1133518722 2.0431699381 1.9576113415 1.0454936935 2.5358944150 2.0767844118 -2.2622944151 2.7505251666 2.1448624822 3.1252336844 2.0450312068 1.9311151242 2.0997963285 1.8712633526 2.0828231782 0.0431109544 2.0347528334 1.8955110895 0.0107131215 2.0474571706 1.9273989919 ginv I,I is 2.0000001978 1.9999999920 0.8354141835 2.0000002162 0.7669187431 2.0000001568 0.8350922757 1.7223162295 1.9999999314 0.8623673969 1.0676739327 1.9999998363 0.6700635210 1.1050241456 2.0000001676 0.7478071956 0.8006358855 1.9999997312 0.5629124626 1.0216524423 1.9999999146 0.7447490656 1.2736948079 1.9999999699 0.8446595553 1.4693238168 2.0000001774 1.0688076234 2.1194989617 2.0000001294 0.6081289531 2.0724377717 1.9999999116 0.8422280862 1.4043284017 2.0000001255 0.8277662713 0.8477389130 1.9999999874 0.8469718535 1.4405033541 2.0000000444 0.6807826729 0.8282016841 2.0000000322 0.7310802338 0.6914896776 1.9999999594 0.8679463076 1.2453243448 2.0000000316 1.0886649750 2.3361281956 2.0000000686 0.8614395245 1.9410694364 1.0026212313 0.8654225926 gmat I,I is 0.5854526802 0.8640117855 1.8043542437 0.6185781782 1.8984807267 0.8244286743 2.7195783132 2.1815235557 0.8302197412 2.7670623824 1.7252129675 1.7827288943 20.3444242406 3.0998233963 2.4541576496 30.2058443172 13.9158635096 4.4248667226 73.6090620291 31.4336424585 0.9403039794 5.1208650308 3.9309983516 0.9573778603 3.7967674471 3.4430882079 0.9269876589 3.2664972628 2.5251886960 2.8587842473 27.9597029957 24.1316590935 0.9325734498 3.5757299814 3.0036989907 0.9005781767 3.6700421830 3.2798856294 0.8706262960 3.8458214956 3.2627834358 3.3956878870 40.9556258263 20.2733990139 3.4847637930 20.5878282604 18.8665085204 0.9191415142 3.7569962355 3.4254515970 0.9238754020 3.2822471227 2.4625582768 0.8728152512 3.9391813090 3.5306366789 6.2460468584 3.8272553648 ginv*gmat I,I is 1.0000000001 1.0000000001 1.0000000000 1.0000000001 1.0000000000 1.0000000000 0.9999999999 1.0000000001 0.9999999999 1.0000000000 1.0000000001 1.0000000002 1.0000000002 1.0000000001 0.9999999997 0.9999999974 1.0000000006 1.0000000001 0.9999999971 1.0000000016 1.0000000000 1.0000000002 1.0000000002 1.0000000001 1.0000000002 0.9999999999 1.0000000000 1.0000000001 0.9999999998 1.0000000000 1.0000000012 1.0000000006 1.0000000001 0.9999999999 0.9999999998 0.9999999999 0.9999999999 1.0000000000 1.0000000001 1.0000000005 1.0000000002 1.0000000002 0.9999999989 1.0000000007 1.0000000001 1.0000000016 0.9999999991 1.0000000000 1.0000000001 0.9999999999 0.9999999999 0.9999999998 1.0000000002 1.0000000001 1.0000000000 0.9999999999 0.9999999998 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 -0.0000000001 0.0000000001 -0.0000000003 0.0000000001 -0.0000000003 -0.0000000012 0.0000000000 0.0000000001 0.0000000016 1.0000000006 -0.0000000004 -0.0000000007 0.0000000002 0.0000000001 -0.0000000001 0.0000000000 0.0000000000 0.0000000001 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 0.0000000017 -0.0000000001 0.0000000000 0.0000000001 -0.0000000003 0.0000000001 -0.0000000002 -0.0000000001 -0.0000000001 0.0000000001 0.0000000001 -0.0000000001 -0.0000000001 0.0000000006 -0.0000000002 -0.0000000004 0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000001 0.0000000000 -0.0000000002 0.0000000000 -0.0000000001 0.0000000000 PES full grad-metric norm 0.00519229418 metric norm of rsel befor normalization 2.05223309 rgeq(I,I) is -0.1154431338 -0.1269768495 0.0196423100 -0.2543438855 -0.0759757849 -0.1252993899 0.1253350384 -0.0489935771 -0.1178018584 -0.0204607206 -0.0173670064 -0.1806282525 0.1717408638 0.0030904389 -0.0781093239 0.0039437874 -0.0187469790 -0.0699176289 -0.0000673900 -0.0891984396 -0.1683678771 -0.0324621571 -0.0244638324 -0.1196406978 -0.0048186180 0.0047393673 -0.1786918951 0.0020757146 0.0012440454 -0.0831798973 -0.0143847770 0.1266175035 -0.1163755669 0.0491127797 -0.0657303730 -0.1063498375 -0.0004579584 -0.0803518583 -0.1096001379 -0.0446774122 -0.0031826641 -0.1058934114 0.0369608958 0.0015217622 -0.0951672957 -0.0056247778 -0.0239752234 -0.1236277488 -0.0443940624 0.0115179705 -0.1714076973 0.0059568272 0.0040578686 -0.1244656938 -0.0397453683 -0.1182408962 -0.1210379845 rgrad is -0.0014928165 -0.0002635156 0.0011230305 0.0016291115 -0.0007185288 0.0009231835 -0.0002711032 0.0009477878 -0.0012718401 0.0001067119 -0.0039575166 0.0009360893 0.0005032450 -0.0006059689 0.0008096468 -0.0004245971 0.0004300495 0.0008361677 0.0003980278 0.0009896944 -0.0010193160 0.0022630893 -0.0005141544 0.0015893371 0.0007917364 0.0009982104 0.0007230809 0.0007943694 0.0016620094 -0.0008196212 0.0013199331 0.0008482123 -0.0007985730 -0.0009541931 0.0001830842 0.0003836871 0.0000179848 -0.0002812923 0.0002356896 -0.0003629815 -0.0014381946 0.0011596125 0.0004121377 0.0001288339 0.0002126877 0.0001502048 -0.0000639198 -0.0000012450 0.0008011145 0.0008162468 -0.0001057732 0.0012711596 -0.0001065144 -0.0000255222 0.0006981135 0.0002004159 0.0000873089 projected rgnorm 0.0075479888 tang is -0.0003577776 0.0000189566 0.0045244184 0.0002827932 0.0006390361 0.0003266532 -0.0020247530 0.0017522144 0.0004724579 -0.0025662071 0.0069360959 -0.0010615728 0.0004862096 -0.0148767822 0.0008950548 -0.0110317591 0.0157888043 0.0013518104 -0.0260395723 0.3287784223 0.0008791756 0.0035779727 -0.0097899751 0.0013526588 0.0284165789 0.3467478722 0.0011632827 0.0057513298 0.1576638008 0.0001920830 -0.0134230009 0.3723210130 -0.0032572933 -0.0005881109 -0.0732350445 -0.0000911302 0.0095239129 -0.0828290664 0.0053116575 -0.0132825120 -0.0747143492 -0.0009128413 -0.0013421962 0.0128714200 0.0006353213 0.0014252161 -0.0427387072 -0.0004324237 0.0010203809 0.0011137075 -0.0006439871 -0.0003509644 -0.0266921844 0.0000100476 0.0006027234 0.0003126797 0.0021372318 -0.0026469594 tang*gmat*told is -0.98523659 tcov is -0.0014514733 -0.0033107911 -0.0085310681 -0.0010778632 -0.0044290157 -0.0911563147 0.4171178985 0.3967255483 0.0750972167 -0.2552063390 0.2087884522 0.1622693190 0.4816570618 -0.8021794546 0.0377733949 -0.5627428913 -1.5266896666 0.1144478222 -0.2876064799 -1.7468333143 0.0146553356 0.0235754870 0.1568062207 0.0362052080 0.0606183085 -0.1491781332 0.0361313725 0.0600076406 0.8671719587 -0.1323683977 0.6004243426 -1.3744088360 0.0432967264 -0.1756056135 -0.1133797868 0.0215272651 -0.1461780973 0.2660986935 -0.1004024236 0.1457828464 0.0060054868 0.2524547665 -0.8837954604 1.4839945712 0.1191354584 0.7523535640 -0.1550799441 -0.0000153389 -0.0970146028 0.1554882037 -0.0003752373 -0.0308523447 0.2151158218 -0.0044714346 0.0107604289 0.1876991122 0.3602447269 0.0780021596 delta von pred-step 0.247394285 step-norm of corrector 0.4482528 dstep is 0.0001261861 0.0005855437 -0.0020775309 -0.0008754756 -0.0005078926 -0.0001045862 0.0005189137 -0.0009003030 -0.0002158503 0.0015426240 -0.0032218262 0.0009671177 -0.0023014845 0.0074541748 -0.0009084486 0.0106539499 0.0057119722 -0.0004892758 0.0025480577 -0.1320108806 -0.0002879470 -0.0036339570 -0.0746034561 0.0000973175 -0.0136961779 -0.1451690781 -0.0004105204 -0.0029869137 -0.0847214550 -0.0011611054 0.0116341682 -0.1566320007 0.0009467832 0.0016352943 0.0384841112 0.0003959392 -0.0063954562 0.0439885629 -0.0027486744 0.0086590754 0.0380098280 0.0003976541 0.0031817244 -0.0830922796 0.0000677022 -0.0008908531 0.0184430932 0.0001238847 -0.0003415729 -0.0012659536 -0.0004568873 0.0009972044 0.0141519547 -0.0000634617 -0.0009163489 -0.0007843944 -0.0010465836 0.0010810744 dNewtonStep norm whould be: 0.852384479 +++++++++++++++++++++++++++++++++++++++ Step LA = 16 svd of hessian smallest SVD of hessian is 0.000264217827 Product of SVD of hessian is 8.79186648E-37 vector of singular values of hessian 1.2821190239 1.1955903049 0.8988365267 0.8321993898 0.7979997819 0.7003871671 0.5991919434 0.5561220987 0.5453568295 0.5347151080 0.5215993831 0.4979737108 0.4942075253 0.4831770845 0.4663814822 0.4330398912 0.4136119489 0.4065051737 0.4075436472 0.4027410691 0.3939216158 0.3940608124 0.3842071331 0.3796862836 0.3813059319 0.3765718571 0.3667934360 0.3290215572 0.3642967338 0.3477799423 0.3575981102 0.3529619460 0.3525340699 0.3085393335 0.2829312426 0.2804387804 0.2760721567 0.2667331376 0.2615897607 0.2639873736 0.2405744947 0.2137825358 0.2088711399 0.2072738724 0.1840494194 0.1815385345 0.1392064470 0.1443218344 0.1436569370 0.0994924164 0.0834230143 0.0820953160 0.0587896347 0.0255595269 0.0301126173 0.0177252623 0.0002642178 0.0047833208 0.0037300313 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00728813438 Product of SVD of ginv(i,i) is 1.83644771E-14 vector of singular values 2.6543689783 2.1668045948 1.6625448806 0.7921607590 0.3256598412 7.8617893893 5.2846268539 4.4794600802 4.1821760351 3.8176177088 3.7044461605 3.4005175970 3.1885316011 3.0830775218 2.9069763026 2.8054775314 2.6934098450 2.7279681060 2.3388708535 2.0875533792 1.9374931368 1.7398262732 1.4950872177 1.4477275467 1.1382620563 0.9482965749 0.9050584130 0.8630083114 0.7078107357 0.6578860108 0.6301447167 0.5671366757 0.5034552406 0.4771763622 0.4282720620 0.4210630134 0.4105486121 0.3179209952 0.2967170021 0.2701088015 0.2564747545 0.2508442917 0.2490314429 0.2343662861 0.1985642468 0.2005127250 0.1718026322 0.1518726863 0.1331526028 0.1342202947 0.1014106385 0.0840682121 0.0669450156 0.0506266980 0.0319276134 0.0220313816 0.0072881344 0.0144348416 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 16 ITall = 41+ 1 X is 1.0825469468 1.5085339900 108.8037525024 1.2311910783 120.1402503256 1.0812650528 108.6939712644 -52.6448564972 1.0805195175 113.5054009664 -174.3175479855 1.3523767154 115.1713157283 -115.6059805889 1.4635045459 130.1211950342 181.9958233085 1.5339638659 104.9393808759 130.3620900550 1.2351012047 118.0185324668 46.0405347311 1.0865797890 107.2391718698 -118.8884749597 0.9942883313 117.9100868220 -2.6840799596 1.5270937391 115.9247374850 1.2050896667 1.0766454568 110.4777225112 -57.2386334008 1.0847458016 108.9204605478 -175.8615634098 1.0797441255 112.6589962668 62.0801788704 1.3421475804 119.1732811370 -134.3807589362 1.4555506475 122.8405257458 180.1194115110 1.0822491585 110.6251756833 120.2369336579 0.9899878651 119.3941131844 3.2809230117 1.0767109397 108.5522825243 0.5688741596 1.0829135380 110.4937686752 told is read 0.0003577776 -0.0000189566 -0.0045244184 -0.0002827932 -0.0006390361 -0.0003266532 0.0020247530 -0.0017522144 -0.0004724579 0.0025662071 -0.0069360959 0.0010615728 -0.0004862096 0.0148767822 -0.0008950548 0.0110317591 -0.0157888043 -0.0013518104 0.0260395723 -0.3287784223 -0.0008791756 -0.0035779727 0.0097899751 -0.0013526588 -0.0284165789 -0.3467478722 -0.0011632827 -0.0057513298 -0.1576638008 -0.0001920830 0.0134230009 -0.3723210130 0.0032572933 0.0005881109 0.0732350445 0.0000911302 -0.0095239129 0.0828290664 -0.0053116575 0.0132825120 0.0747143492 0.0009128413 0.0013421962 -0.0128714200 -0.0006353213 -0.0014252161 0.0427387072 0.0004324237 -0.0010203809 -0.0011137075 0.0006439871 0.0003509644 0.0266921844 -0.0000100476 -0.0006027234 -0.0003126797 -0.0021372318 0.0026469594 Cartesian Rs * told = -0.605503469 energy= -492.626964 gradient is 0.0000284000 -0.0000226000 -0.0000546000 0.0000956000 -0.0008264000 -0.0000112000 0.0001933000 0.0000748000 0.0000632000 -0.0001362000 0.0002966000 0.0001573000 -0.0004629000 -0.0005137000 0.0001728000 0.0019055000 -0.0004891000 -0.0001409000 -0.0020282000 -0.0015947000 0.0000100000 -0.0003323000 0.0000338000 0.0000885000 0.0002204000 -0.0000944000 0.0000355000 0.0010309000 0.0007085000 -0.0000290000 0.0014159000 -0.0009101000 -0.0000801000 0.0001585000 -0.0001177000 0.0000404000 -0.0002379000 -0.0000115000 -0.0001765000 0.0002265000 -0.0001271000 0.0000557000 -0.0002889000 0.0013952000 0.0000931000 0.0002505000 -0.0010241000 -0.0000411000 0.0000288000 0.0000401000 -0.0000023000 -0.0000708000 0.0000618000 0.0000181000 -0.0000535000 0.0000112000 0.0004228000 -0.0000574000 Diag of Hessian is 0.3780334000 0.3294948000 0.2557063000 0.8063621000 0.6566666000 0.3811874000 0.2582541000 0.2029179000 0.3803582000 0.2740244000 0.1930795000 0.5273784000 0.7096612000 0.1320857000 0.3843765000 0.6085281000 0.0562932000 0.3103249000 0.5985593000 0.3827865000 0.7905151000 0.7056371000 0.1782708000 0.3593810000 0.3209395000 0.2709165000 0.5318930000 0.3433023000 0.0584521000 0.3171718000 0.5973198000 0.3301209000 0.3932564000 0.2702106000 0.2039733000 0.3688570000 0.2743343000 0.2253779000 0.3837039000 0.2673612000 0.2043384000 0.5552622000 0.7346164000 0.1460715000 0.3866406000 0.4429363000 0.0564409000 0.3737709000 0.2973420000 0.2094575000 0.5490299000 0.3192311000 0.0426505000 0.3941960000 0.2936734000 0.2185580000 0.3724530000 0.2983433000 PES Cartesian grad norm 0.00447887485 projected Cart. grad norm 0.00422644155 ( point ) in bohr,radian 2.0457178299 2.8507169037 1.8989837197 2.3266146085 2.0968429324 2.0432954006 1.8970676756 -0.9188260801 2.0418865427 1.9810429657 -3.0424151564 2.5556223382 2.0101186633 -2.0177049963 2.7656235626 2.2710432800 3.1764263416 2.8987724183 1.8315377113 2.2752476912 2.3340036787 2.0598119699 0.8035589204 2.0533387993 1.8716766362 -2.0749953307 1.8789331709 2.0579192364 -0.0468460327 2.8857897565 2.0232683536 0.0210327825 2.0345656269 1.9282000079 -0.9990026122 2.0498730644 1.9010206593 -3.0693633092 2.0404212637 1.9662704168 1.0835035215 2.5362920690 2.0799661362 -2.3453866948 2.7505928687 2.1439716291 3.1436767776 2.0451550914 1.9307735513 2.0985303748 1.8708064652 2.0838203826 0.0572629091 2.0346893716 1.8945947406 0.0099287271 2.0464105870 1.9284800663 ginv I,I is 2.0000001041 1.9999997298 0.8345501556 2.0000000663 0.7669889980 2.0000000725 0.8351920236 1.7221152047 1.9999998386 0.8628402739 1.0683254926 1.9999997885 0.6690903855 1.1037009489 1.9999999795 0.7500536451 0.8154663457 1.9999999849 0.5638105352 1.0826865212 2.0000000382 0.7440134323 1.2869117473 1.9999998654 0.8402197793 1.4092008250 2.0000000675 1.0676933477 2.1057315428 2.0000000945 0.6112012411 2.1441590582 1.9999998864 0.8424856891 1.4344280640 2.0000001162 0.8257557109 0.8497164036 1.9999998985 0.8513993792 1.4589733540 1.9999999395 0.6815234379 0.8132981934 1.9999999061 0.7307268182 0.6916265188 2.0000002072 0.8677510165 1.2443103515 1.9999998725 1.0892308530 2.3471050217 2.0000000046 0.8611469395 1.9369272547 1.0099345080 0.8663217971 gmat I,I is 0.5851924723 0.8639054561 1.8067051515 0.6184603496 1.8985292952 0.8249163793 2.7206964360 2.1800614508 0.8262744928 2.7583418174 1.7271924372 1.7285768561 19.7435358555 3.1026085294 2.4602758046 28.8037117647 14.3796521465 4.4229377694 73.2057329672 30.3552542552 0.9397881585 5.1203754863 3.9459991786 0.9565960149 3.8115210748 3.4777807766 0.9261516569 3.2574539096 2.5430377003 2.8624604962 28.2945848921 23.3114963976 0.9319850170 3.5791892836 3.0038609134 0.8998140736 3.6762776978 3.2895368849 0.8695383392 3.8263501799 3.2231555962 3.4529334058 41.1509356535 19.9575244329 3.4984371728 20.9086257491 18.3114719746 0.9182952260 3.7555228241 3.4028185961 0.9229489728 3.2775936509 2.4521900833 0.8720734656 3.9378221257 3.5066666592 6.0112039737 3.8393511190 ginv*gmat I,I is 1.0000000000 1.0000000000 0.9999999999 0.9999999999 1.0000000001 1.0000000000 1.0000000001 0.9999999999 1.0000000000 1.0000000000 1.0000000001 1.0000000004 0.9999999995 1.0000000002 1.0000000003 1.0000000006 1.0000000017 1.0000000004 1.0000000005 0.9999999998 0.9999999998 1.0000000001 1.0000000002 0.9999999999 1.0000000001 1.0000000000 1.0000000000 0.9999999999 1.0000000000 1.0000000007 0.9999999994 0.9999999979 1.0000000000 1.0000000001 1.0000000001 1.0000000001 1.0000000000 1.0000000000 1.0000000001 0.9999999999 0.9999999999 1.0000000003 1.0000000026 0.9999999986 0.9999999999 1.0000000006 1.0000000023 1.0000000000 0.9999999999 0.9999999996 1.0000000000 1.0000000003 1.0000000000 1.0000000000 0.9999999999 1.0000000001 1.0000000002 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000003 -0.0000000003 0.0000000001 0.0000000002 0.0000000002 -0.0000000002 -0.0000000002 0.0000000001 -0.0000000002 0.0000000007 1.0000000017 0.0000000001 -0.0000000040 0.0000000005 -0.0000000001 -0.0000000004 0.0000000001 0.0000000001 0.0000000000 0.0000000003 0.0000000000 0.0000000002 -0.0000000001 0.0000000003 -0.0000000001 -0.0000000009 -0.0000000001 0.0000000000 0.0000000000 -0.0000000001 0.0000000002 0.0000000002 0.0000000000 0.0000000002 0.0000000001 -0.0000000001 0.0000000022 0.0000000009 0.0000000002 -0.0000000011 -0.0000000012 -0.0000000001 0.0000000003 -0.0000000001 0.0000000000 0.0000000001 -0.0000000001 0.0000000001 -0.0000000003 -0.0000000001 0.0000000004 0.0000000001 PES full grad-metric norm 0.00151703614 metric norm of rsel befor normalization 2.04232744 rgeq(I,I) is -0.1146841405 -0.1268483215 0.0199959834 -0.2555248994 -0.0777232056 -0.1250589738 0.1249816860 -0.0487776624 -0.1179867740 -0.0210038679 -0.0177248539 -0.1799444560 0.1721590780 0.0014193410 -0.0771131259 0.0071083519 -0.0227779857 -0.0686727008 -0.0001405700 -0.0866498028 -0.1685664401 -0.0282132435 -0.0260389081 -0.1192800446 -0.0046053589 0.0032235370 -0.1791082708 -0.0006098313 -0.0045125672 -0.0834256618 -0.0145083772 0.1220085642 -0.1162266860 0.0478787070 -0.0664684397 -0.1061791410 0.0016366451 -0.0810159888 -0.1112259142 -0.0466491981 -0.0031113744 -0.1057040032 0.0332761846 0.0030838272 -0.0951814740 -0.0037613976 -0.0239620918 -0.1235803890 -0.0445054113 0.0112864615 -0.1717595676 0.0050037085 0.0038819786 -0.1245048091 -0.0396555131 -0.1178748692 -0.1230282609 projected rgnorm 0.00169331577 tang is -0.0002672225 0.0006212694 0.0031116512 0.0006157511 -0.0009976735 0.0002643307 -0.0015900300 0.0026305491 0.0004690618 -0.0013622518 0.0066120808 -0.0027202605 -0.0006399474 -0.0148985260 0.0047310263 0.0029500409 -0.0145954834 0.0011618677 -0.0367488715 0.3615259302 0.0016726881 -0.0008516435 0.0690093621 0.0003472315 0.0300652725 0.3754314972 0.0017676658 0.0095162501 0.1678708159 -0.0014848644 -0.0038659561 0.4097509853 -0.0037028344 0.0044625806 -0.1124001889 0.0001284688 0.0032818841 -0.1238113754 0.0047047684 -0.0089778499 -0.1130340750 -0.0019034241 0.0024916323 0.1084729782 0.0008109994 0.0009702790 -0.0619036797 -0.0005451798 0.0012971834 0.0007296366 -0.0003776318 -0.0002877798 -0.0500697703 0.0000450501 0.0001920531 0.0000041344 0.0018816969 -0.0026578662 tang*gmat*told is -0.89261112 tcov is -0.0010124998 -0.0020152730 -0.0053260576 -0.0005909374 -0.0008653175 -0.1388880506 0.4478645550 0.5052675112 0.0515701840 -0.2178886392 0.0502842709 0.1843594098 0.5828883563 -0.7583638214 0.0756421903 -0.6687021481 -2.2506290940 0.2022480862 0.9932559542 -1.7503157696 0.0041916001 0.1689420076 -0.3739850522 -0.0134856033 0.1740740299 -0.2436458773 0.0396539500 0.1013321372 0.8895183868 -0.1240500120 -0.1945197058 -0.8405684613 0.0284350035 -0.2060015074 0.0167540655 -0.0168850697 -0.0486087755 0.2050671214 -0.0439102346 0.0809328182 -0.0242046729 0.2803272025 -0.8032407582 -0.2149723837 0.0988857461 0.6932054355 0.2965929834 0.0688219931 -0.1293839956 -0.0294480657 0.0222411231 0.0156073611 -0.0380804523 -0.0568228548 0.1203404245 0.0076685413 0.0997257741 0.0994666779 delta von pred-step 0.137982718 step-norm of corrector 0.213236222 dstep is -0.0000453863 -0.0000552603 0.0001734806 -0.0002183477 0.0004977842 -0.0000141829 -0.0000569720 -0.0003875149 -0.0000297415 -0.0000702429 -0.0005939341 0.0007919093 0.0000054350 0.0012083091 -0.0016718872 -0.0028525478 0.0111312076 0.0003481915 0.0071643331 -0.0486169113 -0.0003731631 0.0018168650 -0.0364194531 0.0003572954 -0.0037176521 -0.0490959704 -0.0003891248 -0.0030990605 -0.0239682740 0.0008648145 -0.0014121378 -0.0552260716 0.0004434944 -0.0015532714 0.0221930608 -0.0000480321 0.0011375105 0.0242223613 -0.0003950068 0.0000914095 0.0225111530 0.0005554925 -0.0013930557 -0.0474497010 -0.0001279699 -0.0002484605 0.0130912577 0.0000580203 -0.0000739279 -0.0002465672 -0.0000484433 0.0003552278 0.0128426760 -0.0000007619 -0.0000244564 -0.0002241676 -0.0002923432 0.0002915072 dNewtonStep norm whould be: 0.597932813 +++++++++++++++++++++++++++++++++++++++ Step LA = 16 svd of hessian smallest SVD of hessian is 0.0003020324 Product of SVD of hessian is 1.03607543E-36 vector of singular values of hessian 1.2922676384 1.1980870338 0.8985544995 0.8328922639 0.7983937266 0.7024901009 0.5995821117 0.5543526637 0.5452665611 0.5345655462 0.5214659175 0.4976576149 0.4943037229 0.4821637129 0.4661429959 0.4335600984 0.4135909726 0.4064836037 0.4078397569 0.4023794767 0.3939341063 0.3941137985 0.3844192091 0.3796781546 0.3812915280 0.3765439093 0.3667547929 0.3643914647 0.3576596501 0.3475611823 0.3529181382 0.3526785835 0.3287609592 0.3086716914 0.2835010163 0.2799516495 0.2761942427 0.2667401054 0.2615099495 0.2637078456 0.2406424175 0.2137211497 0.2086650614 0.2071118477 0.1841486827 0.1814979263 0.1391376816 0.1445256081 0.1439262547 0.0990469238 0.0804256859 0.0831368336 0.0584524612 0.0254412431 0.0297759820 0.0178749681 0.0003020324 0.0050923356 0.0037410449 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00731033946 Product of SVD of ginv(i,i) is 1.908498E-14 vector of singular values 2.6547990409 2.1667877529 1.6621608346 0.7923841901 0.3257245630 7.8113853438 5.2799702939 4.5015300971 4.1726302558 3.8172271616 3.6997467487 3.3991820918 3.1889722264 3.0843096278 2.9081135256 2.8072057595 2.6913044473 2.7272553330 2.3359899877 2.0885304942 1.9432350744 1.7396205887 1.4935699117 1.4442086213 1.1366200112 0.9513867422 0.9078012460 0.8605500826 0.7081525510 0.6582155297 0.6299349685 0.5681900050 0.5034965333 0.4777511037 0.4274124078 0.4215456915 0.4097282557 0.3186439925 0.2963743487 0.2708956545 0.2562784102 0.2511252944 0.2491647967 0.2344563705 0.1984808660 0.2007656242 0.1723744772 0.1516470858 0.1333437566 0.1371065407 0.1013649086 0.0842391143 0.0667590919 0.0509104745 0.0316527601 0.0217250032 0.0073103395 0.0148302096 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 16 ITall = 41+ 2 X is 1.0825229294 1.5085047475 108.8136922085 1.2310755337 120.1687712607 1.0812575475 108.6907070093 -52.6670594682 1.0805037790 113.5013763429 -174.3515779022 1.3527957757 115.1716271297 -115.5367495745 1.4626198215 129.9577560862 182.6335945236 1.5341481208 105.3498669228 127.5765462230 1.2349037354 118.1226311658 43.9538537790 1.0867688615 107.0261660946 -121.7014668551 0.9940824154 117.7325237333 -4.0573609017 1.5275513791 115.8438279461 -1.9591311563 1.0768801439 110.3887266182 -55.9670646823 1.0847203841 108.9856350985 -174.4737243358 1.0795350969 112.6642336436 63.3699729292 1.3424415343 119.0934649273 -137.0994265441 1.4554829288 122.8262900079 180.8694853262 1.0822798615 110.6209399254 120.2228063951 0.9899622300 119.4144662369 4.0167541433 1.0767105365 108.5508812771 0.5560303013 1.0827588367 110.5104708078 told is read 0.0002672225 -0.0006212694 -0.0031116512 -0.0006157511 0.0009976735 -0.0002643307 0.0015900300 -0.0026305491 -0.0004690618 0.0013622518 -0.0066120808 0.0027202605 0.0006399474 0.0148985260 -0.0047310263 -0.0029500409 0.0145954834 -0.0011618677 0.0367488715 -0.3615259302 -0.0016726881 0.0008516435 -0.0690093621 -0.0003472315 -0.0300652725 -0.3754314972 -0.0017676658 -0.0095162501 -0.1678708159 0.0014848644 0.0038659561 -0.4097509853 0.0037028344 -0.0044625806 0.1124001889 -0.0001284688 -0.0032818841 0.1238113754 -0.0047047684 0.0089778499 0.1130340750 0.0019034241 -0.0024916323 -0.1084729782 -0.0008109994 -0.0009702790 0.0619036797 0.0005451798 -0.0012971834 -0.0007296366 0.0003776318 0.0002877798 0.0500697703 -0.0000450501 -0.0001920531 -0.0000041344 -0.0018816969 0.0026578662 Cartesian Rs * told = -0.662607908 energy= -492.626957 gradient is 0.0000064000 -0.0000025000 -0.0000087000 0.0000257000 -0.0001090000 -0.0000074000 0.0001483000 0.0000783000 0.0000563000 -0.0001329000 0.0002294000 0.0000517000 0.0001022000 -0.0004374000 -0.0000470000 0.0000084000 -0.0002698000 0.0000122000 -0.0013724000 -0.0012501000 0.0000093000 -0.0000706000 0.0001108000 0.0000616000 0.0000829000 -0.0000031000 0.0000127000 0.0002684000 0.0005809000 -0.0000288000 0.0002331000 -0.0008344000 0.0000149000 -0.0000392000 -0.0001360000 0.0000179000 -0.0000291000 0.0000526000 -0.0000571000 0.0000460000 -0.0000978000 0.0000337000 -0.0000761000 0.0008808000 0.0000542000 0.0001693000 -0.0008007000 -0.0000349000 0.0000308000 0.0000238000 -0.0000173000 -0.0000286000 0.0000263000 0.0000195000 -0.0000489000 -0.0000092000 0.0003106000 -0.0000537000 Diag of Hessian is 0.3780853000 0.3295077000 0.2555746000 0.8068882000 0.6584585000 0.3812075000 0.2583089000 0.2029020000 0.3803923000 0.2741004000 0.1929938000 0.5266044000 0.7120843000 0.1316810000 0.3860715000 0.6145757000 0.0552791000 0.3097163000 0.6019592000 0.3731624000 0.7913768000 0.7073923000 0.1775602000 0.3589096000 0.3215942000 0.2713687000 0.5327940000 0.3430679000 0.0575801000 0.3166990000 0.6079178000 0.3244188000 0.3926108000 0.2700843000 0.2043516000 0.3687904000 0.2743023000 0.2254676000 0.3844003000 0.2683548000 0.2040868000 0.5546185000 0.7342527000 0.1454534000 0.3868094000 0.4433980000 0.0561653000 0.3736765000 0.2973901000 0.2094604000 0.5491232000 0.3190732000 0.0423488000 0.3941963000 0.2937065000 0.2185887000 0.3727869000 0.2981362000 PES Cartesian grad norm 0.00257499232 projected Cart. grad norm 0.0022823277 ( point ) in bohr,radian 2.0456724435 2.8506616434 1.8991572003 2.3263962608 2.0973407166 2.0432812176 1.8970107036 -0.9192135951 2.0418568012 1.9809727227 -3.0430090904 2.5564142476 2.0101240983 -2.0164966871 2.7639516753 2.2681907322 3.1875575492 2.8991206097 1.8387020443 2.2266307799 2.3336305157 2.0616288350 0.7671394674 2.0536960946 1.8679589841 -2.1240913011 1.8785440461 2.0548201758 -0.0708143067 2.8866545710 2.0218562158 -0.0341932892 2.0350091213 1.9266467366 -0.9768095514 2.0498250323 1.9021581698 -3.0451409479 2.0400262568 1.9663618263 1.1060146745 2.5368475616 2.0785730806 -2.3928363958 2.7504648988 2.1437231686 3.1567680353 2.0452131117 1.9306996233 2.0982838076 1.8707580219 2.0841756103 0.0701055850 2.0346886097 1.8945702842 0.0097045595 2.0461182439 1.9287715735 ginv I,I is 1.9999998340 1.9999998528 0.8346417652 2.0000000760 0.7672148534 1.9999999108 0.8351925365 1.7230465356 1.9999999530 0.8628462774 1.0687138968 2.0000001666 0.6688777270 1.1039806299 1.9999997966 0.7496159803 0.8124683309 1.9999998023 0.5658270200 1.0932011389 2.0000001568 0.7445531251 1.3058705612 2.0000000980 0.8391644330 1.3778325045 2.0000001026 1.0665768003 2.0963581456 2.0000000650 0.6110888607 2.1310356970 2.0000002263 0.8415740677 1.4370170307 1.9999999447 0.8259674630 0.8508249070 2.0000001952 0.8514564344 1.4499018664 1.9999999663 0.6809542250 0.8030174765 2.0000000213 0.7305287194 0.6911952527 2.0000001873 0.8677260717 1.2438201684 1.9999999166 1.0892148512 2.3437835011 2.0000000160 0.8611689127 1.9360435316 1.0171731662 0.8666034664 gmat I,I is 0.5852184575 0.8639621026 1.8064615751 0.6185241383 1.8977418807 0.8251766863 2.7212480651 2.1787106925 0.8250218376 2.7558281403 1.7271043471 1.7116130699 19.5904975877 3.1021446669 2.4657878827 28.4347111995 14.4827197651 4.4080723016 72.7259324811 29.8357147491 0.9396803325 5.1152862409 3.9280028867 0.9560712900 3.8184006773 3.4833932375 0.9258718095 3.2525857059 2.5505648951 2.8677294416 28.6210383955 23.0196095132 0.9316528350 3.5832367738 3.0108398913 0.9000988860 3.6761748544 3.2811307272 0.8693259374 3.8236302577 3.2209609858 3.4674313832 41.3967161244 19.8999117463 3.4813645462 21.1023818662 18.0276294795 0.9168775157 3.7509622424 3.3844785137 0.9225103904 3.2758901213 2.4451022452 0.8714670270 3.9344717393 3.4826650475 5.7666195830 3.8305755038 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.9999999999 0.9999999997 0.9999999999 0.9999999996 1.0000000000 1.0000000001 0.9999999991 1.0000000003 0.9999999998 1.0000000008 0.9999999993 0.9999999999 0.9999999985 0.9999999971 0.9999999999 0.9999999997 1.0000000001 1.0000000001 1.0000000000 1.0000000001 0.9999999999 1.0000000001 0.9999999999 1.0000000002 0.9999999999 1.0000000001 0.9999999999 1.0000000001 1.0000000001 0.9999999999 1.0000000000 0.9999999998 1.0000000001 1.0000000001 1.0000000000 1.0000000000 1.0000000001 1.0000000004 1.0000000003 0.9999999992 0.9999999995 1.0000000000 0.9999999999 1.0000000002 1.0000000002 1.0000000003 1.0000000003 0.9999999999 1.0000000005 1.0000000001 1.0000000003 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000003 0.0000000000 -0.0000000002 -0.0000000001 -0.0000000001 -0.0000000007 0.0000000003 0.0000000001 0.0000000011 0.9999999993 0.0000000003 0.0000000000 0.0000000022 -0.0000000001 0.0000000002 -0.0000000004 0.0000000000 -0.0000000001 -0.0000000003 -0.0000000001 -0.0000000002 -0.0000000002 0.0000000002 -0.0000000006 -0.0000000013 0.0000000001 -0.0000000001 -0.0000000002 -0.0000000001 0.0000000002 0.0000000003 0.0000000001 0.0000000002 -0.0000000003 0.0000000000 0.0000000021 -0.0000000007 0.0000000001 -0.0000000011 0.0000000012 0.0000000000 0.0000000000 -0.0000000002 0.0000000000 0.0000000002 0.0000000002 0.0000000001 0.0000000000 0.0000000001 -0.0000000004 0.0000000002 PES full grad-metric norm 0.00061484486 metric norm of rsel befor normalization 2.04548113 rgeq(I,I) is -0.1147582226 -0.1268403050 0.0200070343 -0.2556057100 -0.0790584383 -0.1250412405 0.1250820676 -0.0487400773 -0.1180307336 -0.0212012103 -0.0177752707 -0.1799302965 0.1732038408 0.0013728975 -0.0773840565 0.0099251893 -0.0237507213 -0.0677365669 -0.0000599585 -0.0848813049 -0.1688678742 -0.0262503940 -0.0270025049 -0.1189505998 -0.0045247253 0.0028021817 -0.1787637243 -0.0020002445 -0.0068521278 -0.0832278913 -0.0149092737 0.1209229663 -0.1159930101 0.0468677863 -0.0664863768 -0.1061933247 0.0027833698 -0.0812506048 -0.1115146419 -0.0470054941 -0.0031018153 -0.1056170191 0.0307185689 0.0043628475 -0.0952116373 -0.0026116001 -0.0238992748 -0.1235734776 -0.0445246422 0.0112724300 -0.1717540955 0.0043803728 0.0039085736 -0.1245119777 -0.0396332951 -0.1177386359 -0.1231351866 projected rgnorm 0.000262459576 tang is -0.0002541982 0.0009199846 0.0030660712 0.0008304722 -0.0015676483 0.0002934053 -0.0017594897 0.0028576118 0.0004669854 -0.0011375942 0.0068768909 -0.0033633500 -0.0011610607 -0.0149078958 0.0055545062 0.0081610473 -0.0086256960 0.0012094997 -0.0387570147 0.3479590277 0.0020084487 -0.0028306846 0.0863004261 0.0000978861 0.0289195824 0.3599472520 0.0018750723 0.0109949071 0.1639996872 -0.0021051169 -0.0004746550 0.3946112898 -0.0037477304 0.0052948160 -0.1189707797 0.0001953941 0.0013137261 -0.1297970295 0.0044595956 -0.0070615265 -0.1191623659 -0.0024200364 0.0046134061 0.1288156224 0.0008448183 0.0007466247 -0.0655621674 -0.0006058503 0.0014134991 0.0005485277 -0.0003032335 -0.0003073650 -0.0544540063 0.0000572294 0.0000165697 -0.0002146053 0.0018072872 -0.0027240175 tang*gmat*told is -0.981413374 tcov is -0.0010281704 -0.0019486842 -0.0050769676 -0.0005712774 -0.0000255642 -0.1553886642 0.4591700869 0.5385797125 0.0427039729 -0.2068472227 -0.0100398110 0.1741129391 0.5304625888 -0.6924463088 0.0903434780 -0.5993393053 -2.4634739704 0.2190641878 1.4595612804 -1.6166455214 0.0020445218 0.2186504171 -0.5203396148 -0.0330056105 0.1848252566 -0.2689388413 0.0383562103 0.1038502638 0.8417507787 -0.1215169714 -0.4014727256 -0.6504636185 0.0229487561 -0.2111671752 0.0608269706 -0.0279505147 -0.0268176872 0.1902304055 -0.0266191409 0.0649427392 -0.0225788281 0.2782004077 -0.8027868034 -0.7261689714 0.0853960658 0.6652042771 0.4726151078 0.0892091599 -0.1424280513 -0.0807033631 0.0285629123 0.0271374739 -0.1088015008 -0.0721139014 0.1523490400 -0.0390849279 0.0090090452 0.1050152449 delta von pred-step 0.0185953461 step-norm of corrector 0.028150622 dstep is -0.0000137926 -0.0000130093 0.0000280655 -0.0000450630 0.0001332712 -0.0000024509 0.0000117997 -0.0000809349 0.0000056364 -0.0000224582 -0.0000898216 0.0000944183 -0.0000256085 0.0001339959 -0.0001957783 -0.0003393004 0.0005866612 0.0000004255 0.0006607259 -0.0049813386 -0.0000707745 0.0003133189 -0.0050136304 0.0000303232 -0.0003537965 -0.0049938014 -0.0000560445 -0.0004954258 -0.0025889308 0.0001376159 -0.0000876759 -0.0055002586 0.0000632131 -0.0001177931 0.0025992104 0.0000031275 0.0001228781 0.0028016803 -0.0000621551 0.0000089991 0.0027003045 0.0001104950 -0.0003186756 -0.0061261809 -0.0000143102 -0.0000799150 0.0009592304 -0.0000041286 0.0000523928 -0.0000845762 -0.0000016626 0.0000528469 0.0013595783 0.0000052887 -0.0000305269 -0.0001018468 -0.0000739276 0.0000195226 dNewtonStep norm whould be: 0.432036465 +++++++++++++++++++++++++++++++++++++++ Step LA = 16 svd of hessian smallest SVD of hessian is 0.000307369176 Product of SVD of hessian is 1.06042901E-36 vector of singular values of hessian 1.2934222408 1.1984170879 0.8989155275 0.8330135599 0.7985677347 0.7027094919 0.5996659087 0.5541437023 0.5452464181 0.5345725830 0.5214695787 0.4976346651 0.4943155357 0.4820175192 0.4660926702 0.4336055450 0.4135935791 0.4064808493 0.4078816002 0.4023376440 0.3939424408 0.3941238559 0.3844535130 0.3796803650 0.3765630690 0.3813043939 0.3287357866 0.3667479062 0.3644198907 0.3475540344 0.3529276667 0.3527047144 0.3576910806 0.3086843458 0.2836269516 0.2798382392 0.2762018436 0.2667365634 0.2614977318 0.2636778254 0.2406341101 0.2137294479 0.2086369822 0.2070967966 0.1841500468 0.1814795764 0.1391275662 0.1445620448 0.1439518249 0.0989881159 0.0801871427 0.0831244838 0.0583901512 0.0254333254 0.0297300582 0.0178878768 0.0003073692 0.0051414458 0.0037471056 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.007310364 Product of SVD of ginv(i,i) is 1.91999627E-14 vector of singular values 2.6549069736 2.1667815593 1.6620646692 0.7924369566 0.3257401180 7.8056371163 5.2790104075 4.5038253754 4.1717851077 3.8172327983 3.6990932094 3.3990742247 3.1891264089 3.0843792252 2.9083277875 2.8073432812 2.6909214288 2.7270632498 2.3357490364 2.0886001967 1.9438716844 1.7396440272 1.4934557559 1.4439288949 1.1364232035 0.9517292578 0.9080929745 0.8602811407 0.7081952256 0.6582586094 0.6298868716 0.5683379022 0.5035067441 0.4778414703 0.4273219770 0.4215763598 0.4096840508 0.3186803952 0.2963463097 0.2709649407 0.2562667996 0.2511427546 0.2491916650 0.2344530704 0.1984720716 0.2008335145 0.1724657037 0.1516449841 0.1333278197 0.1375432493 0.1013658014 0.0842503622 0.0667220395 0.0509597941 0.0316268019 0.0217051448 0.0073103640 0.0148776468 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 16 ITall = 41+ 3 X is 1.0825156307 1.5084978633 108.8153002407 1.2310516874 120.1764071389 1.0812562506 108.6913830849 -52.6716966954 1.0805067616 113.5000895837 -174.3567243036 1.3528457397 115.1701598726 -115.5290721736 1.4625162201 129.9383156041 182.6672077365 1.5341483460 105.3877237275 127.2911365464 1.2348662832 118.1405830158 43.6665939170 1.0867849078 107.0058950472 -121.9875906002 0.9940527579 117.7041379238 -4.2056957076 1.5276242023 115.8388044856 -2.2742727591 1.0769135948 110.3819775727 -55.8181408983 1.0847220391 108.9926754960 -174.3131998807 1.0795022059 112.6647492521 63.5246889782 1.3425000057 119.0752061589 -137.4504308559 1.4554753561 122.8217112137 180.9244451768 1.0822776767 110.6239418118 120.2179605374 0.9899613502 119.4174941409 4.0946522390 1.0767133351 108.5491322122 0.5501949071 1.0827197159 110.5115893708 told is read 0.0002541982 -0.0009199846 -0.0030660712 -0.0008304722 0.0015676483 -0.0002934053 0.0017594897 -0.0028576118 -0.0004669854 0.0011375942 -0.0068768909 0.0033633500 0.0011610607 0.0149078958 -0.0055545062 -0.0081610473 0.0086256960 -0.0012094997 0.0387570147 -0.3479590277 -0.0020084487 0.0028306846 -0.0863004261 -0.0000978861 -0.0289195824 -0.3599472520 -0.0018750723 -0.0109949071 -0.1639996872 0.0021051169 0.0004746550 -0.3946112898 0.0037477304 -0.0052948160 0.1189707797 -0.0001953941 -0.0013137261 0.1297970295 -0.0044595956 0.0070615265 0.1191623659 0.0024200364 -0.0046134061 -0.1288156224 -0.0008448183 -0.0007466247 0.0655621674 0.0006058503 -0.0014134991 -0.0005485277 0.0003032335 0.0003073650 0.0544540063 -0.0000572294 -0.0000165697 0.0002146053 -0.0018072872 0.0027240175 Cartesian Rs * told = -0.637069505 energy= -492.626956 gradient is 0.0000005000 -0.0000007000 -0.0000009000 0.0000010000 -0.0000009000 -0.0000074000 0.0001418000 0.0000751000 0.0000591000 -0.0001322000 0.0002201000 0.0000345000 0.0001658000 -0.0004347000 -0.0000598000 -0.0002018000 -0.0002928000 -0.0000106000 -0.0013478000 -0.0012602000 0.0000052000 -0.0000696000 0.0000881000 0.0000514000 0.0000726000 -0.0000127000 0.0000111000 0.0001338000 0.0005925000 -0.0000147000 0.0001591000 -0.0007772000 0.0000321000 -0.0000524000 -0.0001361000 0.0000184000 -0.0000048000 0.0000471000 -0.0000522000 0.0000405000 -0.0000820000 0.0000419000 -0.0001335000 0.0008314000 0.0000486000 0.0001453000 -0.0007999000 -0.0000371000 0.0000360000 0.0000216000 -0.0000102000 -0.0000286000 0.0000235000 0.0000203000 -0.0000516000 -0.0000207000 0.0002816000 -0.0000515000 Diag of Hessian is 0.3781009000 0.3295132000 0.2555509000 0.8070132000 0.6585825000 0.3812110000 0.2583129000 0.2028982000 0.3803853000 0.2741230000 0.1929918000 0.5265151000 0.7123774000 0.1316114000 0.3862583000 0.6150737000 0.0551586000 0.3097308000 0.6028465000 0.3720849000 0.7915299000 0.7076587000 0.1774480000 0.3588690000 0.3216392000 0.2713560000 0.5329214000 0.3430679000 0.0574577000 0.3166154000 0.6090746000 0.3238703000 0.3925255000 0.2700813000 0.2043957000 0.3687703000 0.2743082000 0.2255005000 0.3844996000 0.2684456000 0.2040472000 0.5544713000 0.7344575000 0.1454095000 0.3868331000 0.4434598000 0.0561130000 0.3736784000 0.2973785000 0.2094440000 0.5491308000 0.3190649000 0.0423128000 0.3941882000 0.2937275000 0.2186034000 0.3728711000 0.2980870000 PES Cartesian grad norm 0.00252332843 projected Cart. grad norm 0.00223584484 ( point ) in bohr,radian 2.0456586510 2.8506486341 1.8991852657 2.3263511978 2.0974739878 2.0432787668 1.8970225034 -0.9192945299 2.0418624375 1.9809502645 -3.0430989121 2.5565086659 2.0100984898 -2.0163626912 2.7637558969 2.2678514318 3.1881442104 2.8991210352 1.8393627702 2.2216494413 2.3335597412 2.0619421539 0.7621258370 2.0537264178 1.8676051876 -2.1290851025 1.8784880015 2.0543247500 -0.0734032374 2.8867921869 2.0217685398 -0.0396935477 2.0350723344 1.9265289435 -0.9742103410 2.0498281598 1.9022810480 -3.0423392676 2.0399641018 1.9663708254 1.1087149790 2.5369580565 2.0782544050 -2.3989625767 2.7504505885 2.1436432536 3.1577272657 2.0452089830 1.9307520162 2.0981992314 1.8707563593 2.0842284572 0.0714651633 2.0346938983 1.8945397573 0.0096027127 2.0460443162 1.9287910961 ginv I,I is 1.9999997680 2.0000001136 0.8346608434 1.9999998232 0.7672697285 2.0000001600 0.8352004782 1.7233346358 2.0000000211 0.8628390107 1.0688066234 2.0000001205 0.6688472312 1.1040010637 1.9999998696 0.7495629782 0.8121003492 1.9999999392 0.5660276943 1.0942489583 2.0000001068 0.7446612182 1.3082645108 2.0000001540 0.8390740533 1.3746270605 2.0000000201 1.0664041754 2.0948438115 2.0000001091 0.6110857261 2.1295381146 2.0000000321 0.8414742385 1.4374956702 2.0000002040 0.8259770314 0.8509842918 1.9999998928 0.8514633416 1.4489181482 2.0000000290 0.6808455436 0.8015457498 1.9999998160 0.7304791632 0.6910881959 2.0000001186 0.8677491053 1.2437541662 1.9999999185 1.0891992662 2.3430222898 1.9999998316 0.8611590908 1.9357341152 1.0183470812 0.8666517109 gmat I,I is 0.5852231069 0.8639758092 1.8064126260 0.6185414627 1.8975453243 0.8251935196 2.7213195912 2.1784371837 0.8248892348 2.7556107403 1.7269123037 1.7099957326 19.5767909545 3.1020497117 2.4661540132 28.4016772255 14.4916002354 4.4059545437 72.6646673327 29.7798176000 0.9396595633 5.1144031722 3.9250520494 0.9559954079 3.8191353079 3.4836697439 0.9258477877 3.2520609663 2.5516647182 2.8684144997 28.6563542671 22.9881356924 0.9316148017 3.5838365924 3.0114372867 0.9001282926 3.6761064179 3.2802057396 0.8693050060 3.8232927801 3.2206356011 3.4693231145 41.4378809068 19.8906813757 3.4789948923 21.1295359024 17.9850667714 0.9166787599 3.7502080117 3.3813798159 0.9224536385 3.2756580662 2.4440715014 0.8713670500 3.9340360718 3.4790263643 5.7296491881 3.8302374444 ginv*gmat I,I is 0.9999999999 1.0000000000 1.0000000001 1.0000000000 1.0000000000 1.0000000000 0.9999999998 0.9999999997 1.0000000001 0.9999999997 0.9999999999 1.0000000002 0.9999999998 1.0000000000 1.0000000001 1.0000000002 1.0000000014 0.9999999999 1.0000000017 0.9999999980 1.0000000001 1.0000000002 1.0000000003 1.0000000001 1.0000000000 1.0000000001 1.0000000000 1.0000000000 0.9999999999 1.0000000001 1.0000000001 1.0000000010 0.9999999999 1.0000000001 1.0000000003 1.0000000000 1.0000000002 1.0000000000 1.0000000000 0.9999999997 1.0000000000 1.0000000005 1.0000000024 0.9999999998 0.9999999999 0.9999999985 1.0000000014 0.9999999999 1.0000000001 1.0000000000 1.0000000001 1.0000000001 0.9999999996 1.0000000000 0.9999999997 1.0000000000 1.0000000001 1.0000000002 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 -0.0000000002 0.0000000001 -0.0000000004 0.0000000003 -0.0000000003 -0.0000000016 0.0000000000 -0.0000000002 0.0000000022 1.0000000014 0.0000000000 -0.0000000050 0.0000000017 -0.0000000001 -0.0000000005 0.0000000000 0.0000000000 0.0000000001 0.0000000000 0.0000000000 0.0000000001 -0.0000000003 0.0000000004 0.0000000003 -0.0000000020 0.0000000002 0.0000000000 -0.0000000001 0.0000000001 0.0000000001 0.0000000002 -0.0000000002 0.0000000004 -0.0000000002 -0.0000000002 0.0000000027 0.0000000008 0.0000000001 -0.0000000015 -0.0000000007 -0.0000000001 0.0000000002 -0.0000000001 -0.0000000002 0.0000000001 0.0000000001 0.0000000001 -0.0000000002 0.0000000000 0.0000000001 0.0000000002 PES full grad-metric norm 0.000571794378 metric norm of rsel befor normalization 2.0457254 rgeq(I,I) is -0.1147730217 -0.1268414950 0.0200079074 -0.2556617704 -0.0792175021 -0.1250366498 0.1251106204 -0.0487358060 -0.1180344441 -0.0212297009 -0.0177823234 -0.1799316713 0.1733507550 0.0013363577 -0.0774075152 0.0100971703 -0.0238343184 -0.0676137575 -0.0000523535 -0.0846421388 -0.1689083964 -0.0260029593 -0.0271482398 -0.1189169264 -0.0045195771 0.0027486366 -0.1787235950 -0.0020958701 -0.0070673431 -0.0831988659 -0.0149633788 0.1208000143 -0.1159608044 0.0467573531 -0.0664890458 -0.1061920621 0.0029197593 -0.0812753917 -0.1115569299 -0.0470449374 -0.0031028820 -0.1055780414 0.0304226698 0.0044884699 -0.0952145950 -0.0025588504 -0.0238909418 -0.1235789408 -0.0445252542 0.0112916342 -0.1717489925 0.0043639582 0.0039326827 -0.1245100336 -0.0396227863 -0.1177129282 -0.1232233964 projected rgnorm 6.68117964E-06 tang is -0.0002500706 0.0009446344 0.0030474904 0.0008520638 -0.0016376821 0.0002947014 -0.0017631898 0.0028818569 0.0004657931 -0.0011107243 0.0068829814 -0.0034153883 -0.0011990325 -0.0148527818 0.0056689970 0.0086499347 -0.0080945546 0.0012122626 -0.0389195305 0.3458766973 0.0020524538 -0.0031059301 0.0886888586 0.0000624870 0.0287022894 0.3575819923 0.0018845312 0.0111409117 0.1632536695 -0.0021843537 -0.0001098050 0.3921746596 -0.0037351955 0.0053394008 -0.1195308299 0.0002042456 0.0010902053 -0.1302549320 0.0044174395 -0.0068206340 -0.1196898095 -0.0024923995 0.0048893940 0.1315011585 0.0008477379 0.0007209956 -0.0659166379 -0.0006127562 0.0014257180 0.0005344630 -0.0002932164 -0.0003186409 -0.0549008359 0.0000580743 -0.0000023647 -0.0002365335 0.0017963343 -0.0027283487 tang*gmat*told is -0.998833306 tcov is -0.0010244112 -0.0019210849 -0.0050154119 -0.0005609782 0.0000956983 -0.1572124895 0.4597180984 0.5412223156 0.0417439339 -0.2053337152 -0.0173148149 0.1717801649 0.5206188118 -0.6829205416 0.0918212626 -0.5845585534 -2.4846636386 0.2206072805 1.5132386820 -1.5994027500 0.0017898749 0.2247039180 -0.5394262707 -0.0353458430 0.1865592335 -0.2717114107 0.0383202460 0.1035939605 0.8346566356 -0.1207557674 -0.4286741887 -0.6236114091 0.0222442679 -0.2111904250 0.0662905842 -0.0294511403 -0.0236465436 0.1873884330 -0.0242470792 0.0625443753 -0.0229459094 0.2775090430 -0.8025629293 -0.7941383371 0.0835796265 0.6607924461 0.4921283741 0.0917511480 -0.1439152305 -0.0878596614 0.0293116838 0.0284975637 -0.1187564031 -0.0740023915 0.1561883611 -0.0456262104 -0.0019004470 0.1052613446 Convergence (no ERROR) - go to next Pred, LA= 16 Energy at pes(x*) = -4.92626956E+02 ch2 1.08251563 cc3 1.50849786 cch3 108.8153 oc4 1.23105169 occ4 120.176407 hc5 1.08125625 hcc5 108.691383 dih5 -52.6716967 hc6 1.08050676 hcc6 113.50009 dih6 -174.356724 nc7 1.35284574 ncc7 115.17016 dih7 -115.529072 cn8 1.46251622 cnc8 129.938316 dih8 182.667208 cc9 1.53414835 ccn9 105.387724 dih9 127.291137 oc10 1.23486628 occ10 118.140583 dih10 43.6665939 hc11 1.08678491 hcn11 107.005895 dih11 -121.987591 hn12 0.994052758 hnc12 117.704138 dih12 -4.20569571 cc13 1.5276242 ccn13 115.838804 dih13 -2.27427276 hc14 1.07691359 hcc14 110.381978 dih14 -55.8181409 hc15 1.08472204 hcc15 108.992675 dih15 -174.3132 hc16 1.07950221 hcc16 112.664749 dih16 63.524689 nc17 1.34250001 ncc17 119.075206 dih17 -137.450431 cn18 1.45547536 cnc18 122.821711 dih18 180.924445 hc19 1.08227768 hcn19 110.623942 dih19 120.217961 hn20 0.98996135 hnc20 119.417494 dih20 4.09465224 hc21 1.07671334 hcn21 108.549132 dih21 0.550194907 hc22 1.08271972 hcn22 110.511589 new step of NewtonTrajectory: Predictor energy before predictor -492.626956 in a.u. absolute in kcal to global Min: 6.40660972 guess point of predictor ch2 1.0825138242 cc3 1.5081878193 cch3 108.8105360964 oc4 1.2314340245 occ4 120.2003108666 hc5 1.0812426698 hcc5 108.7064102498 dih5 -52.6785653641 hc6 1.0805138622 hcc6 113.4915648211 dih6 -174.3756223953 nc7 1.3525305861 ncc7 115.2886421710 dih7 -115.5552813000 cn8 1.4629335910 cnc8 129.7114512717 dih8 182.1241542282 cc9 1.5337485408 ccn9 105.9623837458 dih9 123.8805055993 oc10 1.2347794127 occ10 118.1777659166 dih10 48.9845005403 hc11 1.0862398068 hcn11 106.8846029986 dih11 -125.2370226271 hn12 0.9938833047 hnc12 117.7055095373 dih12 -4.2063342721 cc13 1.5280751478 ccn13 115.6448156709 dih13 -5.6340872454 hc14 1.0773480716 hcc14 110.3280236161 dih14 -55.8992273641 hc15 1.0846024844 hcc15 109.0183825541 dih15 -174.4041635466 hc16 1.0794315831 hcc16 112.6110035619 dih16 63.5292545871 nc17 1.3424547515 ncc17 118.9664517349 dih17 -132.1954382979 cn18 1.4552498766 cnc18 122.8188606051 dih18 180.9488239506 hc19 1.0823126488 hcn19 110.6193794750 dih19 120.2456075535 hn20 0.9904460197 hnc20 119.3525646475 dih20 3.9390601229 hc21 1.0767502593 hcn21 108.5749708532 dih21 0.5768976111 hc22 1.0827421912 hcn22 110.5261389748 Node 17 ITall 45 30 17 0.000100000012 45 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 17 svd of hessian smallest SVD of hessian is 0.000300688755 Product of SVD of hessian is 1.18071508E-36 vector of singular values of hessian 1.3129729481 1.2036223411 0.8949472810 0.8317068518 0.7902336632 0.7017642317 0.5985367727 0.5564197191 0.5441315185 0.5324658052 0.5193005665 0.4985896491 0.4943547965 0.4818642320 0.4662757568 0.4316337562 0.4135932072 0.4065328633 0.4081964799 0.4017930868 0.3939004943 0.3940216231 0.3838180487 0.3796811667 0.3812136327 0.3761008344 0.3668748006 0.3627034343 0.3567028188 0.3529073687 0.3520221777 0.3428506523 0.3284736495 0.3084341783 0.2838808744 0.2814131018 0.2407214016 0.2762026822 0.2617607420 0.2665630773 0.2642401690 0.2140479639 0.2087468576 0.2079106179 0.1848087037 0.1814327332 0.1391127498 0.1450833683 0.1443876817 0.0985996666 0.0780861855 0.0830637545 0.0585449827 0.0254059920 0.0305007384 0.0193044506 0.0003006888 0.0055107870 0.0030713742 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00755033775 Product of SVD of ginv(i,i) is 1.7378279E-14 vector of singular values 2.6551609685 2.1668041708 1.6617859102 0.7924833510 0.3257600105 7.7267198083 5.2731998818 4.5518322993 4.1581262276 3.8160992534 3.6968218820 3.4035747036 3.1845734704 3.0826907931 2.9113330114 2.8067787238 2.6902143103 2.7266233989 2.3312662078 2.0988275324 1.9379320271 1.7401466598 1.4827134857 1.4506381001 1.1370631580 0.9476390199 0.9066485339 0.8620296052 0.7070131714 0.6585891312 0.6336689435 0.5682339576 0.5033098126 0.4795064869 0.4223627594 0.4259015269 0.4085230347 0.3176495021 0.2962342315 0.2718308009 0.2564084799 0.2511462412 0.2498866168 0.2353033040 0.1991301883 0.2018479022 0.1713925943 0.1515712095 0.1343177172 0.1303713641 0.1011208766 0.0834226316 0.0676039335 0.0502295773 0.0313826096 0.0207634513 0.0075503378 0.0145687815 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 17 ITall = 45+ 0 X is 1.0825138242 1.5081878193 108.8105360964 1.2314340245 120.2003108666 1.0812426698 108.7064102498 -52.6785653641 1.0805138622 113.4915648211 -174.3756223953 1.3525305861 115.2886421710 -115.5552813000 1.4629335910 129.7114512717 182.1241542282 1.5337485408 105.9623837458 123.8805055993 1.2347794127 118.1777659166 48.9845005403 1.0862398068 106.8846029986 -125.2370226271 0.9938833047 117.7055095373 -4.2063342721 1.5280751478 115.6448156709 -5.6340872454 1.0773480716 110.3280236161 -55.8992273641 1.0846024844 109.0183825541 -174.4041635466 1.0794315831 112.6110035619 63.5292545871 1.3424547515 118.9664517349 -132.1954382979 1.4552498766 122.8188606051 180.9488239506 1.0823126488 110.6193794750 120.2456075535 0.9904460197 119.3525646475 3.9390601229 1.0767502593 108.5749708532 0.5768976111 1.0827421912 110.5261389748 IFLAG is 0 told is read 0.0002500706 -0.0009446344 -0.0030474904 -0.0008520638 0.0016376821 -0.0002947014 0.0017631898 -0.0028818569 -0.0004657931 0.0011107243 -0.0068829814 0.0034153883 0.0011990325 0.0148527818 -0.0056689970 -0.0086499347 0.0080945546 -0.0012122626 0.0389195305 -0.3458766973 -0.0020524538 0.0031059301 -0.0886888586 -0.0000624870 -0.0287022894 -0.3575819923 -0.0018845312 -0.0111409117 -0.1632536695 0.0021843537 0.0001098050 -0.3921746596 0.0037351955 -0.0053394008 0.1195308299 -0.0002042456 -0.0010902053 0.1302549320 -0.0044174395 0.0068206340 0.1196898095 0.0024923995 -0.0048893940 -0.1315011585 -0.0008477379 -0.0007209956 0.0659166379 0.0006127562 -0.0014257180 -0.0005344630 0.0002932164 0.0003186409 0.0549008359 -0.0000580743 0.0000023647 0.0002365335 -0.0017963343 0.0027283487 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.633089571 energy= -492.626723 gradient is 0.0000076000 -0.0000541000 -0.0000140000 0.0008434000 0.0011975000 0.0000097000 0.0001620000 0.0000980000 0.0000276000 -0.0002157000 0.0002104000 -0.0009791000 0.0016265000 -0.0000847000 -0.0002665000 -0.0027919000 0.0001743000 0.0002487000 0.0039687000 -0.0032645000 0.0001909000 0.0014926000 0.0020259000 0.0003317000 0.0004362000 0.0003959000 -0.0000203000 -0.0000503000 0.0004737000 -0.0001205000 -0.0003361000 0.0025430000 0.0000731000 -0.0006350000 -0.0006099000 -0.0000447000 0.0007927000 -0.0002958000 0.0003475000 -0.0008047000 0.0010169000 -0.0003278000 -0.0017271000 -0.0001279000 0.0000573000 -0.0000217000 -0.0004660000 -0.0000442000 0.0000794000 0.0000437000 0.0005853000 -0.0004913000 0.0001121000 0.0000297000 0.0000870000 -0.0000039000 0.0002659000 -0.0001062000 Diag of Hessian is 0.3781344000 0.3298500000 0.2556032000 0.8048855000 0.6631088000 0.3812707000 0.2583963000 0.2028747000 0.3803411000 0.2740274000 0.1928567000 0.5279787000 0.7152540000 0.1327015000 0.3855892000 0.6231798000 0.0536951000 0.3086647000 0.5573452000 0.3875472000 0.7928429000 0.6892043000 0.1752248000 0.3604342000 0.3232651000 0.2721698000 0.5336754000 0.3403371000 0.0554081000 0.3161887000 0.6168687000 0.3402717000 0.3911370000 0.2689054000 0.2044752000 0.3692884000 0.2742932000 0.2253182000 0.3846943000 0.2700449000 0.2068260000 0.5545130000 0.7419058000 0.1459615000 0.3871910000 0.4427917000 0.0562422000 0.3735721000 0.2973811000 0.2094531000 0.5474921000 0.3206694000 0.0433565000 0.3940819000 0.2936030000 0.2185580000 0.3727858000 0.2980388000 PES Cartesian grad norm 0.00782468004 projected Cart. grad norm 0.00782420842 ( point ) in bohr,radian 2.0456552372 2.8500627357 1.8991021157 2.3270737105 2.0978911865 2.0432531028 1.8972847769 -0.9194144108 2.0418758557 1.9808014794 -3.0434287460 2.5559131118 2.0121663960 -2.0168201268 2.7645446139 2.2638919022 3.1786661387 2.8983655127 1.8493924796 2.1621227017 2.3333955797 2.0625911179 0.8549408169 2.0526963259 1.8654882420 -2.1857983902 1.8781677813 2.0543486892 -0.0734143825 2.8876443506 2.0183827963 -0.0983333728 2.0358933768 1.9255872693 -0.9756255668 2.0496022341 1.9027297208 -3.0439268831 2.0398306440 1.9654327861 1.1087946639 2.5368725385 2.0763562822 -2.3072456544 2.7500244939 2.1435935011 3.1581527555 2.0452750707 1.9306723884 2.0986817629 1.8716722522 2.0830952238 0.0687495686 2.0347636749 1.8949907266 0.0100687628 2.0460867884 1.9290450346 ginv I,I is 2.0000000724 2.0000000953 0.8347595770 2.0000001752 0.7672344911 2.0000001884 0.8354229535 1.7243210344 1.9999999639 0.8629143155 1.0686798083 2.0000001061 0.6696558252 1.1056458704 1.9999998550 0.7486860583 0.8061216975 1.9999998179 0.5684111389 1.1084995603 2.0000001079 0.7450523724 1.2997416928 2.0000000471 0.8387093790 1.3406926662 2.0000001352 1.0668268330 2.1001144778 2.0000000639 0.6099672264 2.1054912154 1.9999999317 0.8405599571 1.4299758760 2.0000000637 0.8260633341 0.8499392357 1.9999998567 0.8510606397 1.4425879586 2.0000000829 0.6805780309 0.8209787785 2.0000000448 0.7305993046 0.6909248751 1.9999997659 0.8677888897 1.2434813893 1.9999999544 1.0881507376 2.3342133010 1.9999998654 0.8613744280 1.9366249221 1.0078027299 0.8666749048 gmat I,I is 0.5852261969 0.8639436519 1.8062312340 0.6186228943 1.8974730892 0.8270378297 2.7243856594 2.1810539418 0.8217096918 2.7486171113 1.7406033921 1.6551696757 18.9935814510 3.0991201199 2.4443356544 27.2675428857 14.8711628821 4.4648604027 72.8483725621 30.0031902720 0.9401790838 5.1153776864 3.9232442691 0.9580020402 3.8158789890 3.4872805330 0.9263811086 3.2433815023 2.5470639045 2.8591120887 28.5994042114 23.4543294226 0.9328653114 3.5858570070 3.0200150543 0.9005546223 3.6686132685 3.2990116413 0.8712761904 3.8244128236 3.2206324353 3.4478757543 40.6041515306 20.3767975524 3.5919924364 20.4509416574 18.6632486719 0.9167618176 3.7652071597 3.4041104086 0.9225294366 3.2852543694 2.4590338052 0.8700040273 3.9378617907 3.5110717855 6.2754315562 3.9276881896 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.9999999999 0.9999999999 0.9999999998 1.0000000002 1.0000000000 1.0000000000 1.0000000000 0.9999999999 0.9999999995 1.0000000001 1.0000000001 0.9999999997 1.0000000001 0.9999999995 1.0000000023 0.9999999994 1.0000000001 1.0000000001 1.0000000002 0.9999999999 1.0000000000 1.0000000001 1.0000000001 0.9999999998 1.0000000001 1.0000000000 1.0000000013 1.0000000000 1.0000000001 0.9999999998 1.0000000000 1.0000000002 0.9999999999 0.9999999998 0.9999999999 0.9999999999 1.0000000000 1.0000000000 0.9999999981 1.0000000012 0.9999999998 0.9999999992 1.0000000004 1.0000000000 1.0000000000 1.0000000001 1.0000000001 1.0000000000 1.0000000003 1.0000000000 1.0000000000 0.9999999998 1.0000000002 1.0000000004 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 -0.0000000001 -0.0000000004 0.0000000000 0.0000000000 0.0000000005 1.0000000001 0.0000000002 -0.0000000002 0.0000000001 -0.0000000001 0.0000000003 -0.0000000002 0.0000000000 0.0000000001 0.0000000000 0.0000000001 -0.0000000001 -0.0000000002 0.0000000002 -0.0000000005 0.0000000005 0.0000000001 0.0000000004 0.0000000003 0.0000000001 0.0000000001 0.0000000001 0.0000000000 0.0000000000 -0.0000000002 0.0000000000 0.0000000009 -0.0000000013 0.0000000000 -0.0000000005 -0.0000000002 0.0000000001 0.0000000002 -0.0000000003 0.0000000000 0.0000000001 -0.0000000003 0.0000000000 0.0000000000 -0.0000000003 -0.0000000001 0.0000000000 PES full grad-metric norm 0.00414293363 metric norm of rsel befor normalization 2.06723937 rgeq(I,I) is -0.1147366704 -0.1269654824 0.0200922373 -0.2550578897 -0.0812347166 -0.1250710603 0.1252126703 -0.0486301051 -0.1180115179 -0.0212851841 -0.0177540546 -0.1809957780 0.1746430878 0.0013035561 -0.0782481831 0.0082946144 -0.0235631895 -0.0711003402 0.0001941443 -0.0896066141 -0.1692741810 -0.0310684306 -0.0248159024 -0.1190463884 -0.0041243156 0.0017766717 -0.1774119733 -0.0020104255 -0.0066224626 -0.0830177304 -0.0144087942 0.1258868438 -0.1153463720 0.0461718933 -0.0675867136 -0.1064751631 0.0027554613 -0.0816909367 -0.1114579547 -0.0476854187 -0.0031271855 -0.1055966744 0.0340787882 0.0039105108 -0.0951859741 -0.0021117964 -0.0238839476 -0.1235519709 -0.0445409537 0.0111283213 -0.1711462574 0.0038395565 0.0038421724 -0.1245122088 -0.0396189408 -0.1172403056 -0.1269649840 rgrad is -0.0009731734 -0.0000751592 0.0013490147 0.0006865202 -0.0005484950 0.0007597273 0.0001731563 0.0005893894 -0.0008505101 0.0002232468 -0.0030830770 0.0008152771 0.0002565777 -0.0005428967 0.0011249307 -0.0001034401 0.0003355152 0.0006027898 0.0002116452 0.0007395700 -0.0008584926 0.0026472134 -0.0006139539 0.0016284930 0.0008175202 0.0010486182 0.0004976592 0.0006666020 0.0016998058 -0.0008308960 0.0013479596 0.0002554688 -0.0006043792 -0.0008925274 0.0000505827 0.0002693662 -0.0003569277 0.0000553178 0.0001331653 -0.0004402730 -0.0010794912 0.0009932069 0.0002619745 0.0000933293 0.0001708453 0.0003836654 -0.0000684670 0.0000051153 0.0009374298 0.0008425786 -0.0001222365 0.0015966242 -0.0001009255 0.0000012574 0.0008145452 0.0002142175 0.0000825756 projected rgnorm 0.00676099326 tang is -0.0002881436 0.0011984300 0.0033223668 0.0006232302 -0.0021890501 0.0003426246 -0.0024661907 0.0028975376 0.0004267537 -0.0007503520 0.0073882569 -0.0025244307 -0.0019058083 -0.0171669524 0.0057250939 0.0123237793 0.0023017790 0.0007323870 -0.0405459929 0.3384995866 0.0018334137 -0.0021943441 0.0705046936 0.0003822548 0.0285267809 0.3492781247 0.0019711057 0.0080993773 0.1538956326 -0.0018358575 0.0030985207 0.3846173377 -0.0042878413 0.0071202187 -0.1211722997 0.0003611721 -0.0007831986 -0.1311816314 0.0042422277 -0.0052977217 -0.1200099362 -0.0020130495 0.0038408712 0.1108107461 0.0008402630 0.0009901559 -0.0628177592 -0.0005793916 0.0013345156 0.0003716218 -0.0002561808 -0.0004270638 -0.0554347400 0.0000562995 -0.0000702989 -0.0002140582 0.0019302914 -0.0024251454 tang*gmat*told is -0.999202548 tcov is -0.0010986319 -0.0019024992 -0.0052469046 -0.0003067025 0.0008881671 -0.1523858882 0.4489992723 0.5636553475 0.0323778677 -0.1825397703 -0.0173276724 0.2049884368 0.6958498099 -0.7069621217 0.0958611286 -0.8154663001 -2.5260521743 0.2288556576 1.6565476773 -1.7188743892 0.0042651741 0.2268809925 -0.4172308144 -0.0252210973 0.1621604780 -0.2633284722 0.0484684314 0.1046840023 0.8648155795 -0.1571666171 -0.3899564034 -0.6018039308 0.0188531587 -0.2277237219 0.0815384739 -0.0275662782 -0.0356180857 0.2100168706 -0.0310950339 0.0370354639 0.0038172491 0.3102175711 -0.9625698089 -0.4985843157 0.0932098202 0.7890168255 0.5559941283 0.0914693043 -0.1538561611 -0.0336083254 0.0283992113 0.0210253219 -0.0550716641 -0.0736795418 0.1562732692 0.0146752528 0.0317777944 0.1120566560 delta von pred-step 0.526109841 step-norm of corrector 0.795534518 dstep is 0.0001537082 -0.0002096034 -0.0018628843 -0.0011095409 0.0010391083 -0.0001668773 0.0011041767 -0.0017074187 -0.0002688634 0.0006094164 -0.0041614484 0.0021862654 -0.0007772487 0.0107742795 -0.0045914536 -0.0039237879 0.0121437548 0.0000267397 0.0149094591 -0.1601255073 -0.0010493923 0.0003106221 -0.1456333442 0.0009336259 -0.0162454261 -0.1700963704 -0.0009463100 -0.0050001754 -0.0991040521 0.0002229136 0.0018816242 -0.1908416362 0.0018018137 -0.0033902458 0.0813327873 0.0001115603 -0.0001802240 0.0882456931 -0.0024828823 0.0043180362 0.0793616931 0.0013381889 -0.0003700082 -0.1704203173 -0.0000826822 -0.0005208208 0.0389719102 0.0002769789 -0.0006987281 -0.0007941735 -0.0007504705 0.0011867563 0.0396768498 -0.0000987827 -0.0004557924 -0.0004282757 -0.0011369113 0.0011722954 dNewtonStep norm whould be: 0.684597822 +++++++++++++++++++++++++++++++++++++++ Step LA = 17 svd of hessian smallest SVD of hessian is 0.000396259612 Product of SVD of hessian is 6.01658119E-37 vector of singular values of hessian 1.2474319939 1.1851875719 0.8816222892 0.8331527270 0.7945365720 0.6915769546 0.6003039837 0.5498456018 0.5442674235 0.5324860825 0.5186635764 0.5001241000 0.4944810454 0.4793606450 0.4657043929 0.4328101392 0.4135714519 0.4089984422 0.4064235136 0.4014748242 0.3937375376 0.3943179540 0.3845376169 0.3796134983 0.3811386490 0.3763054567 0.3667628985 0.3620944060 0.3450839447 0.3523743755 0.3530778876 0.3573907808 0.3284661299 0.3071954810 0.2854409209 0.2774383010 0.2765114896 0.2666775474 0.2607858748 0.2630424195 0.2404641415 0.2129932613 0.2072479876 0.2065596779 0.1846484722 0.1813128830 0.1388492217 0.1466927344 0.1430600121 0.0980503757 0.0829698251 0.0721570552 0.0573569174 0.0254146581 0.0289633889 0.0166476819 0.0003962596 0.0032912123 0.0043555473 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00757196536 Product of SVD of ginv(i,i) is 2.06993961E-14 vector of singular values 2.6551933590 2.1666560802 1.6619655611 0.7924591826 0.3258224113 7.5924752346 5.2858248919 4.6526323699 4.1371153754 3.8159065285 3.6767282080 3.4009276928 3.1932214245 3.0869393048 2.9163529991 2.8176916572 2.6781715458 2.7200056118 2.3232700845 2.1060107792 1.9564753411 1.7380812760 1.4814466906 1.4374487152 1.1316459634 0.9576070001 0.9153934894 0.8536545605 0.7073724306 0.6621466147 0.6341920300 0.5699201635 0.5041999566 0.4828447490 0.4260319075 0.4199977003 0.4056278047 0.3194379625 0.2953202480 0.2740586595 0.2565321290 0.2514379312 0.2497477851 0.2356851818 0.1972905255 0.2021112214 0.1743022726 0.1547735609 0.1312169673 0.1422682568 0.1004540912 0.0843256465 0.0668429458 0.0514190138 0.0306740291 0.0075719654 0.0200093265 0.0161051820 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 17 ITall = 45+ 1 X is 1.0825951631 1.5080769020 108.7038006860 1.2308468809 120.2598473880 1.0811543622 108.7696749149 -52.7763932480 1.0803715859 113.5264818105 -174.6140558269 1.3536875076 115.2441091032 -114.9379605563 1.4605038991 129.4866347871 182.8199401260 1.5337626908 106.8166328269 114.7059898394 1.2342240984 118.1955632510 40.6403245625 1.0867338602 105.9538086483 -134.9828267622 0.9933825392 117.4190205878 -9.8845781911 1.5281931085 115.7526247964 -16.5685075527 1.0783015501 110.1337768381 -51.2392019161 1.0846615195 109.0080564816 -169.3480577724 1.0781176987 112.8584088119 68.0763446576 1.3431628904 118.9452518283 -141.9598032208 1.4552061231 122.7890197696 183.1817499238 1.0824592197 110.5793453062 120.2001047628 0.9900488880 119.4205607751 6.2123761615 1.0766979858 108.5488558743 0.5523592191 1.0821405638 110.5933065508 told is read 0.0002881436 -0.0011984300 -0.0033223668 -0.0006232302 0.0021890501 -0.0003426246 0.0024661907 -0.0028975376 -0.0004267537 0.0007503520 -0.0073882569 0.0025244307 0.0019058083 0.0171669524 -0.0057250939 -0.0123237793 -0.0023017790 -0.0007323870 0.0405459929 -0.3384995866 -0.0018334137 0.0021943441 -0.0705046936 -0.0003822548 -0.0285267809 -0.3492781247 -0.0019711057 -0.0080993773 -0.1538956326 0.0018358575 -0.0030985207 -0.3846173377 0.0042878413 -0.0071202187 0.1211722997 -0.0003611721 0.0007831986 0.1311816314 -0.0042422277 0.0052977217 0.1200099362 0.0020130495 -0.0038408712 -0.1108107461 -0.0008402630 -0.0009901559 0.0628177592 0.0005793916 -0.0013345156 -0.0003716218 0.0002561808 0.0004270638 0.0554347400 -0.0000562995 0.0000702989 0.0002140582 -0.0019302914 0.0024251454 Cartesian Rs * told = -0.619669491 energy= -492.626897 gradient is 0.0000171000 0.0000101000 -0.0000363000 0.0001918000 -0.0013771000 0.0000027000 -0.0000500000 -0.0000228000 -0.0000279000 0.0000989000 -0.0001008000 0.0000617000 -0.0013533000 0.0002174000 0.0004429000 0.0038422000 0.0003539000 0.0000803000 0.0000580000 0.0012274000 0.0000383000 -0.0004241000 -0.0000668000 0.0000111000 -0.0000091000 0.0000578000 -0.0000475000 0.0013214000 -0.0006602000 -0.0000211000 0.0017300000 -0.0003594000 -0.0000992000 0.0002682000 0.0000756000 0.0000460000 -0.0003547000 0.0002252000 -0.0001902000 0.0002026000 0.0000225000 -0.0001591000 0.0008501000 -0.0002256000 -0.0000248000 -0.0001692000 0.0003653000 0.0000101000 -0.0000077000 -0.0000169000 -0.0000516000 0.0000299000 0.0001117000 -0.0000007000 0.0000249000 0.0000088000 -0.0001274000 -0.0000105000 Diag of Hessian is 0.3779194000 0.3299862000 0.2555225000 0.8088058000 0.6520362000 0.3814734000 0.2586037000 0.2027074000 0.3806911000 0.2736930000 0.1924963000 0.5238153000 0.7041869000 0.1325926000 0.3877632000 0.5849955000 0.0546509000 0.3079289000 0.5829545000 0.3456196000 0.7949899000 0.7033103000 0.1749809000 0.3591500000 0.3257754000 0.2746832000 0.5356040000 0.3429792000 0.0530569000 0.3171857000 0.5977644000 0.3135600000 0.3884869000 0.2667968000 0.2045488000 0.3688417000 0.2752548000 0.2246880000 0.3884607000 0.2706502000 0.2033059000 0.5532268000 0.7244340000 0.1441354000 0.3873837000 0.4434884000 0.0552136000 0.3731562000 0.2977435000 0.2096879000 0.5487269000 0.3185378000 0.0416219000 0.3942046000 0.2936670000 0.2185844000 0.3741442000 0.2971341000 PES Cartesian grad norm 0.0052226798 projected Cart. grad norm 0.00519815302 ( point ) in bohr,radian 2.0458089455 2.8498531323 1.8972392314 2.3259641695 2.0989302949 2.0430862256 1.8983889536 -0.9211218295 2.0416069924 1.9814108958 -3.0475901944 2.5580993772 2.0113891474 -2.0060458472 2.7599531603 2.2599681144 3.1908098935 2.8983922523 1.8643019387 2.0019971945 2.3323461875 2.0629017400 0.7093074727 2.0536299518 1.8492428159 -2.3558947606 1.8772214714 2.0493485137 -0.1725184346 2.8878672641 2.0202644205 -0.2891750089 2.0376951905 1.9221970235 -0.8942927795 2.0497137943 1.9025494968 -2.9556811900 2.0373477616 1.9697508223 1.1881563570 2.5382107274 2.0759862740 -2.4776659717 2.7499418117 2.1430726803 3.1971246657 2.0455520496 1.9299736603 2.0978875894 1.8709217818 2.0842819801 0.1084264184 2.0346648923 1.8945349343 0.0096404870 2.0449498771 1.9302173300 ginv I,I is 2.0000000926 1.9999999525 0.8341188158 2.0000001712 0.7679775620 2.0000002285 0.8359137775 1.7282344339 2.0000001433 0.8632971117 1.0700795723 2.0000000979 0.6688844899 1.1063588338 2.0000000285 0.7483238682 0.8030357750 1.9999999100 0.5729678440 1.1655685319 1.9999998014 0.7455211474 1.3507152328 2.0000000660 0.8337744304 1.2577812139 1.9999998999 1.0649616441 2.0781480698 1.9999997746 0.6113991002 2.0746931835 2.0000001561 0.8384752807 1.4516007735 2.0000000722 0.8259023480 0.8558875495 2.0000000563 0.8536986948 1.4261734021 2.0000001555 0.6800873986 0.7868622993 2.0000001166 0.7300849480 0.6913896586 2.0000001207 0.8674297204 1.2420248707 2.0000000310 1.0886907864 2.3346881990 1.9999999809 0.8612917336 1.9339263458 1.0332879384 0.8677841556 gmat I,I is 0.5850246144 0.8639326098 1.8080528235 0.6187192524 1.8951802415 0.8278042850 2.7275920324 2.1717099495 0.8177268410 2.7429600167 1.7327947276 1.6086344085 18.6087218660 3.1049297296 2.4559144128 26.3944147810 15.1992448095 4.4001703842 71.5615442056 28.3000339940 0.9395743145 5.1012344732 3.8961428220 0.9554530848 3.8379001233 3.5188660250 0.9258572282 3.2307723948 2.5636109372 2.8817722875 29.5325000536 22.1973787803 0.9309998245 3.6055453760 3.0381022375 0.9008473608 3.6695017895 3.2771524694 0.8694378728 3.8083840338 3.1946622287 3.4908045803 41.4434851424 19.9424712194 3.4888865704 21.2380542169 17.6435327983 0.9125492607 3.7478019820 3.3478783434 0.9213328005 3.2746457143 2.4331567203 0.8692455201 3.9276382953 3.4322341656 5.3621085269 3.8432757621 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 0.9999999999 0.9999999999 1.0000000000 0.9999999999 0.9999999999 1.0000000001 1.0000000001 1.0000000000 0.9999999998 1.0000000012 1.0000000002 1.0000000002 0.9999999997 1.0000000003 1.0000000002 0.9999999992 1.0000000004 1.0000000000 1.0000000003 0.9999999998 1.0000000000 0.9999999998 0.9999999998 0.9999999999 1.0000000002 0.9999999998 1.0000000000 1.0000000028 0.9999999988 1.0000000001 1.0000000001 1.0000000000 1.0000000001 1.0000000001 0.9999999998 1.0000000000 1.0000000002 0.9999999999 0.9999999999 1.0000000009 1.0000000010 0.9999999997 1.0000000007 1.0000000004 1.0000000001 1.0000000000 0.9999999999 1.0000000000 0.9999999999 0.9999999999 1.0000000000 0.9999999998 0.9999999996 1.0000000000 1.0000000002 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000003 0.0000000001 -0.0000000001 0.0000000001 -0.0000000001 -0.0000000007 0.0000000002 0.0000000001 0.0000000012 1.0000000003 -0.0000000005 0.0000000004 -0.0000000004 0.0000000000 0.0000000000 -0.0000000002 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 0.0000000019 0.0000000007 0.0000000000 0.0000000001 0.0000000000 0.0000000001 -0.0000000002 -0.0000000001 0.0000000000 0.0000000000 0.0000000004 -0.0000000003 -0.0000000008 0.0000000003 -0.0000000002 -0.0000000001 0.0000000005 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 -0.0000000001 0.0000000002 -0.0000000001 -0.0000000001 0.0000000000 -0.0000000003 -0.0000000001 PES full grad-metric norm 0.00224609223 metric norm of rsel befor normalization 2.06983634 rgeq(I,I) is -0.1140185812 -0.1270313668 0.0203750427 -0.2570846358 -0.0834218899 -0.1248434317 0.1252565000 -0.0483681977 -0.1182721688 -0.0221145534 -0.0182854606 -0.1790205365 0.1763277515 -0.0006229634 -0.0803052774 0.0142627474 -0.0258264884 -0.0675126615 0.0004450005 -0.0820136588 -0.1699153504 -0.0231430164 -0.0286173035 -0.1177168686 -0.0041221856 -0.0001793406 -0.1768846619 -0.0062111987 -0.0140463507 -0.0829386692 -0.0161535375 0.1131723846 -0.1145637873 0.0434185851 -0.0683022772 -0.1064132845 0.0068448466 -0.0817290303 -0.1129248251 -0.0497705967 -0.0030614570 -0.1054155317 0.0251702215 0.0078229713 -0.0952574458 0.0011574196 -0.0236993597 -0.1234880876 -0.0446001220 0.0111618009 -0.1715833675 0.0023530130 0.0040054601 -0.1245796160 -0.0396955365 -0.1170538039 -0.1254346983 projected rgnorm 0.00273054837 tang is -0.0001532224 0.0016725327 0.0014029932 0.0014534322 -0.0043243247 0.0002806642 -0.0017356802 0.0033577834 0.0002724202 0.0004162493 0.0057612168 -0.0043451347 -0.0028153853 -0.0130537318 0.0081498568 0.0255033525 -0.0120865118 0.0007287731 -0.0397323424 0.3007088176 0.0030157033 -0.0094266928 0.1288858805 -0.0004300214 0.0203691845 0.3027509541 0.0022825771 0.0116672717 0.1203606755 -0.0038588643 0.0130341450 0.3326430439 -0.0032833121 0.0083737990 -0.1145633116 0.0004705168 -0.0070397170 -0.1220180548 0.0025452862 0.0012192186 -0.1131035709 -0.0038302170 0.0110771177 0.1727900381 0.0009343038 -0.0001037666 -0.0625221468 -0.0006499613 0.0012197922 0.0000125845 0.0000845799 -0.0003444851 -0.0599250774 0.0000467518 -0.0004523337 -0.0005422726 0.0011506723 -0.0023027167 tang*gmat*told is -0.901224205 tcov is -0.0004636068 -0.0000049817 -0.0007837391 0.0001752689 0.0056167291 -0.1641030547 0.4074257682 0.4792451320 0.0441005891 -0.1738854208 -0.0752437241 0.0609668785 0.1967255860 -0.5051796707 0.0604214833 -0.0861693084 -2.4307686896 0.1923267024 1.8523012059 -1.5652573206 -0.0045193765 0.3021396189 -0.8358318805 -0.0546809735 0.2375086716 -0.2799446733 0.0410281794 0.1646809214 0.7456498279 -0.0994246389 -0.9604484453 -0.0366600847 0.0101963206 -0.1971405830 0.1365671296 -0.0544767725 0.0694160660 0.0882319492 0.0192548258 -0.0236251579 -0.0639343868 0.2200890788 -0.7599802299 -1.8643310681 0.0390112596 0.4719040928 0.5114515241 0.1177984356 -0.1349857169 -0.2348817047 0.0388727636 0.0425675227 -0.3119963357 -0.0945632168 0.1858673336 -0.1980825970 -0.1365538914 0.0655341981 delta von pred-step 0.136186867 step-norm of corrector 0.204945166 dstep is -0.0000411268 -0.0002106114 0.0003990636 -0.0004823491 0.0009024347 -0.0000201616 -0.0000625813 -0.0005462013 -0.0000026564 -0.0002698577 -0.0002525130 0.0012896114 0.0002283677 -0.0001884807 -0.0015740455 -0.0054814070 0.0026024766 -0.0000097202 0.0044184753 -0.0127543118 -0.0007227596 0.0041720216 -0.0329758547 0.0003185683 0.0006046859 -0.0101714653 -0.0002995867 -0.0036659808 -0.0044714665 0.0013096616 -0.0039158231 -0.0112839165 -0.0000105168 -0.0008762497 0.0088331158 -0.0001538474 0.0023419097 0.0086339565 0.0000959989 -0.0017654379 0.0087275600 0.0012054336 -0.0041047299 -0.0398416887 -0.0001449478 0.0003072833 0.0086515710 0.0001232460 -0.0001732597 0.0000887893 -0.0000983754 0.0002376503 0.0063538292 -0.0000103195 0.0001803983 0.0002141129 -0.0000324010 0.0004312200 dNewtonStep norm whould be: 0.244581119 +++++++++++++++++++++++++++++++++++++++ Step LA = 17 svd of hessian smallest SVD of hessian is 0.000427371299 Product of SVD of hessian is 6.60389624E-37 vector of singular values of hessian 1.2698641177 1.1906192799 0.8871187436 0.8347653504 0.7959543516 0.6972508272 0.6005244742 0.5492246195 0.5441944372 0.5320161581 0.5177346626 0.4990946052 0.4945693426 0.4779945078 0.4650951358 0.4335034708 0.4135016142 0.4089872528 0.4064081757 0.4014813265 0.3937628924 0.3943286904 0.3848592941 0.3796183243 0.3810306943 0.3764156383 0.3667733419 0.3623766922 0.3572354401 0.3530690191 0.3523591203 0.3450359079 0.3285876660 0.3068966948 0.2864960629 0.2770729690 0.2765166354 0.2664960583 0.2605076070 0.2630846324 0.2405281032 0.2131347045 0.2069929005 0.2062902421 0.1848739852 0.1813106344 0.1388034265 0.1469506888 0.1434665763 0.0977899550 0.0829186577 0.0701587684 0.0569667879 0.0252760300 0.0285961230 0.0170079099 0.0004273713 0.0033413603 0.0047490167 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00754594268 Product of SVD of ginv(i,i) is 2.16319914E-14 vector of singular values 2.6560026731 2.1666477211 1.6612434120 0.7929113628 0.3259540663 7.5225736355 5.2834486284 4.6558510615 4.1350222444 3.8162583465 3.6740971305 3.3994980120 3.1938982531 3.0859172874 2.9192476106 2.8163304342 2.7210385433 2.6726418063 2.3224259479 2.1037491669 1.9600583792 1.7380199106 1.4828853008 1.4352827473 1.1311968562 0.9607450366 0.9166977995 0.8521097338 0.7080484972 0.6620952932 0.6330622706 0.5710015995 0.5044485048 0.4830040212 0.4260536522 0.4201056132 0.4055084192 0.3190182444 0.2954223571 0.2743573396 0.2564077065 0.2514619405 0.2497556810 0.2355964405 0.2024426717 0.1973753909 0.1750674465 0.1548881905 0.1470020851 0.1305102432 0.1005314783 0.0845020748 0.0666138357 0.0520262362 0.0305188880 0.0075459427 0.0200176103 0.0163318472 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 17 ITall = 45+ 2 X is 1.0825733998 1.5079654513 108.7266653456 1.2305916328 120.3115530902 1.0811436931 108.7660892714 -52.8076882760 1.0803701802 113.5110201050 -174.6285237553 1.3543699404 115.2571936068 -114.9487597048 1.4596709503 129.1725733007 182.9690510494 1.5337575471 107.0697928141 113.9752216047 1.2338416306 118.4346024803 38.7509472597 1.0869024392 105.9884546004 -135.5656087976 0.9932240048 117.2089753618 -10.1407743518 1.5288861514 115.5282646577 -17.2150283446 1.0782959848 110.0835714307 -50.7331016615 1.0845801070 109.1422380221 -168.8533685053 1.0781684991 112.7572566710 68.5763970090 1.3438007782 118.7100681291 -144.2425638301 1.4551294200 122.8066258058 183.6774484263 1.0825244387 110.5694182580 120.2051920142 0.9899968300 119.4341771329 6.5764237608 1.0766925250 108.5591919383 0.5646269861 1.0821234179 110.6180136344 told is read 0.0001532224 -0.0016725327 -0.0014029932 -0.0014534322 0.0043243247 -0.0002806642 0.0017356802 -0.0033577834 -0.0002724202 -0.0004162493 -0.0057612168 0.0043451347 0.0028153853 0.0130537318 -0.0081498568 -0.0255033525 0.0120865118 -0.0007287731 0.0397323424 -0.3007088176 -0.0030157033 0.0094266928 -0.1288858805 0.0004300214 -0.0203691845 -0.3027509541 -0.0022825771 -0.0116672717 -0.1203606755 0.0038588643 -0.0130341450 -0.3326430439 0.0032833121 -0.0083737990 0.1145633116 -0.0004705168 0.0070397170 0.1220180548 -0.0025452862 -0.0012192186 0.1131035709 0.0038302170 -0.0110771177 -0.1727900381 -0.0009343038 0.0001037666 0.0625221468 0.0006499613 -0.0012197922 -0.0000125845 -0.0000845799 0.0003444851 0.0599250774 -0.0000467518 0.0004523337 0.0005422726 -0.0011506723 0.0023027167 Cartesian Rs * told = -0.540757169 energy= -492.626904 gradient is 0.0000004000 0.0000027000 -0.0000002000 0.0000057000 0.0000142000 0.0000005000 -0.0000786000 -0.0000415000 -0.0000335000 0.0000753000 -0.0001371000 -0.0000486000 -0.0001337000 0.0002732000 0.0000057000 0.0001727000 0.0001567000 0.0000330000 0.0009282000 0.0007916000 0.0000005000 0.0000515000 0.0000000000 -0.0000224000 -0.0000427000 0.0000087000 -0.0000110000 -0.0000842000 -0.0003634000 -0.0000276000 -0.0002475000 0.0004760000 -0.0000188000 0.0000157000 0.0001014000 -0.0000196000 -0.0000004000 -0.0000189000 0.0000357000 -0.0000584000 0.0000243000 -0.0000109000 -0.0000210000 -0.0005167000 -0.0000206000 0.0000028000 0.0005240000 0.0000289000 -0.0000299000 -0.0000048000 -0.0000008000 0.0000176000 -0.0000045000 -0.0000150000 0.0000403000 0.0000298000 -0.0001482000 0.0000308000 Diag of Hessian is 0.3779630000 0.3300925000 0.2554400000 0.8100510000 0.6554619000 0.3815084000 0.2585890000 0.2026684000 0.3806850000 0.2737762000 0.1924833000 0.5225384000 0.7082084000 0.1320196000 0.3898341000 0.5986274000 0.0535483000 0.3079760000 0.5881519000 0.3402807000 0.7966789000 0.7025863000 0.1731373000 0.3588013000 0.3253171000 0.2736555000 0.5363065000 0.3423107000 0.0522241000 0.3163620000 0.6135637000 0.3126013000 0.3885129000 0.2670769000 0.2049448000 0.3688830000 0.2748513000 0.2247271000 0.3884900000 0.2716580000 0.2037846000 0.5514709000 0.7286133000 0.1445813000 0.3875436000 0.4433140000 0.0549420000 0.3729760000 0.2978722000 0.2097802000 0.5489692000 0.3187209000 0.0412592000 0.3942112000 0.2935885000 0.2185094000 0.3741628000 0.2970808000 PES Cartesian grad norm 0.00164085021 projected Cart. grad norm 0.00147053477 ( point ) in bohr,radian 2.0457678188 2.8496425210 1.8976382950 2.3254818204 2.0998327296 2.0430660639 1.8983263723 -0.9216680308 2.0416043360 1.9811410381 -3.0478427074 2.5593889886 2.0116175150 -2.0062343279 2.7583791147 2.2544867074 3.1934123701 2.8983825321 1.8687204140 1.9892428827 2.3316234279 2.0670737616 0.6763316179 2.0539485200 1.8498475019 -2.3660662260 1.8769218847 2.0456825330 -0.1769899011 2.8891769258 2.0163485974 -0.3004589254 2.0376846736 1.9213207738 -0.8854596637 2.0495599469 1.9048914065 -2.9470472335 2.0374437605 1.9679853844 1.1968839170 2.5394161610 2.0718815441 -2.5175076604 2.7497968638 2.1433799636 3.2057762367 2.0456752957 1.9298004006 2.0979763786 1.8708234064 2.0845196304 0.1147802476 2.0346545729 1.8947153326 0.0098546000 2.0449174760 1.9306485499 ginv I,I is 2.0000001300 1.9999998582 0.8343141970 1.9999998418 0.7684452083 1.9999998031 0.8359485455 1.7301235871 1.9999999468 0.8632598875 1.0707850642 1.9999998724 0.6686193101 1.1063770134 1.9999999484 0.7471265060 0.7966137049 1.9999997877 0.5743680803 1.1602480814 1.9999998767 0.7468814255 1.3710785736 2.0000000177 0.8341726380 1.2440146346 2.0000001827 1.0634125916 2.0679665537 1.9999999749 0.6106083359 2.0458391445 1.9999999974 0.8379310410 1.4472860373 1.9999999486 0.8264624357 0.8565465113 1.9999998496 0.8528168600 1.4155163882 2.0000001598 0.6787551318 0.7762429567 1.9999998614 0.7298265925 0.6910681498 2.0000002629 0.8673413899 1.2417024956 1.9999998957 1.0884560001 2.3242084373 2.0000000957 0.8613922727 1.9345339932 1.0441894601 0.8679960819 gmat I,I is 0.5850855422 0.8640347897 1.8075302802 0.6188349674 1.8936132587 0.8276997587 2.7275822952 2.1704894209 0.8176723738 2.7433035028 1.7305307546 1.6091180263 18.6465369721 3.1039103843 2.4588572268 26.4749972452 15.1686374490 4.3736592420 71.1835025593 28.0036233047 0.9394591044 5.0921476986 3.8640903393 0.9548695665 3.8410273946 3.5130090166 0.9258631847 3.2287430189 2.5690827169 2.8873648592 29.7804399907 22.0703309659 0.9307523383 3.6066676369 3.0418095633 0.9013826996 3.6701260002 3.2647067409 0.8692545497 3.8088534145 3.2009262175 3.4891532265 41.7512002990 19.9712777485 3.4540024722 21.4125598236 17.3931334693 0.9106226700 3.7414202960 3.3291670231 0.9208907167 3.2728235126 2.4261130180 0.8687758782 3.9236723888 3.4026874899 5.0603793688 3.8239300335 ginv*gmat I,I is 0.9999999999 1.0000000000 1.0000000001 1.0000000001 1.0000000000 0.9999999999 1.0000000001 1.0000000001 0.9999999999 0.9999999999 1.0000000000 1.0000000000 0.9999999986 0.9999999998 0.9999999999 0.9999999978 1.0000000005 1.0000000004 1.0000000023 0.9999999989 1.0000000001 0.9999999998 1.0000000001 1.0000000002 1.0000000000 0.9999999998 0.9999999999 0.9999999999 0.9999999999 0.9999999996 0.9999999991 1.0000000004 1.0000000000 1.0000000000 0.9999999998 1.0000000001 0.9999999997 0.9999999999 1.0000000001 1.0000000000 1.0000000002 1.0000000002 1.0000000011 0.9999999998 1.0000000002 1.0000000012 1.0000000006 1.0000000001 1.0000000000 1.0000000003 0.9999999999 0.9999999997 1.0000000000 0.9999999999 1.0000000001 0.9999999999 0.9999999999 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 0.0000000002 -0.0000000001 0.0000000000 -0.0000000002 -0.0000000005 0.0000000001 0.0000000000 0.0000000005 1.0000000005 0.0000000004 -0.0000000012 0.0000000017 -0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000002 0.0000000001 -0.0000000003 -0.0000000014 0.0000000002 0.0000000001 -0.0000000002 0.0000000001 0.0000000000 0.0000000001 -0.0000000001 0.0000000002 -0.0000000003 0.0000000000 0.0000000019 0.0000000001 0.0000000001 -0.0000000009 0.0000000008 -0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000002 0.0000000002 0.0000000000 -0.0000000001 0.0000000001 -0.0000000002 0.0000000003 PES full grad-metric norm 0.000359064158 metric norm of rsel befor normalization 2.07471225 rgeq(I,I) is -0.1141708116 -0.1270715424 0.0203348428 -0.2573045193 -0.0846313274 -0.1248446144 0.1254619460 -0.0483591115 -0.1183024827 -0.0222469251 -0.0182774415 -0.1787844418 0.1775422077 -0.0007152180 -0.0806904988 0.0142824780 -0.0255845645 -0.0665794112 0.0005165616 -0.0798833190 -0.1702791541 -0.0216200522 -0.0297126493 -0.1174835377 -0.0041130015 -0.0001975215 -0.1764723482 -0.0066983019 -0.0144736742 -0.0826428823 -0.0165400686 0.1128646667 -0.1145139022 0.0427323280 -0.0680618635 -0.1064355830 0.0073476009 -0.0818982259 -0.1129734670 -0.0494709491 -0.0030919528 -0.1050208549 0.0231344012 0.0086419473 -0.0953210508 0.0019602361 -0.0236605108 -0.1234417149 -0.0446061357 0.0110534243 -0.1716013350 0.0019081581 0.0039046692 -0.1246042985 -0.0396963148 -0.1168834410 -0.1249524277 projected rgnorm 0.000122127915 tang is -0.0001431521 0.0017227073 0.0014928935 0.0014899499 -0.0044550555 0.0003014490 -0.0018239972 0.0033902775 0.0002504941 0.0003847213 0.0059565834 -0.0042024760 -0.0029286888 -0.0124353010 0.0081453755 0.0254823455 -0.0031716368 0.0009128135 -0.0389265558 0.2869334463 0.0032050316 -0.0105918289 0.1324447963 -0.0004011822 0.0191944395 0.2876585967 0.0021874418 0.0112843205 0.1155210500 -0.0041741111 0.0132729187 0.3157978818 -0.0032263004 0.0080622648 -0.1142762905 0.0004878852 -0.0072452664 -0.1211179856 0.0025101653 0.0016800719 -0.1128068659 -0.0042001071 0.0123586140 0.1739492573 0.0009204143 -0.0002996879 -0.0598585324 -0.0006735981 0.0012152354 -0.0000266413 0.0000605743 -0.0002973762 -0.0562777387 0.0000483377 -0.0005005793 -0.0006152017 0.0010802818 -0.0023370843 tang*gmat*told is -0.9930951 tcov is -0.0005026810 -0.0000381556 -0.0008981563 0.0001760639 0.0057503431 -0.1680022044 0.4109292586 0.4825696660 0.0432548847 -0.1743576845 -0.0887001302 0.0469314665 0.1350151143 -0.4697754863 0.0598394128 0.0014389857 -2.4561969087 0.1892807187 1.9151678915 -1.5195697362 -0.0041684567 0.3140446527 -0.8629767313 -0.0590806520 0.2335231510 -0.2776375332 0.0406690335 0.1618933201 0.7140793743 -0.0934934780 -1.0189343951 0.0436794869 0.0098465497 -0.1941916813 0.1604983782 -0.0580022052 0.0786316519 0.0935139727 0.0245253836 -0.0273383999 -0.0552941066 0.2140723595 -0.7702016116 -1.9974027491 0.0369959857 0.4536132665 0.5097695567 0.1210855226 -0.1345374283 -0.2526573129 0.0392059544 0.0418879193 -0.3401422320 -0.0961440374 0.1888223103 -0.2123420141 -0.1440802618 0.0624809227 delta von pred-step 0.0068208753 step-norm of corrector 0.0103022828 dstep is 0.0000011862 -0.0000251736 -0.0000355355 -0.0000222083 0.0000310965 -0.0000057435 0.0000323099 -0.0000269281 -0.0000032852 0.0000094585 -0.0000823754 0.0000590999 0.0000452563 0.0001328523 -0.0000047343 -0.0002184699 -0.0006391821 -0.0000411058 0.0003580776 -0.0027128704 -0.0000405519 0.0001252842 -0.0000848486 -0.0000320726 -0.0002117113 -0.0026898149 -0.0000065121 -0.0001104976 -0.0009400921 0.0000599512 -0.0000984028 -0.0029102358 0.0000398415 -0.0000824210 0.0009791051 -0.0000078798 0.0000672862 0.0010201922 -0.0000287251 0.0000241910 0.0009619218 0.0000646437 -0.0001651099 0.0000270227 -0.0000093106 0.0000225178 0.0000899560 0.0000130715 -0.0000273761 0.0000147668 0.0000045073 -0.0000114181 -0.0001438708 -0.0000013217 0.0000114062 0.0000424309 0.0000065194 0.0000353177 dNewtonStep norm whould be: 0.323486799 +++++++++++++++++++++++++++++++++++++++ Step LA = 17 svd of hessian smallest SVD of hessian is 0.000428932149 Product of SVD of hessian is 6.59195095E-37 vector of singular values of hessian 1.2693542687 1.1904898111 0.8871174078 0.8348120876 0.7958611930 0.6971402622 0.6005006167 0.5491600358 0.5441709880 0.5320174963 0.5176473342 0.4991260258 0.4945696324 0.4779119987 0.4650573636 0.4334557587 0.4134997563 0.4090008104 0.4064063441 0.4014717609 0.3937600145 0.3943275242 0.3848586147 0.3796167728 0.3810177784 0.3764193956 0.3667777544 0.3623373354 0.3572141128 0.3530598027 0.3523514055 0.3449615170 0.3285969049 0.3068736199 0.2864987125 0.2770734450 0.2765200919 0.2664872476 0.2605032079 0.2630909427 0.2405089018 0.2131343122 0.2069585069 0.2062861360 0.1848884637 0.1813126577 0.1387967218 0.1469753564 0.1434699578 0.0977840784 0.0829155824 0.0700258945 0.0569598443 0.0252749696 0.0285935658 0.0169996368 0.0004289321 0.0033387533 0.0047361598 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00755058247 Product of SVD of ginv(i,i) is 2.16274315E-14 vector of singular values 2.6560116425 2.1666469212 1.6612406695 0.7929178554 0.3259577671 7.5180417541 5.2835340337 4.6581691228 4.1345954878 3.8162862940 3.6736429918 3.3996156944 3.1939377258 3.0859013497 2.9195406605 2.8162767146 2.7209231451 2.6722729227 2.3222930521 2.1040451223 1.9600839830 1.7379898111 1.4828195592 1.4352469746 1.1311466888 0.9607828681 0.9167607702 0.8520602076 0.7080298608 0.6621510374 0.6331139125 0.5710184380 0.5044746640 0.4830773546 0.4260635937 0.4200549357 0.4054881601 0.3189640266 0.2954113649 0.2743861149 0.2564188364 0.2514589897 0.2497747566 0.2356211984 0.2024801807 0.1973643643 0.1750971571 0.1549606802 0.1469804324 0.1304267301 0.1005232965 0.0844904747 0.0666186880 0.0520337602 0.0305096990 0.0075505825 0.0199947074 0.0163422213 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 17 ITall = 45+ 3 X is 1.0825740275 1.5079521300 108.7246293091 1.2305798807 120.3133347894 1.0811406538 108.7679404941 -52.8092311450 1.0803684417 113.5115620386 -174.6332435159 1.3544012147 115.2597866046 -114.9411478262 1.4596684450 129.1600559001 182.9324286111 1.5337357948 107.0903091486 113.8197855832 1.2338201715 118.4417807354 38.7460857933 1.0868854671 105.9763244379 -135.7197238386 0.9932205588 117.2026443165 -10.1946376629 1.5289178762 115.5226265907 -17.3817725727 1.0783170680 110.0788490560 -50.6770030735 1.0845759372 109.1460932383 -168.7949157976 1.0781532984 112.7586427153 68.6315110655 1.3438349862 118.7006080309 -144.2410155454 1.4551244931 122.8079159800 183.6826025253 1.0825313559 110.5678497234 120.2060380904 0.9899992152 119.4335229253 6.5681805688 1.0766918256 108.5598454631 0.5670580951 1.0821268678 110.6200371886 told is read 0.0001431521 -0.0017227073 -0.0014928935 -0.0014899499 0.0044550555 -0.0003014490 0.0018239972 -0.0033902775 -0.0002504941 -0.0003847213 -0.0059565834 0.0042024760 0.0029286888 0.0124353010 -0.0081453755 -0.0254823455 0.0031716368 -0.0009128135 0.0389265558 -0.2869334463 -0.0032050316 0.0105918289 -0.1324447963 0.0004011822 -0.0191944395 -0.2876585967 -0.0021874418 -0.0112843205 -0.1155210500 0.0041741111 -0.0132729187 -0.3157978818 0.0032263004 -0.0080622648 0.1142762905 -0.0004878852 0.0072452664 0.1211179856 -0.0025101653 -0.0016800719 0.1128068659 0.0042001071 -0.0123586140 -0.1739492573 -0.0009204143 0.0002996879 0.0598585324 0.0006735981 -0.0012152354 0.0000266413 -0.0000605743 0.0002973762 0.0562777387 -0.0000483377 0.0005005793 0.0006152017 -0.0010802818 0.0023370843 Cartesian Rs * told = -0.514322307 energy= -492.626907 gradient is -0.0000001000 0.0000003000 0.0000000000 -0.0000005000 -0.0000005000 -0.0000001000 -0.0000813000 -0.0000417000 -0.0000354000 0.0000785000 -0.0001443000 -0.0000335000 -0.0001445000 0.0002796000 0.0000338000 0.0001885000 0.0001360000 0.0000190000 0.0010029000 0.0007812000 0.0000002000 0.0000595000 -0.0000295000 -0.0000296000 -0.0000429000 0.0000019000 -0.0000005000 -0.0001101000 -0.0003641000 -0.0000155000 -0.0002007000 0.0005339000 -0.0000194000 0.0000136000 0.0001062000 -0.0000212000 0.0000095000 -0.0000281000 0.0000346000 -0.0000486000 0.0000381000 0.0000050000 -0.0000823000 -0.0004961000 -0.0000177000 0.0000133000 0.0005354000 0.0000312000 -0.0000355000 -0.0000051000 0.0000061000 0.0000134000 -0.0000135000 -0.0000167000 0.0000425000 0.0000356000 -0.0001455000 0.0000355000 Diag of Hessian is 0.3779613000 0.3301083000 0.2554417000 0.8101270000 0.6553493000 0.3815161000 0.2585912000 0.2026629000 0.3806882000 0.2737664000 0.1924751000 0.5224412000 0.7080524000 0.1320344000 0.3898023000 0.5982418000 0.0535254000 0.3079872000 0.5876717000 0.3401895000 0.7967823000 0.7022739000 0.1730514000 0.3588456000 0.3253481000 0.2736513000 0.5363255000 0.3422790000 0.0521387000 0.3163354000 0.6134643000 0.3127699000 0.3884535000 0.2670409000 0.2049551000 0.3688933000 0.2748408000 0.2247084000 0.3885346000 0.2716773000 0.2038113000 0.5513675000 0.7287906000 0.1446194000 0.3875504000 0.4432618000 0.0549399000 0.3729577000 0.2978870000 0.2097933000 0.5489629000 0.3187458000 0.0412539000 0.3942120000 0.2935791000 0.2185017000 0.3741551000 0.2970769000 PES Cartesian grad norm 0.00169483019 projected Cart. grad norm 0.00151864922 ( point ) in bohr,radian 2.0457690050 2.8496173474 1.8976027595 2.3254596121 2.0998638261 2.0430603205 1.8983586822 -0.9216949589 2.0416010507 1.9811504967 -3.0479250828 2.5594480885 2.0116627714 -2.0061014756 2.7583743804 2.2542682375 3.1927731879 2.8983414262 1.8690784916 1.9865300123 2.3315828761 2.0671990458 0.6762467694 2.0539164474 1.8496357906 -2.3687560409 1.8769153727 2.0455720354 -0.1779299933 2.8892368770 2.0162501946 -0.3033691612 2.0377245151 1.9212383528 -0.8844805587 2.0495520671 1.9049586927 -2.9460270413 2.0374150353 1.9680095755 1.1978458387 2.5394808048 2.0717164343 -2.5174806377 2.7497875533 2.1434024814 3.2058661927 2.0456883673 1.9297730245 2.0979911455 1.8708279138 2.0845082123 0.1146363768 2.0346532512 1.8947267388 0.0098970308 2.0449239954 1.9306838676 ginv I,I is 1.9999999952 1.9999999828 0.8343075098 1.9999998959 0.7684674720 2.0000001254 0.8359674195 1.7302485003 2.0000000299 0.8632703314 1.0708180338 2.0000000959 0.6686192251 1.1064113533 2.0000000763 0.7470616208 0.7963148656 2.0000000718 0.5744624554 1.1610054311 1.9999999127 0.7469380285 1.3717850479 1.9999998445 0.8341181596 1.2425924297 2.0000000679 1.0633578440 2.0676592805 2.0000001059 0.6105749192 2.0443293075 1.9999998620 0.8378712444 1.4472555299 2.0000000662 0.8264756803 0.8566146092 2.0000000530 0.8528271418 1.4150855182 2.0000000591 0.6787052922 0.7761327474 1.9999999712 0.7298147192 0.6910627197 2.0000000581 0.8673275229 1.2416726499 2.0000001525 1.0884275333 2.3237462933 1.9999998374 0.8613988822 1.9345862387 1.0443038444 0.8680043427 gmat I,I is 0.5850822716 0.8640342295 1.8075533987 0.6188385716 1.8935451004 0.8277557625 2.7277268885 2.1702944390 0.8175560304 2.7431440383 1.7305419580 1.6076008789 18.6333847072 3.1040479125 2.4582545315 26.4494356256 15.1772731596 4.3739149072 71.1609091504 27.9949009296 0.9394568946 5.0918046209 3.8631217383 0.9548845213 3.8411117275 3.5132113274 0.9258846431 3.2284561458 2.5692254111 2.8874966507 29.7910118409 22.0699485030 0.9307555623 3.6070803313 3.0422806849 0.9014103282 3.6698175628 3.2647214838 0.8692841713 3.8087778720 3.2006812818 3.4889562557 41.7499748516 19.9761820617 3.4550708634 21.4071226918 17.3935134819 0.9105703047 3.7415806153 3.3289374686 0.9208699730 3.2728703370 2.4261113281 0.8687371765 3.9235969614 3.4022842853 5.0597278154 3.8253269292 ginv*gmat I,I is 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.9999999999 0.9999999999 0.9999999998 1.0000000001 1.0000000001 1.0000000000 0.9999999997 0.9999999994 1.0000000002 1.0000000000 1.0000000007 0.9999999996 1.0000000005 1.0000000005 0.9999999986 1.0000000000 1.0000000003 1.0000000001 0.9999999998 1.0000000000 0.9999999997 1.0000000000 1.0000000003 1.0000000002 1.0000000003 1.0000000008 1.0000000019 1.0000000000 0.9999999998 1.0000000000 1.0000000000 0.9999999999 0.9999999998 1.0000000000 0.9999999999 1.0000000004 0.9999999997 0.9999999988 0.9999999999 0.9999999995 0.9999999993 1.0000000007 1.0000000000 0.9999999998 0.9999999999 1.0000000001 1.0000000002 1.0000000005 1.0000000000 0.9999999998 0.9999999999 1.0000000003 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000002 0.0000000002 -0.0000000001 0.0000000000 0.0000000000 0.0000000001 -0.0000000005 0.0000000002 0.0000000000 0.0000000004 0.9999999996 0.0000000000 0.0000000004 0.0000000010 -0.0000000001 0.0000000001 -0.0000000002 0.0000000000 0.0000000001 -0.0000000004 0.0000000001 0.0000000000 -0.0000000002 0.0000000001 0.0000000001 -0.0000000005 0.0000000001 -0.0000000001 -0.0000000002 0.0000000001 0.0000000001 0.0000000001 0.0000000000 0.0000000001 0.0000000001 -0.0000000001 0.0000000007 0.0000000000 0.0000000000 -0.0000000006 0.0000000010 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000001 0.0000000000 -0.0000000001 0.0000000001 -0.0000000002 0.0000000002 PES full grad-metric norm 0.000362546618 metric norm of rsel befor normalization 2.07542892 rgeq(I,I) is -0.1141572215 -0.1270785302 0.0203410288 -0.2573446920 -0.0846996103 -0.1248431154 0.1254674506 -0.0483500873 -0.1183063481 -0.0222602996 -0.0182847659 -0.1787490636 0.1775966096 -0.0007654763 -0.0807353958 0.0141805982 -0.0255588549 -0.0666106435 0.0005242838 -0.0798484012 -0.1703081555 -0.0216587462 -0.0297233970 -0.1174743913 -0.0041112516 -0.0002396264 -0.1764258787 -0.0067090017 -0.0144964571 -0.0826321180 -0.0165548032 0.1127882043 -0.1144897163 0.0426862444 -0.0680917046 -0.1064431194 0.0073935704 -0.0818943230 -0.1129863793 -0.0495000398 -0.0030948232 -0.1049942067 0.0231528482 0.0086478947 -0.0953227890 0.0019795023 -0.0236639843 -0.1234349327 -0.0446072701 0.0110418725 -0.1715975968 0.0018940625 0.0038934085 -0.1246065140 -0.0396977964 -0.1168617393 -0.1250348102 projected rgnorm 2.07713247E-06 tang is -0.0001416009 0.0017288365 0.0014764006 0.0014921371 -0.0044990831 0.0003016605 -0.0018313235 0.0033980708 0.0002455629 0.0004046548 0.0059520980 -0.0041879880 -0.0029480135 -0.0123983739 0.0081705796 0.0256411619 -0.0030857437 0.0009103778 -0.0389148520 0.2867763409 0.0032093314 -0.0106342345 0.1324425272 -0.0003990347 0.0190939077 0.2873918485 0.0021894165 0.0112086013 0.1150038099 -0.0041857658 0.0134093588 0.3154405477 -0.0032236626 0.0080895004 -0.1140834523 0.0004898892 -0.0073244354 -0.1208881720 0.0024874573 0.0017641826 -0.1126021030 -0.0042038772 0.0123778571 0.1738322574 0.0009215039 -0.0002999692 -0.0596991120 -0.0006735198 0.0012104471 -0.0000338215 0.0000628281 -0.0003030139 -0.0562346136 0.0000493957 -0.0005048206 -0.0006140595 0.0010745361 -0.0023274261 tang*gmat*told is -0.999844737 tcov is -0.0004957247 -0.0000064275 -0.0008428997 0.0001928803 0.0058400062 -0.1677555135 0.4101633993 0.4818774707 0.0433624382 -0.1739385564 -0.0880495574 0.0465321550 0.1359434517 -0.4701522316 0.0591985816 0.0007659465 -2.4532919290 0.1886747563 1.9119080310 -1.5260076474 -0.0040942952 0.3138813827 -0.8625991626 -0.0587127728 0.2337581900 -0.2772340474 0.0409632580 0.1629515333 0.7151790448 -0.0938991085 -1.0213566986 0.0471902326 0.0097995596 -0.1942008190 0.1605653406 -0.0580965107 0.0791842439 0.0928417237 0.0245869352 -0.0285240921 -0.0556604356 0.2137885923 -0.7718376877 -1.9965852030 0.0367759032 0.4540804358 0.5055728114 0.1209524347 -0.1342154235 -0.2527646462 0.0391770653 0.0415538726 -0.3405643709 -0.0961168323 0.1886279308 -0.2128403026 -0.1433127042 0.0616245701 Convergence (no ERROR) - go to next Pred, LA= 17 Energy at pes(x*) = -4.92626907E+02 ch2 1.08257403 cc3 1.50795213 cch3 108.724629 oc4 1.23057988 occ4 120.313335 hc5 1.08114065 hcc5 108.76794 dih5 -52.8092311 hc6 1.08036844 hcc6 113.511562 dih6 -174.633244 nc7 1.35440121 ncc7 115.259787 dih7 -114.941148 cn8 1.45966844 cnc8 129.160056 dih8 182.932429 cc9 1.53373579 ccn9 107.090309 dih9 113.819786 oc10 1.23382017 occ10 118.441781 dih10 38.7460858 hc11 1.08688547 hcn11 105.976324 dih11 -135.719724 hn12 0.993220559 hnc12 117.202644 dih12 -10.1946377 cc13 1.52891788 ccn13 115.522627 dih13 -17.3817726 hc14 1.07831707 hcc14 110.078849 dih14 -50.6770031 hc15 1.08457594 hcc15 109.146093 dih15 -168.794916 hc16 1.0781533 hcc16 112.758643 dih16 68.6315111 nc17 1.34383499 ncc17 118.700608 dih17 -144.241016 cn18 1.45512449 cnc18 122.807916 dih18 183.682603 hc19 1.08253136 hcn19 110.56785 dih19 120.206038 hn20 0.989999215 hnc20 119.433523 dih20 6.56818057 hc21 1.07669183 hcn21 108.559845 dih21 0.567058095 hc22 1.08212687 hcn22 110.620037 new step of NewtonTrajectory: Predictor energy before predictor -492.626907 in a.u. absolute in kcal to global Min: 6.43717396 guess point of predictor ch2 1.0825675900 cc3 1.5076602159 cch3 108.7264733792 oc4 1.2310279212 occ4 120.3285443692 hc5 1.0811349204 hcc5 108.7782345633 dih5 -52.8060485997 hc6 1.0803867285 hcc6 113.5014990285 dih6 -174.6323245983 nc7 1.3539421666 ncc7 115.3804885619 dih7 -115.0145979891 cn8 1.4603369810 cnc8 128.9756065962 dih8 182.3272001502 cc9 1.5333369701 ccn9 107.5782056743 dih9 111.1830561758 oc10 1.2338070888 occ10 118.4586548040 dih10 44.8515627818 hc11 1.0862906999 hcn11 105.9248999709 dih11 -138.1627942338 hn12 0.9931020861 hnc12 117.2426978701 dih12 -9.7346375050 cc13 1.5293039965 ccn13 115.3380369360 dih13 -19.8379189569 hc14 1.0786770066 hcc14 110.0440623732 dih14 -51.1597991002 hc15 1.0844584246 hcc15 109.1619763977 dih15 -169.3173600596 hc16 1.0781810052 hcc16 112.6935401672 dih16 68.2435954069 nc17 1.3436835601 ncc17 118.6123031226 dih17 -138.0594401222 cn18 1.4549086585 cnc18 122.8059072656 dih18 183.4966906395 hc19 1.0825495044 hcn19 110.5672512137 dih19 120.2367289114 hn20 0.9905182543 hnc20 119.3623658721 dih20 6.2103484184 hc21 1.0767332447 hcn21 108.5868475957 dih21 0.5945176850 hc22 1.0821966757 hcn22 110.6273638531 Node 18 ITall 49 30 18 0.000100000012 49 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 18 svd of hessian smallest SVD of hessian is 0.000403793767 Product of SVD of hessian is 5.59878516E-37 vector of singular values of hessian 1.2777506626 1.1965532379 0.8901693056 0.8332355710 0.7876368885 0.6962238103 0.5995533195 0.5498021332 0.5434815677 0.5338735843 0.5151251243 0.5004380257 0.4945650218 0.4778777543 0.4653024139 0.4309947607 0.4135312766 0.4091365258 0.4064898323 0.4012196308 0.3937390858 0.3942161795 0.3843467727 0.3795927425 0.3809492322 0.3760775654 0.3669725656 0.3615813258 0.3564820236 0.3528262527 0.3520540824 0.3388840381 0.3285849930 0.3072696615 0.2849281601 0.2800548040 0.2766451331 0.2615796415 0.2663356766 0.2637215784 0.2403090639 0.2132638423 0.2071317137 0.2074779432 0.1857068954 0.1812677373 0.1387961363 0.1472004946 0.1438684813 0.0979704946 0.0828995770 0.0695106946 0.0573503759 0.0253523439 0.0297622028 0.0179843429 0.0004037938 0.0027300407 0.0047200480 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00778194022 Product of SVD of ginv(i,i) is 1.88516114E-14 vector of singular values 2.6562006683 2.1666813423 1.6610031770 0.7929306937 0.3259624856 7.4426313119 5.2725030324 4.7189084460 4.1228570539 3.8167288536 3.6702891343 3.4052129421 3.1882017263 3.0860945370 2.9248770540 2.8127326627 2.7162007456 2.6740191835 2.3180250464 2.1162309572 1.9507762063 1.7382618351 1.4831113824 1.4327008458 1.1316543151 0.9567822062 0.9153106867 0.8541709452 0.7068135524 0.6631132844 0.6364319830 0.5703543831 0.5044684829 0.4842240531 0.4260591172 0.4195357418 0.4047003704 0.3174597052 0.2954277733 0.2752053228 0.2565595468 0.2514546452 0.2505330520 0.2364019374 0.2029717081 0.1979387713 0.1736644732 0.1558000561 0.1295510927 0.1363685289 0.1004635882 0.0835821539 0.0674405377 0.0509120542 0.0304543691 0.0077819402 0.0192970839 0.0158640208 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 18 ITall = 49+ 0 X is 1.0825675900 1.5076602159 108.7264733792 1.2310279212 120.3285443692 1.0811349204 108.7782345633 -52.8060485997 1.0803867285 113.5014990285 -174.6323245983 1.3539421666 115.3804885619 -115.0145979891 1.4603369810 128.9756065962 182.3272001502 1.5333369701 107.5782056743 111.1830561758 1.2338070888 118.4586548040 44.8515627818 1.0862906999 105.9248999709 -138.1627942338 0.9931020861 117.2426978701 -9.7346375050 1.5293039965 115.3380369360 -19.8379189569 1.0786770066 110.0440623732 -51.1597991002 1.0844584246 109.1619763977 -169.3173600596 1.0781810052 112.6935401672 68.2435954069 1.3436835601 118.6123031226 -138.0594401222 1.4549086585 122.8059072656 183.4966906395 1.0825495044 110.5672512137 120.2367289114 0.9905182543 119.3623658721 6.2103484184 1.0767332447 108.5868475957 0.5945176850 1.0821966757 110.6273638531 IFLAG is 0 told is read 0.0001416009 -0.0017288365 -0.0014764006 -0.0014921371 0.0044990831 -0.0003016605 0.0018313235 -0.0033980708 -0.0002455629 -0.0004046548 -0.0059520980 0.0041879880 0.0029480135 0.0123983739 -0.0081705796 -0.0256411619 0.0030857437 -0.0009103778 0.0389148520 -0.2867763409 -0.0032093314 0.0106342345 -0.1324425272 0.0003990347 -0.0190939077 -0.2873918485 -0.0021894165 -0.0112086013 -0.1150038099 0.0041857658 -0.0134093588 -0.3154405477 0.0032236626 -0.0080895004 0.1140834523 -0.0004898892 0.0073244354 0.1208881720 -0.0024874573 -0.0017641826 0.1126021030 0.0042038772 -0.0123778571 -0.1738322574 -0.0009215039 0.0002999692 0.0596991120 0.0006735198 -0.0012104471 0.0000338215 -0.0000628281 0.0003030139 0.0562346136 -0.0000493957 0.0005048206 0.0006140595 -0.0010745361 0.0023274261 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.513867998 energy= -492.626952 gradient is 0.0000111000 -0.0000581000 -0.0000147000 0.0007528000 0.0004212000 0.0000104000 -0.0000579000 -0.0000211000 -0.0000604000 -0.0000176000 -0.0001083000 -0.0007025000 0.0005508000 0.0005654000 0.0002297000 -0.0007433000 0.0006591000 -0.0000218000 0.0064609000 -0.0016544000 0.0000623000 0.0016361000 0.0020179000 0.0002578000 0.0003480000 0.0003660000 -0.0000680000 -0.0006198000 -0.0005325000 0.0000180000 0.0012300000 0.0040400000 -0.0000867000 -0.0003079000 -0.0003899000 -0.0000595000 0.0005808000 -0.0004970000 0.0002843000 -0.0006261000 0.0011687000 -0.0001878000 -0.0024143000 -0.0012670000 0.0000103000 -0.0001159000 0.0007740000 0.0000180000 0.0000205000 0.0000225000 0.0007309000 -0.0005430000 -0.0000469000 -0.0000069000 0.0001738000 0.0000492000 -0.0001202000 0.0000122000 Diag of Hessian is 0.3780079000 0.3304352000 0.2555109000 0.8079615000 0.6574093000 0.3815477000 0.2586636000 0.2026756000 0.3806174000 0.2736981000 0.1924112000 0.5238904000 0.7083032000 0.1333229000 0.3883233000 0.5981533000 0.0532220000 0.3079085000 0.5504578000 0.3603841000 0.7974581000 0.6843993000 0.1724918000 0.3605924000 0.3265066000 0.2739658000 0.5367304000 0.3399657000 0.0507694000 0.3159025000 0.6143679000 0.3317596000 0.3873188000 0.2657764000 0.2048109000 0.3694709000 0.2744381000 0.2247166000 0.3884330000 0.2724032000 0.2068365000 0.5515177000 0.7412527000 0.1454879000 0.3878540000 0.4425229000 0.0553120000 0.3729020000 0.2978494000 0.2097598000 0.5472698000 0.3208449000 0.0427073000 0.3940938000 0.2934892000 0.2184472000 0.3739820000 0.2970727000 PES Cartesian grad norm 0.00919937027 projected Cart. grad norm 0.00904471874 ( point ) in bohr,radian 2.0457568399 2.8490657095 1.8976349445 2.3263062862 2.1001292834 2.0430494859 1.8985383476 -0.9216394130 2.0416356077 1.9809748640 -3.0479090447 2.5585806131 2.0137694180 -2.0073834228 2.7596377307 2.2510489899 3.1822099586 2.8975877565 1.8775938924 1.9405104027 2.3315581533 2.0674935538 0.7828074452 2.0527924999 1.8487382643 -2.4113956631 1.8766914917 2.0462711018 -0.1699014760 2.8899665388 2.0130284973 -0.3462370025 2.0384047007 1.9206312107 -0.8929069390 2.0493300004 1.9052359061 -2.9551454138 2.0374673936 1.9668733216 1.1910754332 2.5391946508 2.0701752229 -2.4095917936 2.7493796849 2.1433674227 3.2026214182 2.0457226630 1.9297625786 2.0985268013 1.8718087558 2.0832662874 0.1083910276 2.0347315220 1.8951980149 0.0103762911 2.0450559132 1.9308117420 ginv I,I is 2.0000001796 2.0000001075 0.8344410200 2.0000001180 0.7683369417 1.9999998573 0.8361483011 1.7307838519 1.9999999874 0.8633182625 1.0705288773 2.0000001552 0.6695063060 1.1080183985 1.9999999646 0.7462987782 0.7914425454 2.0000000282 0.5763643047 1.1767416794 1.9999999243 0.7471845189 1.3589295138 1.9999999692 0.8341007345 1.2224974541 2.0000000792 1.0640465814 2.0755489028 2.0000000554 0.6094069199 2.0183794938 2.0000001070 0.8371668090 1.4384098574 1.9999999128 0.8265304008 0.8549118175 2.0000001093 0.8522888774 1.4112170596 1.9999998512 0.6785801430 0.7976288137 2.0000002420 0.7299950568 0.6908733470 1.9999999005 0.8674029571 1.2415393081 1.9999998715 1.0873583486 2.3159413584 2.0000000525 0.8616125641 1.9356337031 1.0249132527 0.8678652735 gmat I,I is 0.5850965620 0.8639951976 1.8072701817 0.6189034403 1.8937753048 0.8301190858 2.7327722843 2.1675161565 0.8145094156 2.7379635897 1.7378799751 1.5641122559 18.2241793091 3.1073340310 2.4364070044 25.6764530614 15.4049737085 4.4423818045 71.1384505165 28.4349662038 0.9400353409 5.0959118264 3.8695955483 0.9570852666 3.8368707175 3.5144107711 0.9266154992 3.2202229398 2.5635742195 2.8763511701 29.6884325384 22.6605401771 0.9320492105 3.6084083154 3.0498150804 0.9021171175 3.6615591982 3.2852915326 0.8714199000 3.8126637224 3.2037840252 3.4711720568 40.9220960349 20.4273215197 3.5816024143 20.7005772220 18.1480972847 0.9122431083 3.7607279327 3.3622743352 0.9212687427 3.2827446250 2.4446019070 0.8678989647 3.9283427919 3.4532538592 5.7515110132 3.9297666245 ginv*gmat I,I is 1.0000000000 0.9999999999 1.0000000000 1.0000000001 0.9999999999 1.0000000001 0.9999999999 0.9999999998 0.9999999999 1.0000000002 1.0000000000 0.9999999997 1.0000000000 1.0000000002 1.0000000001 1.0000000003 0.9999999997 0.9999999998 1.0000000020 0.9999999985 1.0000000000 0.9999999997 1.0000000001 1.0000000000 1.0000000003 1.0000000001 1.0000000000 1.0000000000 0.9999999998 1.0000000004 1.0000000012 1.0000000003 1.0000000000 1.0000000003 1.0000000000 1.0000000000 1.0000000003 1.0000000003 1.0000000000 1.0000000000 0.9999999998 1.0000000000 1.0000000021 0.9999999993 0.9999999999 0.9999999998 0.9999999996 1.0000000000 0.9999999998 1.0000000003 1.0000000000 1.0000000002 1.0000000000 0.9999999999 0.9999999998 1.0000000006 0.9999999999 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000002 0.0000000000 0.0000000000 -0.0000000002 0.9999999997 -0.0000000002 0.0000000002 0.0000000005 0.0000000000 0.0000000001 0.0000000000 -0.0000000001 0.0000000001 -0.0000000001 0.0000000001 0.0000000001 0.0000000001 0.0000000000 0.0000000004 -0.0000000006 0.0000000000 0.0000000000 -0.0000000002 0.0000000000 0.0000000001 -0.0000000001 0.0000000001 0.0000000001 -0.0000000001 -0.0000000001 -0.0000000003 0.0000000003 -0.0000000001 -0.0000000001 0.0000000004 -0.0000000001 -0.0000000001 0.0000000001 0.0000000000 -0.0000000002 0.0000000003 0.0000000000 -0.0000000001 0.0000000001 -0.0000000002 -0.0000000001 PES full grad-metric norm 0.00375176992 metric norm of rsel befor normalization 2.09771256 rgeq(I,I) is -0.1141643376 -0.1271894241 0.0203957173 -0.2570661419 -0.0858174192 -0.1248721846 0.1255611635 -0.0482686487 -0.1182640473 -0.0222541467 -0.0182183706 -0.1796684282 0.1778908435 -0.0007700888 -0.0817734938 0.0116504173 -0.0244750770 -0.0700506638 0.0006356400 -0.0860341912 -0.1707741391 -0.0271405628 -0.0266948702 -0.1176405562 -0.0039068552 -0.0009604048 -0.1756579441 -0.0063951264 -0.0132946380 -0.0825815472 -0.0158191229 0.1165999313 -0.1139194370 0.0426879533 -0.0692277676 -0.1066940732 0.0068616070 -0.0819377630 -0.1126923322 -0.0502421544 -0.0031336737 -0.1049038998 0.0277865337 0.0079046694 -0.0952934358 0.0020551372 -0.0237387865 -0.1234110162 -0.0446386007 0.0108861803 -0.1709679628 0.0015324852 0.0037906840 -0.1245980283 -0.0396910576 -0.1165789307 -0.1286585528 rgrad is -0.0006493712 0.0000411860 0.0014053804 0.0001211659 -0.0003703156 0.0005454448 0.0002587435 0.0003311857 -0.0005722823 0.0002193112 -0.0021633611 0.0007890977 0.0002757417 -0.0007309679 0.0013352725 0.0003265975 0.0000552186 0.0005212154 0.0001071166 0.0002216908 -0.0005105259 0.0027669132 -0.0006589318 0.0014943234 0.0008603426 0.0010313648 -0.0000060074 0.0001972245 0.0018274454 -0.0008332491 0.0013242021 0.0002650408 -0.0006100472 -0.0008333920 -0.0000564188 0.0001497813 -0.0002612398 -0.0001674554 0.0002050335 -0.0004468936 -0.0004040035 0.0006761539 0.0001678637 0.0000854047 0.0000480197 0.0005766571 -0.0000697301 0.0000198184 0.0009251634 0.0008301359 -0.0001089996 0.0016274355 -0.0000860368 0.0000535810 0.0007753503 0.0002099169 0.0000419930 projected rgnorm 0.00609190559 tang is -0.0001777521 0.0020947237 0.0017739074 0.0012254570 -0.0054632633 0.0003304710 -0.0025626646 0.0035159723 0.0002164381 0.0007704398 0.0066609052 -0.0033420427 -0.0041321942 -0.0142413070 0.0075712960 0.0309839297 0.0039528584 0.0003974066 -0.0415723102 0.3242163077 0.0027865005 -0.0072251183 0.0791856646 0.0003919618 0.0212889694 0.3267027756 0.0024565684 0.0073207900 0.1151195753 -0.0032207233 0.0164505300 0.3575889927 -0.0041630581 0.0105827234 -0.1079854078 0.0005996578 -0.0084296975 -0.1150882413 0.0024711219 0.0021509013 -0.1049207671 -0.0031592627 0.0092146546 0.1173450437 0.0010286776 0.0001344230 -0.0566259932 -0.0006590403 0.0011873486 -0.0001881291 0.0000490012 -0.0002054894 -0.0591019298 0.0000398182 -0.0005167239 -0.0006159116 0.0013133822 -0.0020825358 tang*gmat*told is -0.941019972 tcov is -0.0005685232 0.0001675601 -0.0008982644 0.0006015119 0.0073428699 -0.1411637643 0.3943899804 0.5226409123 0.0344757994 -0.1459492793 -0.0022625853 0.1728783791 0.7347334303 -0.6962287080 0.0525722924 -0.8341061919 -2.4014223521 0.1877167078 1.4538423373 -1.9570895243 0.0073192606 0.2394682597 -0.4873594705 -0.0110310827 0.1969951903 -0.2509358794 0.0554284579 0.2052737164 0.9117580372 -0.1612998265 -0.6724697896 -0.3883539499 0.0156075617 -0.2295730399 0.0751334208 -0.0337571578 0.0247205528 0.1411097524 -0.0201330143 -0.0340793356 -0.0422000308 0.2719603205 -1.0343657586 -0.6346337870 0.0704423853 0.7509713732 0.2757914589 0.0857849967 -0.1349488247 -0.0803437896 0.0270030475 0.0042326570 -0.1216130845 -0.0762100148 0.1506326756 -0.0648488050 0.0486529352 0.0586176291 delta von pred-step 0.644253088 step-norm of corrector 0.964653216 dstep is 0.0001333250 -0.0009378327 -0.0011344989 -0.0016630398 0.0035317230 -0.0002155309 0.0015348037 -0.0023883422 -0.0001822950 -0.0004635386 -0.0043252721 0.0031921129 0.0007598545 0.0108158383 -0.0068774101 -0.0181982006 0.0107465446 0.0002906463 0.0195123727 -0.1750074603 -0.0020106453 0.0047724392 -0.1763998511 0.0011811042 -0.0136438739 -0.1801067028 -0.0014201942 -0.0054891761 -0.0882960102 0.0015227162 -0.0076971452 -0.2012822929 0.0019848787 -0.0063357226 0.0888949733 -0.0000801673 0.0054789187 0.0947840391 -0.0016076339 -0.0006109239 0.0854779044 0.0025441195 -0.0051157018 -0.2054291361 -0.0002741835 0.0001133514 0.0426005057 0.0003700899 -0.0006294592 -0.0004731876 -0.0010315903 0.0011920770 0.0508189876 -0.0000895950 -0.0001334311 -0.0002852890 -0.0009686063 0.0011076533 dNewtonStep norm whould be: 0.780334018 +++++++++++++++++++++++++++++++++++++++ Step LA = 18 svd of hessian smallest SVD of hessian is 0.000510559256 Product of SVD of hessian is 3.85348715E-37 vector of singular values of hessian 1.2128655060 1.1691125310 0.8740080250 0.8351715253 0.7901740338 0.6839892158 0.6010674743 0.5471752937 0.5430570854 0.5302320164 0.5083860988 0.5010080636 0.4947287251 0.4745175970 0.4644811664 0.4320803391 0.4134125012 0.4098886368 0.4063329996 0.4006927492 0.3936143370 0.3944603035 0.3854554239 0.3795409243 0.3807504716 0.3756969447 0.3670865786 0.3602705248 0.3565161806 0.3529292238 0.3522207323 0.3394181619 0.3296691956 0.3032691410 0.2878482763 0.2393236358 0.2746061027 0.2770373445 0.2585301032 0.2634246981 0.2659087387 0.2117144612 0.2049557980 0.2052101803 0.1863718567 0.1811704277 0.1493722152 0.1384485900 0.1435305644 0.0976730646 0.0828847730 0.0625894700 0.0554065100 0.0251403320 0.0273929220 0.0143431159 0.0005105593 0.0028348675 0.0025119191 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00776164981 Product of SVD of ginv(i,i) is 2.31572365E-14 vector of singular values 2.6583117299 2.1664827834 1.6592677208 0.7939233580 0.3263229257 7.1138643656 5.3489821003 4.8036932080 4.1185100501 3.8158460939 3.6478822283 3.4004173518 3.1987663454 3.0833924066 2.9405401385 2.8195731870 2.7187347270 2.6428767609 2.3053784537 2.1247734047 1.9685419138 1.7367748051 1.4842227972 1.4192693365 1.1275397154 0.9693015640 0.9227472824 0.8450238425 0.7086437670 0.6687927331 0.6346542427 0.5714960680 0.5065558204 0.4874548720 0.4274483270 0.4173754805 0.4017150900 0.3166071308 0.2950663830 0.2783908008 0.2566121564 0.2514568992 0.2496545480 0.2368219423 0.2029007043 0.1955021931 0.1786252277 0.1604269743 0.1548223336 0.1242016884 0.0992386089 0.0848195756 0.0666243000 0.0530826295 0.0295976703 0.0077616498 0.0174252106 0.0189010587 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 18 ITall = 49+ 1 X is 1.0826381425 1.5071639363 108.6614713805 1.2301478787 120.5308971931 1.0810208664 108.8661723360 -52.9428905291 1.0802902621 113.4749402203 -174.8801444328 1.3556313595 115.4240250197 -114.3948961010 1.4566976133 127.9329265096 182.9429317974 1.5334907734 108.6961822803 101.1558673154 1.2327431014 118.7320954289 34.7445958066 1.0869157132 105.1431635799 -148.4821481657 0.9923505519 116.9281912451 -14.7936262400 1.5301097830 114.8970230039 -31.3705448279 1.0797273589 109.6810522093 -46.0664923088 1.0844160019 109.4758953138 -163.8866346541 1.0773302822 112.6585368053 73.1411185709 1.3450298498 118.3191950008 -149.8296626073 1.4547635669 122.8124018246 185.9375198227 1.0827453475 110.5311858600 120.2096172564 0.9899723604 119.4306668536 9.1220619279 1.0766858331 108.5792025552 0.5781718280 1.0816841114 110.6908277144 told is read 0.0001777521 -0.0020947237 -0.0017739074 -0.0012254570 0.0054632633 -0.0003304710 0.0025626646 -0.0035159723 -0.0002164381 -0.0007704398 -0.0066609052 0.0033420427 0.0041321942 0.0142413070 -0.0075712960 -0.0309839297 -0.0039528584 -0.0003974066 0.0415723102 -0.3242163077 -0.0027865005 0.0072251183 -0.0791856646 -0.0003919618 -0.0212889694 -0.3267027756 -0.0024565684 -0.0073207900 -0.1151195753 0.0032207233 -0.0164505300 -0.3575889927 0.0041630581 -0.0105827234 0.1079854078 -0.0005996578 0.0084296975 0.1150882413 -0.0024711219 -0.0021509013 0.1049207671 0.0031592627 -0.0092146546 -0.1173450437 -0.0010286776 -0.0001344230 0.0566259932 0.0006590403 -0.0011873486 0.0001881291 -0.0000490012 0.0002054894 0.0591019298 -0.0000398182 0.0005167239 0.0006159116 -0.0013133822 0.0020825358 Cartesian Rs * told = -0.58257034 energy= -492.627254 gradient is 0.0000045000 0.0000442000 -0.0000048000 0.0002099000 -0.0015282000 -0.0000113000 -0.0002079000 -0.0000881000 -0.0000938000 0.0002412000 -0.0004232000 -0.0000512000 -0.0020810000 0.0006795000 0.0005104000 0.0045633000 0.0007334000 0.0004485000 0.0029141000 0.0036434000 0.0000388000 -0.0001015000 0.0003632000 -0.0000295000 -0.0002042000 0.0001218000 -0.0002064000 0.0006484000 -0.0017368000 -0.0001084000 0.0008419000 -0.0000381000 -0.0000495000 0.0002342000 0.0003365000 -0.0000125000 -0.0003062000 0.0004473000 -0.0001826000 -0.0000200000 0.0000637000 -0.0001531000 0.0007677000 -0.0015421000 -0.0000827000 0.0000548000 0.0016317000 0.0000847000 -0.0000594000 -0.0000058000 -0.0001027000 0.0001271000 0.0002568000 -0.0000362000 0.0001355000 0.0000862000 -0.0004793000 0.0000305000 Diag of Hessian is 0.3777989000 0.3309309000 0.2554189000 0.8140172000 0.6452050000 0.3818486000 0.2586837000 0.2023703000 0.3808543000 0.2732861000 0.1922452000 0.5184736000 0.6945472000 0.1340674000 0.3925744000 0.5545836000 0.0566408000 0.3059770000 0.5670538000 0.3117853000 0.8022090000 0.6952139000 0.1677792000 0.3593032000 0.3286259000 0.2743011000 0.5393236000 0.3395374000 0.0481009000 0.3167785000 0.5910722000 0.3098883000 0.3845663000 0.2648920000 0.2061419000 0.3692498000 0.2744227000 0.2223016000 0.3910813000 0.2726020000 0.2047129000 0.5488301000 0.7201959000 0.1454102000 0.3883061000 0.4429995000 0.0538017000 0.3723231000 0.2983055000 0.2101286000 0.5489777000 0.3180656000 0.0401431000 0.3942076000 0.2933855000 0.2183692000 0.3751050000 0.2963756000 PES Cartesian grad norm 0.0078735237 projected Cart. grad norm 0.00759380207 ( point ) in bohr,radian 2.0458901648 2.8481278767 1.8965004457 2.3246432464 2.1036610064 2.0428339550 1.9000731513 -0.9240277553 2.0414533126 1.9805113253 -3.0522343167 2.5617727259 2.0145292725 -1.9965675844 2.7527603205 2.2328507893 3.1929565031 2.8978784027 1.8971062651 1.7655029424 2.3295475080 2.0722659930 0.6064075941 2.0539736042 1.8350943904 -2.5915023659 1.8752712975 2.0407819256 -0.2581974862 2.8914892550 2.0053313522 -0.5475192954 2.0403895794 1.9142954881 -0.8040119656 2.0492498331 1.9107148248 -2.8603613747 2.0358597597 1.9662623977 1.2765533377 2.5417387704 2.0650595211 -2.6150209296 2.7491055015 2.1434807741 3.2452219239 2.0460927530 1.9291331194 2.0980536137 1.8707771656 2.0844583644 0.1592100152 2.0346419270 1.8950645838 0.0100910020 2.0440873068 1.9319193954 ginv I,I is 1.9999999915 1.9999998953 0.8342012685 2.0000000757 0.7701072868 2.0000000952 0.8369591710 1.7407653346 1.9999999128 0.8634774015 1.0734181086 1.9999999696 0.6689879668 1.1102364578 1.9999999392 0.7430326037 0.7725853402 2.0000000010 0.5824604943 1.2253044118 1.9999998055 0.7491211660 1.4328924887 1.9999999391 0.8304052953 1.1364082414 1.9999999875 1.0620180411 2.0526220924 1.9999998762 0.6089289081 1.8965036986 1.9999998514 0.8337841357 1.4419086923 2.0000000970 0.8280067311 0.8640373283 2.0000000019 0.8526408639 1.3728787810 2.0000001064 0.6765472354 0.7572053235 2.0000000450 0.7293146240 0.6920456497 1.9999998202 0.8670631966 1.2402508701 1.9999999309 1.0877112262 2.3024000917 1.9999998778 0.8616789935 1.9346447661 1.0620331756 0.8690500015 gmat I,I is 0.5850220480 0.8642034136 1.8080450648 0.6193369872 1.8878407635 0.8311881967 2.7367103267 2.1567379307 0.8112470776 2.7352269733 1.7292673381 1.5257384044 17.9722334148 3.1081621754 2.4490557237 25.2096596446 15.6925331424 4.3309552206 69.9592996377 26.6346328287 0.9395647048 5.0758710870 3.8145158199 0.9537549400 3.8572953553 3.5374811579 0.9266864698 3.2044942578 2.5751551228 2.9085029993 30.8288819314 21.4204882755 0.9297427361 3.6328500616 3.0793018661 0.9032729835 3.6619105842 3.2430499275 0.8692087929 3.8047588281 3.1952960201 3.4824043749 41.8856520284 20.1354878153 3.4103876935 21.6280392353 17.0718398552 0.9062026070 3.7365155947 3.3040656670 0.9203650455 3.2700442515 2.4149471206 0.8678494551 3.9175466145 3.3578660096 4.6475558316 3.7814293807 ginv*gmat I,I is 1.0000000001 1.0000000000 1.0000000000 1.0000000001 1.0000000001 1.0000000000 1.0000000003 0.9999999999 1.0000000000 0.9999999999 1.0000000001 1.0000000000 1.0000000007 0.9999999997 1.0000000000 0.9999999988 1.0000000002 0.9999999999 0.9999999967 0.9999999995 0.9999999999 1.0000000002 0.9999999998 0.9999999998 1.0000000002 1.0000000002 1.0000000001 0.9999999999 1.0000000002 1.0000000000 1.0000000003 0.9999999991 1.0000000001 1.0000000000 1.0000000001 1.0000000000 0.9999999999 0.9999999999 0.9999999999 0.9999999995 1.0000000002 0.9999999999 1.0000000005 0.9999999999 1.0000000002 0.9999999999 1.0000000006 0.9999999999 0.9999999997 1.0000000001 0.9999999999 1.0000000001 1.0000000000 0.9999999999 1.0000000001 0.9999999998 0.9999999998 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 0.0000000001 -0.0000000001 0.0000000001 -0.0000000002 -0.0000000006 0.0000000001 0.0000000001 0.0000000006 1.0000000002 -0.0000000006 0.0000000006 -0.0000000006 0.0000000000 -0.0000000003 -0.0000000001 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 -0.0000000002 0.0000000000 0.0000000000 0.0000000015 0.0000000006 -0.0000000001 0.0000000002 -0.0000000002 0.0000000001 -0.0000000002 -0.0000000002 0.0000000001 0.0000000002 0.0000000002 -0.0000000002 -0.0000000015 -0.0000000003 -0.0000000003 0.0000000004 -0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 0.0000000000 -0.0000000003 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 -0.0000000001 -0.0000000002 PES full grad-metric norm 0.0027496204 metric norm of rsel befor normalization 2.11770118 rgeq(I,I) is -0.1136950786 -0.1274182648 0.0205186404 -0.2605017482 -0.0873853380 -0.1246910488 0.1261901597 -0.0479728356 -0.1185353207 -0.0232807581 -0.0187810649 -0.1765694562 0.1796078058 -0.0031084412 -0.0860916899 0.0154521968 -0.0240258631 -0.0656060831 0.0012287847 -0.0745122494 -0.1716327993 -0.0176490322 -0.0317843763 -0.1156827704 -0.0039877729 -0.0027122205 -0.1744369216 -0.0124860168 -0.0194974148 -0.0822515119 -0.0191292622 0.0989806051 -0.1129913044 0.0392007987 -0.0697396284 -0.1067320284 0.0112027550 -0.0814017311 -0.1136424785 -0.0513829486 -0.0030965658 -0.1045114196 0.0163094275 0.0122876235 -0.0954504135 0.0050651539 -0.0232872550 -0.1233613110 -0.0445886064 0.0113065825 -0.1714999689 0.0005678483 0.0044050336 -0.1246673928 -0.0399143058 -0.1166727111 -0.1237789545 projected rgnorm 0.00335009919 tang is -0.0000263948 0.0021817631 -0.0003077398 0.0016375937 -0.0063535792 0.0002481100 -0.0011013935 0.0033706578 -0.0000479730 0.0013535833 0.0037541243 -0.0034529378 -0.0046959808 -0.0082346023 0.0084635559 0.0342692467 -0.0156470647 0.0002877779 -0.0300119556 0.2591518048 0.0039903746 -0.0155270806 0.1550131970 -0.0002606455 0.0088315270 0.2493196002 0.0021197189 0.0071106489 0.0631766126 -0.0052373592 0.0188026675 0.2649246200 -0.0021945255 0.0081175601 -0.0835551914 0.0003536208 -0.0115201550 -0.0872773147 0.0009351153 0.0070259447 -0.0829836679 -0.0051883942 0.0168619353 0.1842367375 0.0009173899 -0.0010634723 -0.0367053419 -0.0005445098 0.0004299329 -0.0000945450 0.0003128427 -0.0001689829 -0.0415884917 0.0000058721 -0.0005971302 -0.0002823653 0.0003799498 -0.0014478824 tang*gmat*told is -0.854569877 tcov is 0.0001106398 0.0018264157 0.0032999038 0.0009685835 0.0101988492 -0.1207889767 0.3034428608 0.2673702782 0.0819146849 -0.1800995159 0.0463500933 -0.0957223304 -0.2453054774 -0.4112949231 -0.0391795236 0.5517322103 -1.5724779283 0.0610261605 0.5415539877 -1.9936219135 -0.0157677876 0.2551822565 -0.9863131838 -0.0356574562 0.2768798056 -0.1900071661 0.0357864081 0.2726767525 0.7098577171 -0.0019055290 -1.0384651470 0.3226617624 0.0121464712 -0.1128516690 0.1197004065 -0.0506097605 0.1609177499 -0.0046789621 0.0397687322 -0.0612774612 -0.1002698675 0.0525730798 -0.3143023331 -2.4152137370 -0.0132250808 -0.0419492098 -0.2065667636 0.0841324026 -0.0378648204 -0.3897729400 0.0339240786 0.0418177788 -0.5006031479 -0.0719220472 0.1125282318 -0.3991697451 -0.1233331710 -0.0380583464 delta von pred-step 0.153974774 step-norm of corrector 0.24113743 dstep is 0.0000023771 -0.0002769114 0.0002001552 -0.0004180950 0.0006676610 -0.0000544480 -0.0000096100 -0.0004500968 0.0000170633 -0.0001518626 -0.0001606424 0.0008122350 0.0004591709 -0.0001004820 -0.0012093480 -0.0040210769 -0.0034958608 -0.0002569419 0.0013943092 0.0018290306 -0.0009880399 0.0058215524 -0.0401798674 0.0001436751 0.0030643564 0.0074544863 -0.0000146659 -0.0016516975 0.0062092502 0.0015960764 -0.0035254132 0.0106532757 -0.0003200524 -0.0000115345 0.0012460736 -0.0001481759 0.0022777889 0.0000606406 0.0001290266 -0.0021836401 0.0014536573 0.0017258404 -0.0057479999 -0.0406316634 -0.0000867635 0.0008161135 0.0018100764 0.0001788083 -0.0003310752 0.0003486495 -0.0000854252 0.0000611673 -0.0048699858 -0.0000278497 0.0002895872 0.0006496685 0.0003036191 0.0005678954 dNewtonStep norm whould be: 1.6488365 +++++++++++++++++++++++++++++++++++++++ Step LA = 18 svd of hessian smallest SVD of hessian is 0.000530172581 Product of SVD of hessian is 4.7367758E-37 vector of singular values of hessian 1.2348920262 1.1791277603 0.8828240086 0.8370173860 0.7937785374 0.6928672689 0.6010660214 0.5468859146 0.5428189000 0.5295873506 0.5074805500 0.5001153631 0.4948131100 0.4735509576 0.4636201952 0.4328022966 0.4132915707 0.4097610335 0.4063322116 0.4010103074 0.3936179487 0.3944227038 0.3857520140 0.3795835602 0.3805440843 0.3760107087 0.3670998269 0.3605876323 0.3562577624 0.3529288471 0.3522301907 0.3402126900 0.3305083884 0.3018632234 0.2890282685 0.2393844957 0.2745388660 0.2770097314 0.2584054913 0.2635759416 0.2657669368 0.2120334276 0.2047184124 0.2048231562 0.1861405934 0.1812395870 0.1384118233 0.1493720363 0.1440646785 0.0975304178 0.0827941953 0.0611343943 0.0549509791 0.0250268335 0.0270414025 0.0146059099 0.0005301726 0.0032856105 0.0025341542 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00771218523 Product of SVD of ginv(i,i) is 2.46166852E-14 vector of singular values 2.6588715411 2.1664883720 1.6587833966 0.7942588460 0.3264261237 7.0820451607 5.3499523949 4.7885121013 4.1217591869 3.8170879043 3.6461583447 3.3990292729 3.2011997016 3.0806994665 2.9427956351 2.8175471099 2.7212763239 2.6364011659 2.3065796804 2.1206936109 1.9725785373 1.7374142121 1.4857941073 1.4195831099 1.1287054109 0.9718420409 0.9229695760 0.8442052564 0.7096360382 0.6680917993 0.6329993027 0.5729014510 0.5070625156 0.4872593634 0.4273282787 0.4178362641 0.4021989075 0.3159541042 0.2951903545 0.2783426964 0.2565661653 0.2514491761 0.2498180520 0.2366489461 0.2042338349 0.1956694503 0.1796451376 0.1633375346 0.1579737358 0.1237015190 0.0993950028 0.0848615939 0.0661853022 0.0539373523 0.0295322410 0.0077121852 0.0176392929 0.0189220720 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 18 ITall = 49+ 2 X is 1.0826394004 1.5070174011 108.6729394300 1.2299266324 120.5691513508 1.0809920538 108.8656217234 -52.9686791764 1.0802992916 113.4662391347 -174.8893485656 1.3560611756 115.4503335761 -114.4006532934 1.4560576541 127.7025357725 182.7426337257 1.5333548056 108.7760703123 101.2606630488 1.2322202533 119.0656458144 32.4424589830 1.0869917428 105.3187382707 -148.0550375647 0.9923427910 116.8335559518 -14.4378624079 1.5309543900 114.6950317055 -30.7601570931 1.0795579945 109.6803913319 -45.9950975507 1.0843375906 109.6064030062 -163.8831602014 1.0773985601 112.5334234413 73.2244069971 1.3459431249 117.9898588636 -152.1576854375 1.4547176537 122.8591616817 186.0412295637 1.0828399688 110.5122166486 120.2295934006 0.9899271553 119.4341714813 8.8430322934 1.0766710957 108.5957946821 0.6153950900 1.0818447797 110.7233657221 told is read 0.0000263948 -0.0021817631 0.0003077398 -0.0016375937 0.0063535792 -0.0002481100 0.0011013935 -0.0033706578 0.0000479730 -0.0013535833 -0.0037541243 0.0034529378 0.0046959808 0.0082346023 -0.0084635559 -0.0342692467 0.0156470647 -0.0002877779 0.0300119556 -0.2591518048 -0.0039903746 0.0155270806 -0.1550131970 0.0002606455 -0.0088315270 -0.2493196002 -0.0021197189 -0.0071106489 -0.0631766126 0.0052373592 -0.0188026675 -0.2649246200 0.0021945255 -0.0081175601 0.0835551914 -0.0003536208 0.0115201550 0.0872773147 -0.0009351153 -0.0070259447 0.0829836679 0.0051883942 -0.0168619353 -0.1842367375 -0.0009173899 0.0010634723 0.0367053419 0.0005445098 -0.0004299329 0.0000945450 -0.0003128427 0.0001689829 0.0415884917 -0.0000058721 0.0005971302 0.0002823653 -0.0003799498 0.0014478824 Cartesian Rs * told = -0.446412438 energy= -492.627201 gradient is 0.0000006000 0.0000060000 0.0000020000 0.0000077000 0.0000313000 -0.0000195000 -0.0002155000 -0.0001039000 -0.0001018000 0.0002225000 -0.0004630000 -0.0001633000 -0.0005754000 0.0008837000 0.0000523000 0.0007558000 0.0002466000 0.0000946000 0.0034803000 0.0024411000 0.0000091000 0.0002208000 0.0000372000 -0.0000695000 -0.0001164000 -0.0000079000 -0.0000016000 -0.0003703000 -0.0011076000 -0.0001385000 -0.0009909000 0.0017704000 -0.0000524000 -0.0000117000 0.0003760000 -0.0000901000 0.0000383000 -0.0000637000 0.0001155000 -0.0002407000 0.0000531000 0.0001111000 -0.0008042000 -0.0014366000 -0.0000223000 0.0004125000 0.0017025000 0.0001132000 -0.0001357000 0.0000288000 0.0000065000 0.0000330000 -0.0000166000 -0.0000654000 0.0001620000 0.0001558000 -0.0003720000 0.0001155000 Diag of Hessian is 0.3777840000 0.3311136000 0.2554257000 0.8149629000 0.6492946000 0.3819314000 0.2586236000 0.2023164000 0.3808166000 0.2733173000 0.1922290000 0.5178666000 0.6990923000 0.1337078000 0.3944844000 0.5722973000 0.0553169000 0.3065793000 0.5754773000 0.3086649000 0.8045033000 0.6942181000 0.1651294000 0.3592029000 0.3275872000 0.2721996000 0.5394175000 0.3392222000 0.0472917000 0.3157444000 0.6095183000 0.3101046000 0.3849867000 0.2651204000 0.2062099000 0.3692427000 0.2740270000 0.2223710000 0.3910953000 0.2738920000 0.2052739000 0.5461872000 0.7265819000 0.1464240000 0.3883748000 0.4421616000 0.0535775000 0.3720715000 0.2985193000 0.2102994000 0.5492277000 0.3185112000 0.0396327000 0.3942342000 0.2931977000 0.2182013000 0.3747246000 0.2965292000 PES Cartesian grad norm 0.00565851434 projected Cart. grad norm 0.00512269197 ( point ) in bohr,radian 2.0458925419 2.8478509652 1.8967006009 2.3242251514 2.1043286674 2.0427795071 1.9000635413 -0.9244778521 2.0414703759 1.9803594628 -3.0523949591 2.5625849609 2.0149884434 -1.9966680664 2.7515509726 2.2288297124 3.1894606423 2.8976214608 1.8985005743 1.7673319730 2.3285594680 2.0780875455 0.5662277267 2.0541172794 1.8381587469 -2.5840478797 1.8752566315 2.0391302282 -0.2519882360 2.8930853314 2.0018059389 -0.5368660197 2.0400695270 1.9142839536 -0.8027658920 2.0491016572 1.9129926137 -2.8603007341 2.0359887862 1.9640787576 1.2780069949 2.5434646107 2.0593115211 -2.6556525931 2.7490187381 2.1442968876 3.2470320003 2.0462715614 1.9288020442 2.0984022632 1.8706917403 2.0845195317 0.1543400294 2.0346140774 1.8953541710 0.0107406705 2.0443909260 1.9324872907 ginv I,I is 1.9999998649 2.0000000695 0.8343236587 1.9999999854 0.7705047008 1.9999999643 0.8370433735 1.7423157617 2.0000000313 0.8634815764 1.0739948066 1.9999999131 0.6689305848 1.1104677116 1.9999998974 0.7421917959 0.7683793442 2.0000000206 0.5831084599 1.2168960495 1.9999998475 0.7510600593 1.4547167421 2.0000001479 0.8316514534 1.1324526612 2.0000001139 1.0611622479 2.0496992011 2.0000000013 0.6080811534 1.8806683697 1.9999999539 0.8336222682 1.4373132228 1.9999999744 0.8284819400 0.8643181357 2.0000001440 0.8515508776 1.3651191354 1.9999999771 0.6747181409 0.7463938118 1.9999999057 0.7290071951 0.6916909323 1.9999999372 0.8668791649 1.2400836474 2.0000001550 1.0872351837 2.2884243959 2.0000001622 0.8618121696 1.9364855081 1.0783236642 0.8690980877 gmat I,I is 0.5850595881 0.8642661932 1.8077317273 0.6194218614 1.8865636393 0.8307645803 2.7358634397 2.1571004057 0.8116487914 2.7363091319 1.7275792902 1.5305204998 18.0359985922 3.1058766889 2.4502962588 25.3362824352 15.6339987444 4.3001523027 69.7582233805 26.4574811263 0.9393658738 5.0651718766 3.7735044410 0.9531838156 3.8579117037 3.5253530349 0.9268665642 3.2049607313 2.5740009757 2.9130820835 31.0014763660 21.3909011569 0.9296813534 3.6314417610 3.0795099315 0.9037984731 3.6630540076 3.2316983176 0.8691207456 3.8059386907 3.2030685438 3.4790616205 42.2443754689 20.1839616510 3.3772922262 21.7896971801 16.7851154267 0.9038557027 3.7293425897 3.2841462180 0.9197058625 3.2685509390 2.4087698639 0.8673256720 3.9140241563 3.3228279166 4.3261940479 3.7750807128 ginv*gmat I,I is 1.0000000000 1.0000000000 0.9999999999 1.0000000001 0.9999999999 1.0000000000 0.9999999998 0.9999999999 1.0000000000 1.0000000000 1.0000000001 0.9999999998 1.0000000001 0.9999999999 1.0000000002 0.9999999990 1.0000000001 1.0000000002 0.9999999980 0.9999999989 1.0000000000 0.9999999999 1.0000000004 1.0000000000 1.0000000001 1.0000000002 1.0000000001 0.9999999998 1.0000000001 1.0000000002 1.0000000007 1.0000000009 1.0000000000 1.0000000003 1.0000000001 1.0000000001 1.0000000000 0.9999999999 1.0000000000 0.9999999999 1.0000000001 1.0000000002 1.0000000007 1.0000000011 1.0000000001 0.9999999982 1.0000000004 1.0000000001 1.0000000003 1.0000000003 1.0000000000 1.0000000002 1.0000000001 0.9999999999 1.0000000001 0.9999999999 1.0000000002 0.9999999997 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000002 0.0000000002 0.0000000009 -0.0000000002 -0.0000000001 -0.0000000010 1.0000000001 -0.0000000001 -0.0000000013 -0.0000000010 -0.0000000001 0.0000000001 0.0000000002 0.0000000001 0.0000000000 0.0000000003 0.0000000000 0.0000000002 0.0000000001 -0.0000000002 0.0000000008 -0.0000000006 0.0000000000 0.0000000002 -0.0000000001 0.0000000000 -0.0000000003 0.0000000002 -0.0000000001 0.0000000000 0.0000000000 -0.0000000001 0.0000000003 0.0000000016 0.0000000000 -0.0000000002 -0.0000000007 -0.0000000001 0.0000000000 0.0000000002 0.0000000001 -0.0000000001 0.0000000002 0.0000000000 -0.0000000001 0.0000000001 0.0000000001 0.0000000000 PES full grad-metric norm 0.00113952883 metric norm of rsel befor normalization 2.12104529 rgeq(I,I) is -0.1137653620 -0.1275067475 0.0204972574 -0.2605463592 -0.0889311703 -0.1247165520 0.1263395252 -0.0479584070 -0.1185476264 -0.0233260915 -0.0187828741 -0.1766961325 0.1811514632 -0.0032069823 -0.0862775713 0.0136008777 -0.0235319609 -0.0647122970 0.0013017391 -0.0716420766 -0.1719082110 -0.0162717242 -0.0332846245 -0.1156243479 -0.0039636065 -0.0026108485 -0.1740572528 -0.0121521222 -0.0187644281 -0.0819098753 -0.0195526904 0.0996087859 -0.1130632528 0.0387893179 -0.0694146536 -0.1067250925 0.0114134124 -0.0816224117 -0.1137236920 -0.0508899811 -0.0031796840 -0.1039175956 0.0148108476 0.0124143812 -0.0955167389 0.0054763527 -0.0233073821 -0.1232608052 -0.0445862470 0.0109896254 -0.1715078642 0.0002423676 0.0040399977 -0.1247145159 -0.0398826082 -0.1162505364 -0.1238423186 projected rgnorm 0.000193621455 tang is -0.0000247514 0.0020343116 -0.0001365162 0.0016214630 -0.0060308058 0.0002607747 -0.0011346345 0.0032869355 -0.0000663867 0.0011810766 0.0038843989 -0.0030375299 -0.0043707688 -0.0082457370 0.0083800549 0.0313838868 -0.0088731633 0.0003989515 -0.0284640238 0.2387660291 0.0040537348 -0.0164405970 0.1628652023 -0.0001674495 0.0078589430 0.2275737192 0.0018610007 0.0062706411 0.0590710632 -0.0055571328 0.0174055710 0.2411854153 -0.0020756670 0.0074373351 -0.0820187073 0.0004021910 -0.0111306521 -0.0850575256 0.0010121619 0.0068339177 -0.0816053245 -0.0054064355 0.0174474998 0.1877521668 0.0008653104 -0.0012613684 -0.0325501189 -0.0005417268 0.0004131957 -0.0001109601 0.0001909450 -0.0001243943 -0.0340424984 0.0000228651 -0.0005931280 -0.0002983323 0.0003305295 -0.0014720833 tang*gmat*told is -0.995960298 tcov is 0.0000546111 0.0016452375 0.0028625612 0.0008635510 0.0095628696 -0.1248740772 0.3040789607 0.2594150368 0.0815944871 -0.1825665851 0.0260690817 -0.1236874151 -0.3771793450 -0.3455440580 -0.0401108497 0.7368044394 -1.5645931308 0.0615478134 0.6548258710 -1.8909730165 -0.0161623119 0.2680928178 -1.0272445034 -0.0432956239 0.2724263465 -0.1826000178 0.0351073026 0.2528008405 0.6471107288 0.0116908942 -1.1350180925 0.4518874543 0.0117942916 -0.1050476076 0.1531227919 -0.0573908370 0.1770153863 -0.0066317745 0.0497748032 -0.0651585655 -0.0965283136 0.0448078016 -0.2915465327 -2.6684979172 -0.0140818505 -0.0809526807 -0.1633816620 0.0914709453 -0.0373378296 -0.4176588461 0.0352173950 0.0431271919 -0.5467937263 -0.0741779904 0.1186578161 -0.4147547633 -0.1444729808 -0.0371156652 delta von pred-step 0.0188280193 step-norm of corrector 0.0300874655 dstep is 0.0000008919 -0.0000857162 -0.0000394874 -0.0000568385 0.0002136170 -0.0000097445 0.0000886373 -0.0000975218 0.0000020296 -0.0000425126 -0.0001881747 0.0000939359 0.0001608393 0.0003304894 -0.0001415301 -0.0010897601 -0.0006199007 -0.0000279666 0.0009250815 -0.0088315975 -0.0001031958 0.0003301673 -0.0012786779 -0.0000777183 -0.0003867651 -0.0084757868 -0.0000423686 -0.0000800512 -0.0017488967 0.0001745794 -0.0005837064 -0.0089716076 0.0000931435 -0.0002956616 0.0023529183 -0.0000182670 0.0003460177 0.0023930596 -0.0000316652 -0.0001256885 0.0022970308 0.0001286517 -0.0003492190 -0.0010453502 -0.0000233400 0.0000392385 -0.0000065971 0.0000326150 -0.0000638827 0.0000198515 0.0000107618 -0.0000297435 -0.0002846873 -0.0000054003 0.0000210103 0.0000957786 0.0000596730 0.0000514058 dNewtonStep norm whould be: 1.7217217 +++++++++++++++++++++++++++++++++++++++ Step LA = 18 svd of hessian smallest SVD of hessian is 0.000532209186 Product of SVD of hessian is 4.54504105E-37 vector of singular values of hessian 1.2329888538 1.1783996397 0.8828170067 0.8370825018 0.7935545996 0.6925349785 0.6010423756 0.5468066745 0.5427555669 0.5296001647 0.5070830599 0.5001660343 0.4948172749 0.4733844415 0.4635621363 0.4326655121 0.4132843734 0.4097875677 0.4063281987 0.4010000547 0.3936134973 0.3944130774 0.3857607458 0.3795812652 0.3805059900 0.3760036537 0.3671162749 0.3605035204 0.3562047473 0.3529221786 0.3522373836 0.3399070995 0.3306102654 0.3017473254 0.2890084157 0.2393008145 0.2745318613 0.2770168694 0.2583928714 0.2636086833 0.2657334880 0.2119982886 0.2046377265 0.2047943079 0.1862117640 0.1812589864 0.1383945343 0.1494298642 0.1441029280 0.0975413773 0.0827903897 0.0609354527 0.0549226537 0.0250195533 0.0270300768 0.0145162099 0.0005322092 0.0031936413 0.0025045936 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00772219119 Product of SVD of ginv(i,i) is 2.45678137E-14 vector of singular values 2.6590100672 2.1664812613 1.6586645647 0.7943250860 0.3264490797 7.0639960213 5.3538716367 4.7935683628 4.1215344752 3.8171415081 3.6450444001 3.3992332055 3.2012835297 3.0804698720 2.9438934407 2.8172150467 2.7212091536 2.6351706598 2.3058318967 2.1216869741 1.9725966838 1.7374453325 1.4861171554 1.4189561461 1.1286679335 0.9720172883 0.9230889673 0.8440133357 0.7096725295 0.6683391478 0.6329957957 0.5728882688 0.5072035926 0.4873781515 0.4273745605 0.4177847837 0.4021394278 0.3157499682 0.2951462790 0.2785063044 0.2565778188 0.2514481600 0.2498310894 0.2367032939 0.2042538356 0.1955989432 0.1797507277 0.1633311428 0.1580738857 0.1234286713 0.0993454212 0.0848520010 0.0661902887 0.0539628293 0.0295110488 0.0077221912 0.0176413117 0.0189034085 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 18 ITall = 49+ 3 X is 1.0826398724 1.5069720420 108.6706769713 1.2298965548 120.5813907061 1.0809868973 108.8707002684 -52.9742667632 1.0803003656 113.4638033406 -174.9001301792 1.3561108843 115.4595489913 -114.3817176436 1.4559827596 127.6400971192 182.7071160293 1.5333400063 108.8290735783 100.7546497868 1.2321656445 119.0845630076 32.3691961373 1.0869506161 105.2965782609 -148.5406643768 0.9923203705 116.8289693575 -14.5380668049 1.5310467734 114.6615877928 -31.2741923442 1.0796072839 109.6634511675 -45.8602852637 1.0843279241 109.6262283580 -163.7460479866 1.0773818036 112.5262220183 73.3560171686 1.3460112044 117.9698500884 -152.2175795905 1.4547053027 122.8614098811 186.0408515759 1.0828572279 110.5085564406 120.2307308053 0.9899328502 119.4324673026 8.8267209103 1.0766682380 108.5969984821 0.6208828006 1.0818763573 110.7263110548 told is read 0.0000247514 -0.0020343116 0.0001365162 -0.0016214630 0.0060308058 -0.0002607747 0.0011346345 -0.0032869355 0.0000663867 -0.0011810766 -0.0038843989 0.0030375299 0.0043707688 0.0082457370 -0.0083800549 -0.0313838868 0.0088731633 -0.0003989515 0.0284640238 -0.2387660291 -0.0040537348 0.0164405970 -0.1628652023 0.0001674495 -0.0078589430 -0.2275737192 -0.0018610007 -0.0062706411 -0.0590710632 0.0055571328 -0.0174055710 -0.2411854153 0.0020756670 -0.0074373351 0.0820187073 -0.0004021910 0.0111306521 0.0850575256 -0.0010121619 -0.0068339177 0.0816053245 0.0054064355 -0.0174474998 -0.1877521668 -0.0008653104 0.0012613684 0.0325501189 0.0005417268 -0.0004131957 0.0001109601 -0.0001909450 0.0001243943 0.0340424984 -0.0000228651 0.0005931280 0.0002983323 -0.0003305295 0.0014720833 Cartesian Rs * told = -0.408338679 energy= -492.627231 gradient is -0.0000013000 0.0000022000 0.0000011000 -0.0000039000 -0.0000031000 -0.0000197000 -0.0002183000 -0.0001023000 -0.0001027000 0.0002247000 -0.0004785000 -0.0001544000 -0.0006333000 0.0009052000 0.0000932000 0.0008387000 0.0002297000 0.0000870000 0.0036159000 0.0024413000 0.0000111000 0.0002314000 -0.0000097000 -0.0000827000 -0.0001248000 -0.0000067000 0.0000101000 -0.0004013000 -0.0011188000 -0.0001200000 -0.0009186000 0.0018544000 -0.0000563000 -0.0000153000 0.0003926000 -0.0000951000 0.0000525000 -0.0000819000 0.0001129000 -0.0002193000 0.0000770000 0.0001276000 -0.0008605000 -0.0013889000 -0.0000171000 0.0004299000 0.0017201000 0.0001195000 -0.0001525000 0.0000235000 0.0000203000 0.0000209000 -0.0000379000 -0.0000688000 0.0001655000 0.0001721000 -0.0003485000 0.0001194000 Diag of Hessian is 0.3777815000 0.3311649000 0.2554270000 0.8151892000 0.6488362000 0.3819468000 0.2586189000 0.2023005000 0.3808120000 0.2733041000 0.1922258000 0.5177006000 0.6985197000 0.1338052000 0.3945180000 0.5706405000 0.0554450000 0.3065575000 0.5745100000 0.3082064000 0.8047623000 0.6936990000 0.1648743000 0.3593277000 0.3276230000 0.2720784000 0.5394894000 0.3390463000 0.0471233000 0.3156895000 0.6087210000 0.3106209000 0.3848487000 0.2650456000 0.2062531000 0.3692671000 0.2739473000 0.2222622000 0.3911572000 0.2739012000 0.2054060000 0.5460011000 0.7268167000 0.1465331000 0.3883955000 0.4420985000 0.0535851000 0.3720257000 0.2985550000 0.2103315000 0.5492104000 0.3185526000 0.0396062000 0.3942402000 0.2931747000 0.2181852000 0.3746551000 0.2965570000 PES Cartesian grad norm 0.00578760131 projected Cart. grad norm 0.00524159283 ( point ) in bohr,radian 2.0458934339 2.8477652489 1.8966611135 2.3241683130 2.1045422845 2.0427697627 1.9001521786 -0.9245753738 2.0414724055 1.9803169501 -3.0525831338 2.5626788967 2.0151492828 -1.9963375770 2.7514094424 2.2277399523 3.1888407415 2.8975934941 1.8994256558 1.7585003755 2.3284562723 2.0784177128 0.5649490488 2.0540395612 1.8377719817 -2.5925236665 1.8752142629 2.0390501770 -0.2537371326 2.8932599108 2.0012222325 -0.5458376273 2.0401626705 1.9139882920 -0.8004129738 2.0490833902 1.9133386314 -2.8579076745 2.0359571210 1.9639530690 1.2803040257 2.5435932623 2.0589623021 -2.6566979433 2.7489953981 2.1443361261 3.2470254032 2.0463041763 1.9287381615 2.0984221146 1.8707025021 2.0844897882 0.1540553420 2.0346086771 1.8953751813 0.0108364491 2.0444505990 1.9325386965 ginv I,I is 1.9999999579 2.0000000106 0.8343286296 1.9999998791 0.7706015817 1.9999999426 0.8370955847 1.7429160722 2.0000001304 0.8634861118 1.0741431616 2.0000000802 0.6689621900 1.1106502710 2.0000001498 0.7419546420 0.7672065770 2.0000000950 0.5833648720 1.2192000691 2.0000001968 0.7511905620 1.4569313760 2.0000000104 0.8315908451 1.1286674053 1.9999999658 1.0611334403 2.0496138743 1.9999999359 0.6079452165 1.8736788084 2.0000000700 0.8334431348 1.4365639592 2.0000001063 0.8285656426 0.8645656023 2.0000001042 0.8514917789 1.3634668635 2.0000001250 0.6746025843 0.7460799331 2.0000001707 0.7289832263 0.6916657607 1.9999998295 0.8668462309 1.2400124784 1.9999998408 1.0871747379 2.2874484624 1.9999999676 0.8618275877 1.9365767199 1.0782229176 0.8690884831 gmat I,I is 0.5850587403 0.8642775798 1.8077300031 0.6194499626 1.8862314178 0.8309575838 2.7363620089 2.1562952856 0.8113666914 2.7360067566 1.7274433766 1.5269842191 18.0091843715 3.1061612213 2.4493175086 25.2872169250 15.6522084526 4.2996612306 69.7097461184 26.4392953425 0.9393693758 5.0646507779 3.7715677551 0.9531863012 3.8580538840 3.5255445315 0.9269432790 3.2039323674 2.5738587500 2.9134097348 31.0330811721 21.3974080403 0.9296750596 3.6323707808 3.0811070147 0.9039066059 3.6623490124 3.2310727109 0.8691794425 3.8063157911 3.2032230670 3.4782865050 42.2431968522 20.1881734895 3.3782491136 21.7823386555 16.7861259960 0.9038089505 3.7296980533 3.2843146087 0.9196872863 3.2686115184 2.4089189328 0.8673020966 3.9139464792 3.3227976453 4.3291892325 3.7762275507 ginv*gmat I,I is 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000001 0.9999999999 1.0000000001 0.9999999998 1.0000000001 0.9999999998 0.9999999999 0.9999999998 1.0000000004 0.9999999998 0.9999999998 0.9999999997 0.9999999993 1.0000000000 0.9999999988 1.0000000011 1.0000000000 0.9999999999 1.0000000001 1.0000000000 1.0000000001 1.0000000002 1.0000000000 0.9999999999 1.0000000000 1.0000000000 0.9999999993 1.0000000023 1.0000000000 0.9999999996 1.0000000001 1.0000000000 1.0000000000 1.0000000002 0.9999999999 1.0000000000 1.0000000004 0.9999999998 1.0000000021 0.9999999981 1.0000000001 0.9999999984 0.9999999996 1.0000000000 1.0000000000 1.0000000001 0.9999999999 0.9999999999 1.0000000000 0.9999999999 1.0000000001 1.0000000002 1.0000000001 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000002 0.0000000002 0.0000000001 0.0000000003 -0.0000000002 0.0000000003 0.0000000013 -0.0000000003 0.0000000001 -0.0000000012 0.9999999993 0.0000000002 0.0000000015 -0.0000000002 0.0000000000 0.0000000003 0.0000000001 0.0000000000 0.0000000001 -0.0000000001 0.0000000000 0.0000000001 0.0000000002 -0.0000000001 -0.0000000012 0.0000000001 0.0000000001 -0.0000000002 -0.0000000001 0.0000000000 0.0000000000 -0.0000000003 0.0000000000 -0.0000000002 -0.0000000003 0.0000000002 -0.0000000003 -0.0000000006 0.0000000001 0.0000000004 -0.0000000003 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 -0.0000000003 0.0000000000 0.0000000001 -0.0000000001 0.0000000000 0.0000000001 PES full grad-metric norm 0.00115569292 metric norm of rsel befor normalization 2.12353311 rgeq(I,I) is -0.1137498438 -0.1275287974 0.0204984674 -0.2607203292 -0.0890274614 -0.1247130177 0.1263850821 -0.0479385398 -0.1185546945 -0.0233668598 -0.0188027415 -0.1766165591 0.1812316018 -0.0033040265 -0.0864921387 0.0134198907 -0.0233778937 -0.0647296605 0.0013295899 -0.0714510062 -0.1719756853 -0.0162778031 -0.0333404999 -0.1155746985 -0.0039708546 -0.0026975199 -0.1739620665 -0.0123155942 -0.0188019509 -0.0818858975 -0.0196453131 0.0991656454 -0.1130045457 0.0386770085 -0.0694773207 -0.1067383372 0.0115214882 -0.0815830999 -0.1137305304 -0.0509364383 -0.0031904965 -0.1038754612 0.0147876025 0.0124281310 -0.0955202242 0.0054843107 -0.0233070960 -0.1232444719 -0.0445853734 0.0109753510 -0.1714950728 0.0002388342 0.0040276459 -0.1247179770 -0.0398844901 -0.1162277988 -0.1238891145 projected rgnorm 1.58379186E-05 tang is -0.0000195738 0.0020608604 -0.0001995460 0.0016155459 -0.0061220464 0.0002585514 -0.0011112772 0.0032901884 -0.0000808671 0.0012183482 0.0038162062 -0.0029758029 -0.0044728937 -0.0080712582 0.0083840476 0.0317881251 -0.0094124542 0.0003822693 -0.0281076870 0.2396306309 0.0040556671 -0.0164687015 0.1625960441 -0.0001438384 0.0075485302 0.2281079585 0.0018544292 0.0059604479 0.0575117922 -0.0055707030 0.0175395535 0.2412997930 -0.0020592680 0.0074707902 -0.0808283295 0.0003933685 -0.0112580255 -0.0837902475 0.0009639908 0.0069887365 -0.0804617020 -0.0053904742 0.0174148348 0.1868810071 0.0008638804 -0.0012511963 -0.0316279887 -0.0005362668 0.0003871966 -0.0001221130 0.0001907492 -0.0001317562 -0.0334451874 0.0000268511 -0.0005915073 -0.0002782835 0.0003126358 -0.0014326790 tang*gmat*told is -1.00032532 tcov is 0.0000756418 0.0017192916 0.0030208183 0.0009049860 0.0097619647 -0.1219883249 0.2992787170 0.2522413394 0.0828450287 -0.1819128816 0.0347753971 -0.1241509188 -0.3689343845 -0.3525089606 -0.0438166792 0.7264309262 -1.5267427432 0.0565747903 0.5786284261 -1.9274320084 -0.0163859925 0.2619898667 -1.0237733898 -0.0409627577 0.2735034342 -0.1783889701 0.0353560768 0.2584793510 0.6540059281 0.0143392392 -1.1213286599 0.4459007211 0.0121346678 -0.1022064397 0.1483386462 -0.0560637620 0.1784216206 -0.0087156606 0.0489145648 -0.0655392288 -0.0974543339 0.0390879379 -0.2708780362 -2.6490179843 -0.0154779198 -0.0955094338 -0.2017981799 0.0887031259 -0.0327350612 -0.4185843866 0.0347180611 0.0421462220 -0.5477539834 -0.0725467783 0.1144207663 -0.4193417702 -0.1393261710 -0.0417927681 Convergence (no ERROR) - go to next Pred, LA= 18 Energy at pes(x*) = -4.92627231E+02 ch2 1.08263987 cc3 1.50697204 cch3 108.670677 oc4 1.22989655 occ4 120.581391 hc5 1.0809869 hcc5 108.8707 dih5 -52.9742668 hc6 1.08030037 hcc6 113.463803 dih6 -174.90013 nc7 1.35611088 ncc7 115.459549 dih7 -114.381718 cn8 1.45598276 cnc8 127.640097 dih8 182.707116 cc9 1.53334001 ccn9 108.829074 dih9 100.75465 oc10 1.23216564 occ10 119.084563 dih10 32.3691961 hc11 1.08695062 hcn11 105.296578 dih11 -148.540664 hn12 0.99232037 hnc12 116.828969 dih12 -14.5380668 cc13 1.53104677 ccn13 114.661588 dih13 -31.2741923 hc14 1.07960728 hcc14 109.663451 dih14 -45.8602853 hc15 1.08432792 hcc15 109.626228 dih15 -163.746048 hc16 1.0773818 hcc16 112.526222 dih16 73.3560172 nc17 1.3460112 ncc17 117.96985 dih17 -152.21758 cn18 1.4547053 cnc18 122.86141 dih18 186.040852 hc19 1.08285723 hcn19 110.508556 dih19 120.230731 hn20 0.98993285 hnc20 119.432467 dih20 8.82672091 hc21 1.07666824 hcn21 108.596998 dih21 0.620882801 hc22 1.08187636 hcn22 110.726311 new step of NewtonTrajectory: Predictor energy before predictor -492.627231 in a.u. absolute in kcal to global Min: 6.23364694 guess point of predictor ch2 1.0826274114 cc3 1.5067374757 cch3 108.6771707420 oc4 1.2304388758 occ4 120.5755297578 hc5 1.0809934992 hcc5 108.8732888621 dih5 -52.9570660377 hc6 1.0803258493 hcc6 113.4568816378 dih6 -174.8768941298 nc7 1.3554711098 ncc7 115.5736625795 dih7 -114.5079078352 cn8 1.4570141474 cnc8 127.5669402718 dih8 182.0702279119 cc9 1.5329409286 ccn9 109.2127311120 dih9 98.9869542451 oc10 1.2322893488 occ10 119.0492780592 dih10 39.5148703461 hc11 1.0863008559 hcn11 105.2975139364 dih11 -150.1189122601 hn12 0.9922670407 hnc12 116.9035002871 dih12 -13.6777808720 cc13 1.5312876623 ccn13 114.5333689001 dih13 -32.7773159461 hc14 1.0798896994 hcc14 109.6603820852 dih14 -46.7847074434 hc15 1.0842212865 hcc15 109.6034238540 dih15 -164.7327682547 hc16 1.0774761105 hcc16 112.4750626493 dih16 72.5420663632 nc17 1.3456658079 ncc17 117.9350829330 dih17 -144.8561592116 cn18 1.4545064144 cnc18 122.8547759488 dih18 185.6429262787 hc19 1.0828497328 hcn19 110.5128491619 dih19 120.2619214685 hn20 0.9905006730 hnc20 119.3554684635 dih20 8.2508577189 hc21 1.0767150743 hcn21 108.6231547075 dih21 0.6461452975 hc22 1.0819728584 hcn22 110.7253921191 Node 19 ITall 53 30 19 0.000100000012 53 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 19 svd of hessian smallest SVD of hessian is 0.000491600858 Product of SVD of hessian is 4.68602061E-37 vector of singular values of hessian 1.2453549955 1.1826526625 0.8943563024 0.8349255953 0.7866704101 0.6922367970 0.6007756556 0.5455365845 0.5426008932 0.5340848623 0.5063503127 0.5017052798 0.4947904488 0.4735714829 0.4638672676 0.4297896613 0.4133710024 0.4099144735 0.4064274503 0.4009470547 0.3936214477 0.3942996477 0.3852088027 0.3795670295 0.3804880330 0.3759144915 0.3673389507 0.3603968769 0.3559555515 0.3528521483 0.3522767000 0.3338257512 0.3301662005 0.3040253235 0.2871556544 0.2390334329 0.2774465522 0.2768961382 0.2606680065 0.2639350202 0.2656885496 0.2124778162 0.2049906353 0.2064276721 0.1871571938 0.1812134860 0.1384217162 0.1491717102 0.1444916194 0.0979361510 0.0827656588 0.0619072505 0.0554815638 0.0252051755 0.0285817644 0.0160895022 0.0004916009 0.0028363879 0.0021955722 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00792828219 Product of SVD of ginv(i,i) is 2.07389786E-14 vector of singular values 2.6589648519 2.1665323599 1.6586214643 0.7942211234 0.3264134498 7.0183514129 5.3354162792 4.8546029306 4.1114418095 3.8175049908 3.6419069076 3.4061621239 3.1941361605 3.0834993035 2.9482445223 2.8118898048 2.7140754856 2.6399087536 2.3017894987 2.1338754883 1.9606513340 1.7373530588 1.4910317514 1.4128972134 1.1285512772 0.9688975022 0.9215997679 0.8465194579 0.7080735348 0.6695147894 0.6359797065 0.5717837305 0.5071979377 0.4877147181 0.4274794227 0.4172412272 0.4017712389 0.3142016645 0.2951730909 0.2791080737 0.2566914191 0.2373947215 0.2515024782 0.2505037002 0.2035510902 0.1960900722 0.1776527044 0.1603232986 0.1461934083 0.1226677884 0.0996052701 0.0840550314 0.0671900580 0.0524130922 0.0296177464 0.0079282822 0.0166126728 0.0188845606 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 19 ITall = 53+ 0 X is 1.0826274114 1.5067374757 108.6771707420 1.2304388758 120.5755297578 1.0809934992 108.8732888621 -52.9570660377 1.0803258493 113.4568816378 -174.8768941298 1.3554711098 115.5736625795 -114.5079078352 1.4570141474 127.5669402718 182.0702279119 1.5329409286 109.2127311120 98.9869542451 1.2322893488 119.0492780592 39.5148703461 1.0863008559 105.2975139364 -150.1189122601 0.9922670407 116.9035002871 -13.6777808720 1.5312876623 114.5333689001 -32.7773159461 1.0798896994 109.6603820852 -46.7847074434 1.0842212865 109.6034238540 -164.7327682547 1.0774761105 112.4750626493 72.5420663632 1.3456658079 117.9350829330 -144.8561592116 1.4545064144 122.8547759488 185.6429262787 1.0828497328 110.5128491619 120.2619214685 0.9905006730 119.3554684635 8.2508577189 1.0767150743 108.6231547075 0.6461452975 1.0819728584 110.7253921191 IFLAG is 0 told is read 0.0000195738 -0.0020608604 0.0001995460 -0.0016155459 0.0061220464 -0.0002585514 0.0011112772 -0.0032901884 0.0000808671 -0.0012183482 -0.0038162062 0.0029758029 0.0044728937 0.0080712582 -0.0083840476 -0.0317881251 0.0094124542 -0.0003822693 0.0281076870 -0.2396306309 -0.0040556671 0.0164687015 -0.1625960441 0.0001438384 -0.0075485302 -0.2281079585 -0.0018544292 -0.0059604479 -0.0575117922 0.0055707030 -0.0175395535 -0.2412997930 0.0020592680 -0.0074707902 0.0808283295 -0.0003933685 0.0112580255 0.0837902475 -0.0009639908 -0.0069887365 0.0804617020 0.0053904742 -0.0174148348 -0.1868810071 -0.0008638804 0.0012511963 0.0316279887 0.0005362668 -0.0003871966 0.0001221130 -0.0001907492 0.0001317562 0.0334451874 -0.0000268511 0.0005915073 0.0002782835 -0.0003126358 0.0014326790 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.409199658 energy= -492.627439 gradient is 0.0000127000 -0.0000680000 -0.0000045000 0.0006117000 -0.0000615000 -0.0000155000 -0.0002012000 -0.0000912000 -0.0001210000 0.0001199000 -0.0004129000 -0.0005492000 -0.0003634000 0.0010790000 0.0005760000 0.0007179000 0.0004684000 -0.0003628000 0.0094960000 -0.0010108000 -0.0000911000 0.0018532000 0.0017655000 0.0001373000 0.0001649000 0.0003067000 -0.0000515000 -0.0013071000 -0.0010518000 0.0000285000 0.0021582000 0.0056187000 -0.0000971000 -0.0002449000 -0.0000488000 -0.0001272000 0.0004746000 -0.0006547000 0.0001722000 -0.0005439000 0.0012978000 0.0001546000 -0.0042007000 -0.0017452000 0.0000373000 0.0003219000 0.0018281000 0.0000942000 -0.0000916000 0.0000558000 0.0009517000 -0.0006972000 -0.0002839000 -0.0000581000 0.0002790000 0.0001773000 -0.0002926000 0.0001491000 Diag of Hessian is 0.3778443000 0.3314450000 0.2554982000 0.8126489000 0.6493413000 0.3819347000 0.2586903000 0.2023442000 0.3807324000 0.2732957000 0.1922254000 0.5193398000 0.6974267000 0.1352088000 0.3922380000 0.5662015000 0.0554483000 0.3078066000 0.5494348000 0.3329272000 0.8044685000 0.6774253000 0.1665465000 0.3611648000 0.3280392000 0.2720667000 0.5396689000 0.3377112000 0.0460950000 0.3151504000 0.6089469000 0.3320579000 0.3840016000 0.2641072000 0.2060665000 0.3698370000 0.2731339000 0.2231508000 0.3907883000 0.2734845000 0.2086237000 0.5464115000 0.7466388000 0.1475312000 0.3886295000 0.4413763000 0.0542458000 0.3720414000 0.2984616000 0.2102341000 0.5474442000 0.3214393000 0.0416051000 0.3941073000 0.2931471000 0.2181329000 0.3744480000 0.2965478000 PES Cartesian grad norm 0.0129998512 projected Cart. grad norm 0.0126635925 ( point ) in bohr,radian 2.0458698860 2.8473219827 1.8967744512 2.3251931514 2.1044399916 2.0427822385 1.9001973581 -0.9242751646 2.0415205627 1.9801961436 -3.0521775882 2.5614698978 2.0171409406 -1.9985400113 2.7533584835 2.2264631244 3.1777249469 2.8968393464 1.9061217430 1.7276482681 2.3286900396 2.0778018743 0.6896645910 2.0528116920 1.8377883124 -2.6200692885 1.8751134841 2.0403509871 -0.2387223106 2.8937151250 1.9989843907 -0.5720720832 2.0406963586 1.9139347264 -0.8165471845 2.0488818742 1.9129406177 -2.8751291920 2.0361353353 1.9630601696 1.2660979042 2.5429405574 2.0583555008 -2.5282169200 2.7486195535 2.1442203421 3.2400802966 2.0462900126 1.9288130836 2.0989664944 1.8717755320 2.0831459049 0.1440046333 2.0346971849 1.8958316935 0.0112773629 2.0446329597 1.9325226580 ginv I,I is 2.0000000672 2.0000000314 0.8344715954 1.9999999876 0.7702815676 2.0000000763 0.8371977641 1.7424426598 2.0000001298 0.8635201552 1.0735518207 2.0000002067 0.6698932565 1.1120655319 2.0000000146 0.7415404292 0.7648774586 1.9999999882 0.5846660539 1.2348275853 1.9999998047 0.7511040705 1.4379674503 1.9999998347 0.8317794303 1.1208798356 1.9999999993 1.0620640289 2.0599980533 1.9999999439 0.6068947548 1.8574557416 2.0000001294 0.8330518205 1.4282682646 2.0000000946 0.8284510910 0.8617783282 2.0000000833 0.8510202495 1.3639172805 2.0000001628 0.6748055492 0.7688158287 2.0000000140 0.7292476397 0.6913260555 2.0000000501 0.8669681596 1.2400058609 1.9999999663 1.0861210364 2.2822989948 1.9999999661 0.8620233534 1.9375464855 1.0471099398 0.8689408808 gmat I,I is 0.5850762835 0.8642153641 1.8074085477 0.6194691821 1.8870886664 0.8333667594 2.7425197338 2.1492539684 0.8088750020 2.7333940390 1.7276793633 1.4992044677 17.8308680229 3.1151553904 2.4291127113 24.9643666689 15.6910954424 4.3741906817 69.3918975306 27.0556545526 0.9399644010 5.0694295381 3.7873152032 0.9555098573 3.8531150008 3.5230625217 0.9278887057 3.1965718317 2.5673095816 2.8984034476 30.8830424136 22.0909210811 0.9308975777 3.6322867305 3.0864328950 0.9048040072 3.6530994117 3.2534064180 0.8714947884 3.8118918197 3.2084942330 3.4589662816 41.4568356775 20.5586427834 3.5051749237 21.0427159182 17.6014511356 0.9071136727 3.7519913184 3.3227369965 0.9203756850 3.2783727756 2.4298898476 0.8667967970 3.9178876493 3.3883048339 5.0906577949 3.8669248485 ginv*gmat I,I is 0.9999999999 1.0000000001 0.9999999999 1.0000000000 1.0000000000 1.0000000000 0.9999999999 1.0000000001 1.0000000001 0.9999999999 1.0000000001 1.0000000003 0.9999999999 1.0000000001 0.9999999999 1.0000000006 0.9999999995 0.9999999996 0.9999999986 0.9999999990 1.0000000002 1.0000000000 0.9999999999 1.0000000002 0.9999999998 0.9999999999 1.0000000001 0.9999999999 0.9999999998 1.0000000001 0.9999999997 0.9999999977 0.9999999999 0.9999999997 0.9999999999 1.0000000001 1.0000000004 1.0000000002 1.0000000000 1.0000000000 0.9999999997 0.9999999997 1.0000000000 1.0000000002 1.0000000001 1.0000000002 0.9999999999 0.9999999999 1.0000000002 1.0000000000 1.0000000001 1.0000000000 1.0000000000 1.0000000001 0.9999999999 1.0000000001 0.9999999999 0.9999999998 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000003 0.0000000000 0.0000000001 0.0000000009 0.0000000000 0.0000000001 -0.0000000010 0.9999999995 -0.0000000002 0.0000000018 -0.0000000018 0.0000000000 0.0000000002 -0.0000000001 0.0000000002 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000003 -0.0000000004 0.0000000008 0.0000000015 0.0000000000 0.0000000000 0.0000000002 0.0000000001 -0.0000000003 0.0000000001 0.0000000000 -0.0000000004 0.0000000003 0.0000000001 -0.0000000016 0.0000000004 -0.0000000001 0.0000000006 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 0.0000000001 -0.0000000002 PES full grad-metric norm 0.00377066918 metric norm of rsel befor normalization 2.14295377 rgeq(I,I) is -0.1137908917 -0.1276111294 0.0205259783 -0.2605850428 -0.0894854335 -0.1247392504 0.1264393860 -0.0478976567 -0.1184914990 -0.0232649689 -0.0186930631 -0.1776025992 0.1808206659 -0.0032577656 -0.0871666184 0.0103933572 -0.0222110841 -0.0681260626 0.0012703060 -0.0799354391 -0.1725808298 -0.0223633308 -0.0295684932 -0.1158748433 -0.0039586513 -0.0030675474 -0.1737179621 -0.0111808646 -0.0169882081 -0.0820150840 -0.0183810766 0.1040588308 -0.1125542243 0.0392267012 -0.0704026693 -0.1069068731 0.0105812482 -0.0814415288 -0.1132817467 -0.0515292347 -0.0032838959 -0.1037014810 0.0206705214 0.0117034843 -0.0954910286 0.0051766344 -0.0235040350 -0.1232243312 -0.0446464623 0.0108115364 -0.1708247954 0.0000576373 0.0038791950 -0.1246940879 -0.0398663726 -0.1161837718 -0.1274755375 rgrad is -0.0004263671 0.0001147935 0.0012759894 -0.0002045576 -0.0002225987 0.0003280779 0.0001492429 0.0001561635 -0.0003890582 0.0001265258 -0.0012917734 0.0007689946 0.0003881930 -0.0009673992 0.0013980376 0.0006482242 -0.0002679010 0.0004887514 0.0000397034 -0.0003987929 -0.0000906559 0.0025828148 -0.0007920012 0.0013336612 0.0008630387 0.0009818281 -0.0005603768 -0.0002024101 0.0020034063 -0.0008027678 0.0013018908 0.0006400207 -0.0007771125 -0.0008132458 -0.0002234110 0.0000776814 -0.0000086402 -0.0006069982 0.0003633430 -0.0005663117 0.0003859344 0.0003343266 0.0003366213 0.0000959781 -0.0001088999 0.0007040012 -0.0000636404 0.0000532796 0.0006651355 0.0008485477 -0.0000928325 0.0012024227 -0.0000640491 0.0001090968 0.0004883773 0.0001781659 -0.0000369270 projected rgnorm 0.00568197259 tang is -0.0000162528 0.0027503122 -0.0000729510 0.0010768527 -0.0080195006 0.0002345341 -0.0019382943 0.0034937595 -0.0001325560 0.0018702239 0.0045730178 -0.0019043938 -0.0067859220 -0.0077514769 0.0067727649 0.0419695479 -0.0016262398 -0.0002194843 -0.0301334418 0.3130984902 0.0030382659 -0.0086433667 0.0448668732 0.0011708103 0.0107534957 0.3069744227 0.0023930865 0.0001854513 0.0594376355 -0.0033175710 0.0223412964 0.3244359196 -0.0035044866 0.0113689347 -0.0591739372 0.0004480220 -0.0122741083 -0.0631134098 0.0006949234 0.0071683421 -0.0568102037 -0.0030580517 0.0102080635 0.0651640622 0.0010696329 -0.0002642002 -0.0275381546 -0.0005436304 0.0004782801 -0.0003864126 0.0002528695 0.0000571340 -0.0418839134 0.0000232546 -0.0005761337 -0.0004529605 0.0005479658 -0.0010580932 tang*gmat*told is -0.686102485 tcov is 0.0000573334 0.0023688987 0.0037345804 0.0017889048 0.0130456908 -0.0544288880 0.2270693904 0.3490544619 0.0405317577 -0.0759636382 0.1863868018 0.2198107494 1.2015754323 -0.8508936294 -0.0441086700 -1.4805777489 -1.4092472142 0.0510920254 -0.7142018767 -2.5428040955 0.0097118388 0.0542125900 -0.2360480042 0.0636735885 0.1918572412 -0.1217434180 0.0561356124 0.3399654739 1.0290448661 -0.1040044486 -0.2451239102 -0.7053568261 0.0254085424 -0.1565412799 -0.0954051794 0.0102376287 0.0446611646 0.0786283939 -0.0551755097 -0.0441202026 -0.0737668582 0.1349497875 -0.6183609019 0.4794377754 0.0477145523 0.4850460412 -0.8904158919 -0.0042546423 -0.0131942576 -0.0407758289 0.0050649065 -0.0431020324 -0.0694805336 -0.0241154181 0.0213505339 -0.1360728658 0.2784323277 -0.0697538452 delta von pred-step 0.687450576 step-norm of corrector 1.0452194 ! ERROR corr-step shorten to 1. dstep is 0.0000541882 -0.0019562357 0.0001028305 -0.0018726961 0.0070063083 -0.0002215961 0.0016439086 -0.0031853605 0.0000620432 -0.0016767788 -0.0039408895 0.0028254744 0.0037954203 0.0086674051 -0.0081137388 -0.0344505873 0.0147414681 0.0006581893 0.0188424803 -0.2319564972 -0.0029552213 0.0083850498 -0.1731494536 0.0005473491 -0.0089855095 -0.2299093233 -0.0018833457 -0.0011892714 -0.0658123218 0.0025420790 -0.0162368546 -0.2460777947 0.0022425356 -0.0091230382 0.0747746800 -0.0000846804 0.0107930741 0.0794786854 -0.0006306061 -0.0054671572 0.0712826197 0.0033482718 -0.0087253793 -0.1954670817 -0.0005334642 0.0004586142 0.0305902728 0.0003884052 -0.0001677333 -0.0002991499 -0.0012464210 0.0010973763 0.0498610589 -0.0000868469 0.0000242221 -0.0004663184 -0.0007004188 0.0006620038 dNewtonStep norm whould be: 1.99488461 +++++++++++++++++++++++++++++++++++++++ Step LA = 19 svd of hessian smallest SVD of hessian is 0.000649502455 Product of SVD of hessian is 2.07693882E-37 vector of singular values of hessian 1.1906392554 1.1253022442 0.8734840093 0.8338431250 0.7852559252 0.6684476953 0.6009671977 0.5462844350 0.5431504629 0.5284832559 0.5031252008 0.4969794371 0.4929891308 0.4694038668 0.4629322548 0.4289727198 0.4132201421 0.4109367041 0.4062606974 0.4002407045 0.3935958920 0.3944780623 0.3859946520 0.3797295262 0.3802414338 0.3752922027 0.3675862318 0.3583071987 0.3557449686 0.3527501418 0.3530001295 0.3342867947 0.3305985366 0.2979319785 0.2876217462 0.2771231338 0.2733536296 0.2574189949 0.2646048477 0.2650609468 0.2357970320 0.2107256701 0.2037564633 0.2027582100 0.1886180431 0.1811047931 0.1379841286 0.1509647637 0.1452260272 0.0988352331 0.0828241580 0.0583100795 0.0533826900 0.0246120144 0.0260130603 0.0116184954 0.0021160343 0.0006495025 0.0009124938 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00788622873 Product of SVD of ginv(i,i) is 2.27675474E-14 vector of singular values 2.6640385367 2.1662700799 1.6540792597 0.7966038124 0.3271684144 6.5187022731 5.5342061205 4.8872439629 4.1242963130 3.8171794302 3.6224230394 3.4019109153 3.2030129832 3.0722881719 2.9751326047 2.8048431867 2.7194518587 2.5987348424 2.2774072128 2.1523859041 1.9735926867 1.7386426188 1.4953127879 1.3996552132 1.1258121815 0.9807813639 0.9264341853 0.8381778369 0.7126822578 0.6766296897 0.6316750079 0.5701784384 0.5117786013 0.4889186845 0.4286494172 0.4173786715 0.3995766120 0.3101317399 0.2951891086 0.2840884710 0.2568010830 0.2510614682 0.2377054909 0.2488523905 0.1999288802 0.1933937907 0.1832642281 0.1660600105 0.1601967514 0.1163875062 0.0971519363 0.0853024132 0.0661845806 0.0544448937 0.0287533940 0.0078862287 0.0165900372 0.0201110190 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 19 ITall = 53+ 1 X is 1.0826560866 1.5057022806 108.6830624956 1.2294478880 120.9769616506 1.0808762356 108.9674778873 -53.1395737508 1.0803586811 113.3608092876 -175.1026904679 1.3569662860 115.7911241432 -114.0113021055 1.4527205430 125.5930670197 182.9148518186 1.5332892273 110.2923257084 85.6968259223 1.2307255135 119.5297060264 29.5941374326 1.0865905005 104.7826821630 -163.2917461536 0.9912704174 116.8353600534 -17.4485491498 1.5326328722 113.6030656597 -46.8765350150 1.0810763978 109.1376704981 -42.5004338622 1.0841764756 110.2218214494 -160.1789750213 1.0771424082 112.1618176173 76.6262596272 1.3474376365 117.4351555257 -156.0555980282 1.4542241174 122.8810526063 187.3956198057 1.0830552679 110.5032387510 120.2447814423 0.9898410956 119.4183434932 11.1076859570 1.0766691169 108.6245425328 0.6194272193 1.0816022128 110.7633221402 told is read 0.0000162528 -0.0027503122 0.0000729510 -0.0010768527 0.0080195006 -0.0002345341 0.0019382943 -0.0034937595 0.0001325560 -0.0018702239 -0.0045730178 0.0019043938 0.0067859220 0.0077514769 -0.0067727649 -0.0419695479 0.0016262398 0.0002194843 0.0301334418 -0.3130984902 -0.0030382659 0.0086433667 -0.0448668732 -0.0011708103 -0.0107534957 -0.3069744227 -0.0023930865 -0.0001854513 -0.0594376355 0.0033175710 -0.0223412964 -0.3244359196 0.0035044866 -0.0113689347 0.0591739372 -0.0004480220 0.0122741083 0.0631134098 -0.0006949234 -0.0071683421 0.0568102037 0.0030580517 -0.0102080635 -0.0651640622 -0.0010696329 0.0002642002 0.0275381546 0.0005436304 -0.0004782801 0.0003864126 -0.0002528695 -0.0000571340 0.0418839134 -0.0000232546 0.0005761337 0.0004529605 -0.0005479658 0.0010580932 Cartesian Rs * told = -0.545273043 energy= -492.628228 gradient is -0.0000138000 0.0000589000 0.0000357000 0.0002026000 -0.0016901000 -0.0000472000 -0.0002532000 -0.0001243000 -0.0001279000 0.0002829000 -0.0006570000 -0.0002758000 -0.0029986000 0.0006411000 0.0005611000 0.0053792000 0.0001802000 0.0008198000 0.0065324000 0.0046598000 0.0000070000 0.0007107000 0.0007404000 -0.0000940000 -0.0004827000 0.0000678000 -0.0004588000 -0.0004610000 -0.0022191000 -0.0001659000 0.0000283000 0.0001076000 0.0001127000 0.0000762000 0.0005475000 -0.0000988000 -0.0002115000 0.0007716000 -0.0003256000 -0.0002753000 0.0001265000 0.0000945000 -0.0005437000 -0.0020435000 -0.0000969000 0.0007577000 0.0025226000 0.0001592000 -0.0001263000 0.0000661000 -0.0000731000 0.0001426000 0.0003942000 -0.0000903000 0.0002493000 0.0002144000 -0.0005824000 0.0000635000 Diag of Hessian is 0.3777191000 0.3324602000 0.2553636000 0.8197484000 0.6337915000 0.3822985000 0.2583958000 0.2020063000 0.3806275000 0.2729244000 0.1923103000 0.5145936000 0.6784601000 0.1379214000 0.3972817000 0.5058641000 0.0635311000 0.3050332000 0.5498866000 0.2910541000 0.8114414000 0.6836078000 0.1598649000 0.3610715000 0.3294492000 0.2698704000 0.5426692000 0.3317269000 0.0442472000 0.3156267000 0.5711188000 0.3181954000 0.3809191000 0.2643363000 0.2087842000 0.3698092000 0.2715720000 0.2186035000 0.3920405000 0.2719321000 0.2085861000 0.5426781000 0.7219449000 0.1489923000 0.3894195000 0.4414083000 0.0524411000 0.3713966000 0.2989080000 0.2106446000 0.5494751000 0.3179823000 0.0384128000 0.3942204000 0.2929522000 0.2179679000 0.3752175000 0.2961575000 PES Cartesian grad norm 0.011282676 projected Cart. grad norm 0.0109544836 ( point ) in bohr,radian 2.0459240743 2.8453657470 1.8968772817 2.3233204554 2.1114462999 2.0425606424 1.9018412667 -0.9274605251 2.0415826058 1.9785193648 -3.0561184778 2.5642953721 2.0209363609 -1.9898726062 2.7452447447 2.1920125372 3.1924664150 2.8974975357 1.9249642233 1.4956917709 2.3257348183 2.0861869241 0.5165151375 2.0533590411 1.8288028028 -2.8499786117 1.8732301385 2.0391617157 -0.3045346324 2.8962572040 1.9827475361 -0.8181498779 2.0429388942 1.9048116881 -0.7417725044 2.0487971939 1.9237336918 -2.7956505066 2.0355047292 1.9575930124 1.3373805240 2.5462888291 2.0496301215 -2.7236840018 2.7480860894 2.1446789563 3.2706705694 2.0466784178 1.9286453503 2.0986673445 1.8705291110 2.0842432812 0.1938656922 2.0346103380 1.8958559157 0.0108110445 2.0439325408 1.9331846618 ginv I,I is 2.0000001011 1.9999999658 0.8348917274 2.0000001068 0.7732682020 1.9999999302 0.8382647095 1.7600928753 1.9999998327 0.8633905213 1.0785243988 2.0000002281 0.6704497531 1.1172448301 2.0000000727 0.7348913998 0.7337165166 2.0000001564 0.5908035050 1.2868208030 2.0000001138 0.7542542700 1.5198943704 2.0000001637 0.8302603966 1.0328153929 2.0000001135 1.0620768852 2.0565144495 1.9999999510 0.6045246827 1.6526888641 2.0000002191 0.8284453047 1.4101023341 2.0000001212 0.8313969550 0.8723156147 1.9999998544 0.8491105727 1.3155887414 1.9999999254 0.6715938992 0.7337283243 1.9999999988 0.7284735264 0.6922120222 1.9999998729 0.8668342281 1.2390799810 1.9999999970 1.0863369268 2.2591986973 2.0000001596 0.8622027012 1.9374634559 1.0638166008 0.8694512749 gmat I,I is 0.5852027462 0.8647262031 1.8064574214 0.6203911361 1.8766402877 0.8364535349 2.7503431457 2.1321126487 0.8049606059 2.7310346312 1.7187125491 1.4539800370 17.5692087604 3.1151352331 2.4387722035 24.7237098801 15.9729172178 4.2478209921 68.6950290758 25.7868819445 0.9399576582 5.0623125898 3.7409933692 0.9524023631 3.8686218119 3.5403448194 0.9288963048 3.1735403759 2.5681937217 2.9285845425 31.9355566756 21.3078653195 0.9287407280 3.6553582688 3.1292855110 0.9068372097 3.6545064768 3.2005597349 0.8694003954 3.8196424317 3.2191607352 3.4526174938 42.2036956636 20.3915290199 3.3296822846 21.9680315595 16.9077053023 0.9046890629 3.7344620879 3.3137190173 0.9210512779 3.2663134678 2.4122145802 0.8695575111 3.9150820333 3.3550058894 4.5321916574 3.7040620047 ginv*gmat I,I is 1.0000000001 1.0000000001 1.0000000000 1.0000000000 0.9999999999 1.0000000001 0.9999999999 1.0000000001 1.0000000000 1.0000000001 1.0000000002 1.0000000000 0.9999999994 1.0000000003 0.9999999997 0.9999999993 0.9999999987 1.0000000004 0.9999999993 0.9999999986 1.0000000000 0.9999999996 1.0000000006 1.0000000000 0.9999999998 1.0000000001 0.9999999999 0.9999999999 0.9999999999 0.9999999998 0.9999999996 1.0000000010 1.0000000001 1.0000000000 0.9999999998 1.0000000001 0.9999999997 1.0000000000 1.0000000001 1.0000000001 1.0000000002 0.9999999999 1.0000000023 0.9999999993 0.9999999997 0.9999999977 0.9999999991 1.0000000001 1.0000000002 0.9999999999 1.0000000001 0.9999999997 1.0000000003 0.9999999999 0.9999999999 0.9999999999 0.9999999998 0.9999999997 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000002 0.0000000003 0.0000000000 -0.0000000001 -0.0000000002 0.0000000003 0.0000000004 -0.0000000003 0.0000000001 -0.0000000005 0.9999999987 0.0000000000 0.0000000026 -0.0000000013 0.0000000000 0.0000000004 -0.0000000002 0.0000000000 0.0000000001 0.0000000000 0.0000000001 0.0000000001 0.0000000003 -0.0000000003 -0.0000000005 0.0000000013 -0.0000000001 -0.0000000002 0.0000000002 -0.0000000001 -0.0000000001 0.0000000000 0.0000000001 -0.0000000001 0.0000000001 0.0000000001 -0.0000000015 -0.0000000005 -0.0000000001 0.0000000007 0.0000000001 0.0000000001 -0.0000000001 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 -0.0000000001 0.0000000002 -0.0000000001 0.0000000000 -0.0000000001 PES full grad-metric norm 0.00367907361 metric norm of rsel befor normalization 2.19316353 rgeq(I,I) is -0.1137883599 -0.1280562821 0.0203808408 -0.2664035591 -0.0885725552 -0.1245954307 0.1278486845 -0.0475817174 -0.1186887476 -0.0244830644 -0.0191850113 -0.1744894284 0.1811568728 -0.0055184660 -0.0929569844 0.0129785862 -0.0190239815 -0.0639646481 0.0022385096 -0.0671212460 -0.1736781602 -0.0128963316 -0.0344875323 -0.1136047989 -0.0041949103 -0.0041315595 -0.1722501474 -0.0197407015 -0.0205725286 -0.0818562156 -0.0225393129 0.0847002279 -0.1115491610 0.0361199564 -0.0709439495 -0.1068893237 0.0142106870 -0.0799531650 -0.1135668274 -0.0516140035 -0.0033155962 -0.1030122126 0.0094552197 0.0150316639 -0.0957258641 0.0064351206 -0.0228345137 -0.1232183040 -0.0444636995 0.0117873332 -0.1714320475 0.0004422159 0.0051238240 -0.1247471221 -0.0401850838 -0.1176041276 -0.1166531285 projected rgnorm 0.00527659343 tang is 0.0001909347 0.0024247262 -0.0021867158 0.0001640685 -0.0064662441 -0.0000160790 0.0004209701 0.0020925125 -0.0003942868 0.0018560254 -0.0000538026 0.0000111427 -0.0071726837 0.0029938668 0.0022903867 0.0349249080 -0.0275676566 -0.0007199272 -0.0049714091 0.2309995750 0.0014543412 -0.0016232169 -0.0232399149 0.0014745830 -0.0004844502 0.2228782110 0.0016302807 -0.0067465506 -0.0068621949 -0.0006031843 0.0148125940 0.2236628449 -0.0017036566 0.0070901070 0.0140870034 -0.0000858458 -0.0090740246 0.0133099824 -0.0008399858 0.0066787428 0.0141026422 -0.0003969251 0.0019155548 -0.0261274227 0.0006247243 0.0007864538 0.0153334338 -0.0000601690 -0.0008405468 0.0002987121 0.0003122887 0.0000144279 -0.0075056216 -0.0000138868 0.0001236235 0.0007228132 -0.0001639191 0.0008908868 tang*gmat*told is -0.865937814 tcov is 0.0006633255 0.0032232870 0.0067403725 0.0021181287 0.0120523995 0.0832861497 -0.0587268698 0.0494700167 0.0174373460 0.0507279937 0.3673558716 0.3264055915 1.7868516936 -0.8818262263 -0.1177392576 -2.4649334948 0.2391217985 -0.1078459398 -3.5355811210 -2.4850151709 -0.0032289067 -0.2786986244 0.2022967717 0.1291815513 0.0920685067 0.0866944469 0.0243976618 0.3649745498 0.8924768545 0.0436939522 0.7699574790 -1.2163523676 0.0267293166 0.0258196998 -0.3394557705 0.0874538043 0.0014940241 -0.0084494233 -0.0946965461 0.0336580648 -0.0509333120 -0.1408917460 0.8171972090 1.7491529011 0.0047058478 -0.3369186718 -1.9964015750 -0.1302112461 0.1856923582 0.0085169247 -0.0294804512 -0.0474582645 0.0771660324 0.0773712723 -0.1842279119 -0.1541772923 0.4272307146 -0.2061341826 delta von pred-step 0.0850073874 step-norm of corrector 0.139054377 dstep is 0.0000545128 -0.0004168616 0.0000097572 0.0000812722 0.0001241605 -0.0000491749 -0.0000588623 0.0003139265 0.0000459938 -0.0000549511 0.0005307576 -0.0002350747 0.0013770079 -0.0011311921 0.0007006623 -0.0036518411 -0.0059437504 -0.0000532548 -0.0060867784 0.0040924738 -0.0001852058 0.0007799150 0.0056767562 -0.0004033023 0.0049303190 0.0091105798 0.0003972269 0.0043153264 0.0181408747 -0.0000457005 -0.0020068203 0.0156682813 -0.0002873143 -0.0000624405 -0.0276765577 -0.0000508234 0.0013165087 -0.0293487249 0.0003780790 -0.0017005681 -0.0276371318 0.0002539473 -0.0003643804 0.0157238175 0.0000561467 0.0004785657 -0.0133854778 0.0000751102 -0.0001673084 0.0005452762 -0.0000766541 -0.0001275534 -0.0184315481 -0.0000404185 0.0001337089 0.0006981406 0.0004489081 0.0000618781 dNewtonStep norm whould be: 9.56063751 +++++++++++++++++++++++++++++++++++++++ Step LA = 19 svd of hessian smallest SVD of hessian is 0.000616885361 Product of SVD of hessian is 1.84195308E-37 vector of singular values of hessian 1.1997924981 1.1493215686 0.8804625442 0.8354597494 0.7890987295 0.6841312095 0.6010524286 0.5462379383 0.5426450364 0.5286117787 0.5027886310 0.4972473737 0.4936172322 0.4692652856 0.4626441499 0.4291240056 0.4131782554 0.4107286287 0.4062846290 0.4006502175 0.3935591754 0.3944301622 0.3860557912 0.3797503694 0.3801176614 0.3756054321 0.3677052046 0.3585402584 0.3556770401 0.3528276260 0.3533575146 0.3315128096 0.3349133331 0.2979112459 0.2882998648 0.2738632378 0.2770147272 0.2580505266 0.2643900947 0.2651338475 0.2370158346 0.2109834002 0.2038964151 0.2026725260 0.1886889866 0.1811749931 0.1379741229 0.1507258082 0.1453758089 0.0986804268 0.0827674524 0.0575446931 0.0531519121 0.0246133909 0.0260881877 0.0120215881 0.0017297816 0.0006350265 0.0006168854 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00789948114 Product of SVD of ginv(i,i) is 2.23113419E-14 vector of singular values 2.6641249193 2.1663141067 1.6540026341 0.7966800451 0.3271980275 6.5131089235 5.5149493575 4.8855136176 4.1278582273 3.8174696758 3.6221664718 3.4043459363 3.2036525085 3.0711654468 2.9758437701 2.8023441021 2.7206825168 2.5983919635 2.2772117349 2.1509186277 1.9726820611 1.7398751038 1.4972378706 1.3992401838 1.1280933370 0.9792440099 0.9255712359 0.8386602087 0.7131962118 0.6756621616 0.6309675861 0.5705728441 0.5121495155 0.4879292672 0.4286312546 0.4178676555 0.4004601017 0.3096682389 0.2948645658 0.2841136805 0.2567542390 0.2511039373 0.2375328105 0.2490005677 0.2007173884 0.1936198350 0.1828870310 0.1651051586 0.1584350966 0.1166096855 0.0971707426 0.0851712011 0.0662215481 0.0544501126 0.0289149602 0.0078994811 0.0164610776 0.0200598236 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 19 ITall = 53+ 2 X is 1.0826849335 1.5054816870 108.6836215425 1.2294908954 120.9840755247 1.0808502134 108.9641053245 -53.1215870900 1.0803830199 113.3576608207 -175.0722802959 1.3568418899 115.8700208831 -114.0761146366 1.4530913174 125.3838319378 182.5743000065 1.5332610461 109.9435789927 85.9313073975 1.2306275069 119.5743918629 29.9193916040 1.0863770822 105.0651686334 -162.7697483827 0.9914806207 117.0826100407 -16.4091535949 1.5326086886 113.4880833286 -45.9788086263 1.0809243577 109.1340929210 -44.0861838127 1.0841495810 110.2972518393 -161.8605330929 1.0773424790 112.0643822400 75.0427686196 1.3475720196 117.4142780643 -155.1546896490 1.4542538289 122.9084724018 186.6286884218 1.0830950145 110.4936526830 120.2760234695 0.9898005320 119.4110352235 10.0516360397 1.0766477283 108.6322034899 0.6594277279 1.0818397647 110.7668674947 told is read -0.0001909347 -0.0024247262 0.0021867158 -0.0001640685 0.0064662441 0.0000160790 -0.0004209701 -0.0020925125 0.0003942868 -0.0018560254 0.0000538026 -0.0000111427 0.0071726837 -0.0029938668 -0.0022903867 -0.0349249080 0.0275676566 0.0007199272 0.0049714091 -0.2309995750 -0.0014543412 0.0016232169 0.0232399149 -0.0014745830 0.0004844502 -0.2228782110 -0.0016302807 0.0067465506 0.0068621949 0.0006031843 -0.0148125940 -0.2236628449 0.0017036566 -0.0070901070 -0.0140870034 0.0000858458 0.0090740246 -0.0133099824 0.0008399858 -0.0066787428 -0.0141026422 0.0003969251 -0.0019155548 0.0261274227 -0.0006247243 -0.0007864538 -0.0153334338 0.0000601690 0.0008405468 -0.0002987121 -0.0003122887 -0.0000144279 0.0075056216 0.0000138868 -0.0001236235 -0.0007228132 0.0001639191 -0.0008908868 Cartesian Rs * told = -0.390910729 energy= -492.628362 gradient is -0.0000014000 -0.0000037000 -0.0000046000 0.0000048000 0.0000792000 -0.0000608000 -0.0002138000 -0.0000754000 -0.0001190000 0.0002535000 -0.0006493000 -0.0003093000 -0.0009786000 0.0012243000 0.0000389000 0.0012833000 -0.0000417000 0.0001347000 0.0053396000 0.0031303000 0.0000216000 0.0003566000 0.0001141000 -0.0000818000 -0.0001177000 -0.0000179000 0.0000100000 -0.0005010000 -0.0013869000 -0.0002885000 -0.0017540000 0.0026945000 -0.0000713000 -0.0001082000 0.0005613000 -0.0001655000 0.0000982000 -0.0001330000 0.0001642000 -0.0004031000 -0.0000120000 0.0002568000 -0.0016258000 -0.0014679000 -0.0000013000 0.0009394000 0.0022603000 0.0001638000 -0.0002177000 0.0001240000 0.0000315000 0.0000081000 -0.0000121000 -0.0001089000 0.0002566000 0.0002726000 -0.0004112000 0.0001560000 Diag of Hessian is 0.3776450000 0.3327545000 0.2554697000 0.8192602000 0.6396246000 0.3823658000 0.2583271000 0.2019606000 0.3805733000 0.2728390000 0.1923163000 0.5152288000 0.6836299000 0.1381122000 0.3979447000 0.5289682000 0.0617303000 0.3061716000 0.5566561000 0.2959425000 0.8117362000 0.6841802000 0.1594200000 0.3617357000 0.3273135000 0.2680355000 0.5420745000 0.3315801000 0.0431642000 0.3153703000 0.5842118000 0.3235429000 0.3811584000 0.2639321000 0.2084364000 0.3698280000 0.2708086000 0.2186836000 0.3918649000 0.2733590000 0.2103488000 0.5420431000 0.7276466000 0.1482181000 0.3893023000 0.4408452000 0.0526305000 0.3712932000 0.2989820000 0.2107284000 0.5497086000 0.3184908000 0.0383549000 0.3942695000 0.2927832000 0.2178532000 0.3746921000 0.2963838000 PES Cartesian grad norm 0.00822897062 projected Cart. grad norm 0.00752578505 ( point ) in bohr,radian 2.0459785870 2.8449488854 1.8968870389 2.3234017276 2.1115704604 2.0425114675 1.9017824044 -0.9271465986 2.0416285995 1.9784644137 -3.0555877201 2.5640602975 2.0223133688 -1.9910037983 2.7459454070 2.1883606961 3.1865226646 2.8974442809 1.9188774448 1.4997842446 2.3255496126 2.0869668391 0.5221918937 2.0529557389 1.8337331218 -2.8408680319 1.8736273653 2.0434770420 -0.2863937577 2.8962115036 1.9807407159 -0.8024815967 2.0426515800 1.9047492476 -0.7694490622 2.0487463704 1.9250502005 -2.8249992315 2.0358828083 1.9558924443 1.3097433922 2.5465427764 2.0492657411 -2.7079601843 2.7481422360 2.1451575220 3.2572850916 2.0467535280 1.9284780419 2.0992126207 1.8704524569 2.0841157279 0.1754341441 2.0345699194 1.8959896246 0.0115091850 2.0443814490 1.9332465399 ginv I,I is 1.9999999782 2.0000001592 0.8349551043 2.0000000771 0.7733644139 2.0000000411 0.8383601881 1.7604949061 1.9999997986 0.8634408692 1.0785562214 2.0000000948 0.6709462180 1.1180962296 2.0000000307 0.7339401511 0.7301475943 2.0000000832 0.5892195832 1.2726232546 2.0000000580 0.7545375902 1.5117625431 2.0000001143 0.8319961810 1.0302803522 2.0000000715 1.0634696853 2.0735334515 2.0000000213 0.6039099975 1.6459706200 2.0000000510 0.8285851824 1.4010864561 1.9999999196 0.8318491944 0.8691039924 1.9999998142 0.8483827004 1.3202709751 1.9999998774 0.6714433070 0.7346307091 1.9999999261 0.7284973769 0.6915241514 2.0000001111 0.8667256149 1.2391651686 2.0000001490 1.0862634009 2.2599514771 2.0000001359 0.8622562364 1.9388080183 1.0611809108 0.8694138643 gmat I,I is 0.5852152102 0.8647058770 1.8063268888 0.6204153377 1.8763641842 0.8366995736 2.7508696953 2.1305300491 0.8047131863 2.7309271838 1.7185733442 1.4495203201 17.5478616721 3.1158606175 2.4328386224 24.6965420756 15.9177054263 4.2545357923 68.6313030685 26.1431356544 0.9398247948 5.0614721592 3.7380698295 0.9526411673 3.8642627994 3.5265105816 0.9294712491 3.1734866567 2.5547561088 2.9219461519 31.8427256921 21.6210497742 0.9290050704 3.6467322010 3.1325894869 0.9074819184 3.6574885588 3.1966013139 0.8698046220 3.8241054695 3.2275149506 3.4535571185 42.1823578000 20.3149538294 3.3516203248 21.8398978739 16.9224694156 0.9051265237 3.7362850897 3.3137053530 0.9207170928 3.2667648556 2.4143883231 0.8691305356 3.9157482887 3.3574547834 4.5984725745 3.7243830355 ginv*gmat I,I is 1.0000000001 1.0000000000 1.0000000000 1.0000000000 1.0000000001 1.0000000001 1.0000000000 0.9999999999 1.0000000000 1.0000000001 1.0000000002 1.0000000003 1.0000000009 0.9999999998 1.0000000000 1.0000000013 1.0000000006 1.0000000002 1.0000000012 1.0000000015 1.0000000001 1.0000000004 0.9999999999 0.9999999998 0.9999999999 1.0000000002 1.0000000001 1.0000000000 1.0000000001 1.0000000000 0.9999999996 1.0000000005 1.0000000000 1.0000000001 1.0000000000 0.9999999999 0.9999999999 1.0000000005 1.0000000000 0.9999999998 1.0000000002 1.0000000002 1.0000000021 1.0000000000 1.0000000001 1.0000000021 1.0000000003 1.0000000000 1.0000000000 1.0000000003 1.0000000000 1.0000000002 1.0000000001 1.0000000001 0.9999999996 1.0000000002 0.9999999999 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000001 -0.0000000001 0.0000000000 -0.0000000002 0.0000000002 -0.0000000003 -0.0000000009 0.0000000002 -0.0000000004 0.0000000010 1.0000000006 0.0000000000 -0.0000000028 0.0000000000 0.0000000000 0.0000000001 -0.0000000003 0.0000000000 0.0000000000 0.0000000003 0.0000000000 0.0000000001 0.0000000000 0.0000000003 -0.0000000008 -0.0000000006 0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000002 0.0000000002 -0.0000000001 0.0000000001 0.0000000000 -0.0000000003 0.0000000020 -0.0000000010 0.0000000001 -0.0000000012 -0.0000000006 0.0000000000 0.0000000002 -0.0000000003 0.0000000000 0.0000000001 -0.0000000002 0.0000000001 -0.0000000001 -0.0000000002 -0.0000000002 0.0000000001 PES full grad-metric norm 0.00151560259 metric norm of rsel befor normalization 2.20464191 rgeq(I,I) is -0.1137738614 -0.1281989172 0.0204014772 -0.2660014678 -0.0911836696 -0.1246786246 0.1279362018 -0.0476042014 -0.1186544736 -0.0243384195 -0.0191283620 -0.1753625791 0.1829525229 -0.0053661239 -0.0930258415 0.0093329232 -0.0187512987 -0.0640837873 0.0022564566 -0.0671141595 -0.1737596370 -0.0138640512 -0.0347312996 -0.1137807718 -0.0043132076 -0.0042293773 -0.1719924543 -0.0183253021 -0.0188731537 -0.0819665448 -0.0222120322 0.0866021568 -0.1115852117 0.0369933226 -0.0707764699 -0.1067842519 0.0132110770 -0.0802431569 -0.1133781017 -0.0514801491 -0.0033709762 -0.1028789662 0.0113794441 0.0139044846 -0.0957038309 0.0055335205 -0.0230198823 -0.1231289477 -0.0444604382 0.0115475751 -0.1715041290 0.0007708658 0.0047846201 -0.1247621190 -0.0401164030 -0.1172275617 -0.1188010874 projected rgnorm 0.000162226246 tang is 0.0001631850 0.0025126469 -0.0019350822 0.0000566228 -0.0067365140 0.0000064141 0.0000880335 0.0021960506 -0.0003816185 0.0019677384 0.0004415432 0.0002723722 -0.0073420304 0.0029336127 0.0024858080 0.0352512079 -0.0199680650 -0.0007824661 -0.0048080978 0.2298822584 0.0013923102 -0.0012355000 -0.0263163238 0.0014948808 -0.0004392061 0.2224496021 0.0014509192 -0.0076901114 -0.0018750400 -0.0004874408 0.0152686307 0.2234045317 -0.0017877403 0.0071991027 0.0168560341 -0.0000580725 -0.0093518240 0.0161491546 -0.0008976510 0.0072909959 0.0165322593 -0.0003160376 0.0015568763 -0.0283842215 0.0005958959 0.0008625312 0.0129987277 -0.0000856604 -0.0007097819 0.0002317459 0.0003067338 0.0000313980 -0.0096999678 0.0000047957 0.0001311036 0.0006121081 -0.0001069700 0.0007324238 tang*gmat*told is -1.00528523 tcov is 0.0005980062 0.0031880066 0.0064400484 0.0022315839 0.0123756596 0.0784559332 -0.0490060152 0.0753488192 0.0132232336 0.0547901561 0.3546591472 0.3376124645 1.8377244398 -0.8890405557 -0.1183965136 -2.5113796760 0.1505051812 -0.1006893590 -3.4269952281 -2.4366651226 -0.0023924492 -0.2696089662 0.2211817265 0.1306363172 0.0922105257 0.0762335952 0.0311814904 0.3530575924 0.8871207660 0.0247429831 0.7186170730 -1.2648662687 0.0309593182 0.0054521717 -0.3487103543 0.0826677156 0.0001700752 -0.0073417401 -0.0986225200 0.0271325095 -0.0726929724 -0.1218121138 0.7343516710 1.8322912499 0.0139898104 -0.2902649303 -1.9415795396 -0.1282660412 0.1776601725 0.0246620736 -0.0287196659 -0.0476289387 0.0954848573 0.0752569986 -0.1793350369 -0.1369620542 0.4325982500 -0.1885812094 delta von pred-step 0.0431550669 step-norm of corrector 0.0712858857 dstep is -0.0000045594 -0.0001580115 0.0001608618 -0.0000873207 0.0005453958 -0.0000158495 0.0000374795 -0.0001850735 0.0000287335 -0.0001781127 -0.0000456883 0.0001119753 0.0004093542 0.0001480650 -0.0003910637 -0.0024448162 0.0018639693 0.0000664722 0.0007958168 -0.0173237189 -0.0002709350 0.0009850076 -0.0092592683 -0.0000421811 0.0000091234 -0.0162773267 -0.0000729434 0.0001660577 -0.0001769302 0.0003812194 -0.0010406445 -0.0163607351 0.0000821254 -0.0004135784 0.0026527887 0.0000258011 0.0008562135 0.0026679195 0.0000452852 -0.0005815926 0.0029043794 0.0003135254 -0.0010072163 -0.0098084120 -0.0000404633 0.0000314668 -0.0000637498 0.0000121471 0.0000687243 -0.0000570752 -0.0000196564 0.0000097959 0.0008396098 0.0000013192 -0.0000038658 -0.0000903063 -0.0000014061 0.0000126367 dNewtonStep norm whould be: 14.785974 +++++++++++++++++++++++++++++++++++++++ Step LA = 19 svd of hessian smallest SVD of hessian is 0.000631899976 Product of SVD of hessian is 1.82824984E-37 vector of singular values of hessian 1.1982799573 1.1451809135 0.8804559064 0.8351335771 0.7892267892 0.6822843351 0.6010481201 0.5462142487 0.5426315315 0.5283791222 0.5028755464 0.4970351976 0.4933609836 0.4690369176 0.4625644608 0.4288762116 0.4131626248 0.4107539939 0.4062854357 0.4006722438 0.3935685940 0.3944300656 0.3860499350 0.3797696553 0.3801075751 0.3755683146 0.3677191069 0.3584116461 0.3556508954 0.3528624827 0.3533728151 0.3312539986 0.3352765023 0.2976159018 0.2882411140 0.2737260435 0.2770036783 0.2579696290 0.2644241986 0.2651668069 0.2366977670 0.2109347803 0.2038447466 0.2026121460 0.1888043248 0.1811677553 0.1379602259 0.1507586575 0.1454721085 0.0988351358 0.0827647334 0.0574438719 0.0530923188 0.0245879536 0.0259992423 0.0118118355 0.0017890728 0.0006319000 0.0009978480 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00789029948 Product of SVD of ginv(i,i) is 2.22987238E-14 vector of singular values 2.6645764420 2.1663029872 1.6535810401 0.7968971880 0.3272613493 6.4803873701 5.5294309917 4.8864496444 4.1291951841 3.8175122912 3.6213267611 3.4042449813 3.2040100706 3.0700147284 2.9780085044 2.8008677931 2.7210934689 2.5958559886 2.2753007619 2.1523837980 1.9732159147 1.7402491276 1.4979658887 1.3981900041 1.1281734706 0.9799126061 0.9256711829 0.8382384284 0.7136276060 0.6760257576 0.6305131679 0.5704715601 0.5125156433 0.4879564354 0.4287209173 0.4179942599 0.4004420975 0.3092615854 0.2948364738 0.2845074809 0.2567628034 0.2510626693 0.2375211040 0.2489385979 0.2003709530 0.1935072253 0.1830909460 0.1654454192 0.1588952485 0.1162294260 0.0969790539 0.0852240912 0.0661266478 0.0545614896 0.0288776041 0.0078902995 0.0164114675 0.0201879669 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 19 ITall = 53+ 3 X is 1.0826825208 1.5053980709 108.6928382421 1.2294446873 121.0153244001 1.0808418262 108.9662527404 -53.1321910180 1.0803982250 113.3474557131 -175.0748980399 1.3569011447 115.8934751519 -114.0676311371 1.4528843754 125.2437542856 182.6810975785 1.5332962216 109.9891759377 84.9387314185 1.2304841343 119.6308286392 29.3888746101 1.0863547609 105.0656913630 -163.7023705031 0.9914420207 117.0921244478 -16.4192909470 1.5328104212 113.4284587913 -46.9162096961 1.0809678166 109.1103966226 -43.9341902186 1.0841632343 110.3463092582 -161.7076725640 1.0773664429 112.0310594363 75.2091772996 1.3477379300 117.3565688220 -155.7166702622 1.4542324167 122.9102753186 186.6250358264 1.0831014425 110.4975902934 120.2727533005 0.9897901303 119.4115964861 10.0997421359 1.0766484264 108.6319819956 0.6542535563 1.0818390206 110.7675915250 told is read -0.0001631850 -0.0025126469 0.0019350822 -0.0000566228 0.0067365140 -0.0000064141 -0.0000880335 -0.0021960506 0.0003816185 -0.0019677384 -0.0004415432 -0.0002723722 0.0073420304 -0.0029336127 -0.0024858080 -0.0352512079 0.0199680650 0.0007824661 0.0048080978 -0.2298822584 -0.0013923102 0.0012355000 0.0263163238 -0.0014948808 0.0004392061 -0.2224496021 -0.0014509192 0.0076901114 0.0018750400 0.0004874408 -0.0152686307 -0.2234045317 0.0017877403 -0.0071991027 -0.0168560341 0.0000580725 0.0093518240 -0.0161491546 0.0008976510 -0.0072909959 -0.0165322593 0.0003160376 -0.0015568763 0.0283842215 -0.0005958959 -0.0008625312 -0.0129987277 0.0000856604 0.0007097819 -0.0002317459 -0.0003067338 -0.0000313980 0.0096999678 -0.0000047957 -0.0001311036 -0.0006121081 0.0001069700 -0.0007324238 Cartesian Rs * told = -0.389885255 energy= -492.628441 gradient is -0.0000036000 0.0000035000 0.0000032000 -0.0000072000 0.0000013000 -0.0000641000 -0.0002016000 -0.0000686000 -0.0001145000 0.0002413000 -0.0006507000 -0.0002821000 -0.0011170000 0.0011843000 0.0001081000 0.0015399000 -0.0000967000 0.0001508000 0.0053328000 0.0031455000 0.0000248000 0.0003523000 0.0001027000 -0.0000876000 -0.0001227000 -0.0000285000 0.0000201000 -0.0005286000 -0.0013720000 -0.0002506000 -0.0016390000 0.0025974000 -0.0000675000 -0.0000989000 0.0005595000 -0.0001572000 0.0001044000 -0.0001177000 0.0001508000 -0.0003750000 0.0000299000 0.0002710000 -0.0016658000 -0.0014880000 0.0000000000 0.0009699000 0.0022618000 0.0001631000 -0.0002157000 0.0001276000 0.0000280000 0.0000092000 -0.0000089000 -0.0001107000 0.0002586000 0.0002671000 -0.0004154000 0.0001547000 Diag of Hessian is 0.3776460000 0.3328393000 0.2554617000 0.8196027000 0.6386314000 0.3823953000 0.2582846000 0.2019455000 0.3805318000 0.2728516000 0.1923330000 0.5150275000 0.6824725000 0.1384262000 0.3980877000 0.5247147000 0.0623032000 0.3061329000 0.5570073000 0.2950781000 0.8123419000 0.6841657000 0.1589820000 0.3618529000 0.3272756000 0.2676037000 0.5421660000 0.3311463000 0.0430250000 0.3151944000 0.5818836000 0.3236720000 0.3810381000 0.2639202000 0.2085590000 0.3697944000 0.2706537000 0.2184424000 0.3918272000 0.2732269000 0.2105314000 0.5416210000 0.7275043000 0.1484812000 0.3893540000 0.4408007000 0.0525369000 0.3712663000 0.2989886000 0.2107278000 0.5497427000 0.3184377000 0.0381993000 0.3942675000 0.2927750000 0.2178459000 0.3746879000 0.2963920000 PES Cartesian grad norm 0.00824233562 projected Cart. grad norm 0.00756448681 ( point ) in bohr,radian 2.0459740277 2.8447908738 1.8970479007 2.3233144069 2.1121158562 2.0424956180 1.9018198839 -0.9273316721 2.0416573330 1.9782863010 -3.0556334084 2.5641722729 2.0227227230 -1.9908557333 2.7455543432 2.1859158798 3.1883866339 2.8975107530 1.9196732617 1.4824605257 2.3252786776 2.0879518466 0.5129326254 2.0529135577 1.8337422452 -2.8571453586 1.8735544218 2.0436430998 -0.2865706879 2.8965927230 1.9797000714 -0.8188423318 2.0427337054 1.9043356692 -0.7667962735 2.0487721715 1.9259064140 -2.8223313120 2.0359280935 1.9553108517 1.3126477716 2.5468563017 2.0482585248 -2.7177685963 2.7481017728 2.1451889888 3.2572213418 2.0467656752 1.9285467661 2.0991555455 1.8704328005 2.0841255237 0.1762737539 2.0345712386 1.8959857588 0.0114188787 2.0443800429 1.9332591766 ginv I,I is 1.9999999681 2.0000000360 0.8350433488 1.9999999587 0.7735756951 1.9999999822 0.8384142980 1.7617383228 2.0000001695 0.8634043318 1.0789072028 2.0000001614 0.6710494934 1.1185767367 2.0000000363 0.7334386555 0.7281936699 1.9999999120 0.5894823410 1.2763100298 2.0000000594 0.7548808270 1.5168522958 2.0000000413 0.8321093329 1.0254130189 2.0000001089 1.0635481245 2.0748780721 1.9999999150 0.6036837969 1.6322151846 2.0000000925 0.8283325868 1.3996356362 1.9999998751 0.8320282132 0.8696155832 1.9999998940 0.8480959860 1.3173932456 1.9999999801 0.6710958432 0.7327033484 1.9999999171 0.7284201451 0.6913825886 2.0000001101 0.8667517122 1.2391464846 2.0000001193 1.0861799181 2.2573725915 2.0000000302 0.8622637757 1.9387492435 1.0610244275 0.8693674907 gmat I,I is 0.5852431576 0.8647530668 1.8060969701 0.6204902815 1.8756035512 0.8370107881 2.7515614093 2.1290853530 0.8044247053 2.7307650556 1.7179166627 1.4462122151 17.5291613031 3.1155448663 2.4332856285 24.6937698909 15.9268123931 4.2468634799 68.6415321687 26.1123332839 0.9398455036 5.0613763955 3.7342475238 0.9524658280 3.8647701818 3.5260566682 0.9296056972 3.1720284536 2.5540778073 2.9229015238 31.8935314016 21.6223299993 0.9289426492 3.6473981547 3.1346773365 0.9076308902 3.6577226002 3.1936813890 0.8697513427 3.8257349701 3.2293949184 3.4525828564 42.2397426201 20.3040107684 3.3421330881 21.8924723266 16.8985502684 0.9052331071 3.7354784225 3.3151196870 0.9208074552 3.2663459433 2.4144019352 0.8694112467 3.9159705550 3.3586939606 4.5915892983 3.7175016722 ginv*gmat I,I is 1.0000000001 1.0000000001 0.9999999999 1.0000000000 1.0000000001 1.0000000002 0.9999999998 0.9999999998 1.0000000000 1.0000000001 0.9999999998 1.0000000001 1.0000000006 1.0000000001 1.0000000002 0.9999999989 1.0000000013 0.9999999994 0.9999999999 0.9999999977 0.9999999999 1.0000000001 1.0000000002 0.9999999999 0.9999999999 1.0000000001 1.0000000000 1.0000000000 1.0000000000 0.9999999996 0.9999999997 1.0000000018 0.9999999999 0.9999999999 0.9999999999 1.0000000000 0.9999999999 0.9999999996 1.0000000000 1.0000000000 1.0000000001 0.9999999999 1.0000000002 1.0000000014 0.9999999998 0.9999999990 0.9999999990 1.0000000000 0.9999999999 0.9999999999 0.9999999999 0.9999999999 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000003 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000004 -0.0000000002 0.0000000000 0.0000000003 0.0000000002 0.0000000000 0.0000000009 -0.0000000001 -0.0000000005 -0.0000000012 1.0000000013 0.0000000006 -0.0000000057 0.0000000009 -0.0000000001 -0.0000000002 0.0000000001 0.0000000000 0.0000000002 0.0000000002 -0.0000000001 0.0000000004 0.0000000000 0.0000000003 -0.0000000029 -0.0000000017 0.0000000002 -0.0000000002 0.0000000001 -0.0000000001 0.0000000005 0.0000000004 0.0000000000 0.0000000001 -0.0000000005 -0.0000000001 0.0000000044 -0.0000000006 0.0000000003 -0.0000000020 -0.0000000011 0.0000000000 0.0000000004 -0.0000000003 -0.0000000001 0.0000000003 -0.0000000001 0.0000000002 -0.0000000001 -0.0000000002 0.0000000001 0.0000000002 PES full grad-metric norm 0.00148285727 metric norm of rsel befor normalization 2.20806471 rgeq(I,I) is -0.1138312430 -0.1282345635 0.0203726700 -0.2664381860 -0.0909651179 -0.1246849836 0.1280553520 -0.0475968241 -0.1186524111 -0.0243916252 -0.0191386203 -0.1752758463 0.1828207572 -0.0053626987 -0.0933945796 0.0095219752 -0.0184363805 -0.0638769591 0.0023236110 -0.0664465125 -0.1738545604 -0.0133796206 -0.0349951085 -0.1136668250 -0.0043490453 -0.0042617884 -0.1718625364 -0.0188133732 -0.0188334144 -0.0819571109 -0.0224492959 0.0858400899 -0.1115413052 0.0368815573 -0.0707902259 -0.1067669834 0.0133674409 -0.0801239656 -0.1133591503 -0.0514370879 -0.0033875136 -0.1027744252 0.0108708372 0.0139517410 -0.0957161016 0.0054544891 -0.0229866061 -0.1231293982 -0.0444476750 0.0115933420 -0.1714981315 0.0008496077 0.0048406076 -0.1247627625 -0.0401103000 -0.1173639405 -0.1179800175 projected rgnorm 4.21867191E-05 tang is 0.0001666768 0.0023430921 -0.0019071917 -0.0001286247 -0.0061507557 -0.0000207296 0.0001965519 0.0019046804 -0.0003623065 0.0018513785 0.0001053072 0.0005061289 -0.0069843070 0.0038139404 0.0016281005 0.0324507478 -0.0190410987 -0.0008419197 -0.0026437317 0.2111096555 0.0009383518 0.0008337464 -0.0476101323 0.0015061346 -0.0006700866 0.2055873392 0.0013230750 -0.0080884943 -0.0057218291 0.0002062198 0.0137378180 0.2060371574 -0.0016555164 0.0065730011 0.0241458255 -0.0000930466 -0.0082065749 0.0235674027 -0.0009773939 0.0064846284 0.0239073444 0.0003262876 -0.0005234090 -0.0509659988 0.0005194835 0.0011084238 0.0147495732 -0.0000426402 -0.0007155483 0.0002551012 0.0003053530 0.0000084842 -0.0084642019 0.0000018488 0.0001932149 0.0006303985 -0.0001116823 0.0008543215 tang*gmat*told is -0.993435883 tcov is 0.0005826903 0.0030026128 0.0061214744 0.0021555585 0.0114311320 0.0890087986 -0.0749129702 0.0697546431 0.0001305203 0.0789495494 0.3436999853 0.3728103430 1.9634447488 -0.8760087249 -0.1104813450 -2.7195086696 0.2272117021 -0.1006653114 -3.4788575136 -2.2330486444 0.0003210223 -0.3026718282 0.3510897211 0.1366162335 0.0600192486 0.0902315252 0.0282081456 0.3254618007 0.8415035610 0.0153485812 0.8652266326 -1.3645814475 0.0296023833 0.0112664205 -0.3725096217 0.0905575014 -0.0274092419 -0.0014074949 -0.1076598149 0.0359668794 -0.0601840423 -0.1218955804 0.7679725222 2.2133091203 0.0187040104 -0.2639594439 -1.9146408836 -0.1390557827 0.1793559839 0.0796686933 -0.0334110636 -0.0531620441 0.1744765395 0.0849218270 -0.1928568670 -0.0782952027 0.4574920216 -0.1835446853 Convergence (no ERROR) - go to next Pred, LA= 19 Energy at pes(x*) = -4.92628441E+02 ch2 1.08268252 cc3 1.50539807 cch3 108.692838 oc4 1.22944469 occ4 121.015324 hc5 1.08084183 hcc5 108.966253 dih5 -53.132191 hc6 1.08039822 hcc6 113.347456 dih6 -175.074898 nc7 1.35690114 ncc7 115.893475 dih7 -114.067631 cn8 1.45288438 cnc8 125.243754 dih8 182.681098 cc9 1.53329622 ccn9 109.989176 dih9 84.9387314 oc10 1.23048413 occ10 119.630829 dih10 29.3888746 hc11 1.08635476 hcn11 105.065691 dih11 -163.702371 hn12 0.991442021 hnc12 117.092124 dih12 -16.4192909 cc13 1.53281042 ccn13 113.428459 dih13 -46.9162097 hc14 1.08096782 hcc14 109.110397 dih14 -43.9341902 hc15 1.08416323 hcc15 110.346309 dih15 -161.707673 hc16 1.07736644 hcc16 112.031059 dih16 75.2091773 nc17 1.34773793 ncc17 117.356569 dih17 -155.71667 cn18 1.45423242 cnc18 122.910275 dih18 186.625036 hc19 1.08310144 hcn19 110.49759 dih19 120.272753 hn20 0.98979013 hnc20 119.411596 dih20 10.0997421 hc21 1.07664843 hcn21 108.631982 dih21 0.654253556 hc22 1.08183902 hcn22 110.767592 new step of NewtonTrajectory: Predictor energy before predictor -492.628441 in a.u. absolute in kcal to global Min: 5.47470932 guess point of predictor ch2 1.0826650498 cc3 1.5052852687 cch3 108.6979076946 oc4 1.2300773891 occ4 120.9694821207 hc5 1.0808622165 hcc5 108.9603900725 dih5 -53.0990698397 hc6 1.0804171291 hcc6 113.3504818216 dih6 -175.0336616351 nc7 1.3561313670 ncc7 115.9785148699 dih7 -114.2338464831 cn8 1.4542911970 cnc8 125.3817961642 dih8 181.9886758550 cc9 1.5328648445 ccn9 110.3022475782 dih9 84.4481470429 oc10 1.2307719491 occ10 119.5426754562 dih10 37.4550938858 hc11 1.0857001002 hcn11 105.0877018179 dih11 -164.0457585462 hn12 0.9914636928 hnc12 117.1495077265 dih12 -15.3097768255 cc13 1.5329128775 ccn13 113.4006862721 dih13 -47.1339793207 hc14 1.0811522215 hcc14 109.1573262187 dih14 -45.1177503278 hc15 1.0840618742 hcc15 110.2559697175 dih15 -162.9694015312 hc16 1.0774707196 hcc16 112.0202639957 dih16 74.1527618636 nc17 1.3472041588 ncc17 117.3743938585 dih17 -147.3679306968 cn18 1.4540584373 cnc18 122.8985959890 dih18 186.1378278431 hc19 1.0830710647 hcn19 110.5032701846 dih19 120.3029592517 hn20 0.9904225478 hnc20 119.3294950995 dih20 9.3557985429 hc21 1.0767013216 hcn21 108.6573357402 dih21 0.6787789388 hc22 1.0819476887 hcn22 110.7628362797 Node 20 ITall 57 30 20 0.000100000012 57 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 20 svd of hessian smallest SVD of hessian is 0.00049399397 Product of SVD of hessian is 2.29074848E-37 vector of singular values of hessian 1.2286851731 1.1428711424 0.8997678916 0.8323027049 0.7849567554 0.6825365031 0.6017322481 0.5444584554 0.5425661026 0.5344318463 0.5036939997 0.4970176219 0.4936315922 0.4695597156 0.4628697717 0.4260699046 0.4133148686 0.4107697531 0.4063827297 0.4007985288 0.3935916528 0.3943111211 0.3854299892 0.3797096763 0.3801232630 0.3756766367 0.3679568783 0.3590227547 0.3555064426 0.3529767858 0.3533996241 0.3345050350 0.3255717038 0.3008022783 0.2870790848 0.2760557244 0.2770038390 0.2605402930 0.2653974712 0.2643872057 0.2365534617 0.1896702460 0.2031714662 0.2056956060 0.2118801156 0.1811290536 0.1380252535 0.1503280671 0.1455318861 0.0991647040 0.0827189633 0.0585260797 0.0534207853 0.0247979486 0.0275618928 0.0144549051 0.0017538585 0.0005606559 0.0004939940 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00806383504 Product of SVD of ginv(i,i) is 1.86695784E-14 vector of singular values 2.6640215796 2.1663746384 1.6539961347 0.7965488161 0.3271490325 6.4854602472 5.5005211253 4.9369782711 4.1200751680 3.8172914985 3.6177719044 3.4116019698 3.1970556202 3.0757032594 2.9790967747 2.7971339676 2.7130930299 2.6039058939 2.2734519392 2.1620615669 1.9602241216 1.7393829295 1.5051833970 1.3910572353 1.1271761323 0.9775906841 0.9241567694 0.8418031437 0.7109745066 0.6769899139 0.6337104659 0.5695231230 0.5120143388 0.4880313030 0.4288668410 0.4173176003 0.4003608685 0.3082710407 0.2947508099 0.2847453358 0.2568127485 0.2381559378 0.2512104934 0.2493582613 0.2006837456 0.1938458821 0.1813474131 0.1639062506 0.1432039313 0.1159804079 0.0975923941 0.0842355417 0.0673611811 0.0525022093 0.0291452989 0.0080638350 0.0152825018 0.0203899770 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 20 ITall = 57+ 0 X is 1.0826650498 1.5052852687 108.6979076946 1.2300773891 120.9694821207 1.0808622165 108.9603900725 -53.0990698397 1.0804171291 113.3504818216 -175.0336616351 1.3561313670 115.9785148699 -114.2338464831 1.4542911970 125.3817961642 181.9886758550 1.5328648445 110.3022475782 84.4481470429 1.2307719491 119.5426754562 37.4550938858 1.0857001002 105.0877018179 -164.0457585462 0.9914636928 117.1495077265 -15.3097768255 1.5329128775 113.4006862721 -47.1339793207 1.0811522215 109.1573262187 -45.1177503278 1.0840618742 110.2559697175 -162.9694015312 1.0774707196 112.0202639957 74.1527618636 1.3472041588 117.3743938585 -147.3679306968 1.4540584373 122.8985959890 186.1378278431 1.0830710647 110.5032701846 120.3029592517 0.9904225478 119.3294950995 9.3557985429 1.0767013216 108.6573357402 0.6787789388 1.0819476887 110.7628362797 IFLAG is 0 told is read -0.0001666768 -0.0023430921 0.0019071917 0.0001286247 0.0061507557 0.0000207296 -0.0001965519 -0.0019046804 0.0003623065 -0.0018513785 -0.0001053072 -0.0005061289 0.0069843070 -0.0038139404 -0.0016281005 -0.0324507478 0.0190410987 0.0008419197 0.0026437317 -0.2111096555 -0.0009383518 -0.0008337464 0.0476101323 -0.0015061346 0.0006700866 -0.2055873392 -0.0013230750 0.0080884943 0.0057218291 -0.0002062198 -0.0137378180 -0.2060371574 0.0016555164 -0.0065730011 -0.0241458255 0.0000930466 0.0082065749 -0.0235674027 0.0009773939 -0.0064846284 -0.0239073444 -0.0003262876 0.0005234090 0.0509659988 -0.0005194835 -0.0011084238 -0.0147495732 0.0000426402 0.0007155483 -0.0002551012 -0.0003053530 -0.0000084842 0.0084642019 -0.0000018488 -0.0001932149 -0.0006303985 0.0001116823 -0.0008543215 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.359323978 energy= -492.628574 gradient is 0.0000106000 -0.0000820000 0.0000092000 0.0004306000 -0.0003038000 -0.0000627000 -0.0002100000 -0.0000708000 -0.0001216000 0.0001409000 -0.0005845000 -0.0004730000 -0.0010399000 0.0013683000 0.0006749000 0.0015212000 -0.0000219000 -0.0006844000 0.0113680000 -0.0013554000 -0.0002181000 0.0018443000 0.0014832000 0.0000649000 0.0000209000 0.0003041000 0.0000523000 -0.0015855000 -0.0010733000 -0.0000754000 0.0024170000 0.0067871000 -0.0000286000 -0.0003875000 0.0001749000 -0.0001823000 0.0004475000 -0.0006889000 0.0000723000 -0.0005948000 0.0013540000 0.0005112000 -0.0057445000 -0.0014915000 0.0000960000 0.0008314000 0.0023116000 0.0001227000 -0.0001577000 0.0001600000 0.0011703000 -0.0008668000 -0.0005284000 -0.0000969000 0.0003528000 0.0002633000 -0.0003367000 0.0002437000 Diag of Hessian is 0.3777249000 0.3330094000 0.2555321000 0.8165507000 0.6388100000 0.3823328000 0.2584114000 0.2019949000 0.3804867000 0.2729196000 0.1923521000 0.5167372000 0.6816498000 0.1394055000 0.3952201000 0.5219723000 0.0612761000 0.3085289000 0.5423478000 0.3209844000 0.8111762000 0.6700624000 0.1611873000 0.3635727000 0.3272680000 0.2676471000 0.5421816000 0.3315533000 0.0418571000 0.3144846000 0.5862624000 0.3465488000 0.3805317000 0.2634795000 0.2084448000 0.3703402000 0.2697801000 0.2203037000 0.3912896000 0.2720419000 0.2136298000 0.5423109000 0.7534818000 0.1494635000 0.3895072000 0.4402350000 0.0533282000 0.3713397000 0.2988498000 0.2105738000 0.5478576000 0.3220471000 0.0405766000 0.3941151000 0.2928017000 0.2178008000 0.3744803000 0.2963376000 PES Cartesian grad norm 0.0157155277 projected Cart. grad norm 0.0153355634 ( point ) in bohr,radian 2.0459410123 2.8445777085 1.8971363793 2.3245100404 2.1113157574 2.0425341501 1.9017175610 -0.9267535984 2.0416930566 1.9783391165 -3.0549136974 2.5627176034 2.0242069461 -1.9937567383 2.7482128515 2.1883251651 3.1763015950 2.8966955682 1.9251373926 1.4738982131 2.3258225689 2.0864132834 0.6537147100 2.0516764279 1.8341264001 -2.8631386106 1.8735953762 2.0446446269 -0.2672060134 2.8967863375 1.9792153495 -0.8226431287 2.0430821803 1.9051547452 -0.7874532943 2.0485806286 1.9243296915 -2.8443526367 2.0361251480 1.9551224357 1.2942098440 2.5458476201 2.0485696304 -2.5720556025 2.7477729993 2.1449851461 3.2487179584 2.0467082694 1.9286458989 2.0996827388 1.8716278967 2.0826925842 0.1632894887 2.0346711961 1.8964282651 0.0118469274 2.0445853959 1.9331761819 ginv I,I is 1.9999999480 1.9999999547 0.8351347242 1.9999999463 0.7729556281 2.0000000927 0.8384062503 1.7594898034 2.0000000694 0.8634489803 1.0778095107 1.9999999017 0.6718749603 1.1194326893 2.0000000264 0.7337636763 0.7293230460 1.9999998921 0.5903331762 1.2896969192 1.9999999972 0.7544518196 1.4912881866 1.9999998556 0.8322667277 1.0283594529 2.0000001889 1.0643435415 2.0843320644 1.9999999332 0.6029237214 1.6355887181 1.9999999065 0.8283725473 1.3944236915 1.9999999342 0.8315901802 0.8659745181 1.9999999946 0.8478907341 1.3219744404 2.0000000785 0.6716336943 0.7572580329 2.0000000866 0.7287589907 0.6910045609 1.9999999235 0.8668933434 1.2392166279 2.0000002175 1.0851203046 2.2546424174 2.0000001466 0.8624376261 1.9396102790 1.0289610757 0.8695142529 gmat I,I is 0.5852454733 0.8646423846 1.8058941951 0.6204162313 1.8774977587 0.8388824312 2.7578287580 2.1203133521 0.8033148024 2.7323473407 1.7119703343 1.4422687257 17.6822488313 3.1309542082 2.4156455875 24.9905394241 15.7585007453 4.3272086844 68.3852778174 26.7997521819 0.9404584929 5.0705981223 3.7562411342 0.9552250748 3.8591947825 3.5234758910 0.9308010669 3.1672183973 2.5475340298 2.9047987345 31.7080667380 22.3384401762 0.9301778308 3.6460716176 3.1359185364 0.9084441740 3.6477759834 3.2204849818 0.8723460344 3.8296796530 3.2342884681 3.4313107053 41.4111955227 20.7083318027 3.4734836981 21.0869917610 17.8229346592 0.9089347791 3.7599436957 3.3627261335 0.9218171107 3.2765366528 2.4383761601 0.8695317206 3.9214369158 3.4327028042 5.4624073436 3.7839019674 ginv*gmat I,I is 1.0000000001 1.0000000000 1.0000000001 1.0000000000 1.0000000001 1.0000000001 1.0000000001 1.0000000000 1.0000000001 1.0000000003 1.0000000002 1.0000000002 1.0000000017 1.0000000001 0.9999999998 1.0000000003 0.9999999999 1.0000000001 1.0000000040 0.9999999997 1.0000000001 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000002 1.0000000001 0.9999999998 1.0000000002 1.0000000000 0.9999999986 0.9999999991 0.9999999999 0.9999999997 0.9999999998 1.0000000000 1.0000000001 0.9999999999 1.0000000000 0.9999999998 1.0000000001 1.0000000004 0.9999999998 0.9999999998 1.0000000001 1.0000000021 1.0000000000 1.0000000002 1.0000000004 1.0000000003 1.0000000000 0.9999999998 0.9999999999 0.9999999999 0.9999999999 1.0000000000 0.9999999999 1.0000000002 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 -0.0000000001 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 0.0000000002 -0.0000000001 0.0000000002 -0.0000000002 0.9999999999 -0.0000000003 0.0000000023 -0.0000000015 0.0000000001 -0.0000000001 -0.0000000002 0.0000000000 0.0000000000 0.0000000002 0.0000000000 -0.0000000001 0.0000000000 -0.0000000003 0.0000000017 0.0000000014 -0.0000000001 0.0000000001 -0.0000000001 0.0000000000 -0.0000000004 -0.0000000004 0.0000000000 -0.0000000004 0.0000000001 0.0000000001 -0.0000000026 0.0000000003 -0.0000000002 0.0000000011 0.0000000005 0.0000000000 -0.0000000003 0.0000000001 0.0000000001 -0.0000000001 0.0000000001 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 -0.0000000001 PES full grad-metric norm 0.00394225195 metric norm of rsel befor normalization 2.22083152 rgeq(I,I) is -0.1138645555 -0.1282622082 0.0203960642 -0.2660592526 -0.0910453667 -0.1247135472 0.1280056739 -0.0475964518 -0.1185837185 -0.0241765180 -0.0189831392 -0.1763515237 0.1819869400 -0.0053052130 -0.0932484716 0.0066694993 -0.0177804918 -0.0672205591 0.0020681725 -0.0766040314 -0.1744882381 -0.0203012724 -0.0308823180 -0.1141837860 -0.0044033150 -0.0042072476 -0.1719093441 -0.0166210701 -0.0167757369 -0.0822188457 -0.0206285471 0.0933077079 -0.1112417026 0.0377150728 -0.0714730932 -0.1068833682 0.0121541891 -0.0800138402 -0.1128986148 -0.0517440187 -0.0035316752 -0.1026237688 0.0177870268 0.0133727076 -0.0956876145 0.0050413352 -0.0232442450 -0.1231106111 -0.0445298236 0.0113553706 -0.1707869662 0.0006561698 0.0045879098 -0.1247291197 -0.0400682363 -0.1172695459 -0.1220592222 rgrad is -0.0002811736 0.0001496337 0.0009961858 -0.0003343580 -0.0001994022 0.0001995190 0.0000370501 0.0001096411 -0.0002874777 0.0000091348 -0.0005641420 0.0006468976 0.0005430358 -0.0011506302 0.0011775394 0.0009279869 -0.0005408191 0.0005079940 0.0000000769 -0.0008450174 0.0001884106 0.0021760911 -0.0008513295 0.0011777335 0.0008453749 0.0008505328 -0.0008530419 -0.0004893488 0.0021553406 -0.0007153535 0.0012332954 0.0011225182 -0.0010077938 -0.0007804071 -0.0003615406 0.0000766838 0.0003412212 -0.0010450042 0.0004928902 -0.0006820793 0.0009826983 0.0001594417 0.0006009492 0.0000762612 -0.0002119565 0.0007530941 -0.0000848698 0.0001143018 0.0002946444 0.0009239817 -0.0001289370 0.0004930178 -0.0000523963 0.0001438627 0.0000564085 0.0001548359 -0.0001521062 projected rgnorm 0.00560515356 tang is 0.0001101844 0.0015841677 -0.0009789532 -0.0005813579 -0.0041777969 -0.0000397532 -0.0002102378 0.0010396782 -0.0002233506 0.0012215162 0.0002989778 0.0011893446 -0.0052140415 0.0034846568 -0.0007058609 0.0215903500 -0.0031294374 -0.0008578314 -0.0008626085 0.1499286233 -0.0001591865 0.0050527998 -0.1035214390 0.0018678069 0.0000219637 0.1495926839 0.0009861678 -0.0076141946 -0.0085540023 0.0017389518 0.0099603298 0.1499863566 -0.0015107960 0.0048950143 0.0453765238 0.0000921262 -0.0047093925 0.0459017653 -0.0009153078 0.0038462974 0.0457285962 0.0017641335 -0.0043705334 -0.1093679102 0.0004981444 0.0009717375 0.0125712417 -0.0000869528 -0.0001881236 -0.0001712297 0.0002137824 0.0004431059 -0.0078813216 -0.0000015687 0.0000349395 -0.0000706304 0.0000413564 0.0005855849 tang*gmat*told is -0.961731044 tcov is 0.0003068045 0.0019807586 0.0036667633 0.0017270198 0.0077561561 0.0985864711 -0.1103289268 0.1118586775 -0.0437484487 0.1420732665 0.2616297020 0.4657228118 2.2542195885 -0.7925971910 -0.0688932108 -3.1566928499 0.1859913803 -0.0734552907 -3.0739467276 -1.4444230359 0.0195411224 -0.3299411094 0.7041236543 0.1474433643 -0.0324877935 0.1076587735 0.0248166006 0.2113591968 0.6704816344 -0.0410458033 1.1154341557 -1.6151022989 0.0294913636 -0.0094294706 -0.4186542658 0.0992170714 -0.0995218140 0.0203310047 -0.1310224400 0.0502050109 -0.0501889498 -0.0042550802 0.1747034142 3.3189365808 0.0642356614 0.2497154348 -1.6592213303 -0.1374865425 0.1031969328 0.2591667449 -0.0412510888 -0.1001111302 0.3794541128 0.0846150792 -0.1874326694 0.1447928433 0.6228762610 -0.1291235808 delta von pred-step 0.314951641 step-norm of corrector 0.648626028 dstep is -0.0000651660 -0.0015788293 0.0012437544 -0.0006250257 0.0055895951 -0.0000040535 0.0003212704 -0.0018107194 0.0002025953 -0.0016672618 -0.0006885731 0.0003202441 0.0040550982 -0.0005318103 -0.0029230078 -0.0263473348 0.0206625137 0.0013927988 -0.0042219806 -0.1502973652 -0.0007469426 -0.0021476732 -0.0603178399 -0.0002479401 -0.0002038433 -0.1516477123 -0.0011047686 0.0068613393 -0.0127907852 -0.0014350928 -0.0094949776 -0.1543404636 0.0010094603 -0.0054964871 -0.0095931936 0.0002301963 0.0069152907 -0.0081860447 0.0008515944 -0.0043108115 -0.0117443109 -0.0004414381 0.0025890279 -0.0613833177 -0.0001927094 -0.0007792279 -0.0030368752 0.0000216374 0.0005486359 -0.0005886153 -0.0014089154 0.0009391029 0.0276192522 -0.0000868900 -0.0005333723 -0.0010664907 -0.0004077731 -0.0008055044 dNewtonStep norm whould be: 21.3654624 +++++++++++++++++++++++++++++++++++++++ Step LA = 20 svd of hessian smallest SVD of hessian is 0.000595576698 Product of SVD of hessian is 4.65352848E-37 vector of singular values of hessian 1.1965860631 1.1155714586 0.8802793651 0.8282900036 0.7838609386 0.6645277214 0.6019407568 0.5465791558 0.5438829520 0.5314436588 0.5056512963 0.4971789942 0.4922976329 0.4678741776 0.4634953373 0.4249412582 0.4132978344 0.4108640425 0.4063388920 0.4003977072 0.3936816433 0.3944435454 0.3853326324 0.3799083571 0.3801996369 0.3754695606 0.3682037855 0.3277131113 0.3354105268 0.3576359406 0.3532318427 0.3558210555 0.3541637972 0.2996709024 0.2860463866 0.2738575544 0.2770271042 0.2594726856 0.2657412175 0.2641190802 0.2346059054 0.2108139669 0.2052373980 0.2029537707 0.1914879012 0.1810307631 0.1378338561 0.1506054140 0.1454946081 0.1008509229 0.0829344465 0.0574221310 0.0528759892 0.0242649610 0.0259266147 0.0125029809 0.0048207749 0.0005955767 0.0015146597 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00797463058 Product of SVD of ginv(i,i) is 1.78180089E-14 vector of singular values 2.6684917696 2.1662233317 1.6498200884 0.7986196173 0.3277607950 6.1857285759 5.6207148943 4.9426592742 4.1335499771 3.8157073274 3.6121636309 3.4137704260 3.1994407791 3.0692339242 2.9952738393 2.7864716852 2.7153632280 2.5847796189 2.2541752239 2.1751220171 1.9610036530 1.7416930081 1.5081302739 1.3868500066 1.1253297358 0.9805903877 0.9253521708 0.8405163882 0.7147039999 0.6797847356 0.6306291097 0.5654697535 0.5148841283 0.4864325991 0.4297520091 0.4184442852 0.4004764819 0.3060648184 0.2945963172 0.2878899631 0.2569349291 0.2377928744 0.2506741988 0.2487912212 0.1976987704 0.1918951289 0.1832046473 0.1655190178 0.1447566493 0.1132303221 0.0953064968 0.0851785905 0.0676665044 0.0524197336 0.0288736481 0.0079746306 0.0146332235 0.0218398392 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 20 ITall = 57+ 1 X is 1.0826305655 1.5044497884 108.7691695724 1.2297466398 121.2897423275 1.0808600715 108.9787975100 -53.2028164181 1.0805243379 113.2549547580 -175.0731139663 1.3563008328 116.2108548803 -114.2643169713 1.4527444083 123.8722050797 183.1725506825 1.5336018817 110.0603459063 75.8367423449 1.2303766842 119.4196228467 33.9991362274 1.0855688960 105.0760224559 -172.7345324317 0.9908790746 117.5426335103 -16.0426348331 1.5321534593 112.8566641305 -55.9770364950 1.0816864048 108.8424007068 -45.6673998359 1.0841836888 110.6521866865 -163.4384273442 1.0779213638 111.7732726901 73.4798624149 1.3469705599 117.5227342311 -150.8849357351 1.4539564599 122.8539495170 185.9638277108 1.0830825147 110.5347047088 120.2692340801 0.9896769821 119.3833017347 10.9382651251 1.0766553414 108.6267757607 0.6176735214 1.0817319045 110.7166842761 told is read -0.0001101844 -0.0015841677 0.0009789532 0.0005813579 0.0041777969 0.0000397532 0.0002102378 -0.0010396782 0.0002233506 -0.0012215162 -0.0002989778 -0.0011893446 0.0052140415 -0.0034846568 0.0007058609 -0.0215903500 0.0031294374 0.0008578314 0.0008626085 -0.1499286233 0.0001591865 -0.0050527998 0.1035214390 -0.0018678069 -0.0000219637 -0.1495926839 -0.0009861678 0.0076141946 0.0085540023 -0.0017389518 -0.0099603298 -0.1499863566 0.0015107960 -0.0048950143 -0.0453765238 -0.0000921262 0.0047093925 -0.0459017653 0.0009153078 -0.0038462974 -0.0457285962 -0.0017641335 0.0043705334 0.1093679102 -0.0004981444 -0.0009717375 -0.0125712417 0.0000869528 0.0001881236 0.0001712297 -0.0002137824 -0.0004431059 0.0078813216 0.0000015687 -0.0000349395 0.0000706304 -0.0000413564 -0.0005855849 Cartesian Rs * told = -0.259442898 energy= -492.629458 gradient is -0.0000271000 0.0000174000 0.0000190000 -0.0000075000 -0.0002592000 -0.0000628000 -0.0001361000 -0.0000658000 -0.0000749000 0.0001719000 -0.0005889000 -0.0004794000 -0.0016708000 0.0006605000 0.0001115000 0.0024682000 -0.0004137000 0.0001537000 0.0053290000 0.0024163000 -0.0000087000 0.0003743000 -0.0000780000 -0.0001429000 -0.0003194000 -0.0000362000 -0.0001500000 -0.0005642000 -0.0013244000 -0.0002332000 -0.0008356000 0.0017837000 0.0000671000 -0.0002134000 0.0004635000 -0.0001248000 0.0000188000 0.0001868000 -0.0000478000 -0.0003777000 0.0001232000 0.0001574000 -0.0014652000 -0.0010754000 -0.0000694000 0.0008705000 0.0021385000 0.0001292000 -0.0001533000 0.0001270000 0.0000450000 -0.0000057000 0.0001793000 -0.0000995000 0.0002113000 0.0002303000 -0.0004947000 0.0000914000 Diag of Hessian is 0.3777607000 0.3338328000 0.2554139000 0.8191449000 0.6328322000 0.3824117000 0.2580664000 0.2018695000 0.3802325000 0.2728132000 0.1926136000 0.5160804000 0.6730174000 0.1420841000 0.3975844000 0.4914883000 0.0674054000 0.3070581000 0.5467215000 0.3081208000 0.8123462000 0.6800361000 0.1613922000 0.3642505000 0.3256968000 0.2663612000 0.5439940000 0.3259367000 0.0408402000 0.3157550000 0.5518848000 0.3391059000 0.3790347000 0.2641843000 0.2104523000 0.3702217000 0.2678161000 0.2172711000 0.3904161000 0.2697927000 0.2148067000 0.5436350000 0.7307473000 0.1471435000 0.3899699000 0.4413478000 0.0526706000 0.3712268000 0.2988457000 0.2106783000 0.5502121000 0.3184665000 0.0386369000 0.3942404000 0.2928673000 0.2178782000 0.3749636000 0.2961957000 PES Cartesian grad norm 0.00776922974 projected Cart. grad norm 0.00739537254 ( point ) in bohr,radian 2.0458758464 2.8429988791 1.8983801337 2.3238850146 2.1169053525 2.0425300966 1.9020388314 -0.9285643178 2.0418956519 1.9766718547 -3.0556022704 2.5630378475 2.0282620442 -1.9942885487 2.7452898436 2.1619778303 3.1969641087 2.8980883671 1.9209154119 1.3236008479 2.3250756263 2.0842656102 0.5933968700 2.0514284878 1.8339225568 -3.0147863228 1.8724906076 2.0515059662 -0.2799967985 2.8953512446 1.9697203719 -0.9769835923 2.0440916407 1.8996582581 -0.7970464880 2.0488108249 1.9312449822 -2.8525386814 2.0369767423 1.9508116242 1.2824655331 2.5454061820 2.0511586583 -2.6334389202 2.7475802899 2.1442059182 3.2456810832 2.0467299068 1.9291945349 2.0990941235 1.8702189813 2.0836316872 0.1909087409 2.0345843061 1.8958948928 0.0107804367 2.0441776227 1.9323706775 ginv I,I is 2.0000002142 2.0000000110 0.8359094258 1.9999999315 0.7750060195 1.9999999163 0.8388497137 1.7719766167 2.0000000841 0.8631630131 1.0814459902 2.0000000467 0.6731248420 1.1235968564 1.9999998669 0.7282440419 0.7095115620 1.9999999395 0.5897231514 1.3003853097 1.9999998852 0.7538820636 1.4953097576 2.0000000811 0.8329854752 0.9874992895 1.9999999874 1.0675680664 2.1112172805 1.9999999472 0.6016828801 1.5015700802 2.0000000667 0.8263798111 1.3723184823 1.9999999645 0.8339486818 0.8669700798 2.0000001176 0.8463772851 1.3104784758 1.9999999691 0.6720961353 0.7481603198 1.9999999342 0.7287537846 0.6904793525 1.9999999824 0.8671104888 1.2390841248 1.9999998676 1.0866224001 2.2619060856 1.9999999080 0.8623482774 1.9369982098 1.0171927391 0.8681783841 gmat I,I is 0.5854814070 0.8650963737 1.8039156809 0.6211867839 1.8699890029 0.8417578622 2.7643173299 2.1037772607 0.8014516407 2.7320796205 1.7033142931 1.4242595703 17.6706237725 3.1354707399 2.4185209457 25.4874735758 15.7354959265 4.2561460618 68.6281406912 27.1220908062 0.9407916008 5.0890034546 3.7971689800 0.9535448683 3.8597904879 3.5312448724 0.9318330625 3.1518323810 2.5339287798 2.9083653784 31.8705278625 22.3446891023 0.9288285880 3.6463584987 3.1636805946 0.9094477157 3.6593824971 3.1855169499 0.8707242416 3.8454667792 3.2529052447 3.3965728018 41.4971903150 20.2927016041 3.3340053368 21.5591094445 18.0618004855 0.9139301088 3.7532886219 3.4156265063 0.9249847944 3.2663541146 2.4379090297 0.8750326066 3.9276052847 3.4933711244 5.6339279087 3.7000197901 ginv*gmat I,I is 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000001 1.0000000000 1.0000000001 1.0000000001 0.9999999999 0.9999999999 1.0000000001 0.9999999999 0.9999999995 0.9999999999 1.0000000002 0.9999999986 0.9999999991 1.0000000002 1.0000000004 1.0000000011 1.0000000001 1.0000000003 1.0000000001 0.9999999999 1.0000000002 1.0000000000 0.9999999999 0.9999999998 0.9999999998 0.9999999999 0.9999999987 0.9999999992 1.0000000000 1.0000000004 1.0000000002 0.9999999999 1.0000000004 0.9999999997 1.0000000000 1.0000000003 0.9999999999 1.0000000002 1.0000000037 0.9999999984 1.0000000001 1.0000000008 1.0000000003 1.0000000001 1.0000000001 0.9999999998 1.0000000000 1.0000000002 0.9999999997 1.0000000000 0.9999999999 1.0000000001 1.0000000001 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000002 0.0000000000 0.0000000000 -0.0000000002 -0.0000000002 -0.0000000001 -0.0000000009 0.0000000002 0.0000000002 0.0000000009 0.9999999991 0.0000000003 0.0000000024 0.0000000006 0.0000000000 0.0000000002 -0.0000000001 0.0000000000 -0.0000000001 -0.0000000003 0.0000000001 -0.0000000002 0.0000000000 0.0000000000 -0.0000000010 0.0000000004 0.0000000000 0.0000000000 0.0000000001 -0.0000000002 0.0000000002 -0.0000000001 0.0000000001 -0.0000000001 -0.0000000001 0.0000000002 -0.0000000002 -0.0000000009 0.0000000002 0.0000000003 0.0000000009 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000002 -0.0000000001 0.0000000000 0.0000000001 0.0000000000 -0.0000000002 0.0000000001 PES full grad-metric norm 0.00155872032 metric norm of rsel befor normalization 2.26107904 rgeq(I,I) is -0.1143267549 -0.1286194752 0.0201088056 -0.2703346825 -0.0889978268 -0.1246831544 0.1291871301 -0.0475737140 -0.1186162119 -0.0247790213 -0.0189755085 -0.1757217705 0.1809850877 -0.0055593418 -0.0959020817 0.0099291463 -0.0156171719 -0.0650458858 0.0026259061 -0.0724103200 -0.1748599472 -0.0163806742 -0.0324441816 -0.1131390208 -0.0049164895 -0.0042312559 -0.1713841218 -0.0218722216 -0.0170189869 -0.0832449887 -0.0220011086 0.0858388048 -0.1110050291 0.0381252356 -0.0713738407 -0.1065401027 0.0120905298 -0.0789258361 -0.1124173340 -0.0509240580 -0.0034062985 -0.1030086011 0.0143546693 0.0139487877 -0.0957754053 0.0029177927 -0.0228480871 -0.1232277627 -0.0443395020 0.0128540549 -0.1716661195 0.0029601551 0.0063133618 -0.1246744306 -0.0403405276 -0.1195983951 -0.1095878603 projected rgnorm 0.00188703836 tang is 0.0001460626 0.0012333417 -0.0013294203 -0.0010828533 -0.0026004579 -0.0001313613 0.0005775014 0.0002905815 -0.0001890458 0.0008998540 -0.0012427699 0.0016788714 -0.0045869194 0.0067157941 -0.0023479569 0.0141745589 -0.0070540948 -0.0010144619 0.0048500962 0.1010646584 -0.0009154122 0.0082921121 -0.1275233651 0.0015369298 -0.0015068677 0.1039644295 0.0007308335 -0.0079539322 -0.0220158931 0.0028668921 0.0058687197 0.1020290778 -0.0006926151 0.0018387604 0.0567799114 -0.0000475738 -0.0021433471 0.0583620382 -0.0013427556 0.0023197115 0.0566984258 0.0028448746 -0.0077885584 -0.1364141175 0.0002285849 0.0017221673 0.0215490432 0.0000896658 -0.0006096917 0.0001606890 0.0001545374 0.0005835465 -0.0057269468 -0.0000234547 0.0002154195 0.0004564893 -0.0001427992 0.0013183450 tang*gmat*told is -0.974119521 tcov is 0.0003798836 0.0016565573 0.0034991726 0.0015569273 0.0054285278 0.1140465633 -0.1620670395 0.0823763013 -0.0672611297 0.1827820069 0.2186464627 0.5015244126 2.3460725395 -0.7102067712 -0.0695161368 -3.4074274204 0.3350465741 -0.1020485494 -3.2755567263 -1.0876461420 0.0186277349 -0.3941176421 0.8542973579 0.1443220548 -0.0924902675 0.1490607229 0.0118875395 0.1512828564 0.5430051548 -0.0167876096 1.3751289990 -1.5625028262 0.0244220753 0.0416881957 -0.4239935430 0.1084294108 -0.1342971063 0.0181912460 -0.1308496318 0.0692298055 -0.0122540016 -0.0660973327 0.4471645314 3.5376297267 0.0466667427 0.0948335969 -1.6655351512 -0.1471851470 0.1242484263 0.2606186380 -0.0497702883 -0.1004631992 0.4518739935 0.1116506949 -0.2256298160 0.2110132663 0.6463973917 -0.1848786019 delta von pred-step 0.0900675163 step-norm of corrector 0.206495174 dstep is 0.0000989361 0.0002029419 -0.0005630995 0.0003451457 -0.0014465669 -0.0000167670 0.0000621111 0.0009008297 -0.0000989252 0.0004624631 0.0003933497 -0.0001340797 -0.0001168951 -0.0002885651 0.0015921167 0.0041679914 -0.0102466772 0.0002285906 -0.0026272175 0.0332079519 0.0006776952 -0.0031634849 0.0356623789 -0.0000497099 0.0007595740 0.0305273828 0.0003624457 0.0013307500 0.0038782315 -0.0009629591 0.0007806690 0.0310909616 -0.0002163517 0.0008478782 -0.0185455132 -0.0000583455 -0.0013192835 -0.0191979137 0.0001337941 0.0008942831 -0.0188724730 -0.0007422119 0.0033191556 0.0378740080 0.0002108274 -0.0004041029 -0.0015756725 0.0000132470 -0.0002888133 0.0004396980 0.0000016546 0.0000998882 -0.0044027490 -0.0000208502 0.0000883301 0.0005074179 0.0000250912 0.0002516857 dNewtonStep norm whould be: 4.41274029 +++++++++++++++++++++++++++++++++++++++ Step LA = 20 svd of hessian smallest SVD of hessian is 0.000571271706 Product of SVD of hessian is 1.10477991E-37 vector of singular values of hessian 1.1972336616 1.1259888339 0.8782546972 0.8291625539 0.7821208248 0.6737792682 0.6019347009 0.5466651176 0.5435075035 0.5321724662 0.5050635573 0.4974483886 0.4927677143 0.4681394722 0.4635747166 0.4251946824 0.4133713360 0.4108535355 0.4063269743 0.4004654062 0.3936018350 0.3944599348 0.3851931951 0.3798477298 0.3801819625 0.3754510616 0.3682555515 0.3345206670 0.3270033291 0.3578978964 0.3531645905 0.3558041207 0.3542082520 0.3002295329 0.2858860646 0.2744237942 0.2770896460 0.2597200650 0.2656309438 0.2639994783 0.2357416112 0.2108007763 0.2052655575 0.2029409109 0.1914075836 0.1810058143 0.1378525613 0.1504366313 0.1452545613 0.1003812410 0.0829261033 0.0574738108 0.0528103549 0.0243550047 0.0262020499 0.0128052204 0.0005712717 0.0011276283 0.0037469889 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.0080463307 Product of SVD of ginv(i,i) is 1.73769253E-14 vector of singular values 2.6672365866 2.1662685063 1.6509872195 0.7980037502 0.3275872733 6.2380891253 5.5825636778 4.9508770340 4.1302712603 3.8155580066 3.6121103901 3.4155249413 3.1986207321 3.0717397460 2.9920931133 2.7900040872 2.7137478299 2.5890153974 2.2567148971 2.1749204169 1.9585289592 1.7406989753 1.5084610859 1.3870284873 1.1254775882 0.9780723877 0.9249226197 0.8415732037 0.7133975991 0.6795682934 0.6318641239 0.5655462515 0.5141959033 0.4862398560 0.4295951599 0.4180796885 0.4004189570 0.3064485912 0.2945851806 0.2873601875 0.2568941287 0.2379861179 0.2508169393 0.2486469240 0.1980580951 0.1923414156 0.1827671771 0.1650600108 0.1419247859 0.1140458240 0.0956445969 0.0849520758 0.0680510639 0.0519153769 0.0289933852 0.0080463307 0.0145461168 0.0215381931 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 20 ITall = 57+ 2 X is 1.0826829202 1.5045571806 108.7369063503 1.2299292830 121.2068601505 1.0808511988 108.9823562124 -53.1512026802 1.0804719890 113.2814519427 -175.0505766886 1.3562298809 116.2041572845 -114.2808505320 1.4535869199 124.1110133935 182.5854593254 1.5337228466 109.9098174333 77.7394178330 1.2307353049 119.2383685107 36.0424400238 1.0855425907 105.1195428423 -170.9854422384 0.9910708725 117.6188798686 -15.8204285371 1.5316438834 112.9013931722 -54.1956556148 1.0815719164 108.8909805466 -46.7299794714 1.0841528137 110.5765973090 -164.5383867768 1.0779921645 111.8245113388 72.3985493634 1.3465777984 117.7129078368 -148.7149149235 1.4540680249 122.8307961270 185.8735483279 1.0830895247 110.5181569273 120.2944269174 0.9896778577 119.3890249089 10.6860061906 1.0766443080 108.6318367048 0.6467464232 1.0817451822 110.7311048046 told is read -0.0001460626 -0.0012333417 0.0013294203 0.0010828533 0.0026004579 0.0001313613 -0.0005775014 -0.0002905815 0.0001890458 -0.0008998540 0.0012427699 -0.0016788714 0.0045869194 -0.0067157941 0.0023479569 -0.0141745589 0.0070540948 0.0010144619 -0.0048500962 -0.1010646584 0.0009154122 -0.0082921121 0.1275233651 -0.0015369298 0.0015068677 -0.1039644295 -0.0007308335 0.0079539322 0.0220158931 -0.0028668921 -0.0058687197 -0.1020290778 0.0006926151 -0.0018387604 -0.0567799114 0.0000475738 0.0021433471 -0.0583620382 0.0013427556 -0.0023197115 -0.0566984258 -0.0028448746 0.0077885584 0.1364141175 -0.0002285849 -0.0017221673 -0.0215490432 -0.0000896658 0.0006096917 -0.0001606890 -0.0001545374 -0.0005835465 0.0057269468 0.0000234547 -0.0002154195 -0.0004564893 0.0001427992 -0.0013183450 Cartesian Rs * told = -0.17725512 energy= -492.629381 gradient is 0.0000068000 -0.0000045000 -0.0000076000 0.0000202000 0.0000257000 -0.0000763000 -0.0001328000 -0.0000314000 -0.0000971000 0.0001861000 -0.0005606000 -0.0002847000 -0.0010176000 0.0010076000 0.0000540000 0.0014088000 -0.0003183000 0.0001877000 0.0048065000 0.0027687000 0.0000245000 0.0003189000 0.0001438000 -0.0000576000 -0.0000680000 -0.0000277000 0.0000393000 -0.0004029000 -0.0011675000 -0.0002588000 -0.0017952000 0.0022261000 -0.0000590000 -0.0001137000 0.0004845000 -0.0001492000 0.0001173000 -0.0001214000 0.0001363000 -0.0003793000 -0.0000247000 0.0002024000 -0.0010935000 -0.0012476000 0.0000033000 0.0006477000 0.0021501000 0.0001334000 -0.0001624000 0.0001595000 0.0000165000 0.0000249000 0.0000473000 -0.0000925000 0.0002385000 0.0002389000 -0.0004784000 0.0001923000 Diag of Hessian is 0.3776553000 0.3337281000 0.2555216000 0.8180147000 0.6354271000 0.3824052000 0.2581520000 0.2018804000 0.3803719000 0.2726547000 0.1925214000 0.5161448000 0.6751354000 0.1418455000 0.3966731000 0.5030152000 0.0657478000 0.3068360000 0.5423825000 0.3104439000 0.8108255000 0.6794838000 0.1624765000 0.3642723000 0.3253670000 0.2673931000 0.5434565000 0.3269277000 0.0405848000 0.3161084000 0.5553174000 0.3420154000 0.3792509000 0.2638417000 0.2099647000 0.3703719000 0.2678285000 0.2174615000 0.3903118000 0.2703356000 0.2154702000 0.5446032000 0.7304338000 0.1458992000 0.3896916000 0.4419587000 0.0529912000 0.3712325000 0.2988583000 0.2107177000 0.5502153000 0.3183820000 0.0389400000 0.3942688000 0.2928562000 0.2178731000 0.3749529000 0.2960938000 PES Cartesian grad norm 0.0073534821 projected Cart. grad norm 0.0067812031 ( point ) in bohr,radian 2.0459747824 2.8432018210 1.8978170342 2.3242301603 2.1154587856 2.0425133297 1.9021009425 -0.9276634882 2.0417967268 1.9771343178 -3.0552089207 2.5629037678 2.0281451491 -1.9945771138 2.7468819603 2.1661458217 3.1867174315 2.8983169577 1.9182881945 1.3568087998 2.3257533214 2.0811021252 0.6290592489 2.0513787780 1.8346821308 -2.9842589400 1.8728530532 2.0528367162 -0.2761185670 2.8943882855 1.9705010409 -0.9458926308 2.0438752889 1.9005061363 -0.8155920012 2.0487524794 1.9299256987 -2.8717365952 2.0371105363 1.9517059073 1.2635930601 2.5446639701 2.0544778138 -2.5955649122 2.7477911172 2.1438018153 3.2441054107 2.0467431538 1.9289057216 2.0995338215 1.8702206360 2.0837315754 0.1865059919 2.0345634559 1.8959832230 0.0112878545 2.0442027139 1.9326223632 ginv I,I is 2.0000000018 2.0000000644 0.8356313542 2.0000000215 0.7744518940 1.9999998185 0.8388353408 1.7690729877 1.9999999654 0.8633176060 1.0804517340 1.9999999325 0.6730902438 1.1229702472 1.9999998181 0.7288664917 0.7119262028 1.9999998947 0.5887010917 1.2914934388 1.9999998821 0.7527565585 1.4769385737 2.0000001379 0.8329098258 0.9935080268 1.9999998794 1.0678433583 2.1148408832 1.9999998991 0.6016908623 1.5239439576 1.9999999401 0.8269588747 1.3702266424 2.0000000093 0.8337610102 0.8643927744 2.0000001057 0.8467880081 1.3183620467 1.9999998043 0.6730629793 0.7563588446 1.9999998230 0.7288295467 0.6905541156 1.9999998542 0.8669571083 1.2384719270 2.0000001898 1.0868979331 2.2708257610 1.9999999106 0.8623397609 1.9364100605 1.0130935527 0.8686950700 gmat I,I is 0.5853974220 0.8649414639 1.8046589352 0.6209915800 1.8720005557 0.8415675081 2.7641509593 2.1054137029 0.8016066189 2.7322514782 1.7049712291 1.4266374776 17.6997083524 3.1396030334 2.4130128403 25.4061863222 15.7202410850 4.2845039019 68.5801844438 27.3192311809 0.9407967787 5.0914460146 3.8118831694 0.9543649844 3.8572624675 3.5320448343 0.9319094740 3.1542297612 2.5301961619 2.9045858102 31.7468094057 22.4416858125 0.9290287101 3.6410894067 3.1625508994 0.9095414452 3.6613423574 3.1908435790 0.8710725194 3.8431135136 3.2505078735 3.3983227776 41.1553853086 20.3586426123 3.3777334116 21.3118532375 18.2416089024 0.9138016796 3.7581445730 3.4187690367 0.9247313396 3.2680003516 2.4398877492 0.8741917358 3.9284660378 3.4985175032 5.7918109135 3.7040926640 ginv*gmat I,I is 0.9999999999 1.0000000001 1.0000000000 1.0000000001 1.0000000001 1.0000000000 1.0000000000 1.0000000001 1.0000000000 0.9999999999 0.9999999998 0.9999999998 1.0000000002 1.0000000000 1.0000000000 1.0000000007 1.0000000002 0.9999999993 0.9999999997 1.0000000002 1.0000000002 1.0000000004 0.9999999999 1.0000000001 1.0000000003 0.9999999999 0.9999999999 0.9999999999 1.0000000002 0.9999999999 1.0000000000 0.9999999985 1.0000000002 1.0000000000 1.0000000002 1.0000000001 1.0000000002 1.0000000000 0.9999999999 1.0000000000 1.0000000001 0.9999999997 1.0000000011 1.0000000011 1.0000000003 0.9999999996 0.9999999989 1.0000000002 1.0000000001 1.0000000002 1.0000000000 0.9999999999 1.0000000002 1.0000000001 0.9999999998 0.9999999998 1.0000000000 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 -0.0000000006 0.0000000002 -0.0000000004 0.0000000008 1.0000000002 -0.0000000002 -0.0000000008 0.0000000006 0.0000000000 -0.0000000003 -0.0000000001 -0.0000000001 -0.0000000001 -0.0000000003 -0.0000000002 0.0000000003 -0.0000000003 0.0000000000 -0.0000000008 0.0000000000 0.0000000000 0.0000000000 0.0000000003 0.0000000000 0.0000000001 0.0000000002 0.0000000000 0.0000000000 0.0000000000 -0.0000000002 0.0000000001 -0.0000000003 0.0000000000 -0.0000000002 -0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 PES full grad-metric norm 0.00126033787 metric norm of rsel befor normalization 2.26384299 rgeq(I,I) is -0.1140892902 -0.1285778504 0.0202445379 -0.2692499925 -0.0905897135 -0.1247184157 0.1289202856 -0.0475825703 -0.1186125248 -0.0245743826 -0.0189506002 -0.1759229264 0.1817520205 -0.0058442143 -0.0953467850 0.0072992513 -0.0162234543 -0.0658225030 0.0025074521 -0.0741818472 -0.1747528109 -0.0181316422 -0.0314362502 -0.1133588946 -0.0048462135 -0.0043030706 -0.1714711313 -0.0201405403 -0.0164736095 -0.0833017402 -0.0214457776 0.0870204114 -0.1111044351 0.0387596534 -0.0713064478 -0.1065612984 0.0112606396 -0.0791476136 -0.1122687921 -0.0510502123 -0.0033382623 -0.1032404932 0.0163629379 0.0135847325 -0.0956652342 0.0030296830 -0.0229765115 -0.1232055992 -0.0443524697 0.0127183854 -0.1717189019 0.0027679734 0.0061476301 -0.1246792701 -0.0403072086 -0.1191702820 -0.1123869242 projected rgnorm 0.000147949086 tang is 0.0001129188 0.0011210341 -0.0010121579 -0.0010518751 -0.0024946833 -0.0001113880 0.0002790448 0.0002341769 -0.0001664018 0.0008074593 -0.0008316752 0.0016630034 -0.0042568502 0.0059423023 -0.0025031408 0.0129799320 -0.0014683239 -0.0007687286 0.0040666878 0.0927085654 -0.0009575024 0.0082322408 -0.1319439002 0.0017211206 -0.0010207947 0.0958482749 0.0006607614 -0.0077893272 -0.0192717522 0.0027377713 0.0057247900 0.0941685337 -0.0007316685 0.0018283295 0.0571412918 0.0000044680 -0.0017910947 0.0588692115 -0.0012485786 0.0021158155 0.0569501655 0.0028321714 -0.0075835784 -0.1423148368 0.0002658393 0.0014103369 0.0209290616 0.0000536790 -0.0004559017 0.0000203794 0.0000766893 0.0008999062 -0.0045064710 -0.0000316033 0.0001539435 0.0002163795 -0.0000828158 0.0011272074 tang*gmat*told is -1.00588181 tcov is 0.0003000481 0.0014849972 0.0029348288 0.0014810091 0.0050785395 0.1103762809 -0.1573545437 0.0973923326 -0.0717273108 0.1871035326 0.2016655717 0.5045234223 2.3486897077 -0.6904273160 -0.0615716285 -3.3838434744 0.2856631837 -0.0896236117 -3.0851997032 -1.0022964429 0.0232750849 -0.3829907334 0.8967587740 0.1457434097 -0.0983889973 0.1469218940 0.0139051069 0.1368519351 0.5128163393 -0.0324252710 1.3224043610 -1.5555537835 0.0272687365 0.0261561607 -0.4119805088 0.1031871398 -0.1344766989 0.0300977504 -0.1323099471 0.0630129539 -0.0173350686 -0.0310092750 0.2658692535 3.6564618305 0.0596587419 0.2304385897 -1.5892993758 -0.1422902323 0.1038799223 0.2930748219 -0.0498394288 -0.1115859252 0.4730335590 0.1058509602 -0.2137759931 0.2451961891 0.6702466942 -0.1645631435 delta von pred-step 0.0282389862 step-norm of corrector 0.0700966922 dstep is -0.0000385366 -0.0001163131 0.0003928731 -0.0000279878 0.0004563346 0.0000145098 -0.0001982455 -0.0002242451 0.0000509684 -0.0002003848 0.0002614315 -0.0000139565 0.0002834645 -0.0007469134 -0.0001731944 -0.0016584503 0.0052181316 0.0000871417 -0.0004255315 -0.0135013909 -0.0001240406 0.0003907827 -0.0040590535 -0.0000527404 0.0003127311 -0.0128420095 -0.0001069566 0.0002199226 0.0034923861 0.0000841816 -0.0003484996 -0.0123450396 0.0000185803 -0.0001299114 -0.0013970209 0.0000472282 0.0004849787 -0.0014242708 0.0000876651 -0.0004076462 -0.0011237993 0.0000486877 -0.0003416326 -0.0038046496 -0.0000419498 -0.0000692037 -0.0025196868 -0.0000428222 0.0002281589 -0.0002056301 -0.0000191468 0.0000018568 -0.0002640405 0.0000092221 -0.0000777385 -0.0003201426 -0.0000122475 -0.0002215654 dNewtonStep norm whould be: 5.32353614 +++++++++++++++++++++++++++++++++++++++ Step LA = 20 svd of hessian smallest SVD of hessian is 0.000576019535 Product of SVD of hessian is 1.13327185E-37 vector of singular values of hessian 1.1975484009 1.1236926155 0.8788531962 0.8287419594 0.7825312970 0.6717431145 0.6020435958 0.5466775881 0.5436167682 0.5321431493 0.5050425132 0.4974696446 0.4927660654 0.4680770823 0.4636292627 0.4249822056 0.4133612430 0.4108112421 0.4063395884 0.4005073048 0.3936386605 0.3944563005 0.3851570442 0.3798602342 0.3802178361 0.3754298528 0.3682589930 0.3347072187 0.3271744598 0.3578045777 0.3532010032 0.3558521239 0.3542554035 0.3001773178 0.2858536931 0.2742889217 0.2770450759 0.2597235305 0.2656799942 0.2640030724 0.2355082549 0.2108183082 0.2053690153 0.2030184639 0.1915416049 0.1809936496 0.1378691929 0.1504295247 0.1452433424 0.1005005062 0.0829384610 0.0573948359 0.0527665881 0.0243372459 0.0261368593 0.0127661002 0.0005760195 0.0011590211 0.0040599942 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00802729839 Product of SVD of ginv(i,i) is 1.73566176E-14 vector of singular values 2.6677123532 2.1662730110 1.6505261869 0.7982487564 0.3276513009 6.2175237932 5.5925294554 4.9507771496 4.1315418046 3.8154143179 3.6121248530 3.4156288663 3.1984639934 3.0710915486 2.9935041078 2.7885376378 2.7140358538 2.5882263174 2.2553177725 2.1756769605 1.9584968939 1.7412745152 1.5088156734 1.3863998292 1.1256945447 0.9783657803 0.9248400627 0.8415281193 0.7137192056 0.6797055052 0.6315053475 0.5654263993 0.5144426059 0.4862194596 0.4296886934 0.4182268591 0.4005624461 0.3062007882 0.2944916105 0.2876918809 0.2569009914 0.2378854979 0.2507561290 0.2486748932 0.1979486155 0.1922258843 0.1827496937 0.1651721222 0.1420739865 0.1138392989 0.0955299944 0.0849682540 0.0680455271 0.0519321403 0.0289917249 0.0080272984 0.0145003816 0.0216880790 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 20 ITall = 57+ 3 X is 1.0826625275 1.5044956304 108.7594163202 1.2299144725 121.2330061987 1.0808588771 108.9709975814 -53.1640509753 1.0804989603 113.2699707379 -175.0355977679 1.3562224954 116.2203986052 -114.3236455194 1.4534952694 124.0159911895 182.8844362453 1.5337689600 109.8854362742 76.9658451194 1.2306696655 119.2607587097 35.8098733892 1.0855146817 105.1374610138 -171.7212351804 0.9910142735 117.6314805027 -15.6203295530 1.5316884304 112.8814256140 -54.9029742827 1.0815817487 108.8835371703 -46.8100228756 1.0841778058 110.6043845413 -164.6199914811 1.0780385549 111.8011549324 72.3341604080 1.3466035628 117.6933337317 -148.9329052874 1.4540458260 122.8268310498 185.7291809106 1.0830668642 110.5312294688 120.2826451811 0.9896677257 119.3891312930 10.6708777817 1.0766491881 108.6273826147 0.6284036031 1.0817387011 110.7184100414 told is read -0.0001129188 -0.0011210341 0.0010121579 0.0010518751 0.0024946833 0.0001113880 -0.0002790448 -0.0002341769 0.0001664018 -0.0008074593 0.0008316752 -0.0016630034 0.0042568502 -0.0059423023 0.0025031408 -0.0129799320 0.0014683239 0.0007687286 -0.0040666878 -0.0927085654 0.0009575024 -0.0082322408 0.1319439002 -0.0017211206 0.0010207947 -0.0958482749 -0.0006607614 0.0077893272 0.0192717522 -0.0027377713 -0.0057247900 -0.0941685337 0.0007316685 -0.0018283295 -0.0571412918 -0.0000044680 0.0017910947 -0.0588692115 0.0012485786 -0.0021158155 -0.0569501655 -0.0028321714 0.0075835784 0.1423148368 -0.0002658393 -0.0014103369 -0.0209290616 -0.0000536790 0.0004559017 -0.0000203794 -0.0000766893 -0.0008999062 0.0045064710 0.0000316033 -0.0001539435 -0.0002163795 0.0000828158 -0.0011272074 Cartesian Rs * told = -0.163219194 energy= -492.629456 gradient is -0.0000027000 -0.0000013000 0.0000009000 -0.0000030000 0.0000072000 -0.0000720000 -0.0001248000 -0.0000372000 -0.0000815000 0.0001651000 -0.0005410000 -0.0002793000 -0.0011126000 0.0009948000 0.0000836000 0.0015671000 -0.0002351000 0.0001448000 0.0046349000 0.0026529000 0.0000214000 0.0002991000 0.0001147000 -0.0000669000 -0.0000658000 -0.0000389000 0.0000198000 -0.0004032000 -0.0011002000 -0.0002335000 -0.0015930000 0.0021705000 -0.0000596000 -0.0001030000 0.0004637000 -0.0001381000 0.0001031000 -0.0001305000 0.0001304000 -0.0003420000 -0.0000053000 0.0001804000 -0.0011163000 -0.0012493000 -0.0000142000 0.0006490000 0.0020517000 0.0001220000 -0.0001517000 0.0001519000 0.0000223000 0.0000176000 0.0000363000 -0.0000904000 0.0002250000 0.0002114000 -0.0004856000 0.0001628000 Diag of Hessian is 0.3776980000 0.3337977000 0.2554916000 0.8181399000 0.6349648000 0.3823977000 0.2581273000 0.2018909000 0.3803060000 0.2727304000 0.1925639000 0.5161403000 0.6747180000 0.1419599000 0.3967288000 0.5001880000 0.0660396000 0.3069310000 0.5440239000 0.3107007000 0.8110576000 0.6799080000 0.1623700000 0.3643795000 0.3252001000 0.2670561000 0.5436221000 0.3266406000 0.0405223000 0.3160358000 0.5532464000 0.3421995000 0.3792155000 0.2638471000 0.2100316000 0.3703149000 0.2676980000 0.2174203000 0.3902089000 0.2701746000 0.2155964000 0.5445536000 0.7307725000 0.1459328000 0.3897583000 0.4420082000 0.0529537000 0.3712790000 0.2987939000 0.2106516000 0.5502563000 0.3183733000 0.0388930000 0.3942569000 0.2928866000 0.2179055000 0.3749651000 0.2961253000 PES Cartesian grad norm 0.00712829917 projected Cart. grad norm 0.00658059938 ( point ) in bohr,radian 2.0459362458 2.8430855079 1.8982099073 2.3242021725 2.1159151203 2.0425278395 1.9019026970 -0.9278877332 2.0418476952 1.9769339330 -3.0549474892 2.5628898112 2.0284286136 -1.9953240272 2.7467087659 2.1644873714 3.1919355631 2.8984040994 1.9178626630 1.3433074089 2.3256292809 2.0814929079 0.6250001954 2.0513260376 1.8349948619 -2.9971009495 1.8727460966 2.0530566388 -0.2726261809 2.8944724671 1.9701525413 -0.9582376704 2.0438938693 1.9003762248 -0.8169890221 2.0487997076 1.9304106774 -2.8731608660 2.0371982015 1.9512982611 1.2624692608 2.5447126578 2.0541361813 -2.5993695618 2.7477491674 2.1437326116 3.2415857239 2.0467003316 1.9291338805 2.0993281914 1.8702014893 2.0837334322 0.1862419514 2.0345726780 1.8959054845 0.0109677119 2.0441904664 1.9324007978 ginv I,I is 1.9999999341 1.9999998856 0.8358041852 2.0000001178 0.7746074857 2.0000000706 0.8387880064 1.7697079770 2.0000001758 0.8632525738 1.0807125078 1.9999999119 0.6731891943 1.1232777038 1.9999999599 0.7285237626 0.7108731139 2.0000000372 0.5886224859 1.2936295708 1.9999999859 0.7528862521 1.4781068651 2.0000001372 0.8330831465 0.9910815387 2.0000002005 1.0680049740 2.1167297982 1.9999999487 0.6016329727 1.5149317169 2.0000001907 0.8268906004 1.3692882111 2.0000000776 0.8338721230 0.8644486777 2.0000001795 0.8465952400 1.3177840016 2.0000000999 0.6729485849 0.7554005448 2.0000000606 0.7288085098 0.6902962982 1.9999997845 0.8670656484 1.2386404996 1.9999998861 1.0868967099 2.2700249096 1.9999999582 0.8623184204 1.9360799466 1.0126952267 0.8685121863 gmat I,I is 0.5854504963 0.8649979740 1.8041912578 0.6210578523 1.8714125929 0.8418245541 2.7645602826 2.1042614641 0.8014652264 2.7321127501 1.7045317317 1.4247592167 17.6858565363 3.1384918820 2.4139865462 25.4625980984 15.7114326879 4.2791140289 68.6775018703 27.3517162851 0.9408240245 5.0925413977 3.8121499644 0.9541783740 3.8571435019 3.5312080751 0.9319823113 3.1531223415 2.5296002768 2.9038571588 31.7400344452 22.4697095583 0.9289927722 3.6405769649 3.1629464350 0.9095228739 3.6621899889 3.1892287719 0.8710022773 3.8446308311 3.2523632065 3.3953294392 41.1984051388 20.3155231607 3.3669562058 21.3450873231 18.2472286901 0.9142673178 3.7572660057 3.4212880936 0.9249637797 3.2675510323 2.4403508939 0.8745983181 3.9291185339 3.5024748754 5.7924387020 3.7026549476 ginv*gmat I,I is 1.0000000001 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000001 1.0000000001 1.0000000000 1.0000000001 1.0000000000 1.0000000001 0.9999999998 1.0000000005 0.9999999997 0.9999999999 0.9999999991 1.0000000002 1.0000000003 1.0000000027 1.0000000009 1.0000000000 0.9999999998 0.9999999998 1.0000000000 0.9999999998 1.0000000001 1.0000000000 1.0000000000 1.0000000000 1.0000000003 1.0000000003 1.0000000006 0.9999999999 1.0000000001 1.0000000001 1.0000000000 0.9999999997 1.0000000002 1.0000000000 1.0000000002 0.9999999999 1.0000000002 0.9999999991 1.0000000000 1.0000000004 0.9999999999 1.0000000002 1.0000000001 1.0000000002 0.9999999997 1.0000000001 0.9999999997 0.9999999997 1.0000000000 1.0000000000 1.0000000001 1.0000000001 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000002 0.0000000002 0.0000000010 -0.0000000002 0.0000000000 -0.0000000014 1.0000000002 0.0000000000 -0.0000000014 -0.0000000008 0.0000000000 -0.0000000005 0.0000000003 0.0000000001 -0.0000000002 0.0000000002 0.0000000001 0.0000000001 0.0000000002 -0.0000000001 0.0000000010 -0.0000000004 0.0000000000 0.0000000001 -0.0000000001 0.0000000001 -0.0000000001 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.0000000002 0.0000000001 0.0000000015 0.0000000001 0.0000000002 -0.0000000007 0.0000000000 0.0000000001 0.0000000001 -0.0000000001 0.0000000000 0.0000000002 0.0000000000 -0.0000000001 0.0000000001 0.0000000004 0.0000000000 PES full grad-metric norm 0.00121060022 metric norm of rsel befor normalization 2.26385677 rgeq(I,I) is -0.1142424040 -0.1286042680 0.0201877547 -0.2695698385 -0.0902212462 -0.1247255354 0.1290185609 -0.0476138445 -0.1185996369 -0.0245907442 -0.0189098406 -0.1760068209 0.1813405448 -0.0055721042 -0.0955491050 0.0080543228 -0.0159883283 -0.0656704952 0.0025446390 -0.0739850096 -0.1747997312 -0.0178849719 -0.0315582035 -0.1133046564 -0.0049016286 -0.0042993941 -0.1714439243 -0.0205922386 -0.0164141964 -0.0833834759 -0.0215130513 0.0870092490 -0.1111043924 0.0388208424 -0.0712869479 -0.1065202604 0.0112422414 -0.0790815442 -0.1122374516 -0.0509591993 -0.0033468583 -0.1032130667 0.0162326502 0.0134881013 -0.0956809184 0.0026558428 -0.0229506512 -0.1232276737 -0.0443410627 0.0128247784 -0.1717218629 0.0030264128 0.0062615163 -0.1246660857 -0.0402886885 -0.1193393383 -0.1115914413 projected rgnorm 2.40211157E-05 tang is 0.0001169984 0.0011101913 -0.0010382979 -0.0010805102 -0.0024110656 -0.0001171968 0.0003271151 0.0001961231 -0.0001619634 0.0007994019 -0.0009255286 0.0016951893 -0.0042540876 0.0061375906 -0.0025871243 0.0126536940 -0.0016582710 -0.0007876386 0.0043167552 0.0906806747 -0.0009949934 0.0083944232 -0.1331624730 0.0016943910 -0.0010723472 0.0940541696 0.0006440671 -0.0078262375 -0.0199408767 0.0028084758 0.0055132982 0.0922880781 -0.0006971201 0.0016496810 0.0574901254 -0.0000072358 -0.0016456059 0.0592553875 -0.0012722053 0.0020288082 0.0573105783 0.0028928270 -0.0077247171 -0.1434464214 0.0002546422 0.0014379650 0.0211244961 0.0000615658 -0.0004747179 0.0000248124 0.0000825309 0.0009171788 -0.0047984384 -0.0000305475 0.0001471801 0.0002451117 -0.0000943556 0.0011724124 tang*gmat*told is -0.998174396 tcov is 0.0003039998 0.0014660573 0.0029338503 0.0014722306 0.0049561447 0.1103868197 -0.1576873651 0.0969867865 -0.0724700192 0.1873625396 0.1991418947 0.5047888850 2.3447440774 -0.6859630592 -0.0633211348 -3.3963796823 0.2861260672 -0.0929567214 -3.0965870010 -0.9765183111 0.0229944417 -0.3854146071 0.9018088679 0.1448990330 -0.1014357006 0.1480735802 0.0130656856 0.1331329942 0.5080206009 -0.0310786528 1.3390373572 -1.5493259120 0.0268109556 0.0290071509 -0.4118866441 0.1036146280 -0.1369178850 0.0298926814 -0.1320489960 0.0644539609 -0.0148896787 -0.0370798856 0.2848343664 3.6612393943 0.0577124797 0.2105065456 -1.5841752518 -0.1429675496 0.1056051810 0.2913946120 -0.0501326177 -0.1106724799 0.4775856892 0.1077297433 -0.2164749268 0.2479488420 0.6675884296 -0.1669406656 Convergence (no ERROR) - go to next Pred, LA= 20 Energy at pes(x*) = -4.92629456E+02 ch2 1.08266253 cc3 1.50449563 cch3 108.759416 oc4 1.22991447 occ4 121.233006 hc5 1.08085888 hcc5 108.970998 dih5 -53.164051 hc6 1.08049896 hcc6 113.269971 dih6 -175.035598 nc7 1.3562225 ncc7 116.220399 dih7 -114.323646 cn8 1.45349527 cnc8 124.015991 dih8 182.884436 cc9 1.53376896 ccn9 109.885436 dih9 76.9658451 oc10 1.23066967 occ10 119.260759 dih10 35.8098734 hc11 1.08551468 hcn11 105.137461 dih11 -171.721235 hn12 0.991014274 hnc12 117.631481 dih12 -15.6203296 cc13 1.53168843 ccn13 112.881426 dih13 -54.9029743 hc14 1.08158175 hcc14 108.883537 dih14 -46.8100229 hc15 1.08417781 hcc15 110.604385 dih15 -164.619991 hc16 1.07803855 hcc16 111.801155 dih16 72.3341604 nc17 1.34660356 ncc17 117.693334 dih17 -148.932905 cn18 1.45404583 cnc18 122.826831 dih18 185.729181 hc19 1.08306686 hcn19 110.531229 dih19 120.282645 hn20 0.989667726 hnc20 119.389131 dih20 10.6708778 hc21 1.07664919 hcn21 108.627383 dih21 0.628403603 hc22 1.0817387 hcn22 110.71841 new step of NewtonTrajectory: Predictor energy before predictor -492.629456 in a.u. absolute in kcal to global Min: 4.83765735 guess point of predictor ch2 1.0826453087 cc3 1.5044617920 cch3 108.7583349102 oc4 1.2305634659 occ4 121.1608115115 hc5 1.0808796014 hcc5 108.9640741626 dih5 -53.1244316834 hc6 1.0805096813 hcc6 113.2810479548 dih6 -174.9941677498 nc7 1.3554436049 ncc7 116.2812499497 dih7 -114.4808809618 cn8 1.4549816838 cnc8 124.2906135656 dih8 182.1024384828 cc9 1.5332471713 ccn9 110.2401890451 dih9 77.2234909361 oc10 1.2309677086 occ10 119.2007972014 dih10 44.0406147146 hc11 1.0848785629 hcn11 105.1544955491 dih11 -171.2970755600 hn12 0.9910808875 hnc12 117.6406665038 dih12 -14.4797601587 cc13 1.5319133314 ccn13 112.9055791606 dih13 -54.3438444111 hc14 1.0817232008 hcc14 108.9578456713 dih14 -47.8243557300 hc15 1.0840648525 hcc15 110.4792035182 dih15 -165.7166614533 hc16 1.0780860481 hcc16 111.8122703982 dih16 71.4596051175 nc17 1.3461298512 ncc17 117.6792647809 dih17 -140.4276682630 cn18 1.4538731077 cnc18 122.8223282142 dih18 185.2828376205 hc19 1.0830369064 hcn19 110.5341134316 dih19 120.3148825393 hn20 0.9903756255 hnc20 119.3010662870 dih20 9.7954262649 hc21 1.0767072966 hcn21 108.6557316719 dih21 0.6579665191 hc22 1.0818682680 hcn22 110.7180974199 Node 21 ITall 61 30 21 0.000100000012 61 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 21 svd of hessian smallest SVD of hessian is 7.74307952E-05 Product of SVD of hessian is 9.14310865E-39 vector of singular values of hessian 1.2240630843 1.1231665808 0.8936702494 0.8261825080 0.7780474711 0.6730067994 0.6025418376 0.5382119995 0.5448397038 0.5434306930 0.5057847218 0.4974718334 0.4932741662 0.4686238407 0.4637801820 0.4224222558 0.4134355353 0.4108234582 0.4064211187 0.4007044317 0.3936582161 0.3943109446 0.3845634878 0.3798081651 0.3802062519 0.3754396631 0.3684815442 0.3348413094 0.3588845783 0.3532539907 0.3555051519 0.3541681077 0.3193402716 0.3017109395 0.2859334632 0.2771856642 0.2763134912 0.2658949685 0.2620883199 0.2640633428 0.2355157135 0.1920634265 0.2035315232 0.2069094940 0.2115626815 0.1809598699 0.1379418448 0.1501266941 0.1451196604 0.1006670094 0.0828644073 0.0585227644 0.0528274312 0.0276594250 0.0246135133 0.0149552519 0.0005154088 0.0000774308 0.0036547253 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00817251609 Product of SVD of ginv(i,i) is 1.59100525E-14 vector of singular values 2.6667898950 2.1663548281 1.6512883744 0.7977298147 0.3274886826 6.2488646765 5.5510539666 5.0025793820 4.1231699906 3.8153713199 3.6092684882 3.4217046867 3.1931085071 3.0765749605 2.9930611726 2.7883813445 2.7061194487 2.5978885431 2.2561708627 2.1845125799 1.9470692926 1.7401084196 1.5173343839 1.3792181344 1.1246583472 0.9740446484 0.9233220711 0.8466453772 0.7106105182 0.6807176294 0.6349613509 0.5650228510 0.5136576135 0.4868084598 0.4298434578 0.4174369375 0.4003835989 0.3055664247 0.2944263484 0.2878360909 0.2569331167 0.2385471888 0.2509464951 0.2487138450 0.1933268104 0.1986385063 0.1814576370 0.1644450239 0.1350636955 0.1139428887 0.0965147364 0.0839323616 0.0693000113 0.0504886958 0.0293314450 0.0081725161 0.0135712573 0.0218598499 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 21 ITall = 61+ 0 X is 1.0826453087 1.5044617920 108.7583349102 1.2305634659 121.1608115115 1.0808796014 108.9640741626 -53.1244316834 1.0805096813 113.2810479548 -174.9941677498 1.3554436049 116.2812499497 -114.4808809618 1.4549816838 124.2906135656 182.1024384828 1.5332471713 110.2401890451 77.2234909361 1.2309677086 119.2007972014 44.0406147146 1.0848785629 105.1544955491 -171.2970755600 0.9910808875 117.6406665038 -14.4797601587 1.5319133314 112.9055791606 -54.3438444111 1.0817232008 108.9578456713 -47.8243557300 1.0840648525 110.4792035182 -165.7166614533 1.0780860481 111.8122703982 71.4596051175 1.3461298512 117.6792647809 -140.4276682630 1.4538731077 122.8223282142 185.2828376205 1.0830369064 110.5341134316 120.3148825393 0.9903756255 119.3010662870 9.7954262649 1.0767072966 108.6557316719 0.6579665191 1.0818682680 110.7180974199 IFLAG is 0 told is read -0.0001169984 -0.0011101913 0.0010382979 0.0010805102 0.0024110656 0.0001171968 -0.0003271151 -0.0001961231 0.0001619634 -0.0007994019 0.0009255286 -0.0016951893 0.0042540876 -0.0061375906 0.0025871243 -0.0126536940 0.0016582710 0.0007876386 -0.0043167552 -0.0906806747 0.0009949934 -0.0083944232 0.1331624730 -0.0016943910 0.0010723472 -0.0940541696 -0.0006440671 0.0078262375 0.0199408767 -0.0028084758 -0.0055132982 -0.0922880781 0.0006971201 -0.0016496810 -0.0574901254 0.0000072358 0.0016456059 -0.0592553875 0.0012722053 -0.0020288082 -0.0573105783 -0.0028928270 0.0077247171 0.1434464214 -0.0002546422 -0.0014379650 -0.0211244961 -0.0000615658 0.0004747179 -0.0000248124 -0.0000825309 -0.0009171788 0.0047984384 0.0000305475 -0.0001471801 -0.0002451117 0.0000943556 -0.0011724124 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.15993124 energy= -492.629479 gradient is 0.0000133000 -0.0001045000 0.0000078000 0.0004453000 -0.0002994000 -0.0000731000 -0.0001564000 -0.0000504000 -0.0000912000 0.0000625000 -0.0004790000 -0.0005125000 -0.0010293000 0.0012021000 0.0005061000 0.0013957000 -0.0000144000 -0.0006357000 0.0101486000 -0.0019136000 -0.0002733000 0.0017020000 0.0018547000 0.0001937000 0.0001056000 0.0004140000 0.0000453000 -0.0014784000 -0.0009330000 -0.0001157000 0.0020758000 0.0064130000 -0.0000128000 -0.0004037000 -0.0000263000 -0.0001346000 0.0005178000 -0.0002990000 0.0000693000 -0.0008240000 0.0014773000 0.0005362000 -0.0049120000 -0.0018009000 0.0001023000 0.0004033000 0.0022441000 0.0000789000 -0.0000843000 0.0001848000 0.0011407000 -0.0007605000 -0.0006067000 -0.0000756000 0.0003306000 0.0001962000 -0.0003917000 0.0002391000 Diag of Hessian is 0.3777839000 0.3338991000 0.2555569000 0.8149391000 0.6354366000 0.3823257000 0.2582965000 0.2019439000 0.3802808000 0.2728142000 0.1925580000 0.5179531000 0.6744669000 0.1426261000 0.3937579000 0.4998068000 0.0645483000 0.3091870000 0.5222528000 0.3370487000 0.8101492000 0.6663863000 0.1632341000 0.3660128000 0.3261184000 0.2676309000 0.5434437000 0.3275062000 0.0395698000 0.3151975000 0.5561094000 0.3657610000 0.3788391000 0.2635364000 0.2098607000 0.3709666000 0.2674279000 0.2184723000 0.3896790000 0.2692563000 0.2184167000 0.5450839000 0.7529941000 0.1462494000 0.3898731000 0.4413106000 0.0535002000 0.3713506000 0.2986500000 0.2104887000 0.5480689000 0.3217624000 0.0410049000 0.3940821000 0.2929086000 0.2178444000 0.3747079000 0.2960699000 PES Cartesian grad norm 0.0143762203 projected Cart. grad norm 0.0140668449 ( point ) in bohr,radian 2.0459037070 2.8430215626 1.8981910332 2.3254285927 2.1146550853 2.0425670028 1.9017818605 -0.9271962461 2.0418679549 1.9771272669 -3.0542243990 2.5614179211 2.0294906700 -1.9980683034 2.7495176828 2.1692804360 3.1782871274 2.8974180614 1.9240542669 1.3478041767 2.3261925009 2.0804463822 0.7686537314 2.0501239470 1.8352921706 -2.9896979676 1.8728719788 2.0532169647 -0.2527194897 2.8948974685 1.9705741002 -0.9484790132 2.0441611751 1.9016731528 -0.8346924701 2.0485862567 1.9282258564 -2.8923013678 2.0372879507 1.9514922626 1.2472053915 2.5438174724 2.0538906318 -2.4509251721 2.7474227770 2.1436540223 3.2337955639 2.0466437196 1.9291842152 2.0998908395 1.8715392264 2.0821964078 0.1709624400 2.0346824872 1.8964002688 0.0114836821 2.0444353124 1.9323953415 ginv I,I is 1.9999999936 2.0000000058 0.8358285541 2.0000001460 0.7738228955 1.9999999594 0.8387417671 1.7664158722 2.0000000187 0.8633170494 1.0793059640 2.0000000668 0.6738843868 1.1237606184 2.0000000113 0.7293878137 0.7135730426 1.9999999676 0.5896449314 1.3070592571 1.9999999101 0.7526124816 1.4492337251 1.9999998583 0.8331606784 0.9973236888 2.0000001057 1.0684358357 2.1229961506 2.0000001216 0.6010048876 1.5297082973 2.0000002139 0.8270795868 1.3664749024 2.0000000325 0.8332062256 0.8612989814 1.9999998336 0.8465196724 1.3225661416 2.0000001730 0.6733562937 0.7856555926 2.0000000064 0.7291428976 0.6900598832 2.0000000817 0.8671901043 1.2387695120 2.0000001061 1.0856592303 2.2658437771 1.9999999112 0.8625042720 1.9372942835 1.0014007614 0.8690990227 gmat I,I is 0.5854322203 0.8648517434 1.8041596956 0.6209193364 1.8739102116 0.8435056141 2.7706804339 2.0973014865 0.8012081399 2.7354079110 1.6998254411 1.4302618877 17.9462184295 3.1530212643 2.3961248634 25.9186044889 15.5340123389 4.3505831563 69.1895947132 27.9184066615 0.9413767292 5.0900494913 3.8135788009 0.9567315172 3.8463361287 3.5261534627 0.9330926445 3.1503616468 2.5182764293 2.8874256707 31.5182428295 23.1630321035 0.9304086326 3.6386486404 3.1607094906 0.9101072210 3.6515669822 3.2205174380 0.8737741255 3.8454332861 3.2528707586 3.3464981707 40.2082231350 20.8799772733 3.4686845374 20.4027416591 19.2149755676 0.9136497200 3.7696748273 3.4402179397 0.9251655081 3.2785504731 2.4593548642 0.8729563267 3.9299535531 3.5294773345 6.3098904418 3.7404545582 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000001 1.0000000001 1.0000000000 1.0000000001 1.0000000000 1.0000000000 1.0000000001 1.0000000002 1.0000000009 0.9999999999 1.0000000000 0.9999999994 1.0000000004 0.9999999998 1.0000000001 1.0000000004 1.0000000000 1.0000000001 0.9999999997 0.9999999999 0.9999999999 0.9999999999 1.0000000000 1.0000000001 1.0000000002 1.0000000000 1.0000000013 1.0000000008 1.0000000001 1.0000000003 1.0000000002 0.9999999999 0.9999999998 0.9999999998 1.0000000000 0.9999999999 1.0000000004 1.0000000001 1.0000000027 0.9999999990 0.9999999999 1.0000000014 1.0000000017 0.9999999999 0.9999999997 1.0000000001 0.9999999999 0.9999999997 1.0000000003 1.0000000000 1.0000000000 0.9999999998 1.0000000005 0.9999999997 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000002 0.0000000000 0.0000000001 0.0000000001 0.0000000001 0.0000000001 0.0000000013 -0.0000000004 -0.0000000001 -0.0000000019 1.0000000004 -0.0000000007 -0.0000000013 -0.0000000030 0.0000000000 -0.0000000006 0.0000000001 0.0000000001 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000001 -0.0000000001 0.0000000013 0.0000000020 -0.0000000001 0.0000000003 0.0000000002 0.0000000001 0.0000000000 -0.0000000002 0.0000000000 -0.0000000003 0.0000000005 -0.0000000001 -0.0000000021 0.0000000009 -0.0000000003 0.0000000008 -0.0000000019 -0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 -0.0000000002 -0.0000000003 -0.0000000001 -0.0000000002 -0.0000000002 0.0000000006 -0.0000000005 PES full grad-metric norm 0.00400919178 metric norm of rsel befor normalization 2.27411929 rgeq(I,I) is -0.1142366541 -0.1286013539 0.0202297270 -0.2688118370 -0.0903243755 -0.1247518292 0.1288755688 -0.0476072835 -0.1185298929 -0.0243328280 -0.0187548524 -0.1770960644 0.1805375074 -0.0056155901 -0.0949962155 0.0051436070 -0.0156449413 -0.0692923816 0.0021688254 -0.0825872229 -0.1752731362 -0.0254032304 -0.0274883974 -0.1139668946 -0.0047570006 -0.0040150412 -0.1714780863 -0.0179870456 -0.0144792797 -0.0834801931 -0.0200896815 0.0947202498 -0.1108327833 0.0395101856 -0.0720420567 -0.1067535411 0.0100705337 -0.0789267903 -0.1118690699 -0.0513845131 -0.0034238918 -0.1031752653 0.0232364740 0.0125628907 -0.0956410644 0.0025562037 -0.0231027201 -0.1232054204 -0.0444064926 0.0124383223 -0.1709752045 0.0024484259 0.0058906462 -0.1246473255 -0.0402130919 -0.1187424609 -0.1163070768 rgrad is -0.0003371297 0.0001592143 0.0010358181 -0.0003266197 -0.0002163327 0.0001871639 -0.0000073470 0.0001200991 -0.0003133999 -0.0000110240 -0.0003745425 0.0005966631 0.0006634644 -0.0012697662 0.0008959989 0.0011350814 -0.0006778584 0.0005681283 0.0000138940 -0.0009625163 0.0001922654 0.0022798194 -0.0004931392 0.0010395517 0.0009648500 0.0006922250 -0.0009176387 -0.0007834287 0.0021755911 -0.0007356976 0.0010726843 0.0010827854 -0.0009490379 -0.0006005622 -0.0002674054 0.0001065865 0.0006313072 -0.0010626698 0.0003386373 -0.0003750104 0.0011583962 0.0001173600 0.0003201503 0.0000455408 -0.0002904039 0.0007339999 -0.0001449790 0.0001153954 0.0005226901 0.0008271146 -0.0001403650 0.0005900992 -0.0001052528 0.0002053609 0.0001513574 0.0002435266 -0.0002278560 projected rgnorm 0.00562508829 tang is 0.0000416344 0.0001357782 0.0001784866 -0.0009765271 -0.0003114530 -0.0000712894 -0.0003360771 -0.0004681712 -0.0000365703 -0.0000047684 -0.0000433254 0.0015471499 -0.0014162469 0.0036832116 -0.0041402181 0.0004959577 0.0166340227 -0.0001204958 0.0027874686 0.0226619926 -0.0016540434 0.0092162401 -0.1641236885 0.0021649707 0.0004866225 0.0289050869 0.0001793741 -0.0053403819 -0.0185339763 0.0030574748 0.0016815065 0.0275806983 -0.0007569641 0.0006862139 0.0666061239 0.0003598915 0.0013776164 0.0693451284 -0.0005612936 -0.0011729401 0.0672653614 0.0032881861 -0.0083200153 -0.1781449991 0.0003142740 0.0005464909 0.0151480162 -0.0000552518 0.0002937758 -0.0006066068 -0.0001512904 0.0016377939 0.0028442483 -0.0000321286 -0.0000935989 -0.0008078347 0.0001977160 0.0003140060 tang*gmat*told is -0.969574991 tcov is -0.0000516346 0.0002209316 -0.0000644343 0.0006643175 0.0007617785 0.0931554517 -0.1466932481 0.1400762711 -0.1011816089 0.2078537745 0.0774301242 0.5034091638 2.1978362861 -0.4886099848 -0.0246955288 -3.2182579917 0.0983705099 -0.0457720404 -2.1686556272 -0.0433885814 0.0409803890 -0.3445934361 1.0958519802 0.1316160111 -0.1614526959 0.1354734481 0.0031656011 0.0169308739 0.2711758083 -0.0780636659 1.2525361772 -1.5302647683 0.0257793604 -0.0107284025 -0.3760695166 0.0904352945 -0.1646256498 0.0516386486 -0.1313521485 0.0667163631 -0.0139316552 0.0572837656 -0.2466871988 4.0993758924 0.0873638231 0.6058948869 -1.0064896431 -0.1232688744 0.0207832950 0.4309176406 -0.0523072849 -0.1384870704 0.6047517159 0.0935177608 -0.1726818168 0.4272581857 0.6732803001 -0.0765799451 delta von pred-step 0.107750074 step-norm of corrector 0.413913866 dstep is -0.0000386790 -0.0006716171 0.0007310586 -0.0002446274 0.0030513374 0.0000521449 0.0000752037 -0.0007418974 0.0000905402 -0.0008345320 0.0000036469 -0.0001281375 0.0020010644 -0.0018826806 -0.0003064309 -0.0128673683 0.0108283390 0.0012631940 -0.0093056513 -0.0691632381 0.0002995097 -0.0058254956 -0.0231049630 -0.0004574396 0.0002740526 -0.0753354674 -0.0006055369 0.0063335327 -0.0012084589 -0.0028203676 -0.0038624992 -0.0758128015 0.0003539591 -0.0021646782 -0.0320244206 0.0001100598 0.0027996563 -0.0326674552 0.0008994067 -0.0012369653 -0.0343531908 -0.0017582847 0.0061118751 -0.0173053369 -0.0000254179 -0.0005694250 -0.0098679912 -0.0000390936 0.0004314879 -0.0005340281 -0.0012742731 0.0000240854 0.0213855458 -0.0000461276 -0.0005544483 -0.0008101752 -0.0003457140 -0.0009570357 dNewtonStep norm whould be: 70.1774452 +++++++++++++++++++++++++++++++++++++++ Step LA = 21 svd of hessian smallest SVD of hessian is 0.000131153819 Product of SVD of hessian is 5.45658698E-37 vector of singular values of hessian 1.1966984888 1.1131652043 0.8747858965 0.8236552365 0.7747702501 0.6635904160 0.6026356649 0.5469109973 0.5443632442 0.5362334466 0.5069499470 0.4990566420 0.4936023953 0.4682155868 0.4647497522 0.4223302015 0.4134336950 0.4104970814 0.4063687451 0.4004298779 0.3937090196 0.3943890396 0.3843027157 0.3798849308 0.3803081844 0.3755835527 0.3686309276 0.3344837898 0.3581141342 0.3533791911 0.3557657175 0.3546435639 0.3228117964 0.3009451873 0.2845826797 0.2748764450 0.2769962452 0.2659160197 0.2615845644 0.2637179217 0.2348065362 0.1929247075 0.2037170560 0.2067319643 0.2109837824 0.1808857280 0.1378525156 0.1498975096 0.1447732147 0.1015797972 0.0831232887 0.0577884833 0.0524598166 0.0242614747 0.0264182507 0.0139076231 0.0053688169 0.0005521146 0.0001311538 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00812868834 Product of SVD of ginv(i,i) is 1.69942377E-14 vector of singular values 2.6692466035 2.1662465676 1.6489668565 0.7988242776 0.3278060249 6.1156402935 5.5972130784 5.0084288138 4.1303481025 3.8152711983 3.6058980986 3.4249528727 3.1950582008 3.0746841360 3.0003647521 2.7852551990 2.7079810958 2.5886280384 2.2486848155 2.1900937237 1.9458179912 1.7413784443 1.5192430690 1.3798274156 1.1236452147 0.9734158957 0.9237279294 0.8487525735 0.7121103242 0.6815429709 0.6340365076 0.5617879142 0.5145950002 0.4853401601 0.4304256150 0.4180926572 0.4010671525 0.3052180729 0.2941523868 0.2892232274 0.2570191676 0.2382989356 0.2507168981 0.2487578958 0.1977382620 0.1920612682 0.1822578521 0.1650495877 0.1425166123 0.1128445591 0.0955369350 0.0844472859 0.0704526179 0.0508765237 0.0292618698 0.0227935678 0.0081286883 0.0132718092 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 21 ITall = 61+ 1 X is 1.0826248407 1.5041063876 108.8002214841 1.2304340147 121.3356402692 1.0809071953 108.9683830191 -53.1669392716 1.0805575931 113.2332327939 -174.9939587976 1.3553757975 116.3959024925 -114.5887506142 1.4548195276 123.5533676667 182.7228566079 1.5339156246 109.7070145014 73.2607292983 1.2311262022 118.8670208921 42.7167978512 1.0846364963 105.1701976076 -175.6134798903 0.9907604513 118.0035511986 -14.5489997517 1.5304208575 112.6842742599 -58.6875979685 1.0819105078 108.8338187489 -49.6592198697 1.0841230936 110.6396120090 -167.5883687664 1.0785619935 111.7413975073 69.4913122693 1.3451994073 118.0294494287 -141.4191910288 1.4538596571 122.7897025635 184.7174433699 1.0830162189 110.5588358691 120.2842849842 0.9897013094 119.3024462790 11.0207277832 1.0766828869 108.6239641235 0.6115469006 1.0816853241 110.6632633145 told is read -0.0000416344 -0.0001357782 -0.0001784866 0.0009765271 0.0003114530 0.0000712894 0.0003360771 0.0004681712 0.0000365703 0.0000047684 0.0000433254 -0.0015471499 0.0014162469 -0.0036832116 0.0041402181 -0.0004959577 -0.0166340227 0.0001204958 -0.0027874686 -0.0226619926 0.0016540434 -0.0092162401 0.1641236885 -0.0021649707 -0.0004866225 -0.0289050869 -0.0001793741 0.0053403819 0.0185339763 -0.0030574748 -0.0016815065 -0.0275806983 0.0007569641 -0.0006862139 -0.0666061239 -0.0003598915 -0.0013776164 -0.0693451284 0.0005612936 0.0011729401 -0.0672653614 -0.0032881861 0.0083200153 0.1781449991 -0.0003142740 -0.0005464909 -0.0151480162 0.0000552518 -0.0002937758 0.0006066068 0.0001512904 -0.0016377939 -0.0028442483 0.0000321286 0.0000935989 0.0008078347 -0.0001977160 -0.0003140060 Cartesian Rs * told = -0.0457853467 energy= -492.629982 gradient is -0.0000129000 0.0000009000 0.0000033000 -0.0000113000 -0.0000375000 -0.0000635000 -0.0000883000 -0.0000385000 -0.0000547000 0.0001169000 -0.0004619000 -0.0003183000 -0.0011861000 0.0007618000 0.0000616000 0.0016328000 -0.0002748000 0.0000114000 0.0040909000 0.0019609000 -0.0000090000 0.0001949000 0.0000140000 -0.0000823000 -0.0001067000 -0.0000225000 -0.0000309000 -0.0003597000 -0.0009418000 -0.0002512000 -0.0010132000 0.0018814000 -0.0000141000 -0.0001530000 0.0003695000 -0.0001126000 0.0000617000 -0.0000695000 0.0000639000 -0.0003359000 0.0000785000 0.0000451000 -0.0009156000 -0.0009618000 -0.0000608000 0.0004569000 0.0018424000 0.0000927000 -0.0001027000 0.0001216000 0.0000440000 0.0000092000 0.0000966000 -0.0000725000 0.0001646000 0.0001753000 -0.0005069000 0.0001185000 Diag of Hessian is 0.3778041000 0.3341940000 0.2555032000 0.8159317000 0.6330935000 0.3822969000 0.2581118000 0.2018900000 0.3801869000 0.2727206000 0.1927121000 0.5178667000 0.6710259000 0.1437710000 0.3944327000 0.4879012000 0.0672042000 0.3078415000 0.5274138000 0.3271089000 0.8089716000 0.6750780000 0.1651238000 0.3666279000 0.3242979000 0.2680323000 0.5445156000 0.3246437000 0.0387533000 0.3168760000 0.5317595000 0.3566306000 0.3782076000 0.2641080000 0.2107311000 0.3709906000 0.2662560000 0.2168515000 0.3886818000 0.2679410000 0.2185664000 0.5481736000 0.7314951000 0.1425076000 0.3901204000 0.4418984000 0.0533756000 0.3713625000 0.2986031000 0.2105947000 0.5501655000 0.3184782000 0.0399148000 0.3941461000 0.2930267000 0.2179649000 0.3751492000 0.2959380000 PES Cartesian grad norm 0.00611713723 projected Cart. grad norm 0.00571057793 ( point ) in bohr,radian 2.0458650280 2.8423499454 1.8989220918 2.3251839653 2.1177064227 2.0426191477 1.9018570643 -0.9279381435 2.0419584951 1.9762927349 -3.0542207521 2.5612897836 2.0314917343 -1.9999509840 2.7492112519 2.1564130677 3.1891154665 2.8986812554 1.9147486156 1.2786409387 2.3264920104 2.0746208866 0.7455487684 2.0496665073 1.8355662232 -3.0650334350 1.8722664420 2.0595504975 -0.2539279485 2.8920771008 1.9667116011 -1.0242918146 2.0445151341 1.8995084747 -0.8667168907 2.0486963165 1.9310255127 -2.9249688230 2.0381873574 1.9502552973 1.2128522006 2.5420591877 2.0600025068 -2.4682305090 2.7473973590 2.1430845973 3.2239275727 2.0466046259 1.9296157031 2.0993568114 1.8702649533 2.0822204933 0.1923479858 2.0346363595 1.8958458205 0.0106735069 2.0440895985 1.9314383058 ginv I,I is 1.9999999255 2.0000000770 0.8362297849 1.9999999532 0.7748605895 2.0000001174 0.8388823274 1.7730569404 1.9999999628 0.8631534220 1.0813321705 1.9999999430 0.6745594695 1.1254664812 1.9999999428 0.7264703965 0.7043838903 1.9999999253 0.5872732026 1.3017071892 1.9999997951 0.7507175982 1.4315930549 2.0000001308 0.8335569197 0.9814194644 2.0000001204 1.0712434527 2.1457416142 2.0000000294 0.6007401310 1.4667443025 1.9999999747 0.8267748265 1.3514555119 2.0000001471 0.8346143694 0.8594179814 1.9999998148 0.8462376977 1.3277883308 1.9999998198 0.6750754098 0.7849584662 2.0000000196 0.7295472753 0.6899966363 2.0000000772 0.8673605070 1.2393387996 1.9999999096 1.0871564929 2.2799913671 2.0000000036 0.8623468266 1.9357014544 1.0105707767 0.8675587875 gmat I,I is 0.5855633030 0.8651116894 1.8031109861 0.6213404661 1.8700037325 0.8449026818 2.7732597144 2.0875884164 0.8006762097 2.7352292619 1.6947942979 1.4254959888 17.9607121017 3.1533850152 2.3955385925 26.2945544277 15.4615298169 4.2996839830 69.4310167394 28.3738759424 0.9413698298 5.0871750632 3.8467390695 0.9548601253 3.8381518823 3.5255417684 0.9335112452 3.1433234374 2.4991393311 2.8871944335 31.4304803734 23.1601659815 0.9292579947 3.6318632717 3.1732050091 0.9103555095 3.6654148695 3.1960819311 0.8722501809 3.8529867691 3.2612940118 3.2789269341 40.0435207743 20.4302903727 3.3223756735 20.5039674100 19.4537288256 0.9146442477 3.7526749903 3.4387649317 0.9272830488 3.2698214891 2.4502012718 0.8748686747 3.9261400973 3.5262242749 5.8735380540 3.7234945368 ginv*gmat I,I is 0.9999999999 1.0000000001 1.0000000000 1.0000000000 0.9999999999 1.0000000001 1.0000000001 0.9999999999 1.0000000001 0.9999999998 1.0000000001 1.0000000001 0.9999999991 0.9999999999 1.0000000001 0.9999999993 1.0000000005 0.9999999999 1.0000000024 1.0000000003 1.0000000000 1.0000000002 1.0000000002 0.9999999998 1.0000000001 1.0000000001 1.0000000000 1.0000000001 1.0000000001 1.0000000004 1.0000000005 1.0000000011 0.9999999999 0.9999999998 1.0000000001 1.0000000000 1.0000000001 0.9999999999 1.0000000001 1.0000000002 1.0000000004 1.0000000000 1.0000000010 0.9999999989 1.0000000000 1.0000000005 1.0000000003 1.0000000000 0.9999999998 1.0000000001 1.0000000000 0.9999999998 1.0000000000 1.0000000000 1.0000000001 1.0000000002 0.9999999999 1.0000000002 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000004 0.0000000000 -0.0000000001 0.0000000003 0.0000000000 0.0000000001 0.0000000014 -0.0000000002 -0.0000000003 -0.0000000020 1.0000000005 0.0000000003 -0.0000000019 0.0000000006 0.0000000000 -0.0000000001 0.0000000003 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000002 -0.0000000015 -0.0000000003 0.0000000000 -0.0000000002 0.0000000001 0.0000000000 0.0000000003 0.0000000000 -0.0000000001 -0.0000000001 -0.0000000002 0.0000000000 0.0000000010 0.0000000010 0.0000000002 -0.0000000002 -0.0000000006 -0.0000000001 0.0000000001 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 0.0000000001 0.0000000000 0.0000000001 0.0000000003 0.0000000000 PES full grad-metric norm 0.00100262344 metric norm of rsel befor normalization 2.2930809 rgeq(I,I) is -0.1145075193 -0.1287361485 0.0200608510 -0.2710772247 -0.0889882692 -0.1247421403 0.1295240477 -0.0476422824 -0.1185568943 -0.0245980437 -0.0186634099 -0.1769141863 0.1796676782 -0.0056950394 -0.0958866522 0.0071437405 -0.0147905914 -0.0681065173 0.0024133688 -0.0804456535 -0.1752742302 -0.0238574899 -0.0279787323 -0.1136351465 -0.0051404404 -0.0039400976 -0.1714513374 -0.0201436472 -0.0142129545 -0.0846113816 -0.0203585648 0.0915868989 -0.1109433393 0.0406395000 -0.0717202279 -0.1064757019 0.0089212735 -0.0784146894 -0.1114796925 -0.0503037086 -0.0032213827 -0.1040233093 0.0225326211 0.0126242332 -0.0956798958 -0.0001526194 -0.0228590959 -0.1233272211 -0.0442519881 0.0139600618 -0.1718644913 0.0050626926 0.0075993071 -0.1245746824 -0.0405721153 -0.1200948657 -0.1074811216 projected rgnorm 0.000463411129 tang is 0.0000285517 0.0000270808 0.0003705970 -0.0011412262 -0.0000182884 -0.0000841073 -0.0004769241 -0.0007426907 -0.0000040207 -0.0000911087 -0.0001110772 0.0017680859 -0.0011673433 0.0037646052 -0.0044249588 -0.0017960059 0.0206940520 0.0001290627 0.0027202207 0.0049744301 -0.0016923716 0.0095904445 -0.1687612128 0.0021225381 0.0009820583 0.0124076695 0.0001425950 -0.0054525796 -0.0178485701 0.0028998050 0.0005614317 0.0112693218 -0.0005404280 -0.0002185291 0.0607852680 0.0003355735 0.0023760819 0.0637759227 -0.0006795145 -0.0018321470 0.0614202687 0.0033447845 -0.0084300769 -0.1850649201 0.0002707085 0.0004682949 0.0166083295 -0.0000073274 0.0002043875 -0.0006120608 -0.0003340857 0.0023415875 -0.0010146849 -0.0000616511 -0.0002035624 -0.0006805205 0.0001755941 0.0004898947 tang*gmat*told is -0.988030983 tcov is -0.0001054965 0.0000599591 -0.0005118711 0.0006521149 0.0002142804 0.0797754743 -0.1313277317 0.1682715983 -0.1091304525 0.2103755991 0.0270219731 0.4972702073 2.1353646240 -0.4305305280 -0.0242155714 -3.1553903331 -0.0611275155 -0.0588165070 -1.8773089039 0.1179639361 0.0415105563 -0.3250590512 1.1352017914 0.1236662979 -0.1705784036 0.1316522066 0.0007903628 -0.0070277683 0.2157665595 -0.0866678383 1.2297198069 -1.3589794360 0.0228711400 -0.0099229724 -0.3276927121 0.0824330148 -0.1691593208 0.0686949356 -0.1235990321 0.0579531141 0.0094042036 0.0322895516 -0.3029599228 4.0900755475 0.0586186936 0.6033209480 -0.8491602898 -0.1195837801 0.0211744327 0.4532848587 -0.0494595758 -0.1471844393 0.6499927349 0.0935572837 -0.1604351701 0.4548869882 0.6011052525 -0.1102703391 delta von pred-step 0.0117689896 step-norm of corrector 0.0536800327 dstep is 0.0000449257 0.0000973478 -0.0002251320 0.0000468327 -0.0005444900 -0.0000148069 0.0000271261 0.0003098859 -0.0000372015 0.0002065679 0.0000818890 0.0000870101 -0.0000923849 0.0002588504 0.0003670818 0.0014619403 -0.0035652057 0.0001957928 -0.0000977263 0.0117942980 0.0001613345 -0.0006319130 0.0054276194 0.0000450455 0.0000144108 0.0109230248 0.0001332180 0.0001137396 -0.0001239035 0.0000068781 0.0000063346 0.0106263865 -0.0000728794 0.0002007716 -0.0035794801 -0.0000110811 -0.0002842531 -0.0036510378 -0.0000121531 0.0003638458 -0.0037463570 0.0000191325 0.0008413249 0.0054421822 0.0001550303 -0.0001878640 0.0007934188 0.0000185640 -0.0001883612 0.0001485995 0.0000063956 0.0000812443 -0.0014117048 -0.0000064721 0.0000309086 0.0002491359 0.0000653760 0.0003036921 dNewtonStep norm whould be: 32.9944446 +++++++++++++++++++++++++++++++++++++++ Step LA = 21 svd of hessian smallest SVD of hessian is 3.69764054E-05 Product of SVD of hessian is 5.19254344E-37 vector of singular values of hessian 1.1958616272 1.1157531076 0.8732501902 0.8240814540 0.7739223591 0.6666074248 0.6024669625 0.5469205106 0.5442047175 0.5362102200 0.5067146966 0.4991267246 0.4935829966 0.4682286407 0.4646657724 0.4224880385 0.4134574056 0.4105486463 0.4063614254 0.4004312311 0.3936757387 0.3943870689 0.3842859569 0.3798671526 0.3802811945 0.3755386022 0.3686279032 0.3342218995 0.3581613359 0.3533485542 0.3557146157 0.3545809067 0.3224686914 0.3010203176 0.2844588220 0.2750471336 0.2770600148 0.2658606640 0.2615315910 0.2637110813 0.2351352606 0.1928257578 0.2036591930 0.2066722442 0.2109151946 0.1808869821 0.1378537789 0.1498557241 0.1447414809 0.1014314971 0.0831065013 0.0578393130 0.0524809485 0.0242990761 0.0265084796 0.0138330730 0.0051189390 0.0005512161 0.0000369764 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00814840279 Product of SVD of ginv(i,i) is 1.68706647E-14 vector of singular values 2.6687701278 2.1662619126 1.6494171505 0.7985991141 0.3277432906 6.1317619016 5.5867842274 5.0092974144 4.1293096715 3.8152034519 3.6059878837 3.4249802593 3.1950403493 3.0751652379 2.9993847016 2.7865509709 2.7076622881 2.5894565712 2.2491608847 2.1901459240 1.9457388748 1.7409862307 1.5190864647 1.3799161301 1.1237339079 0.9728561555 0.9236567088 0.8487092404 0.7117784139 0.6814919932 0.6342706112 0.5619302267 0.5144173322 0.4853597661 0.4303502971 0.4179730656 0.4009608816 0.3053045609 0.2941892803 0.2890330738 0.2570056425 0.2383731920 0.2507659281 0.2486763250 0.1977908036 0.1922362414 0.1821606456 0.1649477778 0.1417627785 0.1130974205 0.0956034885 0.0844439381 0.0704467410 0.0507785806 0.0292728474 0.0226509813 0.0081484028 0.0132919146 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 21 ITall = 61+ 2 X is 1.0826486143 1.5041579018 108.7873223702 1.2304587975 121.3044432903 1.0808993598 108.9699372311 -53.1491841179 1.0805379069 113.2450682640 -174.9892669020 1.3554218412 116.3906092272 -114.5739195794 1.4550137788 123.6371306759 182.5185853697 1.5340192336 109.7014151980 73.9364927942 1.2312115767 118.8308149436 43.0277775354 1.0846603333 105.1710232843 -174.9876366705 0.9908309472 118.0100679982 -14.5560989012 1.5304244972 112.6846372050 -58.0787508730 1.0818719417 108.8453221154 -49.8643089729 1.0841172298 110.6233255043 -167.7975578215 1.0785555624 111.7622443360 69.2766618221 1.3452095318 118.0776537945 -141.1073769548 1.4539416956 122.7789387487 184.7629029183 1.0830260425 110.5480435666 120.2927991107 0.9897046938 119.3071012319 10.9398430559 1.0766794620 108.6257350543 0.6258213388 1.0817199196 110.6806635927 told is read -0.0000285517 -0.0000270808 -0.0003705970 0.0011412262 0.0000182884 0.0000841073 0.0004769241 0.0007426907 0.0000040207 0.0000911087 0.0001110772 -0.0017680859 0.0011673433 -0.0037646052 0.0044249588 0.0017960059 -0.0206940520 -0.0001290627 -0.0027202207 -0.0049744301 0.0016923716 -0.0095904445 0.1687612128 -0.0021225381 -0.0009820583 -0.0124076695 -0.0001425950 0.0054525796 0.0178485701 -0.0028998050 -0.0005614317 -0.0112693218 0.0005404280 0.0002185291 -0.0607852680 -0.0003355735 -0.0023760819 -0.0637759227 0.0006795145 0.0018321470 -0.0614202687 -0.0033447845 0.0084300769 0.1850649201 -0.0002707085 -0.0004682949 -0.0166083295 0.0000073274 -0.0002043875 0.0006120608 0.0003340857 -0.0023415875 0.0010146849 0.0000616511 0.0002035624 0.0006805205 -0.0001755941 -0.0004898947 Cartesian Rs * told = -0.0166661055 energy= -492.629941 gradient is 0.0000021000 0.0000000000 -0.0000012000 0.0000036000 0.0000001000 -0.0000700000 -0.0000890000 -0.0000257000 -0.0000654000 0.0001294000 -0.0004560000 -0.0002425000 -0.0010079000 0.0008561000 0.0000719000 0.0014108000 -0.0002691000 0.0001559000 0.0040421000 0.0023039000 0.0000191000 0.0002449000 0.0001123000 -0.0000537000 -0.0000404000 -0.0000365000 0.0000259000 -0.0003066000 -0.0009216000 -0.0002060000 -0.0014905000 0.0018296000 -0.0000533000 -0.0000882000 0.0003914000 -0.0001192000 0.0000946000 -0.0001322000 0.0001142000 -0.0003067000 -0.0000175000 0.0001144000 -0.0005849000 -0.0011040000 0.0000003000 0.0003467000 0.0018785000 0.0000970000 -0.0001111000 0.0001337000 0.0000156000 0.0000234000 0.0000543000 -0.0000673000 0.0001879000 0.0001820000 -0.0004807000 0.0001941000 Diag of Hessian is 0.3777541000 0.3341344000 0.2555429000 0.8157278000 0.6337500000 0.3823064000 0.2581385000 0.2018961000 0.3802361000 0.2726506000 0.1926665000 0.5177258000 0.6714971000 0.1437353000 0.3941986000 0.4910178000 0.0668087000 0.3074668000 0.5255972000 0.3266884000 0.8086155000 0.6751602000 0.1653109000 0.3665547000 0.3243281000 0.2683996000 0.5443009000 0.3249661000 0.0387599000 0.3168157000 0.5331452000 0.3566290000 0.3782871000 0.2640168000 0.2105889000 0.3710126000 0.2663069000 0.2167977000 0.3887318000 0.2681545000 0.2186136000 0.5481300000 0.7305382000 0.1422889000 0.3899244000 0.4422881000 0.0534993000 0.3713477000 0.2986334000 0.2106275000 0.5501453000 0.3183295000 0.0399084000 0.3941585000 0.2930193000 0.2179658000 0.3750767000 0.2959158000 PES Cartesian grad norm 0.00619217257 projected Cart. grad norm 0.00573082672 ( point ) in bohr,radian 2.0459099537 2.8424472932 1.8986969598 2.3252307980 2.1171619327 2.0426043408 1.9018841904 -0.9276282576 2.0419212936 1.9764993029 -3.0541388631 2.5613767936 2.0313993494 -1.9996921336 2.7495783336 2.1578750080 3.1855502608 2.8988770481 1.9146508893 1.2904352366 2.3266533449 2.0739889736 0.7509763878 2.0497115527 1.8355806340 -3.0541104102 1.8723996600 2.0596642371 -0.2540518521 2.8920839788 1.9667179356 -1.0136654282 2.0444422547 1.8997092463 -0.8702963708 2.0486852355 1.9307412596 -2.9286198608 2.0381752043 1.9506191431 1.2091058436 2.5420783203 2.0608438317 -2.4627883267 2.7475523894 2.1428967333 3.2247209915 2.0466231898 1.9294273419 2.0995054109 1.8702713489 2.0823017375 0.1909362810 2.0346298874 1.8958767291 0.0109226429 2.0441549745 1.9317419980 ginv I,I is 2.0000000006 2.0000000643 0.8361123258 1.9999997974 0.7746794075 1.9999998613 0.8388781796 1.7720009145 1.9999999551 0.8632170865 1.0810025702 2.0000000197 0.6744906180 1.1252509489 2.0000001351 0.7266985362 0.7052362620 2.0000000166 0.5871303370 1.2994504809 1.9999998117 0.7504503460 1.4286934175 1.9999999756 0.8334559983 0.9831126335 1.9999998847 1.0711629432 2.1456244944 1.9999999613 0.6006565882 1.4739869993 1.9999998979 0.8268757509 1.3508263121 1.9999999759 0.8345289989 0.8589435886 2.0000001435 0.8463573401 1.3293907658 1.9999999992 0.6752304848 0.7866436552 2.0000002157 0.7294575933 0.6899804974 1.9999999218 0.8672510126 1.2388805771 1.9999998790 1.0871753320 2.2823140830 1.9999998536 0.8623243693 1.9352094226 1.0094100819 0.8677898743 gmat I,I is 0.5855301124 0.8650562914 1.8034207023 0.6212645192 1.8706934846 0.8447849436 2.7729997000 2.0888448798 0.8006961882 2.7351104708 1.6958660658 1.4256051546 17.9537450436 3.1541128769 2.3946194529 26.2104052633 15.4771245079 4.3067428193 69.4054513110 28.3741311859 0.9413586288 5.0879143402 3.8494288445 0.9550828452 3.8381851684 3.5265307832 0.9334816659 3.1443779811 2.4992564600 2.8874016285 31.4206989013 23.1584030985 0.9293187606 3.6305787344 3.1730979380 0.9103768380 3.6662816574 3.1969320745 0.8722917772 3.8519983404 3.2597948275 3.2838529987 39.9821061381 20.4527131039 3.3365652147 20.4714178460 19.4648070542 0.9144944964 3.7541471074 3.4392527749 0.9270741895 3.2702926686 2.4504913413 0.8745568731 3.9264345437 3.5266146287 5.9197955099 3.7204276342 ginv*gmat I,I is 0.9999999999 0.9999999999 1.0000000001 1.0000000001 1.0000000000 1.0000000000 0.9999999999 0.9999999997 1.0000000000 1.0000000000 1.0000000000 1.0000000001 0.9999999994 1.0000000000 1.0000000000 0.9999999992 1.0000000001 1.0000000000 1.0000000014 1.0000000013 1.0000000001 1.0000000001 0.9999999999 0.9999999998 0.9999999998 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000001 0.9999999985 1.0000000019 0.9999999999 1.0000000002 1.0000000001 1.0000000000 0.9999999998 0.9999999999 0.9999999999 1.0000000003 0.9999999999 1.0000000000 1.0000000000 0.9999999997 0.9999999999 0.9999999986 0.9999999998 0.9999999999 1.0000000002 0.9999999998 1.0000000000 1.0000000002 1.0000000003 1.0000000001 1.0000000001 0.9999999997 0.9999999997 1.0000000002 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000003 -0.0000000001 0.0000000001 -0.0000000003 0.0000000000 -0.0000000003 -0.0000000019 0.0000000004 0.0000000001 0.0000000022 1.0000000001 -0.0000000004 0.0000000020 -0.0000000008 0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 -0.0000000001 0.0000000000 -0.0000000001 -0.0000000003 -0.0000000002 0.0000000000 0.0000000010 0.0000000016 -0.0000000001 0.0000000002 0.0000000002 0.0000000000 -0.0000000002 -0.0000000003 0.0000000001 0.0000000000 0.0000000004 -0.0000000002 -0.0000000013 -0.0000000018 -0.0000000002 0.0000000002 -0.0000000001 0.0000000001 -0.0000000001 -0.0000000003 0.0000000000 -0.0000000001 -0.0000000005 -0.0000000001 0.0000000001 -0.0000000002 -0.0000000002 -0.0000000002 PES full grad-metric norm 0.00102257782 metric norm of rsel befor normalization 2.29381383 rgeq(I,I) is -0.1144103229 -0.1287130453 0.0201161628 -0.2707197301 -0.0895246313 -0.1247526773 0.1294136475 -0.0476372630 -0.1185571875 -0.0245345749 -0.0186730282 -0.1768952704 0.1799795623 -0.0058147286 -0.0957269673 0.0062706757 -0.0150160194 -0.0682441751 0.0023902324 -0.0805428918 -0.1752187020 -0.0241439592 -0.0278214448 -0.1136747886 -0.0050955195 -0.0039619208 -0.1714542549 -0.0196580353 -0.0141345601 -0.0845191016 -0.0203128428 0.0914581440 -0.1109798225 0.0407290212 -0.0716773642 -0.1064844267 0.0087728122 -0.0784715974 -0.1114677489 -0.0503261069 -0.0031994045 -0.1040235825 0.0228284231 0.0125556552 -0.0956131824 0.0000767240 -0.0228967479 -0.1233134202 -0.0442525346 0.0138553501 -0.1718613265 0.0048713259 0.0074804303 -0.1245809665 -0.0405348424 -0.1199269324 -0.1083986158 projected rgnorm 1.78101258E-05 tang is 0.0000164433 -0.0000857905 0.0005350902 -0.0011028945 0.0002004240 -0.0000754768 -0.0005895928 -0.0008100401 0.0000100192 -0.0001751823 0.0000442477 0.0017053487 -0.0007876035 0.0033458464 -0.0045545764 -0.0031343215 0.0231383806 0.0002626181 0.0025217230 -0.0041485715 -0.0017597237 0.0096621836 -0.1712264680 0.0021549702 0.0012733239 0.0036411264 0.0000860604 -0.0051355799 -0.0167517563 0.0028741679 0.0000480164 0.0026856439 -0.0005375072 -0.0002711763 0.0596514284 0.0003534160 0.0027664882 0.0625728288 -0.0005910651 -0.0021742069 0.0603329706 0.0033586320 -0.0084935905 -0.1880716768 0.0002658402 0.0003520101 0.0158471882 -0.0000176918 0.0002919491 -0.0006486768 -0.0003684310 0.0023779391 0.0003631144 -0.0000639041 -0.0002029524 -0.0007795536 0.0002208296 0.0003586798 tang*gmat*told is -0.999235397 tcov is -0.0001522921 -0.0000908216 -0.0008877407 0.0005484765 -0.0002519378 0.0757815738 -0.1271970209 0.1723507094 -0.1110386262 0.2097742390 0.0101032627 0.4893417157 2.0828948697 -0.3984010640 -0.0162081977 -3.0803498982 -0.0908727739 -0.0473817305 -1.6854704804 0.2254447497 0.0433057134 -0.3160217861 1.1524631120 0.1205645793 -0.1774111135 0.1277465525 0.0001530082 -0.0213428884 0.1817831966 -0.0958704384 1.1930477085 -1.3245749636 0.0221918926 -0.0167968970 -0.3117989885 0.0786001648 -0.1715136902 0.0752863653 -0.1216182843 0.0540771846 0.0134474311 0.0454324557 -0.3515358696 4.0987265713 0.0633569257 0.6459656309 -0.7456196286 -0.1155488730 0.0104916285 0.4698908976 -0.0492589185 -0.1478034713 0.6622905616 0.0905337600 -0.1513578024 0.4753994144 0.5887956714 -0.0931499499 Convergence (no ERROR) - go to next Pred, LA= 21 Energy at pes(x*) = -4.92629941E+02 ch2 1.08264861 cc3 1.5041579 cch3 108.787322 oc4 1.2304588 occ4 121.304443 hc5 1.08089936 hcc5 108.969937 dih5 -53.1491841 hc6 1.08053791 hcc6 113.245068 dih6 -174.989267 nc7 1.35542184 ncc7 116.390609 dih7 -114.57392 cn8 1.45501378 cnc8 123.637131 dih8 182.518585 cc9 1.53401923 ccn9 109.701415 dih9 73.9364928 oc10 1.23121158 occ10 118.830815 dih10 43.0277775 hc11 1.08466033 hcn11 105.171023 dih11 -174.987637 hn12 0.990830947 hnc12 118.010068 dih12 -14.5560989 cc13 1.5304245 ccn13 112.684637 dih13 -58.0787509 hc14 1.08187194 hcc14 108.845322 dih14 -49.864309 hc15 1.08411723 hcc15 110.623326 dih15 -167.797558 hc16 1.07855556 hcc16 111.762244 dih16 69.2766618 nc17 1.34520953 ncc17 118.077654 dih17 -141.107377 cn18 1.4539417 cnc18 122.778939 dih18 184.762903 hc19 1.08302604 hcn19 110.548044 dih19 120.292799 hn20 0.989704694 hnc20 119.307101 dih20 10.9398431 hc21 1.07667946 hcn21 108.625735 dih21 0.625821339 hc22 1.08171992 hcn22 110.680664 new step of NewtonTrajectory: Predictor energy before predictor -492.629941 in a.u. absolute in kcal to global Min: 4.53344953 guess point of predictor ch2 1.0826310283 cc3 1.5041578290 cch3 108.7830201313 oc4 1.2311194207 occ4 121.2162895166 hc5 1.0809178887 hcc5 108.9623623602 dih5 -53.1068145555 hc6 1.0805454917 hcc6 113.2601432243 dih6 -174.9483814225 nc7 1.3546453688 ncc7 116.4393095408 dih7 -114.7208173976 cn8 1.4564966271 cnc8 123.9843622619 dih8 181.6903490642 cc9 1.5334116602 ccn9 110.1160317297 dih9 74.5593606267 oc10 1.2314825234 occ10 118.8119625751 dih10 51.3710563252 hc11 1.0840484622 hcn11 105.1862214046 dih11 -174.1534147045 hn12 0.9909253323 hnc12 117.9782093888 dih12 -13.4070474244 cc13 1.5308148242 ccn13 112.7333398578 dih13 -57.1046313945 hc14 1.0819968671 hcc14 108.9321332337 dih14 -50.6519803559 hc15 1.0839984569 hcc15 110.4821309272 dih15 -168.6630170861 hc16 1.0785508873 hcc16 111.7789182531 dih16 68.6446557867 nc17 1.3448380779 ncc17 118.0193193977 dih17 -132.5266167424 cn18 1.4537613565 cnc18 122.7792569648 dih18 184.3743301507 hc19 1.0829972919 hcn19 110.5493797366 dih19 120.3274901832 hn20 0.9904871415 hnc20 119.2183656765 dih20 9.9372341178 hc21 1.0767406633 hcn21 108.6574170690 dih21 0.6589559415 hc22 1.0818659696 hcn22 110.6845102854 Node 22 ITall 64 30 22 0.000100000012 64 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 22 svd of hessian smallest SVD of hessian is 0.000444688456 Product of SVD of hessian is 4.99503042E-37 vector of singular values of hessian 1.2161511868 1.1168927690 0.8834824906 0.8218417259 0.7696447925 0.6691997592 0.6026736258 0.5415283433 0.5455711242 0.5439577450 0.5086731735 0.4995016860 0.4940908333 0.4690259781 0.4647302956 0.4202243121 0.4064577602 0.4106624161 0.4133801416 0.4006159278 0.3936960458 0.3942222085 0.3838103763 0.3798732731 0.3802479027 0.3753914562 0.3688437694 0.3345618033 0.3591802055 0.3533914573 0.3542920620 0.3555301634 0.3133995398 0.3007490346 0.2862003452 0.2772954293 0.2763370558 0.2662155730 0.2631901189 0.2641275672 0.2353351896 0.1932264880 0.2040868183 0.2079117027 0.2113444962 0.1808585649 0.1379283901 0.1497080857 0.1445652649 0.1017363225 0.0830004925 0.0590973098 0.0525049964 0.0277347926 0.0246807023 0.0149701573 0.0049843872 0.0004446885 0.0017005462 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00829652761 Product of SVD of ginv(i,i) is 1.86055946E-14 vector of singular values 2.6676282271 2.1663538860 1.6503873267 0.7979837825 0.3275523524 6.1757584029 5.5361951347 5.0654906502 4.1214911423 3.8154431084 3.6046478861 3.4298201372 3.1916507034 3.0795425880 2.9982611785 2.7906669533 2.6992305690 2.6001930459 2.2515441616 2.1992548395 1.9376040278 1.7399612815 1.5273846336 1.3731467636 1.1229897838 0.9666976457 0.9221211731 0.8558618698 0.7086953713 0.6826824227 0.6377916253 0.5621325456 0.5137308512 0.4864943492 0.4305086065 0.4171290577 0.4005988745 0.3047857812 0.2942865157 0.2891572165 0.2570598547 0.2390566189 0.2509754333 0.2485180646 0.1939981604 0.1982358293 0.1810040502 0.1647893691 0.1491308034 0.1139100674 0.0969652587 0.0840151504 0.0721623053 0.0506781742 0.0296460652 0.0228399817 0.0082965276 0.0126612627 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 22 ITall = 64+ 0 X is 1.0826310283 1.5041578290 108.7830201313 1.2311194207 121.2162895166 1.0809178887 108.9623623602 -53.1068145555 1.0805454917 113.2601432243 -174.9483814225 1.3546453688 116.4393095408 -114.7208173976 1.4564966271 123.9843622619 181.6903490642 1.5334116602 110.1160317297 74.5593606267 1.2314825234 118.8119625751 51.3710563252 1.0840484622 105.1862214046 -174.1534147045 0.9909253323 117.9782093888 -13.4070474244 1.5308148242 112.7333398578 -57.1046313945 1.0819968671 108.9321332337 -50.6519803559 1.0839984569 110.4821309272 -168.6630170861 1.0785508873 111.7789182531 68.6446557867 1.3448380779 118.0193193977 -132.5266167424 1.4537613565 122.7792569648 184.3743301507 1.0829972919 110.5493797366 120.3274901832 0.9904871415 119.2183656765 9.9372341178 1.0767406633 108.6574170690 0.6589559415 1.0818659696 110.6845102854 IFLAG is 0 told is read -0.0000164433 0.0000857905 -0.0005350902 0.0011028945 -0.0002004240 0.0000754768 0.0005895928 0.0008100401 -0.0000100192 0.0001751823 -0.0000442477 -0.0017053487 0.0007876035 -0.0033458464 0.0045545764 0.0031343215 -0.0231383806 -0.0002626181 -0.0025217230 0.0041485715 0.0017597237 -0.0096621836 0.1712264680 -0.0021549702 -0.0012733239 -0.0036411264 -0.0000860604 0.0051355799 0.0167517563 -0.0028741679 -0.0000480164 -0.0026856439 0.0005375072 0.0002711763 -0.0596514284 -0.0003534160 -0.0027664882 -0.0625728288 0.0005910651 0.0021742069 -0.0603329706 -0.0033586320 0.0084935905 0.1880716768 -0.0002658402 -0.0003520101 -0.0158471882 0.0000176918 -0.0002919491 0.0006486768 0.0003684310 -0.0023779391 -0.0003631144 0.0000639041 0.0002029524 0.0007795536 -0.0002208296 -0.0003586798 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.00139602742 energy= -492.629937 gradient is 0.0000193000 -0.0001114000 0.0000057000 0.0005193000 -0.0002565000 -0.0000719000 -0.0001299000 -0.0000439000 -0.0000812000 0.0000175000 -0.0003903000 -0.0006058000 -0.0008701000 0.0009294000 0.0003841000 0.0012967000 -0.0000526000 -0.0005310000 0.0090135000 -0.0023623000 -0.0002981000 0.0013966000 0.0021858000 0.0003086000 0.0001812000 0.0005326000 0.0000147000 -0.0013425000 -0.0008948000 -0.0001789000 0.0016592000 0.0059905000 -0.0000195000 -0.0003542000 -0.0001779000 -0.0000781000 0.0004986000 0.0000462000 0.0001358000 -0.0011104000 0.0015575000 0.0005197000 -0.0039632000 -0.0025013000 0.0001126000 -0.0000308000 0.0021690000 0.0000533000 -0.0000399000 0.0001680000 0.0011058000 -0.0006106000 -0.0007667000 -0.0000502000 0.0003037000 0.0001502000 -0.0003812000 0.0002460000 Diag of Hessian is 0.3778452000 0.3342090000 0.2555995000 0.8123783000 0.6348007000 0.3822376000 0.2583129000 0.2019603000 0.3802118000 0.2727348000 0.1926385000 0.5197646000 0.6718885000 0.1446377000 0.3912391000 0.4921822000 0.0657427000 0.3094779000 0.4976386000 0.3543299000 0.8081584000 0.6634728000 0.1646593000 0.3681567000 0.3261977000 0.2693277000 0.5439783000 0.3258621000 0.0381665000 0.3158944000 0.5335013000 0.3799763000 0.3779575000 0.2637137000 0.2103936000 0.3717129000 0.2665527000 0.2168292000 0.3882918000 0.2677901000 0.2210122000 0.5485416000 0.7480308000 0.1412305000 0.3900332000 0.4414990000 0.0537194000 0.3714166000 0.2984829000 0.2104535000 0.5477215000 0.3214080000 0.0414526000 0.3939678000 0.2930402000 0.2178988000 0.3747674000 0.2958689000 PES Cartesian grad norm 0.0131735437 projected Cart. grad norm 0.0129272466 ( point ) in bohr,radian 2.0458767209 2.8424471556 1.8986218716 2.3264791953 2.1156233591 2.0426393553 1.9017519839 -0.9268887692 2.0419356268 1.9767624105 -3.0534252769 2.5599094730 2.0322493302 -2.0022559842 2.7523805115 2.1639353425 3.1710948103 2.8977289004 1.9218873129 1.3013063311 2.3271653601 2.0736599377 0.8965940731 2.0485552836 1.8358458912 -3.0395504902 1.8725780220 2.0591081994 -0.2339971205 2.8928215902 1.9675679573 -0.9966638360 2.0446783296 1.9012243861 -0.8840438299 2.0484607872 1.9282769493 -2.9437249745 2.0381663697 1.9509101578 1.1980752574 2.5413763739 2.0598257045 -2.3130258087 2.7472115978 2.1429022872 3.2179391173 2.0465688590 1.9294506624 2.1001108844 1.8717499612 2.0807530099 0.1734374539 2.0347455411 1.8964296846 0.0115009508 2.0444309691 1.9318091354 ginv I,I is 1.9999998376 2.0000000427 0.8361053170 2.0000000109 0.7738003666 2.0000000379 0.8388167981 1.7680798453 1.9999998953 0.8632928071 1.0794013914 2.0000001858 0.6751194343 1.1255726874 2.0000001739 0.7278690248 0.7087778095 2.0000000161 0.5884340935 1.3140138721 2.0000000156 0.7504160262 1.3974436512 2.0000000361 0.8335036750 0.9905079732 2.0000001293 1.0712925390 2.1492568271 1.9999999898 0.6000697780 1.4946415068 1.9999999953 0.8270876714 1.3495678891 1.9999998552 0.8337153474 0.8563627935 2.0000000825 0.8462996688 1.3333241224 2.0000000581 0.6754320957 0.8227208871 1.9999998873 0.7297576698 0.6898114226 1.9999999243 0.8673685744 1.2389977980 2.0000002138 1.0857696056 2.2763437764 2.0000000012 0.8625303263 1.9366555616 1.0301319015 0.8685065255 gmat I,I is 0.5855009365 0.8648872583 1.8034707135 0.6210875226 1.8735472544 0.8461790964 2.7774900355 2.0841765699 0.8006963061 2.7373107665 1.6928538041 1.4290183665 18.0982466282 3.1561504448 2.3784365707 26.3810089019 15.3583561881 4.3538573618 69.9600940292 28.7712271747 0.9416252486 5.0417426636 3.8124773650 0.9556140535 3.8205212533 3.5056162728 0.9342741464 3.1427694022 2.4815706074 2.8739066568 31.1729900708 23.8660326866 0.9305738896 3.6276140228 3.1686013822 0.9107722808 3.6552698854 3.2243384458 0.8747933600 3.8536056524 3.2558552421 3.1843669122 39.0307529714 21.0062395180 3.3493796413 19.4511349098 20.1077275202 0.9079463555 3.7436869546 3.3699578513 0.9249196091 3.2809024029 2.4528744002 0.8673549100 3.9062676234 3.4610873644 5.3614132525 3.7373577428 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000001 0.9999999999 1.0000000000 0.9999999999 1.0000000002 0.9999999997 1.0000000001 1.0000000002 0.9999999999 0.9999999999 1.0000000012 0.9999999999 0.9999999998 0.9999999989 1.0000000005 1.0000000002 0.9999999959 1.0000000014 1.0000000000 0.9999999999 1.0000000001 0.9999999999 1.0000000000 0.9999999998 1.0000000000 1.0000000001 0.9999999999 1.0000000003 1.0000000004 1.0000000004 1.0000000000 1.0000000002 1.0000000001 1.0000000001 0.9999999996 1.0000000004 1.0000000000 0.9999999998 0.9999999997 1.0000000003 1.0000000000 1.0000000007 1.0000000001 1.0000000001 0.9999999990 1.0000000000 1.0000000002 1.0000000002 1.0000000001 1.0000000001 1.0000000002 1.0000000000 0.9999999999 1.0000000000 1.0000000003 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000002 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000009 0.0000000002 0.0000000000 0.0000000010 1.0000000005 0.0000000004 -0.0000000018 0.0000000016 -0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 -0.0000000001 -0.0000000002 0.0000000003 -0.0000000010 -0.0000000013 0.0000000001 -0.0000000003 0.0000000001 0.0000000000 0.0000000001 0.0000000003 0.0000000001 0.0000000003 -0.0000000002 0.0000000000 0.0000000024 -0.0000000005 0.0000000002 -0.0000000010 0.0000000000 0.0000000000 0.0000000002 -0.0000000001 0.0000000001 0.0000000002 0.0000000001 0.0000000001 -0.0000000001 -0.0000000001 -0.0000000001 0.0000000001 PES full grad-metric norm 0.00408925821 metric norm of rsel befor normalization 2.29491097 rgeq(I,I) is -0.1143870122 -0.1287017150 0.0201785400 -0.2696545549 -0.0895539179 -0.1247763290 0.1291935153 -0.0476218099 -0.1184826495 -0.0242516936 -0.0185247208 -0.1780191073 0.1792927185 -0.0058948930 -0.0950264323 0.0034204277 -0.0148137233 -0.0720789263 0.0018971667 -0.0875081219 -0.1753843821 -0.0320704407 -0.0240758344 -0.1144140107 -0.0047562757 -0.0035727012 -0.1714412709 -0.0169530768 -0.0123592037 -0.0844310622 -0.0195883663 0.0980490311 -0.1106968613 0.0412728944 -0.0725366694 -0.1068192999 0.0078133981 -0.0782061491 -0.1111986971 -0.0510230087 -0.0032261951 -0.1041392778 0.0296526094 0.0112835545 -0.0955672808 0.0003454716 -0.0229420532 -0.1232857884 -0.0442890392 0.0133118823 -0.1710963584 0.0039640482 0.0069765678 -0.1245755959 -0.0404051607 -0.1188024257 -0.1126408570 rgrad is -0.0004065000 0.0001612535 0.0011742612 -0.0003119073 -0.0001320188 0.0001427653 -0.0000871146 0.0000689785 -0.0003431181 0.0000012839 -0.0004415089 0.0006139834 0.0006864025 -0.0012793707 0.0007595868 0.0011939516 -0.0007068802 0.0005863939 0.0000351191 -0.0009267854 0.0000623260 0.0024799925 -0.0001681672 0.0009347036 0.0010977593 0.0006069372 -0.0009248068 -0.0010445245 0.0021424345 -0.0007997818 0.0009250081 0.0008735490 -0.0007817368 -0.0004227492 -0.0001443012 0.0000870865 0.0007504184 -0.0008855087 0.0001197470 -0.0000488384 0.0010521079 0.0001106410 -0.0000007457 0.0000114768 -0.0003410066 0.0007065309 -0.0001692195 0.0000941641 0.0008367798 0.0007841714 -0.0001405205 0.0008232139 -0.0001634824 0.0002578487 0.0003705493 0.0003193216 -0.0002524268 projected rgnorm 0.00565764504 tang is -0.0001189547 -0.0016360545 0.0026396181 -0.0003672700 0.0032904932 0.0000794940 -0.0019381371 -0.0013854125 0.0001948982 -0.0012915463 0.0022595849 0.0005399459 0.0048689831 -0.0028037438 -0.0052128881 -0.0218562493 0.0507745769 0.0018233998 -0.0019293649 -0.1274166205 -0.0023443837 0.0078665404 -0.1742859372 0.0020436880 0.0042444172 -0.1169150261 -0.0007558756 0.0011448858 -0.0004798600 0.0020915636 -0.0063986930 -0.1155134742 -0.0004686038 -0.0009649481 0.0415876117 0.0007667668 0.0069438482 0.0436271448 0.0010599873 -0.0071618866 0.0433295879 0.0026433876 -0.0073187658 -0.1912783558 0.0000794138 -0.0008074302 -0.0057517124 -0.0001936106 0.0017618133 -0.0014154765 -0.0006125247 0.0018973934 0.0172097203 -0.0000134635 -0.0003555278 -0.0023014761 0.0008184686 -0.0016996935 tang*gmat*told is -0.797925198 tcov is -0.0007722357 -0.0021793565 -0.0058708528 -0.0010177975 -0.0068058546 -0.0070740908 -0.0209811934 0.2165827263 -0.1174033931 0.1483231970 -0.2575896508 0.2755194597 0.8722357197 0.1503286109 0.0763885384 -1.4318792100 -0.6376396924 0.0964485035 1.3080498782 1.9330927864 0.0560013327 -0.1215946534 1.1212267850 0.0417865638 -0.2258797956 0.0316615137 -0.0203537712 -0.2123495864 -0.3262999460 -0.1860648348 0.4782332204 -0.6105417434 0.0004304432 -0.0986487440 -0.0744874008 0.0149820419 -0.1676705036 0.0924117841 -0.0640863393 0.0032384927 0.0400737801 0.1251117894 -0.6388572330 3.2863441351 0.0715380416 0.8212028279 0.9857959659 -0.0477856895 -0.1142860071 0.5958504840 -0.0369716684 -0.1080842038 0.7299206515 0.0452142093 -0.0072578629 0.6591656973 0.1684505055 0.1401447517 delta von pred-step 0.0724735694 step-norm of corrector 0.171162356 dstep is 0.0000468412 0.0005480658 -0.0007949723 -0.0005555956 0.0006341204 -0.0000139752 0.0010055549 -0.0000274646 -0.0000541001 0.0000709628 -0.0012683828 0.0003515363 -0.0020449870 0.0013469547 0.0011889465 0.0024577289 -0.0116708285 0.0002326619 -0.0081521402 0.0286959602 0.0009894889 -0.0065146281 -0.0020370694 -0.0007147045 -0.0022238574 0.0181761969 -0.0000182598 0.0029625896 -0.0077142719 -0.0028193558 0.0016196883 0.0164750828 0.0002021609 -0.0008235305 -0.0286770729 -0.0002133621 -0.0012255232 -0.0297370448 -0.0000063162 0.0030832174 -0.0321317392 -0.0018843115 0.0068316283 0.0095890741 0.0001361594 0.0005096453 -0.0026644001 0.0000513404 -0.0004599887 -0.0001205394 -0.0010221858 -0.0007919364 0.0120291691 -0.0000149767 -0.0004326230 0.0002181085 -0.0005116670 0.0000416734 dNewtonStep norm whould be: 2.34610118 +++++++++++++++++++++++++++++++++++++++ Step LA = 22 svd of hessian smallest SVD of hessian is 0.000459815754 Product of SVD of hessian is 2.11552014E-37 vector of singular values of hessian 1.1885414835 1.1197916186 0.8633859147 0.8233669903 0.7616827778 0.6736511497 0.6017753644 0.5401331443 0.5443008628 0.5470666393 0.5082350040 0.5016186748 0.4941866685 0.4690234273 0.4654373933 0.4212849565 0.4134568756 0.4108412671 0.4063473460 0.4000823080 0.3936393568 0.3943036318 0.3838886652 0.3798352868 0.3802748453 0.3758558400 0.3687568148 0.3334739872 0.3591761450 0.3533197428 0.3558164284 0.3541410345 0.3151001781 0.2997375403 0.2840675388 0.2773218934 0.2762293756 0.2657378759 0.2629342870 0.2637435659 0.2361951999 0.1926672923 0.2039797619 0.2075012296 0.2105498921 0.1808094083 0.1378045184 0.1492001050 0.1444396392 0.1013391752 0.0831770860 0.0589713151 0.0522877065 0.0246710077 0.0270132641 0.0137889425 0.0004598158 0.0024421533 0.0045518248 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.0083672173 Product of SVD of ginv(i,i) is 1.90175438E-14 vector of singular values 2.6677891859 2.1661886239 1.6502955861 0.7979316984 0.3275525317 6.2069048082 5.5063329366 5.0801033461 4.1199257635 3.8163129843 3.6044838893 3.4316827474 3.1932252859 3.0806154156 2.9958825509 2.7944746290 2.7003062600 2.5990022143 2.2523855853 2.2026121909 1.9363570617 1.7388114466 1.5269094712 1.3765627432 1.1227812988 0.9633618705 0.9222117849 0.8569483625 0.7082844212 0.6824398282 0.6393751786 0.5602526559 0.5126405650 0.4858584500 0.4303060873 0.4170011464 0.4008884169 0.3054619752 0.2945894556 0.2884616071 0.2570574964 0.2392871778 0.2512088123 0.2483889136 0.1939714209 0.1984672365 0.1810010060 0.1646989823 0.1499802013 0.1149275677 0.0967600385 0.0841365657 0.0724270357 0.0506377949 0.0297069795 0.0225849050 0.0083672173 0.0127107825 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 22 ITall = 64+ 1 X is 1.0826558156 1.5044478529 108.7374715716 1.2308254123 121.2526219417 1.0809104933 109.0199764141 -53.1083881609 1.0805168632 113.2642090938 -175.0210544026 1.3548313938 116.3221404189 -114.6436425807 1.4571257903 124.1251797533 181.0216598467 1.5335347795 109.6489485007 76.2035180357 1.2320061382 118.4387018786 51.2543408462 1.0836702570 105.0588037623 -173.1119953354 0.9909156696 118.1479532675 -13.8490426441 1.5293228858 112.8261411598 -56.1606786838 1.0821038460 108.8849484145 -52.2950556035 1.0838855506 110.4119136201 -170.3668242510 1.0785475449 111.9555735962 66.8036427394 1.3438409435 118.4107428681 -131.9772032679 1.4538334089 122.8084574896 184.2216712685 1.0830244601 110.5230243273 120.3205837823 0.9899462242 119.1729910640 10.6264547366 1.0767327380 108.6326295976 0.6714526359 1.0815952071 110.6868979938 told is read 0.0001189547 0.0016360545 -0.0026396181 0.0003672700 -0.0032904932 -0.0000794940 0.0019381371 0.0013854125 -0.0001948982 0.0012915463 -0.0022595849 -0.0005399459 -0.0048689831 0.0028037438 0.0052128881 0.0218562493 -0.0507745769 -0.0018233998 0.0019293649 0.1274166205 0.0023443837 -0.0078665404 0.1742859372 -0.0020436880 -0.0042444172 0.1169150261 0.0007558756 -0.0011448858 0.0004798600 -0.0020915636 0.0063986930 0.1155134742 0.0004686038 0.0009649481 -0.0415876117 -0.0007667668 -0.0069438482 -0.0436271448 -0.0010599873 0.0071618866 -0.0433295879 -0.0026433876 0.0073187658 0.1912783558 -0.0000794138 0.0008074302 0.0057517124 0.0001936106 -0.0017618133 0.0014154765 0.0006125247 -0.0018973934 -0.0172097203 0.0000134635 0.0003555278 0.0023014761 -0.0008184686 0.0016996935 Cartesian Rs * told = 0.207467782 energy= -492.629987 gradient is 0.0000033000 -0.0000033000 -0.0000021000 0.0000086000 -0.0000051000 -0.0000799000 -0.0000894000 -0.0000407000 -0.0000677000 0.0001270000 -0.0004983000 -0.0002756000 -0.0012049000 0.0009368000 0.0000566000 0.0015379000 -0.0003097000 0.0001066000 0.0046202000 0.0023622000 0.0000125000 0.0002342000 0.0001082000 -0.0000656000 -0.0000505000 -0.0000419000 0.0000268000 -0.0003295000 -0.0010133000 -0.0002857000 -0.0015462000 0.0022053000 -0.0000560000 -0.0000895000 0.0004503000 -0.0001343000 0.0000848000 -0.0001653000 0.0001210000 -0.0003650000 0.0000305000 0.0000096000 -0.0003378000 -0.0013608000 0.0000051000 0.0001159000 0.0021454000 0.0001053000 -0.0001090000 0.0000952000 0.0000166000 0.0000011000 0.0000470000 -0.0000533000 0.0001783000 0.0002166000 -0.0005488000 0.0002241000 Diag of Hessian is 0.3777816000 0.3337696000 0.2555749000 0.8135911000 0.6339475000 0.3822377000 0.2582082000 0.2018231000 0.3803031000 0.2726934000 0.1926726000 0.5191222000 0.6728832000 0.1440652000 0.3909727000 0.4962926000 0.0654168000 0.3078784000 0.4934504000 0.3432009000 0.8057554000 0.6690627000 0.1667902000 0.3687730000 0.3255756000 0.2716663000 0.5441160000 0.3261102000 0.0379322000 0.3176371000 0.5242635000 0.3678603000 0.3776048000 0.2641315000 0.2105181000 0.3720653000 0.2665076000 0.2156579000 0.3884567000 0.2676946000 0.2198469000 0.5518529000 0.7258973000 0.1369418000 0.3899518000 0.4408635000 0.0536778000 0.3713793000 0.2986327000 0.2107334000 0.5493133000 0.3185758000 0.0408332000 0.3939862000 0.2930772000 0.2179838000 0.3753994000 0.2954784000 PES Cartesian grad norm 0.00693573114 projected Cart. grad norm 0.0064312226 ( point ) in bohr,radian 2.0459235621 2.8429952215 1.8978268992 2.3259235997 2.1162574796 2.0426253801 1.9027575389 -0.9269162338 2.0418815268 1.9768333734 -3.0546936596 2.5602610094 2.0302043433 -2.0009090295 2.7535694580 2.1663930713 3.1594239818 2.8979615622 1.9137351727 1.3300022913 2.3281548490 2.0671453096 0.8945570037 2.0478405791 1.8336220339 -3.0213742933 1.8725597621 2.0620707890 -0.2417113924 2.8900022344 1.9691876456 -0.9801887532 2.0448804905 1.9004008557 -0.9127209028 2.0482474252 1.9270514261 -2.9734620193 2.0381600535 1.9539933752 1.1659435181 2.5394920624 2.0666573328 -2.3034367346 2.7473477571 2.1434119325 3.2152747172 2.0466201995 1.9289906738 2.0999903449 1.8707277753 2.0799610735 0.1854666230 2.0347305645 1.8959970616 0.0117190593 2.0439193020 1.9318508088 ginv I,I is 1.9999997997 1.9999998855 0.8357051949 1.9999999300 0.7740528160 2.0000000099 0.8390345917 1.7710619304 1.9999998805 0.8632226287 1.0801268886 2.0000000529 0.6743964019 1.1235359351 1.9999998118 0.7280447008 0.7098486734 2.0000000158 0.5862022802 1.2984199726 1.9999999158 0.7482967125 1.3755898218 2.0000001247 0.8328393428 0.9938315431 1.9999999957 1.0722854134 2.1517753823 2.0000000416 0.6007364123 1.5090413977 2.0000000626 0.8272920364 1.3436376358 1.9999998874 0.8340207348 0.8541625174 1.9999998572 0.8478640230 1.3498862694 2.0000001912 0.6775738685 0.8288829261 1.9999999447 0.7304214228 0.6912209082 2.0000002315 0.8671558821 1.2400780528 2.0000001250 1.0868268425 2.2911063668 2.0000001696 0.8623596674 1.9379867690 1.0325116379 0.8687966596 gmat I,I is 0.5854031729 0.8649396032 1.8045044625 0.6211437270 1.8726291301 0.8460098202 2.7769640776 2.0847308623 0.8007332288 2.7361155377 1.6962517625 1.4284861564 18.0254650554 3.1566336006 2.3748956002 25.9963879054 15.4813786597 4.3636605183 69.9437859335 28.9268835107 0.9413020438 5.0426680568 3.8447001360 0.9554370447 3.8146068367 3.5125662880 0.9339830569 3.1444870471 2.4756607344 2.8767340297 31.0230340503 23.7320653188 0.9302695403 3.6212194206 3.1745526820 0.9105745034 3.6652162213 3.2184135733 0.8738222585 3.8503740231 3.2452139972 3.1847632139 38.7536698916 20.8241290004 3.3467840410 19.3945701229 20.1142474018 0.9076057979 3.7415099667 3.3646882930 0.9251636044 3.2775462494 2.4496788451 0.8665534157 3.9053594673 3.4567719573 5.2980033625 3.7360491620 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000001 1.0000000000 1.0000000000 0.9999999999 0.9999999999 0.9999999999 1.0000000001 0.9999999997 1.0000000000 1.0000000000 1.0000000004 1.0000000000 0.9999999996 1.0000000015 1.0000000002 0.9999999996 1.0000000012 0.9999999989 1.0000000000 0.9999999999 1.0000000002 0.9999999998 1.0000000000 1.0000000001 1.0000000000 0.9999999998 1.0000000003 1.0000000003 0.9999999999 0.9999999991 1.0000000001 1.0000000001 1.0000000003 1.0000000001 0.9999999997 1.0000000002 1.0000000000 1.0000000002 1.0000000004 0.9999999999 0.9999999995 1.0000000009 0.9999999998 0.9999999999 1.0000000023 1.0000000001 1.0000000001 0.9999999999 1.0000000000 1.0000000001 1.0000000002 1.0000000000 1.0000000003 1.0000000001 0.9999999999 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000000 0.0000000000 0.0000000003 0.0000000002 0.0000000003 0.0000000021 -0.0000000005 0.0000000000 -0.0000000027 1.0000000002 -0.0000000005 -0.0000000020 -0.0000000030 0.0000000001 -0.0000000004 0.0000000001 0.0000000002 0.0000000002 0.0000000003 0.0000000001 0.0000000001 0.0000000003 0.0000000000 0.0000000015 0.0000000010 -0.0000000001 0.0000000002 0.0000000000 0.0000000000 -0.0000000002 0.0000000000 0.0000000000 -0.0000000001 0.0000000004 0.0000000000 -0.0000000022 0.0000000018 -0.0000000001 0.0000000011 -0.0000000016 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 -0.0000000003 -0.0000000001 0.0000000000 -0.0000000002 0.0000000000 0.0000000005 -0.0000000003 PES full grad-metric norm 0.00113359298 metric norm of rsel befor normalization 2.30058542 rgeq(I,I) is -0.1140845459 -0.1285325918 0.0202632451 -0.2696051234 -0.0902691945 -0.1247325918 0.1292927127 -0.0475425955 -0.1185586997 -0.0244000197 -0.0186342262 -0.1774759902 0.1802907559 -0.0066603171 -0.0946650677 0.0012806447 -0.0156347085 -0.0722566310 0.0019739040 -0.0857172460 -0.1749765817 -0.0327344083 -0.0240868502 -0.1146913670 -0.0048205383 -0.0037925400 -0.1717664495 -0.0159325157 -0.0123138127 -0.0849619804 -0.0194925966 0.0948425670 -0.1108048650 0.0423307449 -0.0723660670 -0.1068373135 0.0066630067 -0.0781135003 -0.1112002300 -0.0506645007 -0.0030211326 -0.1051715371 0.0306709635 0.0111232867 -0.0955694693 -0.0006294695 -0.0228926836 -0.1233213145 -0.0442664574 0.0140405136 -0.1718865985 0.0052517846 0.0077997446 -0.1245513917 -0.0408593194 -0.1187656008 -0.1130222230 projected rgnorm 0.000140216493 tang is -0.0001812711 -0.0021502557 0.0034293345 -0.0000222509 0.0044997284 0.0001292817 -0.0023556590 -0.0017026130 0.0002799991 -0.0016804650 0.0028362333 0.0000237532 0.0067587761 -0.0058670361 -0.0051057141 -0.0282690077 0.0589242353 0.0025008731 -0.0018651663 -0.1762997452 -0.0021041650 0.0066349171 -0.1478658891 0.0015749605 0.0055168167 -0.1652821496 -0.0010485623 0.0031917284 0.0077043107 0.0015808030 -0.0099045275 -0.1627704868 -0.0003035267 -0.0013564320 0.0178879085 0.0007176195 0.0087265591 0.0186062779 0.0015142642 -0.0086437309 0.0199043292 0.0018580844 -0.0061976111 -0.1653977418 -0.0000720512 -0.0010474329 -0.0125682988 -0.0001861713 0.0019764667 -0.0011015068 -0.0008131845 0.0010269286 0.0234817546 -0.0000274481 -0.0001801395 -0.0022283423 0.0009358014 -0.0024008111 tang*gmat*told is -0.941792154 tcov is -0.0010178339 -0.0030686427 -0.0078267291 -0.0016857238 -0.0094225305 -0.0499305409 0.0394542274 0.2061331508 -0.1019480005 0.0913792519 -0.3584083356 0.1200535267 0.0893881045 0.4175236175 0.1173824889 -0.3670925670 -0.8372236893 0.1668541304 2.7139765417 2.4412431094 0.0493672776 -0.0121804935 0.9430194024 -0.0055870449 -0.2329679869 -0.0114434997 -0.0265435414 -0.2819712568 -0.5385511423 -0.2094442686 0.0546425983 -0.0545321050 -0.0138150171 -0.1173652746 0.0998327898 -0.0207116966 -0.1491344860 0.1166653960 -0.0222189742 -0.0315470874 0.0876089816 0.1471419657 -0.5844778591 2.3233655159 0.0736279596 0.7478774729 1.7156217857 -0.0017764185 -0.1544961721 0.5488952066 -0.0234484760 -0.0704655979 0.6469700580 0.0198529450 0.0604420367 0.6601204750 -0.0530230680 0.2330696345 delta von pred-step 0.0261915475 step-norm of corrector 0.0468612241 dstep is -0.0000100672 0.0000335729 0.0000156548 0.0000315598 0.0000527582 0.0000053734 0.0000450870 -0.0000142220 0.0000105789 -0.0000390785 -0.0000062094 -0.0000837999 -0.0001159866 -0.0001137099 0.0002690154 0.0004198393 -0.0004449321 0.0001243046 -0.0002199436 0.0009477434 0.0000864245 -0.0005155111 0.0079108071 -0.0001137390 -0.0001845873 0.0003385845 -0.0000176067 0.0000872600 0.0013408744 0.0000378351 0.0001295471 0.0002268442 0.0000079410 -0.0000569469 -0.0037815286 0.0000035384 -0.0001642281 -0.0037804861 0.0000277187 0.0002887892 -0.0037041767 -0.0000544586 0.0005680605 0.0088755043 0.0000133063 -0.0000725126 -0.0008798533 -0.0000098314 0.0000139567 -0.0000549545 0.0000429520 -0.0000531290 0.0000012735 0.0000080403 0.0000085444 -0.0000547289 0.0000012048 -0.0000276491 dNewtonStep norm whould be: 1.90180363 +++++++++++++++++++++++++++++++++++++++ Step LA = 22 svd of hessian smallest SVD of hessian is 0.000458371874 Product of SVD of hessian is 2.19091089E-37 vector of singular values of hessian 1.1873383899 1.1197829847 0.8621208991 0.8232703376 0.7605745762 0.6736637735 0.6016707660 0.5402852355 0.5443324015 0.5470674881 0.5083802795 0.5017860344 0.4942063329 0.4690710112 0.4654509901 0.4211719283 0.4134495291 0.4108246921 0.4063485046 0.4000699487 0.3936462773 0.3942939778 0.3838453617 0.3798333392 0.3802788534 0.3758412298 0.3687574820 0.3333446311 0.3591920708 0.3533241340 0.3558272186 0.3541099050 0.3147067737 0.2996424501 0.2839912802 0.2773176315 0.2762251645 0.2657242540 0.2629702285 0.2637451353 0.2362171890 0.1926704609 0.2040238253 0.2075452137 0.2104816807 0.1808051149 0.1378061166 0.1491588012 0.1443901078 0.1013516553 0.0831857305 0.0590516026 0.0522907362 0.0246967162 0.0270201330 0.0137148807 0.0004583719 0.0025591060 0.0045643119 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00838039663 Product of SVD of ginv(i,i) is 1.93257521E-14 vector of singular values 2.6678332991 2.1661802701 1.6502491598 0.7979389888 0.3275532883 6.2090548434 5.5024348226 5.0844339917 4.1194214184 3.8162865661 3.6044551173 3.4319981238 3.1931419985 3.0807685151 2.9958730530 2.7950974271 2.6998947505 2.5994780360 2.2525169409 2.2035014549 1.9359434439 1.7387483091 1.5272996947 1.3763896799 1.1228127002 0.9627590293 0.9221026394 0.8575754461 0.7081052268 0.6825247327 0.6396257104 0.5601153590 0.5125550784 0.4859062780 0.4303130660 0.4169587837 0.4008959364 0.3054437147 0.2946044719 0.2884682595 0.2570581697 0.2393249954 0.2512291954 0.2483806157 0.1940824458 0.1984964001 0.1809314979 0.1648042186 0.1513016825 0.1150513577 0.0968243011 0.0841345691 0.0725873678 0.0506598743 0.0297285306 0.0226031507 0.0083803966 0.0126813575 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 22 ITall = 64+ 2 X is 1.0826504883 1.5044656189 108.7383685258 1.2308421130 121.2556447616 1.0809133368 109.0225597109 -53.1092030187 1.0805224613 113.2619700614 -175.0214101724 1.3547870488 116.3154948756 -114.6501576762 1.4572681471 124.1492347760 180.9961671136 1.5336005586 109.6363466631 76.2578197312 1.2320518720 118.4091652655 51.7075967067 1.0836100689 105.0482276893 -173.0925958744 0.9909063525 118.1529528976 -13.7722162025 1.5293429073 112.8335636600 -56.1476814692 1.0821080482 108.8816855969 -52.5117212297 1.0838874230 110.4025040439 -170.5834301476 1.0785622130 111.9721200005 66.5914090454 1.3438121252 118.4432903352 -131.4686743281 1.4538404503 122.8043028246 184.1712593868 1.0830192576 110.5238239859 120.3174351190 0.9899689534 119.1699469988 10.6265277026 1.0767369927 108.6331191573 0.6683169012 1.0815958446 110.6853138184 told is read 0.0001812711 0.0021502557 -0.0034293345 0.0000222509 -0.0044997284 -0.0001292817 0.0023556590 0.0017026130 -0.0002799991 0.0016804650 -0.0028362333 -0.0000237532 -0.0067587761 0.0058670361 0.0051057141 0.0282690077 -0.0589242353 -0.0025008731 0.0018651663 0.1762997452 0.0021041650 -0.0066349171 0.1478658891 -0.0015749605 -0.0055168167 0.1652821496 0.0010485623 -0.0031917284 -0.0077043107 -0.0015808030 0.0099045275 0.1627704868 0.0003035267 0.0013564320 -0.0178879085 -0.0007176195 -0.0087265591 -0.0186062779 -0.0015142642 0.0086437309 -0.0199043292 -0.0018580844 0.0061976111 0.1653977418 0.0000720512 0.0010474329 0.0125682988 0.0001861713 -0.0019764667 0.0011015068 0.0008131845 -0.0010269286 -0.0234817546 0.0000274481 0.0001801395 0.0022283423 -0.0009358014 0.0024008111 Cartesian Rs * told = 0.290847715 energy= -492.630001 gradient is 0.0000001000 -0.0000010000 -0.0000008000 0.0000005000 -0.0000001000 -0.0000792000 -0.0000853000 -0.0000435000 -0.0000628000 0.0001192000 -0.0004981000 -0.0002893000 -0.0012542000 0.0009558000 0.0000786000 0.0016146000 -0.0002792000 0.0001966000 0.0045116000 0.0025423000 0.0000211000 0.0002339000 0.0000963000 -0.0000680000 -0.0000680000 -0.0000395000 0.0000139000 -0.0003307000 -0.0010096000 -0.0002194000 -0.0016246000 0.0020165000 -0.0000653000 -0.0000796000 0.0004324000 -0.0001273000 0.0000882000 -0.0001551000 0.0001293000 -0.0003311000 0.0000007000 0.0000563000 -0.0001020000 -0.0014067000 0.0000074000 0.0000778000 0.0021422000 0.0001049000 -0.0001063000 0.0000835000 0.0000059000 0.0000479000 0.0000568000 -0.0000505000 0.0001828000 0.0002091000 -0.0005479000 0.0002228000 Diag of Hessian is 0.3777958000 0.3337459000 0.2555659000 0.8134896000 0.6338674000 0.3822302000 0.2582032000 0.2018172000 0.3802908000 0.2727259000 0.1926877000 0.5192399000 0.6730184000 0.1440915000 0.3907238000 0.4961384000 0.0654019000 0.3076857000 0.4915939000 0.3437095000 0.8055805000 0.6690517000 0.1668758000 0.3689100000 0.3256479000 0.2719160000 0.5441487000 0.3261564000 0.0379002000 0.3175361000 0.5230527000 0.3679899000 0.3775807000 0.2641385000 0.2105209000 0.3720947000 0.2665064000 0.2155534000 0.3884162000 0.2676386000 0.2198338000 0.5519270000 0.7248376000 0.1366448000 0.3899324000 0.4409285000 0.0537134000 0.3713934000 0.2986180000 0.2107249000 0.5492273000 0.3184806000 0.0408619000 0.3939740000 0.2930893000 0.2179981000 0.3754005000 0.2954692000 PES Cartesian grad norm 0.00691239034 projected Cart. grad norm 0.00641001635 ( point ) in bohr,radian 2.0459134950 2.8430287944 1.8978425540 2.3259551595 2.1163102377 2.0426307535 1.9028026259 -0.9269304558 2.0418921056 1.9767942949 -3.0546998690 2.5601772095 2.0300883567 -2.0010227394 2.7538384735 2.1668129107 3.1589790496 2.8980858668 1.9135152291 1.3309500347 2.3282412733 2.0666297984 0.9024678108 2.0477268400 1.8334374466 -3.0210357088 1.8725421554 2.0621580490 -0.2403705180 2.8900400696 1.9693171926 -0.9799619090 2.0448884315 1.9003439088 -0.9165024313 2.0482509635 1.9268871980 -2.9772425054 2.0381877722 1.9542821644 1.1622393414 2.5394376037 2.0672253932 -2.2945612303 2.7473610634 2.1433394199 3.2143948638 2.0466103682 1.9290046304 2.0999353904 1.8707707273 2.0799079446 0.1854678965 2.0347386047 1.8960056060 0.0116643304 2.0439205067 1.9318231597 ginv I,I is 1.9999999648 1.9999999364 0.8357083340 2.0000002085 0.7740465622 1.9999999814 0.8390392327 1.7712045250 1.9999999713 0.8631971316 1.0801307121 1.9999999371 0.6743846402 1.1234425181 1.9999999823 0.7281013258 0.7100742007 2.0000001989 0.5860666203 1.2985738397 2.0000000333 0.7481032751 1.3720540942 1.9999999223 0.8327736802 0.9943302764 2.0000002063 1.0723566513 2.1520026437 2.0000001422 0.6006978300 1.5101783338 2.0000000261 0.8272619924 1.3426975298 1.9999999770 0.8339590815 0.8538406441 2.0000001471 0.8479322083 1.3515132827 1.9999999828 0.6776996814 0.8315486793 1.9999997696 0.7304171503 0.6912172863 1.9999999453 0.8671624423 1.2400485849 1.9999998510 1.0867939896 2.2922559872 2.0000000720 0.8623551623 1.9378334906 1.0357329455 0.8687829304 gmat I,I is 0.5854044223 0.8649463324 1.8044929964 0.6211513260 1.8726191457 0.8460879182 2.7771005971 2.0844332815 0.8007267455 2.7360296036 1.6964176224 1.4282509940 18.0180185643 3.1559672737 2.3740460877 25.9757311658 15.4855482324 4.3652947786 69.9733281112 28.9608410430 0.9412896480 5.0385963072 3.8441233039 0.9553155102 3.8130175178 3.5114153702 0.9339937560 3.1444327023 2.4743064444 2.8762501855 30.9945403373 23.7604885018 0.9302700189 3.6202365983 3.1748067670 0.9105480266 3.6658643847 3.2187174768 0.8738203999 3.8504417630 3.2440954348 3.1761666239 38.6851367934 20.8269588594 3.3408507353 19.3366733175 20.1415274310 0.9071099813 3.7396340910 3.3572130519 0.9250120693 3.2778859778 2.4487043699 0.8659459451 3.9033434528 3.4500179568 5.2134083573 3.7370481922 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 1.0000000001 0.9999999999 1.0000000000 1.0000000000 1.0000000002 1.0000000000 1.0000000000 1.0000000001 1.0000000002 0.9999999993 0.9999999999 1.0000000003 1.0000000012 0.9999999988 0.9999999997 0.9999999987 0.9999999980 0.9999999999 0.9999999997 1.0000000000 0.9999999999 1.0000000001 0.9999999998 0.9999999999 1.0000000001 1.0000000002 0.9999999999 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000001 1.0000000000 0.9999999995 1.0000000000 1.0000000000 1.0000000006 1.0000000000 0.9999999999 0.9999999981 0.9999999997 0.9999999998 1.0000000002 0.9999999994 0.9999999999 1.0000000001 0.9999999999 0.9999999999 0.9999999997 0.9999999997 1.0000000000 0.9999999999 1.0000000002 0.9999999999 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000005 0.0000000002 0.0000000001 -0.0000000004 -0.0000000002 -0.0000000002 -0.0000000015 0.0000000001 0.0000000001 0.0000000020 0.9999999988 0.0000000004 0.0000000026 0.0000000019 0.0000000000 0.0000000002 -0.0000000004 -0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 -0.0000000001 -0.0000000002 -0.0000000001 -0.0000000011 -0.0000000009 0.0000000001 -0.0000000003 0.0000000000 0.0000000000 0.0000000001 0.0000000000 0.0000000000 0.0000000002 -0.0000000002 0.0000000003 0.0000000012 -0.0000000011 0.0000000002 -0.0000000004 0.0000000020 0.0000000001 0.0000000000 -0.0000000001 0.0000000000 0.0000000002 0.0000000002 0.0000000000 0.0000000001 0.0000000002 -0.0000000005 0.0000000004 PES full grad-metric norm 0.00112484363 metric norm of rsel befor normalization 2.30000448 rgeq(I,I) is -0.1140929689 -0.1285204532 0.0202587420 -0.2695843005 -0.0902493167 -0.1247313371 0.1293085942 -0.0475430924 -0.1185557409 -0.0243977154 -0.0186303942 -0.1775431244 0.1802725755 -0.0066510704 -0.0945950425 0.0011647586 -0.0156569604 -0.0724362105 0.0019550004 -0.0858957474 -0.1749544570 -0.0331967181 -0.0238858956 -0.1147424418 -0.0048103348 -0.0037790180 -0.1717920639 -0.0157881054 -0.0122126109 -0.0849577008 -0.0194787526 0.0949209879 -0.1108086014 0.0424594223 -0.0723926939 -0.1068420593 0.0065009000 -0.0780801895 -0.1111780227 -0.0506364272 -0.0030056284 -0.1051953256 0.0310896950 0.0110286042 -0.0955580403 -0.0007325304 -0.0228773894 -0.1233284730 -0.0442619461 0.0140805814 -0.1718757377 0.0053363856 0.0078533931 -0.1245468202 -0.0408656275 -0.1187091404 -0.1130219585 projected rgnorm 1.41179555E-05 tang is -0.0001860098 -0.0021848909 0.0034889261 0.0000195365 0.0045598914 0.0001371484 -0.0023955338 -0.0016918214 0.0002835116 -0.0017034303 0.0029241535 -0.0000330132 0.0069181019 -0.0061711318 -0.0050396501 -0.0286645307 0.0594931867 0.0025630304 -0.0019562886 -0.1794443147 -0.0020699885 0.0063680651 -0.1450171815 0.0015364217 0.0055535896 -0.1685813894 -0.0010736622 0.0034223864 0.0085002461 0.0014918152 -0.0101069544 -0.1660473459 -0.0002919080 -0.0013556001 0.0157567911 0.0007170854 0.0087885314 0.0163562637 0.0015716604 -0.0087284978 0.0177600950 0.0017516409 -0.0059866525 -0.1624152030 -0.0000891827 -0.0010617074 -0.0132172580 -0.0001872867 0.0019991815 -0.0010799029 -0.0008178911 0.0009111840 0.0243996539 -0.0000238012 -0.0001596782 -0.0022349851 0.0009384978 -0.0024723868 tang*gmat*told is -0.99884753 tcov is -0.0010354489 -0.0031244227 -0.0079578299 -0.0017347627 -0.0095707547 -0.0536222191 0.0449255004 0.2047512081 -0.1001246522 0.0858948397 -0.3658147650 0.1058858186 0.0208742169 0.4387122189 0.1201274692 -0.2725626341 -0.8532296593 0.1732352458 2.8216275045 2.4743526361 0.0487515600 -0.0035022664 0.9230588266 -0.0095789615 -0.2319781989 -0.0151739998 -0.0271554568 -0.2858093577 -0.5542018050 -0.2101081108 0.0137069161 -0.0063756955 -0.0149412321 -0.1185822029 0.1146868375 -0.0237643983 -0.1459157793 0.1180333251 -0.0184103809 -0.0346360765 0.0910810085 0.1464361814 -0.5608358434 2.2263493843 0.0741304191 0.7285605678 1.7719087019 0.0018186658 -0.1566351995 0.5411404480 -0.0226045888 -0.0660460562 0.6362499286 0.0183813233 0.0651258482 0.6575044907 -0.0721113256 0.2412769894 Convergence (no ERROR) - go to next Pred, LA= 22 Energy at pes(x*) = -4.92630001E+02 ch2 1.08265049 cc3 1.50446562 cch3 108.738369 oc4 1.23084211 occ4 121.255645 hc5 1.08091334 hcc5 109.02256 dih5 -53.109203 hc6 1.08052246 hcc6 113.26197 dih6 -175.02141 nc7 1.35478705 ncc7 116.315495 dih7 -114.650158 cn8 1.45726815 cnc8 124.149235 dih8 180.996167 cc9 1.53360056 ccn9 109.636347 dih9 76.2578197 oc10 1.23205187 occ10 118.409165 dih10 51.7075967 hc11 1.08361007 hcn11 105.048228 dih11 -173.092596 hn12 0.990906353 hnc12 118.152953 dih12 -13.7722162 cc13 1.52934291 ccn13 112.833564 dih13 -56.1476815 hc14 1.08210805 hcc14 108.881686 dih14 -52.5117212 hc15 1.08388742 hcc15 110.402504 dih15 -170.58343 hc16 1.07856221 hcc16 111.97212 dih16 66.591409 nc17 1.34381213 ncc17 118.44329 dih17 -131.468674 cn18 1.45384045 cnc18 122.804303 dih18 184.171259 hc19 1.08301926 hcn19 110.523824 dih19 120.317435 hn20 0.989968953 hnc20 119.169947 dih20 10.6265277 hc21 1.07673699 hcn21 108.633119 dih21 0.668316901 hc22 1.08159584 hcn22 110.685314 new step of NewtonTrajectory: Predictor energy before predictor -492.630001 in a.u. absolute in kcal to global Min: 4.4957928 guess point of predictor ch2 1.0826304698 cc3 1.5044270724 cch3 108.7396477376 oc4 1.2315373997 occ4 121.1625715822 hc5 1.0809324347 hcc5 109.0074601712 dih5 -53.0665348985 hc6 1.0805329249 hcc6 113.2768166671 dih6 -174.9713960992 nc7 1.3539928665 ncc7 116.3796720224 dih7 -114.8058879596 cn8 1.4586545554 cnc8 124.4758572978 dih8 180.2547035519 cc9 1.5329693729 ccn9 110.1109238281 dih9 76.6683801756 oc10 1.2322516501 occ10 118.4406625606 dih10 60.0088079488 hc11 1.0830529970 hcn11 105.0806750240 dih11 -172.3909762622 hn12 0.9910031101 hnc12 118.0992513496 dih12 -12.5775186284 cc13 1.5299172239 ccn13 112.8697383375 dih13 -55.2931807314 hc14 1.0822190759 hcc14 108.9748026698 dih14 -53.0669250035 hc15 1.0837825293 hcc15 110.2712628272 dih15 -171.2088377796 hc16 1.0785561222 hcc16 111.9646436992 dih16 66.2160588526 nc17 1.3435689154 ncc17 118.3319595712 dih17 -123.0201569175 cn18 1.4536502244 cnc18 122.8014903082 dih18 183.8080704647 hc19 1.0829877612 hcn19 110.5283546247 dih19 120.3533830745 hn20 0.9908161746 hnc20 119.0872637781 dih20 9.5377570664 hc21 1.0767986528 hcn21 108.6678384110 dih21 0.7002813840 hc22 1.0817756603 hcn22 110.6890600694 Node 23 ITall 67 30 23 0.000100000012 67 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 23 svd of hessian smallest SVD of hessian is 0.000410257481 Product of SVD of hessian is 4.64921004E-37 vector of singular values of hessian 1.2010126123 1.1221709132 0.8691276940 0.8207918499 0.7581709161 0.6763347251 0.6018729826 0.5492284885 0.5424493522 0.5437294579 0.5135142783 0.5016540328 0.4944893581 0.4703437711 0.4655289948 0.4196527551 0.4131469620 0.4064897256 0.4107848591 0.4001700026 0.3936688097 0.3941165220 0.3835351910 0.3799528222 0.3802386473 0.3754704737 0.3689951770 0.3334229813 0.3597296847 0.3533655688 0.3538832163 0.3557344604 0.3054537503 0.2984013480 0.2881953427 0.2759905761 0.2768604138 0.2633528702 0.2644825895 0.2666718812 0.2363262942 0.2045347153 0.2085771440 0.2105077262 0.1932812409 0.1808082210 0.1378900486 0.1493250481 0.1440300501 0.1022316370 0.0830628721 0.0608038016 0.0524745860 0.0278679081 0.0250966298 0.0136025764 0.0004102575 0.0054314067 0.0048427061 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00862283024 Product of SVD of ginv(i,i) is 2.60521097E-14 vector of singular values 2.6666645921 2.1662940965 1.6512370748 0.7973299899 0.3273622893 6.2490918025 5.4501365410 5.1455501102 4.1129224045 3.8171438889 3.6054969363 3.4361019428 3.1923926094 2.9953532597 3.0831217567 2.8050528625 2.6902940649 2.6101516907 2.2553778185 2.2137643167 1.9327653463 1.7383217276 1.5344415214 1.3708020335 1.1225053613 0.9555256327 0.9205289142 0.8681465021 0.7060216608 0.6835625461 0.6426793501 0.5613751670 0.5126544136 0.4875112956 0.4305479568 0.4162115490 0.4003743331 0.3049709599 0.2950260016 0.2886752404 0.2572003554 0.2514355929 0.2399671503 0.2483831628 0.2032431068 0.1968329844 0.1624004469 0.1786026140 0.1831230004 0.1160800289 0.0982808191 0.0842927041 0.0744242371 0.0511443325 0.0300819719 0.0228302984 0.0086228302 0.0121398560 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 23 ITall = 67+ 0 X is 1.0826304698 1.5044270724 108.7396477376 1.2315373997 121.1625715822 1.0809324347 109.0074601712 -53.0665348985 1.0805329249 113.2768166671 -174.9713960992 1.3539928665 116.3796720224 -114.8058879596 1.4586545554 124.4758572978 180.2547035519 1.5329693729 110.1109238281 76.6683801756 1.2322516501 118.4406625606 60.0088079488 1.0830529970 105.0806750240 -172.3909762622 0.9910031101 118.0992513496 -12.5775186284 1.5299172239 112.8697383375 -55.2931807314 1.0822190759 108.9748026698 -53.0669250035 1.0837825293 110.2712628272 -171.2088377796 1.0785561222 111.9646436992 66.2160588526 1.3435689154 118.3319595712 -123.0201569175 1.4536502244 122.8014903082 183.8080704647 1.0829877612 110.5283546247 120.3533830745 0.9908161746 119.0872637781 9.5377570664 1.0767986528 108.6678384110 0.7002813840 1.0817756603 110.6890600694 IFLAG is 0 told is read 0.0001860098 0.0021848909 -0.0034889261 -0.0000195365 -0.0045598914 -0.0001371484 0.0023955338 0.0016918214 -0.0002835116 0.0017034303 -0.0029241535 0.0000330132 -0.0069181019 0.0061711318 0.0050396501 0.0286645307 -0.0594931867 -0.0025630304 0.0019562886 0.1794443147 0.0020699885 -0.0063680651 0.1450171815 -0.0015364217 -0.0055535896 0.1685813894 0.0010736622 -0.0034223864 -0.0085002461 -0.0014918152 0.0101069544 0.1660473459 0.0002919080 0.0013556001 -0.0157567911 -0.0007170854 -0.0087885314 -0.0163562637 -0.0015716604 0.0087284978 -0.0177600950 -0.0017516409 0.0059866525 0.1624152030 0.0000891827 0.0010617074 0.0132172580 0.0001872867 -0.0019991815 0.0010799029 0.0008178911 -0.0009111840 -0.0243996539 0.0000238012 0.0001596782 0.0022349851 -0.0009384978 0.0024723868 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = 0.296460935 energy= -492.630107 gradient is 0.0000172000 -0.0000995000 0.0000012000 0.0005783000 -0.0003109000 -0.0000765000 -0.0001139000 -0.0000516000 -0.0000847000 -0.0000021000 -0.0004111000 -0.0007494000 -0.0011407000 0.0007903000 0.0003792000 0.0019855000 -0.0001106000 -0.0003357000 0.0088950000 -0.0019925000 -0.0002441000 0.0007740000 0.0022954000 0.0003551000 0.0001884000 0.0006251000 -0.0000387000 -0.0011862000 -0.0011159000 -0.0003024000 0.0008362000 0.0058205000 -0.0000413000 -0.0002913000 -0.0001406000 -0.0000447000 0.0003637000 0.0002564000 0.0002944000 -0.0014732000 0.0014755000 0.0003816000 -0.0027660000 -0.0039492000 0.0000808000 -0.0004032000 0.0024128000 0.0000640000 -0.0000291000 0.0001175000 0.0010419000 -0.0004130000 -0.0010022000 -0.0000274000 0.0003027000 0.0001626000 -0.0004372000 0.0002335000 Diag of Hessian is 0.3778909000 0.3338580000 0.2556279000 0.8098176000 0.6358692000 0.3821710000 0.2583475000 0.2019108000 0.3802483000 0.2727913000 0.1926237000 0.5215549000 0.6740764000 0.1459648000 0.3878798000 0.4974199000 0.0659035000 0.3094165000 0.4618824000 0.3732590000 0.8057023000 0.6614166000 0.1643609000 0.3704527000 0.3283535000 0.2727987000 0.5437295000 0.3266551000 0.0377966000 0.3165283000 0.5192242000 0.3895559000 0.3772777000 0.2638827000 0.2104190000 0.3727090000 0.2670009000 0.2147542000 0.3880675000 0.2680868000 0.2213032000 0.5523639000 0.7371346000 0.1343575000 0.3900935000 0.4401811000 0.0536443000 0.3714698000 0.2984536000 0.2105378000 0.5466488000 0.3212828000 0.0417254000 0.3937795000 0.2931236000 0.2179449000 0.3749866000 0.2955199000 PES Cartesian grad norm 0.0130766339 projected Cart. grad norm 0.0127959058 ( point ) in bohr,radian 2.0458756655 2.8429559520 1.8978648805 2.3272690613 2.1146858043 2.0426668433 1.9025390892 -0.9261857566 2.0419118790 1.9770534170 -3.0538269587 2.5586764220 2.0312084592 -2.0037407456 2.7564584062 2.1725135491 3.1460380692 2.8968930983 1.9217981632 1.3381156662 2.3286187993 2.0671795299 1.0473512789 2.0466741264 1.8340037594 -3.0087901365 1.8727250008 2.0612207802 -0.2195191118 2.8911253710 1.9699485599 -0.9650480577 2.0450982435 1.9019691083 -0.9261925652 2.0480527431 1.9245966067 -2.9881579278 2.0381762622 1.9541516784 1.1556882447 2.5389780037 2.0652823049 -2.1471067845 2.7470015885 2.1432903322 3.2080560213 2.0465508486 1.9290837050 2.1005628006 1.8723717438 2.0784648501 0.1664652641 2.0348551254 1.8966115713 0.0122222158 2.0442603092 1.9318885441 ginv I,I is 2.0000001139 1.9999998761 0.8357508752 1.9999999187 0.7731372585 1.9999998618 0.8389501799 1.7669015986 1.9999999862 0.8632847839 1.0784471292 1.9999997743 0.6751058388 1.1240309690 2.0000000681 0.7292354935 0.7138434573 2.0000000680 0.5876672805 1.3148792533 2.0000000998 0.7483583565 1.3388801849 2.0000000617 0.8329170407 1.0016993215 1.9999999553 1.0723544733 2.1551329400 1.9999999252 0.6000337234 1.5293268586 2.0000000308 0.8274517510 1.3421469568 2.0000000252 0.8331133801 0.8518123132 1.9999998134 0.8476698975 1.3531730598 1.9999998423 0.6776201252 0.8731304053 2.0000002729 0.7306354532 0.6908917479 2.0000000074 0.8673060126 1.2400353614 1.9999998096 1.0852607450 2.2842169276 2.0000000503 0.8625830705 1.9391341377 1.1075005242 0.8689546065 gmat I,I is 0.5853872777 0.8647698571 1.8044151585 0.6209666002 1.8755912513 0.8469650698 2.7787305980 2.0811556445 0.8006568812 2.7360679614 1.6932903759 1.4265280743 17.9925976709 3.1458014953 2.3609105518 25.8141747049 15.3932617510 4.3882902891 69.6151612472 29.4554076749 0.9414595800 4.9597744697 3.7848273193 0.9535926410 3.7940103392 3.4773101278 0.9346038989 3.1431576677 2.4576188010 2.8642900163 30.7336970735 24.4551570217 0.9307196558 3.6179328362 3.1703457432 0.9107201947 3.6548899505 3.2336997691 0.8756011156 3.8563933386 3.2405266926 3.0419591902 38.0691732756 21.2379127890 3.2675365570 18.4478136283 20.3663242064 0.8980789517 3.7141564323 3.2350062498 0.9216298134 3.2877742609 2.4396020807 0.8555064496 3.8651603232 3.3411347359 3.8509997807 3.7607504020 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.9999999999 0.9999999999 1.0000000003 0.9999999998 1.0000000000 1.0000000001 1.0000000001 0.9999999999 0.9999999988 0.9999999997 1.0000000003 0.9999999996 1.0000000008 1.0000000000 1.0000000006 0.9999999993 0.9999999999 1.0000000004 0.9999999999 0.9999999999 0.9999999999 1.0000000000 0.9999999997 0.9999999997 1.0000000000 1.0000000000 1.0000000001 0.9999999995 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000002 0.9999999999 1.0000000000 1.0000000002 1.0000000004 0.9999999999 1.0000000009 1.0000000001 0.9999999999 1.0000000009 0.9999999985 1.0000000001 1.0000000000 1.0000000003 0.9999999999 1.0000000000 1.0000000001 0.9999999998 0.9999999999 1.0000000000 1.0000000002 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000002 -0.0000000001 0.0000000001 0.0000000001 0.0000000002 -0.0000000001 0.0000000000 0.0000000000 -0.0000000003 -0.0000000003 1.0000000008 -0.0000000002 -0.0000000023 -0.0000000001 0.0000000000 -0.0000000003 -0.0000000002 0.0000000001 0.0000000000 0.0000000002 -0.0000000001 0.0000000001 0.0000000001 0.0000000002 0.0000000007 -0.0000000009 0.0000000001 0.0000000000 -0.0000000002 0.0000000001 0.0000000000 0.0000000002 -0.0000000001 0.0000000002 0.0000000000 -0.0000000001 -0.0000000001 0.0000000012 -0.0000000001 0.0000000002 -0.0000000003 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 0.0000000002 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 0.0000000001 PES full grad-metric norm 0.00407552728 metric norm of rsel befor normalization 2.29016759 rgeq(I,I) is -0.1141078868 -0.1285339060 0.0203294705 -0.2684464716 -0.0898761492 -0.1247573751 0.1290252746 -0.0475322065 -0.1184741143 -0.0240900892 -0.0184663127 -0.1787542271 0.1796025650 -0.0066023738 -0.0939161480 -0.0011845878 -0.0154520751 -0.0762310885 0.0014194567 -0.0909443366 -0.1746113155 -0.0407623952 -0.0206803374 -0.1154904807 -0.0042943620 -0.0032858216 -0.1716834541 -0.0134721682 -0.0105026802 -0.0847550520 -0.0196446156 0.0995216576 -0.1105222791 0.0428838325 -0.0732936335 -0.1072111329 0.0059347416 -0.0776808192 -0.1110365771 -0.0515057112 -0.0030426036 -0.1055048535 0.0372791602 0.0094402937 -0.0955170405 -0.0002385404 -0.0228272840 -0.1233028505 -0.0442486233 0.0134419028 -0.1710886765 0.0044379410 0.0072610911 -0.1245456795 -0.0406569857 -0.1169857649 -0.1150446106 rgrad is -0.0003900197 0.0001695464 0.0013018243 -0.0003755353 0.0000326067 0.0000815773 -0.0000668733 -0.0000683179 -0.0003035039 0.0000665652 -0.0006157710 0.0006169785 0.0005393458 -0.0011319687 0.0007423984 0.0011644639 -0.0005981271 0.0005860476 0.0000205684 -0.0005897365 -0.0002920084 0.0025432438 0.0001213622 0.0007942803 0.0012090463 0.0005616946 -0.0008290608 -0.0011504930 0.0020181572 -0.0008260353 0.0007484980 0.0005586813 -0.0005413523 -0.0001789521 -0.0000620726 0.0000302995 0.0007205853 -0.0005102629 -0.0001740966 0.0002448180 0.0004622838 0.0002288662 -0.0003129447 -0.0000940863 -0.0002523431 0.0005898373 -0.0001574975 0.0000710530 0.0011313673 0.0008988869 -0.0001784424 0.0010515614 -0.0001959883 0.0002508652 0.0006564135 0.0003569776 -0.0001928224 projected rgnorm 0.00547449106 tang is -0.0002032134 -0.0021327111 0.0037581406 0.0003612427 0.0039572249 0.0002329246 -0.0027914719 -0.0010722721 0.0002663946 -0.0015877886 0.0040579675 -0.0004446259 0.0074975042 -0.0079944767 -0.0038986053 -0.0280953698 0.0663120153 0.0029831210 -0.0047021899 -0.1860343944 -0.0016963071 0.0032937422 -0.1300161650 0.0012733922 0.0047998909 -0.1780860586 -0.0011953780 0.0047668079 0.0156939914 0.0006059144 -0.0094610135 -0.1760051084 -0.0001774841 -0.0013512873 0.0029058824 0.0007518276 0.0081702160 0.0030328604 0.0020365309 -0.0088052268 0.0044850573 0.0006179699 -0.0038989542 -0.1430648452 -0.0003562357 -0.0005210212 -0.0231136931 -0.0002838672 0.0025076058 -0.0009586249 -0.0006866000 -0.0002184114 0.0301768476 0.0000155378 0.0000047691 -0.0025776193 0.0009844109 -0.0034253542 tang*gmat*told is -0.977707794 tcov is -0.0010983910 -0.0030623905 -0.0081115152 -0.0017630209 -0.0088055544 -0.0811374186 0.0916391674 0.2156570926 -0.0871837668 0.0484648269 -0.4086922647 0.0259705345 -0.3560386975 0.5362426645 0.1321860643 0.2151719113 -1.0378870247 0.2300072982 3.5118785743 2.5665197533 0.0483311963 0.0336718835 0.7977727113 -0.0305674999 -0.2214205467 -0.0429611883 -0.0287163508 -0.2880566202 -0.6096960102 -0.2196339318 -0.2679847488 0.2727875022 -0.0207741087 -0.1291144837 0.1995463421 -0.0439421483 -0.1227112466 0.1207320124 0.0035342448 -0.0609630328 0.1035749462 0.1305710236 -0.2400801464 1.6383521126 0.0942727892 0.5264458504 2.1321669623 0.0225304853 -0.1754896184 0.4717970685 -0.0255075603 -0.0287190511 0.5731611320 0.0214336526 0.0779478914 0.6647894377 -0.1499796338 0.3113216648 delta von pred-step 0.338981341 step-norm of corrector 0.55412234 dstep is 0.0001592400 0.0014857906 -0.0024123253 -0.0013352766 -0.0009077386 -0.0001627406 0.0021261525 0.0000562664 -0.0001764241 0.0007423817 -0.0033381594 0.0014538490 -0.0058731631 0.0069097627 0.0010389086 0.0134500958 -0.0339890699 -0.0009775213 -0.0065710337 0.1151647670 0.0009129959 -0.0042120756 -0.0255845535 -0.0003429391 -0.0040371265 0.1035924388 0.0005773173 -0.0009159043 -0.0243239213 -0.0020266619 0.0059886057 0.1004089161 0.0000226657 -0.0004698824 -0.0031525481 -0.0003763065 -0.0037020548 -0.0028936636 -0.0011531367 0.0062954267 -0.0074901328 -0.0005524933 0.0054563025 -0.0131249050 0.0006083290 0.0008875293 0.0130432287 0.0001861611 -0.0015410055 -0.0003150784 -0.0009687225 0.0005790692 -0.0028826929 -0.0000111128 -0.0007663276 0.0010628203 -0.0005877203 0.0019213623 dNewtonStep norm whould be: 1.69787535 +++++++++++++++++++++++++++++++++++++++ Step LA = 23 svd of hessian smallest SVD of hessian is 0.000449906778 Product of SVD of hessian is 4.13935632E-37 vector of singular values of hessian 1.1795797735 1.1404847700 0.8542358114 0.8268824209 0.7517108007 0.6902413800 0.6000345394 0.5490061897 0.5411446088 0.5442717499 0.5107836361 0.5035555349 0.4942104152 0.4697452149 0.4655465392 0.4220569915 0.4133424904 0.4062912977 0.4112778024 0.3993921681 0.3934997647 0.3942428380 0.3841135620 0.3798480720 0.3801550742 0.3760874544 0.3685742868 0.3321390794 0.3601394061 0.3531150996 0.3533574561 0.3558945364 0.3073430410 0.2990999318 0.2852901108 0.2380913840 0.2765870073 0.2773971399 0.2631450523 0.2639611554 0.2656324200 0.1914073793 0.2039686511 0.2080330990 0.2091382036 0.1808514375 0.1376735638 0.1484796534 0.1441907342 0.1007073587 0.0830508187 0.0612099030 0.0529288365 0.0252523464 0.0275891686 0.0125521063 0.0004499068 0.0049454556 0.0035692953 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00855964824 Product of SVD of ginv(i,i) is 1.71842089E-14 vector of singular values 2.6651263641 2.1660406231 1.6528732623 0.7964501795 0.3271522100 6.4218422571 5.3679914671 5.1453047343 4.1056002191 3.8161366539 3.6121016499 3.4339572756 3.1925326066 3.0843957311 2.9843932429 2.8045246625 2.6922304774 2.6144017032 2.2680423384 2.2033135459 1.9312171279 1.7332931340 1.5297178711 1.3779533375 1.1227926702 0.9526053350 0.9199203996 0.8613166913 0.7055933664 0.6807191141 0.6445445770 0.5606244364 0.5098846717 0.4871508048 0.4295552105 0.4154147970 0.4000359729 0.3068719685 0.2959241133 0.2847562484 0.2573905457 0.2519194931 0.2403466398 0.2499691170 0.2024527560 0.1962872012 0.1791434095 0.1633759481 0.1366837531 0.1181509380 0.0973955246 0.0833722908 0.0714833021 0.0496337646 0.0300780975 0.0213480417 0.0085596482 0.0125462436 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 23 ITall = 67+ 1 X is 1.0827147359 1.5052133187 108.6014316796 1.2308308020 121.1105619910 1.0808463161 109.1292797354 -53.0633110708 1.0804395653 113.3193520069 -175.1626585425 1.3547622100 116.0431645618 -114.4099877211 1.4592043220 125.2464910221 178.3072732967 1.5324520910 109.7344313311 83.2668352741 1.2327347866 118.1993284068 58.5429210133 1.0828715215 104.8493647164 -166.4555667306 0.9913086132 118.0467738970 -13.9711766600 1.5288447609 113.2128601689 -49.5401736127 1.0822310701 108.9478803905 -53.2475527015 1.0835833965 110.0591507144 -171.3746324886 1.0779459087 112.3253450790 65.7869058539 1.3432765486 118.6445826750 -123.7721585810 1.4539721381 122.8523419885 184.5553924183 1.0830862734 110.4400615119 120.3353304145 0.9903035489 119.1204419993 9.3725909319 1.0767927722 108.6239310711 0.7611765041 1.0814646522 110.7991460187 told is read 0.0002032134 0.0021327111 -0.0037581406 -0.0003612427 -0.0039572249 -0.0002329246 0.0027914719 0.0010722721 -0.0002663946 0.0015877886 -0.0040579675 0.0004446259 -0.0074975042 0.0079944767 0.0038986053 0.0280953698 -0.0663120153 -0.0029831210 0.0047021899 0.1860343944 0.0016963071 -0.0032937422 0.1300161650 -0.0012733922 -0.0047998909 0.1780860586 0.0011953780 -0.0047668079 -0.0156939914 -0.0006059144 0.0094610135 0.1760051084 0.0001774841 0.0013512873 -0.0029058824 -0.0007518276 -0.0081702160 -0.0030328604 -0.0020365309 0.0088052268 -0.0044850573 -0.0006179699 0.0038989542 0.1430648452 0.0003562357 0.0005210212 0.0231136931 0.0002838672 -0.0025076058 0.0009586249 0.0006866000 0.0002184114 -0.0301768476 -0.0000155378 -0.0000047691 0.0025776193 -0.0009844109 0.0034253542 Cartesian Rs * told = 0.311561182 energy= -492.629501 gradient is 0.0000146000 -0.0000065000 -0.0000014000 0.0000690000 0.0001195000 -0.0001189000 -0.0001148000 -0.0000758000 -0.0001022000 0.0001732000 -0.0006998000 -0.0003987000 -0.0015873000 0.0011603000 -0.0000359000 0.0014599000 -0.0006208000 0.0002808000 0.0065204000 0.0034374000 0.0000123000 0.0003970000 0.0001394000 -0.0001272000 -0.0002071000 -0.0000751000 0.0000330000 -0.0005066000 -0.0015244000 -0.0003126000 -0.0024205000 0.0028129000 -0.0000644000 -0.0001514000 0.0005925000 -0.0001831000 0.0001245000 -0.0001795000 0.0001622000 -0.0005407000 0.0000603000 0.0000691000 0.0003485000 -0.0019471000 0.0001292000 -0.0002160000 0.0030865000 0.0001515000 -0.0001501000 0.0000094000 0.0000236000 0.0000504000 -0.0000008000 -0.0000295000 0.0002041000 0.0003588000 -0.0006205000 0.0004202000 Diag of Hessian is 0.3776930000 0.3328588000 0.2556176000 0.8124986000 0.6365278000 0.3823188000 0.2581967000 0.2016378000 0.3804774000 0.2727760000 0.1925641000 0.5197614000 0.6793837000 0.1438820000 0.3881778000 0.5171295000 0.0638014000 0.3078647000 0.4569822000 0.3600172000 0.8035687000 0.6652157000 0.1667764000 0.3702901000 0.3286931000 0.2758572000 0.5428323000 0.3286796000 0.0387442000 0.3178828000 0.5309815000 0.3709186000 0.3773002000 0.2641841000 0.2100816000 0.3730230000 0.2679051000 0.2143364000 0.3897252000 0.2688414000 0.2185031000 0.5535659000 0.7185134000 0.1327946000 0.3894125000 0.4398492000 0.0536118000 0.3713189000 0.2988962000 0.2109773000 0.5480821000 0.3188317000 0.0410709000 0.3938179000 0.2931707000 0.2180740000 0.3756850000 0.2948871000 PES Cartesian grad norm 0.00965910465 projected Cart. grad norm 0.00898845639 ( point ) in bohr,radian 2.0460349054 2.8444417426 1.8954525552 2.3259337848 2.1137780657 2.0425041027 1.9046652417 -0.9261294902 2.0417354549 1.9777957987 -3.0571651181 2.5601302710 2.0253352960 -1.9968309829 2.7574973148 2.1859636449 3.1120489993 2.8959155769 1.9152271295 1.4532804332 2.3295317953 2.0629674543 1.0217667254 2.0463311873 1.8299666329 -2.9051976977 1.8733023181 2.0603048759 -0.2438430331 2.8890987090 1.9759371655 -0.8646391416 2.0451209092 1.9014992259 -0.9293451133 2.0476764365 1.9208945519 -2.9910515913 2.0370231255 1.9604471051 1.1481981119 2.5384255104 2.0707386073 -2.1602316895 2.7476099174 2.1441778615 3.2210992500 2.0467370097 1.9275426995 2.1002477222 1.8714030213 2.0790439193 0.1635825712 2.0348440127 1.8958452437 0.0132850362 2.0436725889 1.9338099064 ginv I,I is 1.9999998076 2.0000000157 0.8345663656 2.0000002019 0.7730762482 2.0000000522 0.8394102200 1.7685647129 1.9999999555 0.8632846675 1.0786215909 1.9999999238 0.6729201029 1.1189810728 1.9999997594 0.7316653161 0.7243296202 2.0000001706 0.5860792617 1.2847300072 2.0000000777 0.7471231718 1.3317501720 1.9999998329 0.8314770505 1.0237463331 1.9999999719 1.0711470082 2.1347801586 1.9999999200 0.6015864745 1.6084425967 1.9999998589 0.8277025269 1.3484413570 2.0000000414 0.8325531368 0.8511557339 2.0000001664 0.8506934363 1.3723970937 1.9999998772 0.6792925313 0.8719329088 2.0000000751 0.7308662925 0.6931387763 1.9999999085 0.8665494736 1.2402596195 1.9999999878 1.0863499798 2.3011482334 1.9999999168 0.8621864772 1.9399510270 1.0234205285 0.8701189609 gmat I,I is 0.5850671225 0.8646772899 1.8075147709 0.6207673114 1.8761216440 0.8455042547 2.7776550732 2.0932113252 0.8013137036 2.7359828200 1.7055744061 1.4352299617 17.9891196152 3.1605847669 2.3577537957 25.0504619745 15.7492104814 4.5053809875 70.5428075375 29.2139077211 0.9412531057 5.0329603899 3.8523320269 0.9581720364 3.8036438867 3.5192969362 0.9336658528 3.1538544346 2.4783466491 2.8763082904 30.7079070267 24.2892848673 0.9333955236 3.6203688578 3.1721772610 0.9102707265 3.6590556553 3.2628721372 0.8759276870 3.8429642937 3.2173464186 3.2512604045 38.2034622298 21.4342720417 3.6037513888 18.7602235227 20.3631183484 0.9037341504 3.7609438954 3.3631973794 0.9226724668 3.2913718681 2.4638099714 0.8606698964 3.9038674729 3.4629226974 5.9544459539 3.9150124800 ginv*gmat I,I is 0.9999999999 1.0000000000 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000003 1.0000000001 0.9999999997 1.0000000000 1.0000000002 1.0000000004 1.0000000004 1.0000000000 0.9999999998 1.0000000003 1.0000000003 0.9999999981 1.0000000015 0.9999999999 0.9999999997 0.9999999999 1.0000000000 1.0000000001 1.0000000000 1.0000000001 1.0000000001 0.9999999998 1.0000000003 1.0000000012 1.0000000002 1.0000000000 0.9999999998 1.0000000003 1.0000000000 0.9999999999 0.9999999997 1.0000000000 1.0000000002 1.0000000001 0.9999999999 1.0000000010 0.9999999997 0.9999999998 0.9999999998 1.0000000002 1.0000000000 1.0000000001 1.0000000000 0.9999999999 0.9999999998 0.9999999999 1.0000000001 0.9999999997 0.9999999997 0.9999999996 0.9999999997 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000002 -0.0000000001 0.0000000001 0.0000000001 -0.0000000001 -0.0000000003 -0.0000000009 0.0000000004 0.0000000000 0.0000000010 1.0000000003 0.0000000004 0.0000000014 0.0000000017 -0.0000000001 0.0000000003 -0.0000000002 0.0000000000 -0.0000000003 -0.0000000002 -0.0000000001 -0.0000000001 0.0000000000 0.0000000002 -0.0000000004 -0.0000000002 0.0000000001 0.0000000001 0.0000000001 -0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 0.0000000001 -0.0000000001 0.0000000002 0.0000000015 -0.0000000004 0.0000000001 -0.0000000006 0.0000000014 0.0000000000 0.0000000001 0.0000000000 -0.0000000001 0.0000000001 0.0000000001 0.0000000001 0.0000000000 0.0000000002 -0.0000000003 0.0000000003 PES full grad-metric norm 0.00161935327 metric norm of rsel befor normalization 2.29741926 rgeq(I,I) is -0.1131947680 -0.1281545533 0.0206290680 -0.2668083521 -0.0926062337 -0.1246515529 0.1286921608 -0.0472931159 -0.1186197316 -0.0242999894 -0.0189065298 -0.1775161833 0.1834530190 -0.0080944983 -0.0923935995 -0.0069308909 -0.0176340318 -0.0766419736 0.0016643782 -0.0891778601 -0.1740330938 -0.0408709423 -0.0212230024 -0.1160759253 -0.0041340823 -0.0037357919 -0.1721680879 -0.0104726414 -0.0108993182 -0.0844666726 -0.0192477060 0.0954109419 -0.1106017394 0.0432082099 -0.0731464295 -0.1074259619 0.0058127128 -0.0780702513 -0.1115628286 -0.0521285915 -0.0029029632 -0.1059288725 0.0376052246 0.0094082945 -0.0954399775 0.0020290955 -0.0229890946 -0.1231979412 -0.0444308991 0.0126611171 -0.1717242236 0.0031079980 0.0064081885 -0.1245796364 -0.0408866227 -0.1165207472 -0.1276668893 projected rgnorm 0.000846102389 tang is -0.0001742740 -0.0018480092 0.0032048808 0.0000483516 0.0040819684 0.0001611055 -0.0020425836 -0.0014285926 0.0002331448 -0.0016634384 0.0026298830 0.0000487841 0.0056243408 -0.0059754385 -0.0055415143 -0.0261214171 0.0634658496 0.0030199239 -0.0002031204 -0.1686639826 -0.0014895909 0.0040336845 -0.1665454946 0.0018511370 0.0031206582 -0.1613199703 -0.0011900143 0.0018664834 -0.0061605343 0.0012225475 -0.0104686326 -0.1630607980 -0.0001832481 -0.0023956930 0.0189576452 0.0007540241 0.0084279365 0.0204071307 0.0016399066 -0.0090488007 0.0202550335 0.0008859959 -0.0042433060 -0.1887196710 -0.0002563090 0.0003968973 -0.0059116509 -0.0001364163 0.0016679721 -0.0004507180 -0.0008616597 0.0004549876 0.0324952343 -0.0000547648 0.0000550019 -0.0016540766 0.0010565256 -0.0025146776 tang*gmat*told is -0.920126814 tcov is -0.0009729710 -0.0029562690 -0.0073547425 -0.0016147182 -0.0087178479 -0.0131456009 -0.0113794756 0.1718488490 -0.1094568987 0.1184370461 -0.2848239189 0.1881438804 0.4119839685 0.3254884720 0.0830185461 -0.9565821010 -0.5201033296 0.1299276831 1.7917265763 2.1057011229 0.0525455737 -0.0797304060 1.0311100444 0.0146462720 -0.2577219439 0.0245129196 -0.0335940467 -0.2554312820 -0.4886695688 -0.1672917021 0.3599102178 -0.2936139892 -0.0030064314 -0.0890026554 0.0770415916 0.0026738536 -0.1604564685 0.1884089470 -0.0455723383 0.0168778260 0.1413459181 0.1084040625 -0.4256585390 2.7883087421 0.0809681897 0.6625067122 1.3041241043 -0.0319035845 -0.1321768961 0.5482007846 -0.0373110527 -0.0831075153 0.6712445087 0.0439510090 0.0023877820 0.6605099003 0.0898559978 0.2055917265 delta von pred-step 0.125857706 step-norm of corrector 0.242992569 dstep is -0.0000649275 0.0000675139 0.0003520287 0.0001607507 0.0001767956 0.0000529508 -0.0001396133 -0.0001017250 0.0000612087 -0.0001693987 0.0004029169 -0.0004720336 -0.0002801923 -0.0013232787 0.0011502153 0.0017485635 0.0023602106 -0.0002733426 -0.0018351496 -0.0015606710 0.0002477014 -0.0010028776 0.0376938259 -0.0005868300 0.0001532449 -0.0025052565 -0.0000813390 0.0003821866 0.0122863681 -0.0003615285 0.0016368722 -0.0008092652 0.0000594378 0.0004427980 -0.0144734739 -0.0000553574 -0.0009226600 -0.0150914701 0.0000222520 0.0011799100 -0.0139926174 -0.0005508045 0.0008209404 0.0432094423 -0.0003401513 -0.0004462249 -0.0078149215 -0.0001128819 0.0005586195 -0.0000705652 0.0001555706 -0.0004722761 -0.0007659769 -0.0000101161 0.0001515756 -0.0007305483 -0.0006207257 -0.0009177086 dNewtonStep norm whould be: 2.43805483 +++++++++++++++++++++++++++++++++++++++ Step LA = 23 svd of hessian smallest SVD of hessian is 0.00043995684 Product of SVD of hessian is 4.66420808E-37 vector of singular values of hessian 1.1763079822 1.1397350115 0.8514570265 0.8262782273 0.7477897337 0.6897174484 0.6002101450 0.5502655722 0.5414105364 0.5443339003 0.5116632836 0.5037659809 0.4944585723 0.4700210746 0.4658272139 0.4218256591 0.4133219789 0.4063303938 0.4111439099 0.3993738282 0.3935442794 0.3943655329 0.3840318098 0.3798671256 0.3803288468 0.3761047781 0.3685968435 0.3318492669 0.3601964440 0.3531274180 0.3532980144 0.3562715989 0.3052240737 0.2982921630 0.2859600472 0.2381531173 0.2758035840 0.2771740116 0.2630815379 0.2639842565 0.2658651373 0.1913804136 0.2043040714 0.2083531103 0.2088110881 0.1806805606 0.1377120054 0.1483437886 0.1439402437 0.1008027248 0.0831185011 0.0615531127 0.0525105708 0.0253599853 0.0274196900 0.0121303247 0.0004399568 0.0060188370 0.0037236372 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00863639718 Product of SVD of ginv(i,i) is 1.89652694E-14 vector of singular values 2.6653863455 2.1660371762 1.6525941665 0.7965562954 0.3271709806 6.4333093570 5.3498695224 5.1671147720 4.1047561584 3.8171993819 3.6131512977 3.4350047212 3.1924578345 2.9845875494 3.0840793318 2.8059869181 2.6906293881 2.6174942586 2.2682370306 2.2075863036 1.9295193060 1.7339951394 1.5316887874 1.3764924806 1.1236406797 0.9495263266 0.9189198147 0.8646696550 0.7051096479 0.6810008941 0.6458079210 0.5602138311 0.5095651656 0.4876059075 0.4296319735 0.4154107058 0.4003407554 0.3066294599 0.2958791931 0.2850643875 0.2574223422 0.2519973465 0.2404097262 0.2502770796 0.2034372155 0.1967043081 0.1786890500 0.1635814610 0.1432762772 0.1187694914 0.0975898768 0.0835343942 0.0723845207 0.0499364175 0.0302259968 0.0215102174 0.0086363972 0.0123699046 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 23 ITall = 67+ 2 X is 1.0826803777 1.5052490455 108.6216014364 1.2309158676 121.1206916326 1.0808743365 109.1212804817 -53.0691394815 1.0804719555 113.3096461748 -175.1395731060 1.3545124206 116.0271107263 -114.4858060068 1.4598129896 125.3466763325 178.4425034035 1.5323074444 109.6292850040 83.1774154132 1.2328658645 118.1418677528 60.7026181512 1.0825609845 104.8581450024 -166.5991073519 0.9912655705 118.0686715781 -13.2672196206 1.5286534483 113.3066460387 -49.5865410936 1.0822625232 108.9732508474 -54.0768216684 1.0835541026 110.0062861882 -172.2393100322 1.0779576839 112.3929489402 64.9851879304 1.3429850755 118.6916190976 -121.2964399015 1.4537921378 122.8267751866 184.1076304000 1.0830265389 110.4720680492 120.3312873275 0.9903858733 119.0933825737 9.3287036874 1.0767874190 108.6326157158 0.7193191677 1.0811361784 110.7465651907 told is read 0.0001742740 0.0018480092 -0.0032048808 -0.0000483516 -0.0040819684 -0.0001611055 0.0020425836 0.0014285926 -0.0002331448 0.0016634384 -0.0026298830 -0.0000487841 -0.0056243408 0.0059754385 0.0055415143 0.0261214171 -0.0634658496 -0.0030199239 0.0002031204 0.1686639826 0.0014895909 -0.0040336845 0.1665454946 -0.0018511370 -0.0031206582 0.1613199703 0.0011900143 -0.0018664834 0.0061605343 -0.0012225475 0.0104686326 0.1630607980 0.0001832481 0.0023956930 -0.0189576452 -0.0007540241 -0.0084279365 -0.0204071307 -0.0016399066 0.0090488007 -0.0202550335 -0.0008859959 0.0042433060 0.1887196710 0.0002563090 -0.0003968973 0.0059116509 0.0001364163 -0.0016679721 0.0004507180 0.0008616597 -0.0004549876 -0.0324952343 0.0000547648 -0.0000550019 0.0016540766 -0.0010565256 0.0025146776 Cartesian Rs * told = 0.284453358 energy= -492.629659 gradient is -0.0000007000 -0.0000117000 -0.0000049000 -0.0000010000 0.0000027000 -0.0001049000 -0.0001032000 -0.0000942000 -0.0000783000 0.0001251000 -0.0006716000 -0.0004206000 -0.0019160000 0.0013392000 0.0000798000 0.0021115000 -0.0002994000 0.0002641000 0.0061770000 0.0035224000 0.0000260000 0.0002559000 0.0000276000 -0.0001193000 -0.0001500000 -0.0000563000 -0.0000085000 -0.0004485000 -0.0014031000 -0.0002858000 -0.0020837000 0.0027546000 -0.0001006000 -0.0000778000 0.0005946000 -0.0001651000 0.0000764000 -0.0002210000 0.0001839000 -0.0004210000 0.0000267000 -0.0000883000 0.0007598000 -0.0022603000 -0.0000442000 -0.0004775000 0.0029317000 0.0001323000 -0.0000974000 0.0000153000 -0.0000142000 0.0001233000 0.0000581000 -0.0000329000 0.0002153000 0.0002513000 -0.0008751000 0.0002318000 Diag of Hessian is 0.3777807000 0.3328246000 0.2555890000 0.8119645000 0.6362838000 0.3822587000 0.2581949000 0.2016555000 0.3803994000 0.2729540000 0.1926172000 0.5203780000 0.6799479000 0.1440199000 0.3870729000 0.5152651000 0.0637166000 0.3080219000 0.4494984000 0.3646039000 0.8032336000 0.6654325000 0.1663266000 0.3710620000 0.3290760000 0.2763780000 0.5429452000 0.3289045000 0.0386817000 0.3179640000 0.5247647000 0.3725900000 0.3771683000 0.2642107000 0.2099978000 0.3732023000 0.2680158000 0.2138957000 0.3896671000 0.2688096000 0.2183338000 0.5546127000 0.7154722000 0.1310245000 0.3898392000 0.4396804000 0.0532521000 0.3714608000 0.2987210000 0.2108348000 0.5478018000 0.3186801000 0.0411409000 0.3938114000 0.2932282000 0.2181023000 0.3763934000 0.2945922000 PES Cartesian grad norm 0.00958009596 projected Cart. grad norm 0.00889397878 ( point ) in bohr,radian 2.0459699778 2.8445092565 1.8958045839 2.3260945355 2.1139548613 2.0425570536 1.9045256284 -0.9262312152 2.0417966635 1.9776264000 -3.0567622012 2.5596582373 2.0250551037 -1.9981542616 2.7586475302 2.1877122084 3.1144092099 2.8956422344 1.9133919799 1.4517197623 2.3297794967 2.0619645767 1.0594605513 2.0457443573 1.8301198778 -2.9077029542 1.8732209792 2.0606870625 -0.2315566650 2.8887371805 1.9775740378 -0.8654484068 2.0451803470 1.9019420239 -0.9438185871 2.0476210790 1.9199718919 -3.0061430614 2.0370453774 1.9616270150 1.1342054944 2.5378747059 2.0715595478 -2.1170222472 2.7472697660 2.1437316366 3.2132843285 2.0466241278 1.9281013189 2.1001771570 1.8715585919 2.0785716432 0.1628165943 2.0348338966 1.8959968193 0.0125544878 2.0430518632 1.9328921979 ginv I,I is 2.0000000340 2.0000000104 0.8347005050 1.9999997795 0.7730446354 1.9999999889 0.8393225587 1.7685463365 1.9999999317 0.8631831294 1.0785961480 2.0000001746 0.6729712563 1.1187524830 1.9999998822 0.7319248440 0.7254414076 1.9999998333 0.5854450124 1.2873306026 1.9999999853 0.7468261351 1.3161491968 1.9999998513 0.8315724840 1.0258120531 1.9999999765 1.0714943425 2.1371723402 2.0000000234 0.6017756379 1.6147253048 2.0000000333 0.8278870565 1.3471203318 2.0000002217 0.8323635201 0.8501438437 2.0000000132 0.8511285665 1.3802947276 2.0000001358 0.6797088898 0.8847359103 1.9999998732 0.7310121970 0.6928190640 2.0000000173 0.8668760318 1.2404499369 2.0000000356 1.0862434222 2.3020532507 1.9999999297 0.8623229619 1.9395268578 1.0410020246 0.8701981070 gmat I,I is 0.5851070550 0.8647148092 1.8071392443 0.6207980247 1.8761126829 0.8458505288 2.7776400542 2.0920134098 0.8011793117 2.7348994409 1.7064756372 1.4314189795 17.9020194800 3.1541790922 2.3540426419 24.9247609514 15.7628621239 4.5017843655 70.5889043216 29.4733070918 0.9412115404 5.0088745529 3.8411473282 0.9570875088 3.7954726496 3.5085392284 0.9337431994 3.1534271919 2.4722092896 2.8721827571 30.5186198838 24.4593151979 0.9332297883 3.6165203374 3.1705268552 0.9099708086 3.6599185269 3.2632165018 0.8758662706 3.8449182797 3.2125918646 3.1969607122 37.9930014786 21.4355106408 3.5482174180 18.5102439269 20.4180675636 0.9012615169 3.7485857662 3.3206632569 0.9220715265 3.2923788451 2.4582726999 0.8576118102 3.8914519608 3.4261960413 5.4146039916 3.9068888360 ginv*gmat I,I is 1.0000000000 0.9999999999 0.9999999999 1.0000000001 1.0000000000 0.9999999999 0.9999999998 0.9999999999 0.9999999999 1.0000000001 1.0000000002 1.0000000001 0.9999999999 1.0000000004 0.9999999998 1.0000000000 1.0000000012 1.0000000000 0.9999999995 0.9999999997 1.0000000001 0.9999999998 0.9999999999 1.0000000002 1.0000000003 1.0000000002 1.0000000000 0.9999999997 1.0000000002 1.0000000002 0.9999999996 1.0000000026 1.0000000001 0.9999999998 1.0000000002 1.0000000001 0.9999999997 1.0000000000 1.0000000002 1.0000000000 0.9999999996 1.0000000001 0.9999999989 0.9999999998 1.0000000001 1.0000000002 1.0000000000 1.0000000001 1.0000000000 1.0000000001 1.0000000000 1.0000000001 0.9999999999 1.0000000000 0.9999999998 1.0000000005 0.9999999998 0.9999999998 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000000 -0.0000000002 -0.0000000001 -0.0000000002 0.0000000004 0.0000000000 -0.0000000001 -0.0000000001 0.0000000001 0.0000000003 1.0000000012 0.0000000001 -0.0000000027 0.0000000006 0.0000000001 0.0000000001 -0.0000000001 0.0000000000 0.0000000000 0.0000000002 0.0000000000 0.0000000001 -0.0000000001 0.0000000004 0.0000000013 -0.0000000017 0.0000000001 0.0000000001 -0.0000000005 0.0000000001 0.0000000001 0.0000000001 0.0000000000 0.0000000004 0.0000000001 -0.0000000002 0.0000000010 0.0000000010 0.0000000000 -0.0000000005 -0.0000000005 0.0000000000 0.0000000001 0.0000000000 0.0000000000 0.0000000001 0.0000000003 0.0000000000 -0.0000000002 0.0000000001 0.0000000001 0.0000000000 PES full grad-metric norm 0.00155621557 metric norm of rsel befor normalization 2.28987975 rgeq(I,I) is -0.1133421915 -0.1281304832 0.0205761371 -0.2667497872 -0.0922815665 -0.1246514078 0.1287399139 -0.0473337971 -0.1185972062 -0.0242337617 -0.0188381851 -0.1779639345 0.1829667098 -0.0076774288 -0.0922211067 -0.0070383682 -0.0176410006 -0.0776881192 0.0015942987 -0.0899687065 -0.1738209799 -0.0429699067 -0.0205111750 -0.1163578067 -0.0040840719 -0.0037207284 -0.1722498774 -0.0099269944 -0.0102939782 -0.0846639067 -0.0193007404 0.0958224411 -0.1105864738 0.0438093950 -0.0733127917 -0.1075011642 0.0052143451 -0.0778734397 -0.1115551624 -0.0521532636 -0.0028986825 -0.1062042110 0.0395708208 0.0087697864 -0.0954918722 0.0010296622 -0.0229491954 -0.1232741990 -0.0443958075 0.0130007201 -0.1716997849 0.0039416970 0.0068011217 -0.1245789881 -0.0409259482 -0.1162425873 -0.1281944395 projected rgnorm 8.19745539E-05 tang is -0.0001948720 -0.0019387808 0.0034561527 0.0001730837 0.0041654148 0.0001936176 -0.0022510050 -0.0013426031 0.0002471998 -0.0017164922 0.0030563185 -0.0001332093 0.0060827290 -0.0070586172 -0.0052817619 -0.0271790124 0.0668098511 0.0033035858 -0.0007794836 -0.1795396586 -0.0013332649 0.0029984660 -0.1584345373 0.0016610059 0.0031190564 -0.1729221934 -0.0012636799 0.0027475838 -0.0023215390 0.0009409314 -0.0109971344 -0.1745798259 -0.0001253238 -0.0024885661 0.0101423768 0.0007464418 0.0086930725 0.0111728812 0.0018342809 -0.0093341385 0.0112995133 0.0004416495 -0.0034654550 -0.1793907285 -0.0003291734 0.0005330581 -0.0099036582 -0.0001666583 0.0018302283 -0.0003899917 -0.0008778844 -0.0001671136 0.0345557078 -0.0000176788 0.0001314250 -0.0017539523 0.0010460102 -0.0029349417 tang*gmat*told is -0.992726283 tcov is -0.0010429601 -0.0031197872 -0.0078180067 -0.0017371112 -0.0090382487 -0.0288057784 0.0118635213 0.1767241925 -0.1048127546 0.1006830644 -0.3187871950 0.1424621315 0.1857583613 0.3996859571 0.0932207142 -0.6526351155 -0.6209730176 0.1543354714 2.2220973652 2.2382362899 0.0498683095 -0.0474813462 0.9654378181 -0.0000473941 -0.2544439974 0.0085050438 -0.0359526488 -0.2674887153 -0.5435450169 -0.1732173344 0.2192472090 -0.1129077712 -0.0077257753 -0.0946123740 0.1333221146 -0.0084432702 -0.1517446570 0.1962022018 -0.0320852796 0.0045786253 0.1577989157 0.0989476873 -0.3024803203 2.4650005874 0.0802678828 0.5668717986 1.5271927774 -0.0204177515 -0.1376259482 0.5230833310 -0.0339973165 -0.0651922466 0.6454662733 0.0414767711 0.0164983887 0.6588810715 0.0127969140 0.2329216976 Convergence (no ERROR) - go to next Pred, LA= 23 Energy at pes(x*) = -4.92629659E+02 ch2 1.08268038 cc3 1.50524905 cch3 108.621601 oc4 1.23091587 occ4 121.120692 hc5 1.08087434 hcc5 109.12128 dih5 -53.0691395 hc6 1.08047196 hcc6 113.309646 dih6 -175.139573 nc7 1.35451242 ncc7 116.027111 dih7 -114.485806 cn8 1.45981299 cnc8 125.346676 dih8 178.442503 cc9 1.53230744 ccn9 109.629285 dih9 83.1774154 oc10 1.23286586 occ10 118.141868 dih10 60.7026182 hc11 1.08256098 hcn11 104.858145 dih11 -166.599107 hn12 0.99126557 hnc12 118.068672 dih12 -13.2672196 cc13 1.52865345 ccn13 113.306646 dih13 -49.5865411 hc14 1.08226252 hcc14 108.973251 dih14 -54.0768217 hc15 1.0835541 hcc15 110.006286 dih15 -172.23931 hc16 1.07795768 hcc16 112.392949 dih16 64.9851879 nc17 1.34298508 ncc17 118.691619 dih17 -121.29644 cn18 1.45379214 cnc18 122.826775 dih18 184.10763 hc19 1.08302654 hcn19 110.472068 dih19 120.331287 hn20 0.990385873 hnc20 119.093383 dih20 9.32870369 hc21 1.07678742 hcn21 108.632616 dih21 0.719319168 hc22 1.08113618 hcn22 110.746565 new step of NewtonTrajectory: Predictor energy before predictor -492.629659 in a.u. absolute in kcal to global Min: 4.70987972 guess point of predictor ch2 1.0826532295 cc3 1.5050930742 cch3 108.6397444055 oc4 1.2316999446 occ4 121.0336013032 hc5 1.0809017341 hcc5 109.0899208976 dih5 -53.0260992780 hc6 1.0804911290 hcc6 113.3198028508 dih6 -175.0655337461 nc7 1.3536440162 ncc7 116.1416537725 dih7 -114.6872622834 cn8 1.4610339073 cnc8 125.5488961350 dih8 177.9599255773 cc9 1.5317708200 ccn9 110.1726677153 dih9 82.6581136808 oc10 1.2329778977 occ10 118.2160500205 dih10 68.9047136501 hc11 1.0820742000 hcn11 104.9223823402 dih11 -166.7248975840 hn12 0.9913248338 hnc12 118.0193385688 dih12 -11.9739933334 cc13 1.5294083043 ccn13 113.2804053303 dih13 -49.5472745898 hc14 1.0823673442 hcc14 109.0665896092 dih14 -54.4877544901 hc15 1.0834818413 hcc15 109.9128987770 dih15 -172.7175073424 hc16 1.0780370843 hcc16 112.3242861759 dih16 64.7856764408 nc17 1.3428252714 ncc17 118.5289084013 dih17 -113.0941677789 cn18 1.4535816386 cnc18 122.8203505447 dih18 183.7016472014 hc19 1.0829895029 hcn19 110.4846396274 dih19 120.3703918183 hn20 0.9912945662 hnc20 119.0098252394 dih20 8.2697978197 hc21 1.0768506839 hcn21 108.6723667831 dih21 0.7485639671 hc22 1.0814073486 hcn22 110.7420964244 Node 24 ITall 70 30 24 0.000100000012 70 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 24 svd of hessian smallest SVD of hessian is 0.000389729424 Product of SVD of hessian is 3.68282502E-37 vector of singular values of hessian 1.1831311895 1.1393752433 0.8558625165 0.8226817616 0.7468194822 0.6912824776 0.6011238654 0.5558157296 0.5412338158 0.5425750673 0.5169561951 0.5028444514 0.4946938721 0.4714784968 0.4659041155 0.4211613634 0.4130753875 0.4065112089 0.4105390801 0.3994333258 0.3935663248 0.3941601412 0.3838174473 0.3800581672 0.3802742940 0.3756701602 0.3688817497 0.3313906495 0.3602538074 0.3530119008 0.3534720872 0.3560692514 0.2983511959 0.2946688194 0.2927365872 0.2768987900 0.2725574287 0.2671049439 0.2627622025 0.2642687016 0.2378665345 0.2045423419 0.2098232666 0.2082903352 0.1921571883 0.1807546947 0.1378054330 0.1489605390 0.1432848279 0.1020754426 0.0830091099 0.0639150143 0.0523944457 0.0255694710 0.0281464726 0.0003897294 0.0115546957 0.0051367056 0.0087923847 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00903405242 Product of SVD of ginv(i,i) is 3.11608649E-14 vector of singular values 2.6643981171 2.1661880521 1.6533895582 0.7960585213 0.3270074757 6.4465858473 5.3077773858 5.2310447429 4.1009649381 3.8189443636 3.6152598669 3.4389975076 3.1944085549 3.0840703959 2.9864177606 2.8203218246 2.6799125367 2.6260803268 2.2715366272 2.2179850782 1.9308686322 1.7344924592 1.5375892725 1.3720623256 1.1237045743 0.9425714464 0.9170409991 0.8784931315 0.7050351364 0.6814107679 0.6480134612 0.5627001510 0.5107812559 0.4895549690 0.4299806723 0.4149999735 0.3997202026 0.3058814275 0.2964383445 0.2858052007 0.2576336329 0.2522035494 0.2517733297 0.2409501524 0.2215023679 0.1980317055 0.1854248141 0.1770438417 0.1624975852 0.1198965153 0.0988350653 0.0844480109 0.0749037163 0.0509984453 0.0305549869 0.0219295678 0.0090340524 0.0117411711 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 24 ITall = 70+ 0 X is 1.0826532295 1.5050930742 108.6397444055 1.2316999446 121.0336013032 1.0809017341 109.0899208976 -53.0260992780 1.0804911290 113.3198028508 -175.0655337461 1.3536440162 116.1416537725 -114.6872622834 1.4610339073 125.5488961350 177.9599255773 1.5317708200 110.1726677153 82.6581136808 1.2329778977 118.2160500205 68.9047136501 1.0820742000 104.9223823402 -166.7248975840 0.9913248338 118.0193385688 -11.9739933334 1.5294083043 113.2804053303 -49.5472745898 1.0823673442 109.0665896092 -54.4877544901 1.0834818413 109.9128987770 -172.7175073424 1.0780370843 112.3242861759 64.7856764408 1.3428252714 118.5289084013 -113.0941677789 1.4535816386 122.8203505447 183.7016472014 1.0829895029 110.4846396274 120.3703918183 0.9912945662 119.0098252394 8.2697978197 1.0768506839 108.6723667831 0.7485639671 1.0814073486 110.7420964244 IFLAG is 0 told is read 0.0001948720 0.0019387808 -0.0034561527 -0.0001730837 -0.0041654148 -0.0001936176 0.0022510050 0.0013426031 -0.0002471998 0.0017164922 -0.0030563185 0.0001332093 -0.0060827290 0.0070586172 0.0052817619 0.0271790124 -0.0668098511 -0.0033035858 0.0007794836 0.1795396586 0.0013332649 -0.0029984660 0.1584345373 -0.0016610059 -0.0031190564 0.1729221934 0.0012636799 -0.0027475838 0.0023215390 -0.0009409314 0.0109971344 0.1745798259 0.0001253238 0.0024885661 -0.0101423768 -0.0007464418 -0.0086930725 -0.0111728812 -0.0018342809 0.0093341385 -0.0112995133 -0.0004416495 0.0034654550 0.1793907285 0.0003291734 -0.0005330581 0.0099036582 0.0001666583 -0.0018302283 0.0003899917 0.0008778844 0.0001671136 -0.0345557078 0.0000176788 -0.0001314250 0.0017539523 -0.0010460102 0.0029349417 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = 0.304088514 energy= -492.630045 gradient is 0.0000131000 -0.0000900000 -0.0000134000 0.0005838000 -0.0006903000 -0.0000922000 -0.0001092000 -0.0000758000 -0.0000986000 0.0000004000 -0.0005483000 -0.0007939000 -0.0021022000 0.0012221000 0.0005271000 0.0034670000 0.0001427000 -0.0000334000 0.0099900000 -0.0001020000 -0.0000668000 -0.0001083000 0.0020947000 0.0003036000 0.0001116000 0.0006600000 -0.0000632000 -0.0009381000 -0.0015540000 -0.0004493000 -0.0004181000 0.0059806000 -0.0000802000 -0.0002383000 0.0001121000 -0.0000671000 0.0001958000 0.0002097000 0.0004990000 -0.0017444000 0.0011395000 -0.0000015000 -0.0008147000 -0.0057819000 -0.0000204000 -0.0009407000 0.0030317000 0.0000950000 -0.0000205000 0.0000562000 0.0009019000 -0.0001935000 -0.0012355000 -0.0000017000 0.0003317000 0.0002038000 -0.0007132000 0.0001938000 Diag of Hessian is 0.3778863000 0.3330584000 0.2556657000 0.8077985000 0.6383090000 0.3821988000 0.2583326000 0.2017880000 0.3803308000 0.2729899000 0.1925201000 0.5227706000 0.6802796000 0.1466620000 0.3842660000 0.5126402000 0.0655756000 0.3093801000 0.4225457000 0.3912707000 0.8038791000 0.6626077000 0.1616070000 0.3725323000 0.3321587000 0.2766672000 0.5425431000 0.3289526000 0.0388510000 0.3168668000 0.5150455000 0.3911206000 0.3768601000 0.2640249000 0.2100558000 0.3736233000 0.2683098000 0.2129330000 0.3893337000 0.2701601000 0.2186029000 0.5552838000 0.7220691000 0.1293843000 0.3901274000 0.4389899000 0.0530717000 0.3715458000 0.2985491000 0.2106531000 0.5449520000 0.3214164000 0.0418169000 0.3936152000 0.2932690000 0.2180511000 0.3757465000 0.2948917000 PES Cartesian grad norm 0.0147048969 projected Cart. grad norm 0.0141880928 ( point ) in bohr,radian 2.0459186751 2.8442145134 1.8961212384 2.3275762268 2.1124348483 2.0426088276 1.9039783004 -0.9254800219 2.0418328962 1.9778036675 -3.0554699706 2.5580171903 2.0270542570 -2.0016703369 2.7609547309 2.1912416098 3.1059866379 2.8946281609 1.9228757973 1.4426562372 2.3299912088 2.0632593016 1.2026141233 2.0448244676 1.8312410309 -2.9098984079 1.8733329706 2.0598260391 -0.2089856083 2.8901636520 1.9771160510 -0.8647630770 2.0453784300 1.9035710926 -0.9509907179 2.0474845249 1.9183419741 -3.0144891790 2.0371954225 1.9604286237 1.1307233620 2.5375727198 2.0687197104 -1.9738655925 2.7468719801 2.1436195055 3.2061985850 2.0465541399 1.9283207344 2.1008596591 1.8732757731 2.0771132927 0.1443352004 2.0349534500 1.8966906063 0.0130649059 2.0435643008 1.9328142032 ginv I,I is 1.9999999749 2.0000001120 0.8348928803 1.9999999560 0.7721488011 1.9999999821 0.8391802495 1.7640293042 2.0000000091 0.8632851955 1.0769104049 2.0000000701 0.6739976578 1.1200863904 2.0000001793 0.7326598892 0.7281791159 1.9999997810 0.5873639655 1.3069709381 2.0000000893 0.7473009859 1.2815498613 1.9999999467 0.8319122626 1.0305211905 1.9999999656 1.0716150175 2.1426979578 1.9999999758 0.6008627244 1.6224821960 1.9999998592 0.8280140135 1.3457697637 1.9999998419 0.8316234555 0.8484855334 1.9999999740 0.8503711473 1.3780640224 2.0000001710 0.6793324070 0.9304281097 1.9999997727 0.7311768976 0.6922017264 2.0000000865 0.8670809486 1.2403773207 2.0000002023 1.0845712940 2.2911675633 2.0000000399 0.8625881894 1.9407722909 1.1631153942 0.8701093390 gmat I,I is 0.5851302333 0.8645461934 1.8066721165 0.6206375595 1.8790148803 0.8463993216 2.7765572781 2.0876570745 0.8008622011 2.7331956782 1.7018831901 1.4251767844 17.7684452774 3.1371131937 2.3428149958 24.6590132688 15.6347130812 4.4654602310 69.1209476204 30.1903671187 0.9414576789 4.9089449424 3.7680502411 0.9530775704 3.7763689478 3.4636797143 0.9343286470 3.1512240521 2.4567186151 2.8588820485 30.2443865701 24.9554612917 0.9314798441 3.6152399653 3.1675000645 0.9100394136 3.6486566956 3.2555272195 0.8764688660 3.8545725184 3.2134237075 2.9899370385 37.8143821210 21.5971567964 3.3153201256 17.8166176711 20.3764312096 0.8905142314 3.7061264886 3.1715749202 0.9189251376 3.2993057783 2.4391980466 0.8470435796 3.8390693751 3.2910534282 3.2719194908 3.8355778533 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.9999999999 0.9999999997 1.0000000002 1.0000000000 0.9999999998 1.0000000001 1.0000000001 1.0000000000 1.0000000002 1.0000000001 1.0000000003 1.0000000003 1.0000000000 1.0000000000 0.9999999999 1.0000000001 1.0000000000 0.9999999997 1.0000000000 1.0000000000 0.9999999998 1.0000000000 0.9999999998 1.0000000003 0.9999999999 0.9999999978 1.0000000003 1.0000000000 1.0000000001 1.0000000001 1.0000000000 0.9999999997 1.0000000002 1.0000000001 1.0000000001 0.9999999996 0.9999999998 0.9999999978 1.0000000006 0.9999999999 1.0000000004 0.9999999986 0.9999999999 1.0000000003 1.0000000000 0.9999999999 0.9999999999 1.0000000000 0.9999999999 0.9999999997 1.0000000002 0.9999999998 0.9999999998 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 0.0000000001 0.0000000002 0.0000000003 0.0000000014 -0.0000000004 -0.0000000001 -0.0000000015 1.0000000003 -0.0000000005 -0.0000000008 -0.0000000021 0.0000000000 -0.0000000002 0.0000000002 0.0000000001 0.0000000000 0.0000000001 0.0000000001 0.0000000003 0.0000000002 -0.0000000002 0.0000000007 0.0000000009 -0.0000000001 0.0000000000 0.0000000000 0.0000000001 0.0000000000 -0.0000000002 0.0000000000 -0.0000000003 0.0000000002 -0.0000000001 -0.0000000023 0.0000000009 -0.0000000002 0.0000000009 -0.0000000007 0.0000000000 -0.0000000002 0.0000000001 0.0000000001 -0.0000000002 0.0000000000 -0.0000000001 0.0000000000 -0.0000000001 0.0000000002 -0.0000000002 PES full grad-metric norm 0.00408501916 metric norm of rsel befor normalization 2.27368182 rgeq(I,I) is -0.1134654302 -0.1282041127 0.0206385187 -0.2658883507 -0.0915036096 -0.1246932761 0.1284469402 -0.0473492440 -0.1185081121 -0.0238971550 -0.0186146830 -0.1792526277 0.1818616012 -0.0073686851 -0.0918400733 -0.0088962659 -0.0173810278 -0.0810698004 0.0012009794 -0.0929349172 -0.1730146722 -0.0490445124 -0.0176994871 -0.1170298797 -0.0034295222 -0.0031459379 -0.1719987073 -0.0084076055 -0.0085627499 -0.0844475397 -0.0201412572 0.0984570387 -0.1103091950 0.0441506668 -0.0741513352 -0.1078177131 0.0050292307 -0.0774168763 -0.1115200327 -0.0528058511 -0.0030319455 -0.1067349369 0.0448455246 0.0070926045 -0.0954760177 0.0013301305 -0.0228228507 -0.1232619141 -0.0443239258 0.0124256841 -0.1708264335 0.0035433625 0.0062507966 -0.1245714145 -0.0406693113 -0.1142823634 -0.1257297939 rgrad is -0.0002248290 0.0002182322 0.0014201929 -0.0006716156 0.0000300360 0.0001483341 0.0002751022 -0.0001535398 -0.0001947419 0.0002046941 -0.0007136752 0.0005480943 0.0002692844 -0.0007672356 0.0008135697 0.0011448541 -0.0003723658 0.0005339616 -0.0000413837 0.0000798253 -0.0008390681 0.0024158303 0.0002315799 0.0006672312 0.0012562762 0.0005853856 -0.0005386675 -0.0007539700 0.0017916551 -0.0007957207 0.0006510042 0.0002867472 -0.0003148314 0.0000293800 -0.0000925349 -0.0000120301 0.0005232473 -0.0000464709 -0.0004029601 0.0003084230 -0.0005396756 0.0005190503 -0.0003920724 -0.0002816541 0.0000119354 0.0004350680 -0.0000939484 0.0000751662 0.0012149285 0.0011411549 -0.0002633550 0.0010507970 -0.0002107724 0.0001718160 0.0008139493 0.0003098715 -0.0000767827 projected rgnorm 0.00521932303 tang is -0.0002134500 -0.0017512629 0.0037270659 0.0003586131 0.0028777869 0.0002816901 -0.0028764504 -0.0005391762 0.0002417501 -0.0013730020 0.0044755417 -0.0003422481 0.0061712035 -0.0082077531 -0.0035925884 -0.0245449151 0.0762811846 0.0032495149 -0.0063569326 -0.1742588602 -0.0008864011 0.0001409571 -0.1483452472 0.0012492999 0.0025794981 -0.1709737017 -0.0011944328 0.0040434386 0.0097774895 -0.0000667185 -0.0090701817 -0.1718749452 -0.0000047346 -0.0025332921 -0.0078158492 0.0007189585 0.0080085732 -0.0073081854 0.0020799658 -0.0086351614 -0.0077296290 -0.0006402107 -0.0015834816 -0.1603942865 -0.0006313493 0.0013772693 -0.0232578701 -0.0002879296 0.0022887146 -0.0000504214 -0.0007848239 -0.0010365740 0.0310532015 -0.0000165080 0.0003270578 -0.0020520057 0.0009308327 -0.0039689087 tang*gmat*told is -0.984086316 tcov is -0.0010745842 -0.0027069897 -0.0075658609 -0.0014327878 -0.0070057524 -0.0665917637 0.0781527057 0.2286003554 -0.0952398493 0.0652284860 -0.3787788529 0.0823477506 -0.1032371994 0.4627938081 0.1113472924 -0.2838398160 -0.9924799567 0.2169503009 3.0976472918 2.2690965553 0.0504817990 0.0005547491 0.8598086462 -0.0191194683 -0.2412708757 -0.0334017825 -0.0318123146 -0.2647956019 -0.5579751940 -0.2079257318 -0.0519758730 0.1779898340 -0.0162913492 -0.1155702813 0.2223652748 -0.0298763245 -0.1413098853 0.2035608481 -0.0122785505 -0.0364208357 0.1799035278 0.0961253737 -0.0595047879 1.9762308635 0.0979539860 0.4199938729 1.9440276536 0.0030099890 -0.1647451922 0.4697531733 -0.0347974478 -0.0302199586 0.6173875363 0.0411070520 0.0362672204 0.6812545362 -0.0729584452 0.3029690546 delta von pred-step 0.378204287 step-norm of corrector 0.61856152 dstep is 0.0001988718 0.0015584844 -0.0028945626 -0.0016401484 -0.0004639796 -0.0002382904 0.0025498256 -0.0003881093 -0.0001918245 0.0008276516 -0.0044069236 0.0017782693 -0.0061159224 0.0087498228 0.0011357520 0.0139682859 -0.0484482466 -0.0013304902 -0.0064204413 0.1322580335 0.0004289519 -0.0021258917 -0.0150166943 -0.0003919912 -0.0031606663 0.1223648843 0.0007666957 -0.0011009046 -0.0243831276 -0.0016499971 0.0069699552 0.1208295121 -0.0000737004 0.0002127251 0.0057492997 -0.0004649811 -0.0042441383 0.0059537137 -0.0015657217 0.0077564126 0.0017427779 0.0006607449 0.0043482403 -0.0008270504 0.0011427736 -0.0001900721 0.0153573470 0.0002516353 -0.0018195934 -0.0012898580 -0.0010369412 0.0014270271 -0.0071486976 0.0000658255 -0.0013248333 0.0011347182 -0.0001920592 0.0031539575 dNewtonStep norm whould be: 2.05557271 +++++++++++++++++++++++++++++++++++++++ Step LA = 24 svd of hessian smallest SVD of hessian is 0.00043886188 Product of SVD of hessian is 2.53148701E-37 vector of singular values of hessian 1.1611131085 1.1714765388 0.8467766493 0.8292506270 0.7440130928 0.7009941197 0.5991530529 0.5559385473 0.5436466851 0.5396791020 0.5137700133 0.5045977800 0.4941841062 0.4702624926 0.4654023827 0.4235430755 0.4133642427 0.4107776761 0.4062696773 0.3986994705 0.3933787954 0.3941454861 0.3844119738 0.3763031282 0.3799410970 0.3800799763 0.3683727897 0.3303963823 0.3606134235 0.3530131428 0.3525137540 0.3559358308 0.3005252061 0.2958804637 0.2894377538 0.2393032126 0.2777528320 0.2721267330 0.2622207370 0.2660326369 0.2639070982 0.2038843938 0.2088993924 0.2072931845 0.1900178604 0.1809105511 0.1375232305 0.1476667356 0.1433462072 0.1004186660 0.0829500579 0.0646621663 0.0531012011 0.0256245499 0.0278913729 0.0004388619 0.0034261083 0.0108642830 0.0093904925 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00860224952 Product of SVD of ginv(i,i) is 1.41776483E-14 vector of singular values 2.6630024694 2.1658596049 1.6549407448 0.7951984937 0.3268181649 6.6548660750 5.1827820988 5.2526863645 4.0953000329 3.8156005367 3.6253628088 3.4358909603 3.1944335418 3.0833212512 2.9748396261 2.8116767767 2.6813463574 2.6324056960 2.2891823130 2.2007656445 1.9256818299 1.7272208949 1.5353130564 1.3795104233 1.1241986301 0.9399436590 0.9137294910 0.8697847155 0.7040608828 0.6771450958 0.6499302323 0.5608652462 0.5075025276 0.4891434935 0.4289522331 0.4140536351 0.3995004557 0.3079091628 0.2976714223 0.2805767783 0.2585125277 0.2521606496 0.2554740145 0.2413523954 0.2073103003 0.1985946272 0.1769365993 0.1629387295 0.1229185029 0.0961004563 0.0816213008 0.0685830833 0.0481400236 0.0304392633 0.0086022495 0.0121610193 0.0202598856 0.1212518821 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 24 ITall = 70+ 1 X is 1.0827584679 1.5059177884 108.4738981835 1.2308320157 121.0070172331 1.0807756363 109.2360151420 -53.0483363010 1.0803896199 113.3672237934 -175.3180318694 1.3545850355 115.7912372315 -114.1859343634 1.4616349212 126.3492199644 175.1840455225 1.5310667551 109.8048035259 90.2359408065 1.2332048892 118.0942453993 68.0443204448 1.0818667672 104.7412895014 -159.7139061509 0.9917305516 117.9562613833 -13.3710436344 1.5285351637 113.6797543473 -42.6242535048 1.0823283436 109.0787778598 -54.1583438805 1.0832357840 109.6697275645 -172.3763846738 1.0772085403 112.7686958819 64.8855302596 1.3431749224 118.7780442181 -113.1415542773 1.4541863682 122.8094602179 184.5815583688 1.0831226625 110.3803846073 120.2964884007 0.9907458407 119.0915878687 7.8602076165 1.0768855172 108.5964594260 0.8135785306 1.0813057153 110.9228048800 told is read 0.0002134500 0.0017512629 -0.0037270659 -0.0003586131 -0.0028777869 -0.0002816901 0.0028764504 0.0005391762 -0.0002417501 0.0013730020 -0.0044755417 0.0003422481 -0.0061712035 0.0082077531 0.0035925884 0.0245449151 -0.0762811846 -0.0032495149 0.0063569326 0.1742588602 0.0008864011 -0.0001409571 0.1483452472 -0.0012492999 -0.0025794981 0.1709737017 0.0011944328 -0.0040434386 -0.0097774895 0.0000667185 0.0090701817 0.1718749452 0.0000047346 0.0025332921 0.0078158492 -0.0007189585 -0.0080085732 0.0073081854 -0.0020799658 0.0086351614 0.0077296290 0.0006402107 0.0015834816 0.1603942865 0.0006313493 -0.0013772693 0.0232578701 0.0002879296 -0.0022887146 0.0000504214 0.0007848239 0.0010365740 -0.0310532015 0.0000165080 -0.0003270578 0.0020520057 -0.0009308327 0.0039689087 Cartesian Rs * told = 0.298409238 energy= -492.62901 gradient is 0.0000167000 -0.0000043000 -0.0000009000 0.0001201000 -0.0000550000 -0.0001525000 -0.0001572000 -0.0001488000 -0.0001329000 0.0002097000 -0.0009386000 -0.0004810000 -0.0025057000 0.0015747000 0.0000138000 0.0020242000 -0.0007305000 0.0004839000 0.0085853000 0.0048632000 0.0000299000 0.0003782000 0.0001620000 -0.0001798000 -0.0003580000 -0.0000503000 0.0000338000 -0.0005854000 -0.0021106000 -0.0003419000 -0.0029804000 0.0034877000 -0.0000729000 -0.0001610000 0.0008153000 -0.0002348000 0.0001078000 -0.0001782000 0.0001792000 -0.0006190000 0.0000755000 -0.0000087000 0.0019609000 -0.0029699000 0.0002386000 -0.0010412000 0.0039900000 0.0001953000 -0.0001453000 -0.0001806000 -0.0000052000 0.0001640000 -0.0000551000 0.0000261000 0.0001924000 0.0004812000 -0.0007290000 0.0005988000 Diag of Hessian is 0.3776386000 0.3319873000 0.2556753000 0.8112591000 0.6387760000 0.3824417000 0.2581203000 0.2014292000 0.3805632000 0.2729592000 0.1924535000 0.5205944000 0.6861045000 0.1440039000 0.3845215000 0.5360988000 0.0631040000 0.3082935000 0.4164349000 0.3815056000 0.8030764000 0.6651861000 0.1629662000 0.3723790000 0.3327502000 0.2794715000 0.5412038000 0.3304116000 0.0402564000 0.3177801000 0.5319703000 0.3725459000 0.3770354000 0.2644492000 0.2096664000 0.3740171000 0.2694687000 0.2127872000 0.3913524000 0.2704589000 0.2147883000 0.5543791000 0.7089549000 0.1298286000 0.3888963000 0.4403980000 0.0534580000 0.3713110000 0.2990883000 0.2111519000 0.5465291000 0.3187312000 0.0409610000 0.3935628000 0.2935749000 0.2183522000 0.3759952000 0.2942909000 PES Cartesian grad norm 0.013067595 projected Cart. grad norm 0.0121757096 ( point ) in bohr,radian 2.0461175469 2.8457729978 1.8932266758 2.3259360784 2.1119708687 2.0423705372 1.9065281260 -0.9258681312 2.0416410717 1.9786313190 -3.0598768942 2.5597954596 2.0209383346 -1.9929205141 2.7620904829 2.2052098957 3.0575383913 2.8932976707 1.9164553560 1.5749142707 2.3304201607 2.0611334099 1.1875974290 2.0444324763 1.8280803646 -2.7875335236 1.8740996664 2.0587251345 -0.2333687358 2.8885136550 1.9840860062 -0.7439335649 2.0453047296 1.9037838177 -0.9452414181 2.0470195439 1.9140978358 -3.0085354652 2.0356297008 1.9681850363 1.1324661399 2.5382334646 2.0730679507 -1.9746926430 2.7480147537 2.1434294334 3.2215559320 2.0468057752 1.9265011410 2.0995698012 1.8722388319 2.0785403197 0.1371865028 2.0350192754 1.8953657730 0.0141996241 2.0433722416 1.9359681607 ginv I,I is 1.9999999560 2.0000000581 0.8335159716 2.0000002194 0.7723032725 1.9999997785 0.8398016094 1.7673156234 1.9999997897 0.8633043196 1.0775576739 2.0000001650 0.6716423470 1.1150014803 2.0000000683 0.7350362308 0.7420872819 2.0000002203 0.5858619761 1.2687247135 1.9999999989 0.7468677179 1.2764145456 2.0000001276 0.8307777643 1.0623870207 1.9999998837 1.0701027285 2.1212065133 2.0000001003 0.6025390403 1.7132586765 2.0000001266 0.8284572501 1.3565657962 2.0000000217 0.8308550924 0.8484176069 2.0000000401 0.8539958788 1.3983222607 1.9999999478 0.6804554866 0.9312082094 2.0000000131 0.7306438943 0.6935873937 1.9999999607 0.8660696695 1.2389245158 1.9999999982 1.0856261775 2.3078477834 1.9999999818 0.8618360886 1.9369389682 1.0188270346 0.8680448670 gmat I,I is 0.5847579115 0.8644738973 1.8102984066 0.6204848337 1.8788157212 0.8453924549 2.7794737681 2.1029319555 0.8019853273 2.7356407706 1.7150385864 1.4423793639 17.9165316372 3.1612443379 2.3375453135 24.1056180114 16.0477383833 4.7659864446 71.9608095796 30.0808925617 0.9413866456 5.0302980270 3.8546259672 0.9614225786 3.7895044586 3.5263435892 0.9335355627 3.1645271057 2.4802681720 2.8794900297 30.2916095475 25.6167620943 0.9401947897 3.6221701312 3.1654591308 0.9096481358 3.6516533834 3.3351256316 0.8794629723 3.8449539944 3.1861606774 3.4315022681 38.3132519332 22.1704710057 4.0918994933 18.2376161050 20.5865966005 0.8998120081 3.7932082904 3.3850120396 0.9204637876 3.3140268135 2.4861558620 0.8553109683 3.9103482604 3.4950906908 7.2503624001 4.5844190433 ginv*gmat I,I is 1.0000000000 1.0000000001 1.0000000000 0.9999999999 0.9999999999 1.0000000000 1.0000000003 0.9999999998 1.0000000000 1.0000000003 1.0000000001 1.0000000000 0.9999999993 0.9999999999 1.0000000000 0.9999999998 0.9999999996 0.9999999997 1.0000000031 0.9999999990 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000001 0.9999999998 1.0000000001 0.9999999998 1.0000000003 0.9999999997 0.9999999988 0.9999999998 0.9999999999 1.0000000001 0.9999999999 0.9999999998 0.9999999999 1.0000000001 1.0000000001 0.9999999999 0.9999999999 0.9999999983 1.0000000002 1.0000000004 0.9999999988 0.9999999999 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000001 1.0000000002 1.0000000001 0.9999999999 1.0000000000 0.9999999997 0.9999999997 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000002 0.0000000002 0.0000000000 0.0000000002 -0.0000000001 0.0000000003 0.0000000017 -0.0000000002 -0.0000000001 -0.0000000022 0.9999999996 0.0000000006 -0.0000000014 0.0000000007 0.0000000000 0.0000000001 0.0000000004 0.0000000001 0.0000000000 -0.0000000002 0.0000000001 0.0000000001 0.0000000001 0.0000000002 -0.0000000019 -0.0000000010 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000005 0.0000000003 0.0000000001 -0.0000000001 -0.0000000004 0.0000000002 0.0000000007 0.0000000011 0.0000000004 0.0000000004 -0.0000000006 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000001 0.0000000005 0.0000000002 PES full grad-metric norm 0.00218822423 metric norm of rsel befor normalization 2.29274899 rgeq(I,I) is -0.1123622093 -0.1277993065 0.0209447864 -0.2645466045 -0.0940802992 -0.1245450994 0.1281450359 -0.0470199475 -0.1186887645 -0.0242059215 -0.0191638753 -0.1779215781 0.1865892655 -0.0093099367 -0.0896538367 -0.0161744164 -0.0194892370 -0.0817840651 0.0015160164 -0.0923726688 -0.1727466721 -0.0498009430 -0.0180564886 -0.1178411308 -0.0032008173 -0.0033108590 -0.1723449995 -0.0044787026 -0.0080536895 -0.0840084154 -0.0194660587 0.0960930850 -0.1103965299 0.0442213457 -0.0741162715 -0.1081396275 0.0052267004 -0.0777265068 -0.1123185355 -0.0535597584 -0.0029147662 -0.1064603027 0.0456854125 0.0070762368 -0.0952435687 0.0041900294 -0.0229045690 -0.1231193469 -0.0445271266 0.0112891879 -0.1714018098 0.0016347131 0.0050380654 -0.1245695669 -0.0406753586 -0.1139531592 -0.1438599420 projected rgnorm 0.00112501312 tang is -0.0002090299 -0.0013590965 0.0032154532 0.0001814207 0.0024991566 0.0002307554 -0.0023654640 -0.0007564241 0.0002176678 -0.0013116030 0.0032488830 -0.0001775405 0.0040010732 -0.0064693131 -0.0045969981 -0.0202013227 0.0749633102 0.0031816888 -0.0041013458 -0.1535128724 -0.0004396424 -0.0007737575 -0.1777146633 0.0016540482 0.0007005845 -0.1518273002 -0.0010832392 0.0021031046 -0.0085845366 0.0001471095 -0.0089300864 -0.1562194183 0.0001238713 -0.0036220254 0.0046284641 0.0007167704 0.0078494922 0.0064342303 0.0016463685 -0.0082296595 0.0036185652 -0.0007344324 -0.0004089817 -0.1949756280 -0.0003541732 0.0022910204 -0.0099456089 -0.0001115479 0.0012244717 0.0003057425 -0.0009068594 -0.0005486120 0.0269332405 -0.0000779700 0.0001567223 -0.0009011285 0.0013169885 -0.0026968630 tang*gmat*told is -0.930396882 tcov is -0.0009383503 -0.0024403333 -0.0066193745 -0.0012034585 -0.0061169593 -0.0064411244 -0.0110072681 0.1828582239 -0.1096353441 0.1208311299 -0.2566235951 0.2118972394 0.5371921781 0.2707004082 0.0713935889 -1.2276182154 -0.5033202041 0.1381059486 1.5784005138 1.8076464936 0.0551022957 -0.0804925817 1.0405515245 0.0209290021 -0.2639264557 0.0194597609 -0.0340507180 -0.2268506608 -0.4430081593 -0.1589966950 0.4722772646 -0.3467290897 0.0028552350 -0.0856578719 0.1144005684 0.0098750349 -0.1668201875 0.2705832902 -0.0565945401 0.0355242474 0.2076179147 0.1158420787 -0.3985404848 2.9547536155 0.1042505198 0.6511114350 1.2489510049 -0.0353945383 -0.1539867099 0.5308471558 -0.0426494721 -0.0871358315 0.6918892341 0.0497376410 -0.0213905505 0.6751348940 0.1763820368 0.2495648516 delta von pred-step 0.15906723 step-norm of corrector 0.297764285 dstep is -0.0000725619 -0.0000641577 0.0004970239 0.0001798284 0.0010171110 0.0000473984 0.0001415672 -0.0004263155 0.0000979000 -0.0005516660 0.0002320824 -0.0006405673 -0.0003788783 -0.0013457278 0.0008667233 0.0006917408 0.0021778237 -0.0008491556 -0.0007704308 -0.0082560250 0.0000416933 0.0006204665 0.0460446047 -0.0006965798 0.0005324319 -0.0079007130 -0.0002169334 0.0000241152 0.0138419841 -0.0001037269 0.0016944614 -0.0051810115 -0.0000355266 0.0008559944 -0.0136993019 -0.0000588468 -0.0010419185 -0.0145645800 0.0000195361 0.0010140266 -0.0121901064 -0.0004542377 -0.0009138886 0.0510817433 -0.0008170630 -0.0008644647 -0.0074248696 -0.0002134581 0.0011751253 0.0000890071 0.0002513665 -0.0003688314 0.0037868248 -0.0000522761 0.0004769676 -0.0015635349 -0.0015881045 -0.0019521438 dNewtonStep norm whould be: 2.72764023 +++++++++++++++++++++++++++++++++++++++ Step LA = 24 svd of hessian smallest SVD of hessian is 0.000427906065 Product of SVD of hessian is 7.20600332E-37 vector of singular values of hessian 1.1608199796 1.1679627329 0.8449829894 0.8283558048 0.7399483396 0.7016216742 0.6001053500 0.5577482527 0.5399867838 0.5434267754 0.5143470595 0.5042544074 0.4947367823 0.4704456516 0.4655663938 0.4235048340 0.4134673790 0.4104310266 0.4063400361 0.3988475787 0.3934328894 0.3945121752 0.3844280639 0.3764167039 0.3800082304 0.3804586629 0.3684101079 0.3606033619 0.3530946473 0.3524833881 0.3567670388 0.3300465538 0.2994805865 0.2947894833 0.2887089592 0.2774120312 0.2710614643 0.2662150003 0.2618652004 0.2638146137 0.2393495989 0.2039520598 0.2093345764 0.2071613342 0.1899456268 0.1805029354 0.1375527460 0.1477094503 0.1429537812 0.1005944782 0.0830534688 0.0649999351 0.0518770520 0.0256155878 0.0276242557 0.0004279061 0.0109283670 0.0103874302 0.0035227624 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00865157312 Product of SVD of ginv(i,i) is 1.46602447E-14 vector of singular values 2.6639184329 2.1658140218 1.6540324578 0.7955648868 0.3269114693 6.6569707427 5.2625688508 5.1808392163 4.0956208111 3.8173932977 3.6266897143 3.4362157289 3.1950475069 3.0816003219 2.9758274720 2.8123162915 2.6793010536 2.6350755734 2.2888550591 2.2059351203 1.9236540376 1.7280760605 1.5378495000 1.3770088349 1.1252343879 0.9370975980 0.9115382383 0.8733470520 0.7038139623 0.6774490668 0.6517008274 0.5603846965 0.5069997928 0.4899348125 0.4290213208 0.4142192749 0.3998452105 0.3074691730 0.2976881356 0.2810724441 0.2522883730 0.2585613028 0.2572639494 0.2414563624 0.2085285672 0.1989571541 0.1765314469 0.1631274470 0.1238919496 0.1217551905 0.0956418939 0.0816462721 0.0687294099 0.0482394920 0.0305788933 0.0086515731 0.0119083604 0.0204332174 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 24 ITall = 70+ 2 X is 1.0827200698 1.5058838376 108.5023755539 1.2309271768 121.0652933986 1.0808007185 109.2441263477 -53.0727623796 1.0804414263 113.3356156613 -175.3047345273 1.3542460620 115.7695291023 -114.2630388857 1.4620935713 126.3888537911 175.3088256307 1.5306174014 109.7606610916 89.7629054189 1.2332269523 118.1297955139 70.6824819633 1.0814981532 104.7717956010 -160.1665836629 0.9916157554 117.9576430821 -12.5779563665 1.5284802738 113.7768398347 -42.9211035994 1.0823095437 109.1278227287 -54.9432560643 1.0832046436 109.6100300331 -173.2108736362 1.0772188784 112.8267953259 64.1870886112 1.3429345502 118.7256822609 -110.2147859744 1.4537539972 122.7599300400 184.1561446778 1.0830097054 110.4477143252 120.3015881341 0.9908788581 119.0704553860 8.0771766943 1.0768578539 108.6237876540 0.7239945791 1.0804653268 110.8109552768 told is read 0.0002090299 0.0013590965 -0.0032154532 -0.0001814207 -0.0024991566 -0.0002307554 0.0023654640 0.0007564241 -0.0002176678 0.0013116030 -0.0032488830 0.0001775405 -0.0040010732 0.0064693131 0.0045969981 0.0202013227 -0.0749633102 -0.0031816888 0.0041013458 0.1535128724 0.0004396424 0.0007737575 0.1777146633 -0.0016540482 -0.0007005845 0.1518273002 0.0010832392 -0.0021031046 0.0085845366 -0.0001471095 0.0089300864 0.1562194183 -0.0001238713 0.0036220254 -0.0046284641 -0.0007167704 -0.0078494922 -0.0064342303 -0.0016463685 0.0082296595 -0.0036185652 0.0007344324 0.0004089817 0.1949756280 0.0003541732 -0.0022910204 0.0099456089 0.0001115479 -0.0012244717 -0.0003057425 0.0009068594 0.0005486120 -0.0269332405 0.0000779700 -0.0001567223 0.0009011285 -0.0013169885 0.0026968630 Cartesian Rs * told = 0.266429204 energy= -492.629311 gradient is -0.0000021000 -0.0000173000 -0.0000064000 -0.0000157000 0.0000081000 -0.0001401000 -0.0001182000 -0.0001816000 -0.0000934000 0.0001178000 -0.0009099000 -0.0006141000 -0.0029646000 0.0019016000 0.0000804000 0.0027624000 -0.0002616000 0.0003105000 0.0085328000 0.0048390000 0.0000228000 0.0002732000 -0.0001280000 -0.0002018000 -0.0002900000 -0.0000792000 -0.0000523000 -0.0006163000 -0.0019670000 -0.0003529000 -0.0025585000 0.0039185000 -0.0001549000 -0.0000498000 0.0008186000 -0.0002157000 0.0000522000 -0.0003238000 0.0002590000 -0.0005228000 0.0000956000 -0.0003762000 0.0022972000 -0.0034824000 -0.0001534000 -0.0014877000 0.0038202000 0.0001475000 -0.0000221000 -0.0001160000 -0.0000499000 0.0002580000 0.0000665000 0.0000132000 0.0002379000 0.0002596000 -0.0013867000 0.0001454000 Diag of Hessian is 0.3777392000 0.3320380000 0.2556270000 0.8106681000 0.6383373000 0.3823949000 0.2580644000 0.2013963000 0.3804374000 0.2732833000 0.1925725000 0.5214910000 0.6871751000 0.1442373000 0.3836492000 0.5332951000 0.0633955000 0.3089792000 0.4086362000 0.3859832000 0.8033560000 0.6659850000 0.1612418000 0.3733452000 0.3332448000 0.2794814000 0.5415322000 0.3304866000 0.0401128000 0.3177631000 0.5247317000 0.3748649000 0.3770022000 0.2643656000 0.2094553000 0.3741713000 0.2696008000 0.2124164000 0.3913719000 0.2708116000 0.2143628000 0.5555644000 0.7058455000 0.1283587000 0.3899407000 0.4401072000 0.0523275000 0.3715610000 0.2987595000 0.2108638000 0.5460401000 0.3187328000 0.0410963000 0.3935980000 0.2936238000 0.2183402000 0.3777948000 0.2935422000 PES Cartesian grad norm 0.0134899988 projected Cart. grad norm 0.0125413662 ( point ) in bohr,radian 2.0460449850 2.8457088401 1.8937236997 2.3261159068 2.1129879797 2.0424179357 1.9066696932 -0.9262944467 2.0417389716 1.9780796531 -3.0596448118 2.5591548923 2.0205594563 -1.9942662419 2.7629572062 2.2059016365 3.0597162151 2.8924485151 1.9156849252 1.5666582457 2.3304618539 2.0617538764 1.2336420337 2.0437358966 1.8286127965 -2.7954342366 1.8738827329 2.0587492497 -0.2195267518 2.8884099280 1.9857804676 -0.7491145764 2.0452692029 1.9046398121 -0.9589407201 2.0469606970 1.9130559173 -3.0231000452 2.0356492369 1.9691990629 1.1202760335 2.5377792269 2.0721540621 -1.9236108996 2.7471976907 2.1425649687 3.2141310624 2.0465923171 1.9276762663 2.0996588083 1.8724901985 2.0781714883 0.1409733276 2.0349669993 1.8958427405 0.0126360892 2.0417841371 1.9340160169 ginv I,I is 1.9999999945 2.0000000179 0.8337291649 2.0000000684 0.7725120230 1.9999998998 0.8398365167 1.7694051527 1.9999998238 0.8630916611 1.0779576567 1.9999999825 0.6717452245 1.1148667702 1.9999998588 0.7351715463 0.7423901569 1.9999999869 0.5856547375 1.2736229753 2.0000001562 0.7471956560 1.2612718285 1.9999998380 0.8311244813 1.0625213990 1.9999999771 1.0704677273 2.1227559972 2.0000001561 0.6027524453 1.7159582956 1.9999998276 0.8287707803 1.3560734358 1.9999999498 0.8305751117 0.8475915147 2.0000001007 0.8543253073 1.4056863147 1.9999998538 0.6805504545 0.9466431598 2.0000000440 0.7307781278 0.6929119136 2.0000000598 0.8667683036 1.2390268085 1.9999999302 1.0854575642 2.3044636470 1.9999999309 0.8622170325 1.9362642557 1.0283642246 0.8675944819 gmat I,I is 0.5848254656 0.8645794636 1.8097144592 0.6206319373 1.8778393981 0.8459113208 2.7804259443 2.1004855990 0.8018493735 2.7350255815 1.7155106065 1.4388606777 17.8536095054 3.1559483934 2.3332194326 24.0096550929 16.0674288180 4.7927145468 72.1607042880 30.4552761638 0.9414475823 5.0131685307 3.8415282154 0.9607653044 3.7819167901 3.5174575750 0.9337625030 3.1629631120 2.4761443989 2.8759409250 30.1070035439 25.9508524959 0.9408982749 3.6177942040 3.1631636194 0.9093675197 3.6524979864 3.3422107462 0.8798161186 3.8500029371 3.1821081041 3.4155465712 38.3337668535 22.2759277130 4.1092303512 18.0357432225 20.6043791359 0.8977711312 3.7874286004 3.3582720647 0.9203789311 3.3174248566 2.4854858053 0.8529383033 3.9021605407 3.4751919070 7.0303097749 4.6937783596 ginv*gmat I,I is 1.0000000001 1.0000000000 0.9999999999 1.0000000000 1.0000000000 0.9999999999 0.9999999998 1.0000000001 1.0000000001 0.9999999999 1.0000000000 1.0000000000 0.9999999993 1.0000000003 1.0000000000 0.9999999982 1.0000000005 1.0000000001 1.0000000022 1.0000000027 1.0000000000 0.9999999997 0.9999999998 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000001 0.9999999999 0.9999999999 1.0000000010 1.0000000042 1.0000000000 1.0000000001 1.0000000000 1.0000000000 1.0000000000 0.9999999999 1.0000000000 1.0000000001 1.0000000003 0.9999999999 1.0000000021 1.0000000010 1.0000000006 1.0000000019 0.9999999997 0.9999999999 0.9999999999 1.0000000000 1.0000000000 1.0000000001 1.0000000001 1.0000000001 1.0000000000 1.0000000001 1.0000000007 1.0000000006 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 0.0000000001 0.0000000000 0.0000000001 -0.0000000001 -0.0000000003 0.0000000001 0.0000000001 0.0000000000 1.0000000005 -0.0000000004 -0.0000000002 -0.0000000003 0.0000000001 -0.0000000001 0.0000000004 0.0000000000 -0.0000000002 0.0000000001 0.0000000000 -0.0000000002 -0.0000000002 0.0000000001 0.0000000010 0.0000000006 -0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000002 0.0000000001 -0.0000000002 -0.0000000012 0.0000000004 -0.0000000003 0.0000000004 -0.0000000004 0.0000000000 -0.0000000001 0.0000000002 0.0000000000 -0.0000000002 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 -0.0000000001 -0.0000000002 PES full grad-metric norm 0.00217509818 metric norm of rsel befor normalization 2.28741703 rgeq(I,I) is -0.1125631295 -0.1278076937 0.0208599464 -0.2647878965 -0.0937706205 -0.1245420373 0.1283862328 -0.0470644292 -0.1186684383 -0.0242045061 -0.0191051086 -0.1785241349 0.1862837516 -0.0088541334 -0.0896224907 -0.0166340963 -0.0194507650 -0.0830110779 0.0014741997 -0.0928284997 -0.1725167342 -0.0517617481 -0.0172851059 -0.1181607052 -0.0030952609 -0.0032959372 -0.1723909844 -0.0039856416 -0.0072814636 -0.0841831784 -0.0197395079 0.0961776212 -0.1103923065 0.0448290486 -0.0743070547 -0.1082367538 0.0047403029 -0.0774830706 -0.1123715190 -0.0535868927 -0.0030026925 -0.1067250106 0.0474508742 0.0066355395 -0.0954039439 0.0029629132 -0.0228327029 -0.1232746588 -0.0444715079 0.0118346892 -0.1712900984 0.0029217381 0.0056570406 -0.1245961394 -0.0407403475 -0.1135790939 -0.1470452978 projected rgnorm 0.00015755789 tang is -0.0002346420 -0.0014783362 0.0034662581 0.0003215022 0.0026884909 0.0002597861 -0.0025364879 -0.0007371255 0.0002398662 -0.0013849204 0.0035872529 -0.0004209384 0.0044343359 -0.0073264444 -0.0042542698 -0.0215038338 0.0782060132 0.0033655543 -0.0049802447 -0.1670870586 -0.0002941337 -0.0015953231 -0.1687359840 0.0013443558 0.0007172441 -0.1661816197 -0.0011636398 0.0031481573 -0.0040707226 -0.0000620649 -0.0096335274 -0.1702935621 0.0002236349 -0.0039633940 -0.0068441566 0.0006551889 0.0083767487 -0.0055164740 0.0018056473 -0.0083432745 -0.0081232654 -0.0011232094 0.0000362837 -0.1834266816 -0.0004539972 0.0026818539 -0.0152182267 -0.0001469471 0.0013865303 0.0003781690 -0.0009496200 -0.0014262100 0.0291414477 -0.0000052296 0.0002970529 -0.0009828808 0.0012940554 -0.0032030744 tang*gmat*told is -0.992229604 tcov is -0.0010081059 -0.0026470715 -0.0071363015 -0.0013694499 -0.0066215151 -0.0271083347 0.0192820833 0.1917884162 -0.1045795331 0.0989719537 -0.3031164622 0.1577432112 0.2609951322 0.3616765875 0.0835924231 -0.8909876985 -0.6510544944 0.1696589104 2.1392862505 1.9668577005 0.0511729537 -0.0482262388 0.9631286161 0.0023704901 -0.2651639048 0.0008988942 -0.0369828173 -0.2443194007 -0.5071393761 -0.1709338318 0.3145902972 -0.1006042542 -0.0045568140 -0.0894717312 0.1856986278 -0.0039062014 -0.1625194432 0.2788098001 -0.0394850079 0.0161967260 0.2328985979 0.0990630604 -0.1907792938 2.5566363267 0.1039396458 0.5061065101 1.5131135089 -0.0216166479 -0.1568568299 0.4931939920 -0.0389851427 -0.0625703631 0.6612324256 0.0499193460 -0.0081477087 0.6758126599 0.0858508955 0.2775514181 delta von pred-step 0.00357955089 step-norm of corrector 0.00622942302 dstep is 0.0000049330 0.0000416625 -0.0000069773 0.0000190118 -0.0000835638 -0.0000034498 -0.0000278049 0.0000105443 -0.0000045623 0.0000477384 -0.0000138788 0.0000147081 0.0001055795 -0.0000060812 0.0000456611 0.0000140248 -0.0004588840 0.0000607167 0.0001594964 0.0006663632 -0.0000239268 0.0001096167 0.0005137445 0.0000213126 -0.0000067106 0.0008194410 0.0000275398 0.0000301214 -0.0000888237 0.0000580278 0.0000238804 0.0008158812 -0.0000035048 0.0000951902 0.0011271785 0.0000047918 -0.0000515543 0.0011241204 -0.0000130645 0.0000037807 0.0012111778 0.0000710643 -0.0001462206 0.0002244107 0.0000831802 0.0001785312 -0.0003845051 -0.0000007353 0.0000396276 -0.0001007474 0.0000248553 -0.0001137945 0.0003462425 0.0000352367 -0.0000377107 0.0000200348 0.0001985323 0.0000078258 dNewtonStep norm whould be: 2.72454033 +++++++++++++++++++++++++++++++++++++++ Step LA = 24 svd of hessian smallest SVD of hessian is 0.000428525216 Product of SVD of hessian is 7.24278763E-37 vector of singular values of hessian 1.1608995043 1.1682987668 0.8452937995 0.8283334914 0.7402677436 0.7017807459 0.6000314712 0.5577945140 0.5399370137 0.5433845820 0.5143499072 0.5042394187 0.4946789476 0.4704471577 0.4655479161 0.4235118055 0.4134443009 0.4104226320 0.4063328848 0.3988552731 0.3934316697 0.3944379860 0.3844208787 0.3763986495 0.3800075148 0.3804278450 0.3683999583 0.3300334570 0.3605927998 0.3530905159 0.3524799438 0.3566846693 0.2995068647 0.2948503248 0.2887721225 0.2773761550 0.2710192400 0.2662221440 0.2618555391 0.2638134900 0.2393381169 0.2039506531 0.2093364483 0.2071592025 0.1899512765 0.1805521286 0.1375469217 0.1477142050 0.1429521852 0.1006040832 0.0830621710 0.0650718573 0.0520034669 0.0256333382 0.0276712953 0.0004285252 0.0103928857 0.0108883179 0.0035366639 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00864515907 Product of SVD of ginv(i,i) is 1.45420217E-14 vector of singular values 2.6638551409 2.1658141115 1.6540876489 0.7955311585 0.3269007205 6.6579749680 5.2625116237 5.1803014132 4.0956172209 3.8174514969 3.6265018317 3.4362872044 3.1950760676 3.0816177659 2.9757675997 2.8122610635 2.6790880621 2.6351516240 2.2888196355 2.2058629155 1.9235812875 1.7280458285 1.5379274909 1.3769518400 1.1252211550 0.9370401150 0.9114860523 0.8733463544 0.7037884491 0.6773754472 0.6517155669 0.5604013607 0.5069803408 0.4899613188 0.4290162886 0.4142124213 0.3998613506 0.3074742579 0.2976958374 0.2810477794 0.2522873740 0.2585732437 0.2573595768 0.2414574984 0.2085619896 0.1989689147 0.1765231226 0.1631263412 0.1237190670 0.1215784058 0.0955861479 0.0816103998 0.0685939321 0.0481954144 0.0305758844 0.0086451591 0.0119084397 0.0204203293 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 24 ITall = 70+ 3 X is 1.0827226802 1.5059058844 108.5019757824 1.2309372374 121.0605055457 1.0807988930 109.2425332468 -53.0721582329 1.0804390120 113.3383508712 -175.3055297238 1.3542538452 115.7755783637 -114.2633873136 1.4621177341 126.3896573511 175.2825335123 1.5306495313 109.7697995599 89.8010852152 1.2332142908 118.1360760882 70.7119173555 1.0815094313 104.7714111119 -160.1196331514 0.9916303288 117.9593689134 -12.5830455875 1.5285109808 113.7782080785 -42.8743570512 1.0823076890 109.1332767247 -54.8786734951 1.0832071793 109.6070761892 -173.1464662795 1.0772119649 112.8270119464 64.2564839846 1.3429721558 118.7173044373 -110.2019281874 1.4537980143 122.7701591269 184.1341141590 1.0830093163 110.4499848192 120.2958157329 0.9908920110 119.0639354404 8.0970149275 1.0768765003 108.6216269886 0.7251424894 1.0805703855 110.8114036618 told is read 0.0002346420 0.0014783362 -0.0034662581 -0.0003215022 -0.0026884909 -0.0002597861 0.0025364879 0.0007371255 -0.0002398662 0.0013849204 -0.0035872529 0.0004209384 -0.0044343359 0.0073264444 0.0042542698 0.0215038338 -0.0782060132 -0.0033655543 0.0049802447 0.1670870586 0.0002941337 0.0015953231 0.1687359840 -0.0013443558 -0.0007172441 0.1661816197 0.0011636398 -0.0031481573 0.0040707226 0.0000620649 0.0096335274 0.1702935621 -0.0002236349 0.0039633940 0.0068441566 -0.0006551889 -0.0083767487 0.0055164740 -0.0018056473 0.0083432745 0.0081232654 0.0011232094 -0.0000362837 0.1834266816 0.0004539972 -0.0026818539 0.0152182267 0.0001469471 -0.0013865303 -0.0003781690 0.0009496200 0.0014262100 -0.0291414477 0.0000052296 -0.0002970529 0.0009828808 -0.0012940554 0.0032030744 Cartesian Rs * told = 0.290683308 energy= -492.629306 gradient is 0.0000001000 0.0000002000 -0.0000001000 0.0000002000 -0.0000012000 -0.0001407000 -0.0001210000 -0.0001820000 -0.0000969000 0.0001285000 -0.0009137000 -0.0005990000 -0.0029230000 0.0018946000 0.0001010000 0.0027530000 -0.0002706000 0.0003206000 0.0086055000 0.0047528000 0.0000216000 0.0002772000 -0.0000829000 -0.0001920000 -0.0002909000 -0.0000654000 -0.0000406000 -0.0006137000 -0.0019729000 -0.0003444000 -0.0025218000 0.0040046000 -0.0001519000 -0.0000416000 0.0008120000 -0.0002131000 0.0000612000 -0.0003120000 0.0002605000 -0.0005441000 0.0001332000 -0.0003405000 0.0022162000 -0.0035281000 -0.0001101000 -0.0014106000 0.0037903000 0.0001500000 -0.0000098000 -0.0001367000 -0.0000324000 0.0002443000 0.0000791000 0.0000219000 0.0002333000 0.0002757000 -0.0013087000 0.0001502000 Diag of Hessian is 0.3777339000 0.3319939000 0.2556300000 0.8106194000 0.6384066000 0.3823990000 0.2580684000 0.2013982000 0.3804433000 0.2732549000 0.1925637000 0.5214603000 0.6871227000 0.1442603000 0.3835918000 0.5334786000 0.0634444000 0.3089492000 0.4086371000 0.3864482000 0.8034145000 0.6657999000 0.1611820000 0.3733221000 0.3332898000 0.2794522000 0.5414813000 0.3304820000 0.0401306000 0.3177187000 0.5249250000 0.3752329000 0.3770109000 0.2643496000 0.2094424000 0.3741650000 0.2696286000 0.2124378000 0.3913828000 0.2708394000 0.2143310000 0.5554232000 0.7062782000 0.1284825000 0.3898337000 0.4400118000 0.0524793000 0.3715651000 0.2987406000 0.2108598000 0.5459988000 0.3187980000 0.0411335000 0.3935552000 0.2936289000 0.2183643000 0.3775651000 0.2936766000 PES Cartesian grad norm 0.0134853615 projected Cart. grad norm 0.0125320567 ( point ) in bohr,radian 2.0460499180 2.8457505025 1.8937167223 2.3261349186 2.1129044159 2.0424144860 1.9066418884 -0.9262839023 2.0417344093 1.9781273915 -3.0596586906 2.5591696004 2.0206650358 -1.9942723231 2.7630028673 2.2059156612 3.0592573310 2.8925092318 1.9158444216 1.5673246089 2.3304379271 2.0618634931 1.2341557783 2.0437572092 1.8286060859 -2.7946147956 1.8739102727 2.0587793711 -0.2196155754 2.8884679559 1.9858043480 -0.7482986952 2.0452656980 1.9047350023 -0.9578135416 2.0469654888 1.9130043630 -3.0219759248 2.0356361723 1.9692028437 1.1214872113 2.5378502912 2.0720078415 -1.9233864889 2.7472808710 2.1427435000 3.2137465573 2.0465915818 1.9277158939 2.0995580609 1.8725150538 2.0780576938 0.1413195701 2.0350022359 1.8958050298 0.0126561240 2.0419826693 1.9340238427 ginv I,I is 1.9999999748 1.9999999908 0.8337155159 1.9999997911 0.7724735078 1.9999999327 0.8398202509 1.7691693804 1.9999999174 0.8630999966 1.0779082678 2.0000001402 0.6717581674 1.1149346698 2.0000001366 0.7351587249 0.7424050707 1.9999997641 0.5856704767 1.2734310289 2.0000002021 0.7472203605 1.2614149526 1.9999999081 0.8311009903 1.0626499940 1.9999998248 1.0704546231 2.1230059351 1.9999999573 0.6027359562 1.7162813562 1.9999999112 0.8287912582 1.3565096508 2.0000000525 0.8305442466 0.8476060883 2.0000000089 0.8543211855 1.4053037370 2.0000000482 0.6804818061 0.9465980954 1.9999998629 0.7307786546 0.6929409467 1.9999999528 0.8667621811 1.2392758257 2.0000001653 1.0853746657 2.3036370453 1.9999999807 0.8621660944 1.9365497650 1.0278685837 0.8673824777 gmat I,I is 0.5848230976 0.8645738297 1.8097454827 0.6206204927 1.8779704206 0.8459160335 2.7805033344 2.1006048953 0.8018456401 2.7350953041 1.7154506628 1.4388748778 17.8569348142 3.1561726422 2.3331261420 24.0115753764 16.0655905384 4.7982390736 72.1753618342 30.4643056947 0.9414583054 5.0144761085 3.8415489615 0.9608822295 3.7821603030 3.5180063716 0.9337731504 3.1630554455 2.4762551351 2.8759800963 30.1112025439 25.9755934317 0.9410330628 3.6181544137 3.1628834322 0.9093742221 3.6520691855 3.3437602429 0.8799296054 3.8501701586 3.1820637553 3.4228889416 38.3574874022 22.2887907678 4.1234196999 18.0361949862 20.5979629748 0.8978708479 3.7887215555 3.3601454422 0.9204193805 3.3178490956 2.4865045364 0.8529914232 3.9031457963 3.4775095829 7.0807478222 4.7168583039 ginv*gmat I,I is 1.0000000001 1.0000000001 1.0000000001 1.0000000000 1.0000000000 0.9999999999 1.0000000001 1.0000000001 0.9999999999 1.0000000001 1.0000000000 1.0000000002 1.0000000000 0.9999999998 1.0000000001 1.0000000000 1.0000000016 1.0000000002 0.9999999982 0.9999999995 0.9999999999 1.0000000000 1.0000000003 1.0000000001 1.0000000001 1.0000000000 0.9999999999 0.9999999998 1.0000000001 1.0000000003 1.0000000001 1.0000000014 0.9999999999 0.9999999998 1.0000000000 0.9999999999 0.9999999999 0.9999999999 0.9999999999 1.0000000001 1.0000000002 0.9999999997 1.0000000004 1.0000000010 0.9999999994 1.0000000007 1.0000000003 1.0000000000 1.0000000002 1.0000000000 1.0000000000 0.9999999999 0.9999999999 1.0000000001 1.0000000003 0.9999999999 1.0000000000 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000002 -0.0000000002 -0.0000000002 0.0000000000 0.0000000000 0.0000000002 0.0000000001 0.0000000003 -0.0000000003 0.0000000000 -0.0000000003 1.0000000016 -0.0000000005 -0.0000000036 -0.0000000014 0.0000000000 -0.0000000005 0.0000000002 0.0000000002 0.0000000002 0.0000000002 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000014 0.0000000001 0.0000000000 0.0000000002 -0.0000000002 0.0000000000 0.0000000000 0.0000000002 -0.0000000001 -0.0000000001 0.0000000003 0.0000000000 -0.0000000011 0.0000000008 0.0000000000 0.0000000004 -0.0000000020 -0.0000000001 0.0000000001 -0.0000000001 0.0000000000 -0.0000000001 -0.0000000002 0.0000000000 -0.0000000002 -0.0000000004 0.0000000004 -0.0000000003 PES full grad-metric norm 0.00217676941 metric norm of rsel befor normalization 2.28789536 rgeq(I,I) is -0.1125573081 -0.1277876898 0.0208663024 -0.2647687861 -0.0937763756 -0.1245422902 0.1283636983 -0.0470594979 -0.1186691380 -0.0242002924 -0.0191032598 -0.1785219437 0.1862830225 -0.0088676912 -0.0895961523 -0.0167035454 -0.0194605182 -0.0830015903 0.0014763589 -0.0928452819 -0.1725262120 -0.0517668843 -0.0172729618 -0.1181581051 -0.0030854256 -0.0032906728 -0.1723728528 -0.0039546613 -0.0072678626 -0.0841567751 -0.0197507676 0.0962252906 -0.1103897825 0.0447938734 -0.0743132039 -0.1082407031 0.0047872128 -0.0774859251 -0.1123818687 -0.0536192190 -0.0030025117 -0.1067033121 0.0474738580 0.0066217543 -0.0953912512 0.0028734305 -0.0228012503 -0.1232756556 -0.0444673378 0.0118710419 -0.1712764016 0.0029775724 0.0056960922 -0.1245782706 -0.0407570049 -0.1135487468 -0.1472189658 projected rgnorm 2.50691227E-06 tang is -0.0002344835 -0.0014660855 0.0034545564 0.0003146964 0.0026413710 0.0002597380 -0.0025399899 -0.0007245347 0.0002391092 -0.0013712757 0.0035887730 -0.0004111187 0.0044024384 -0.0072860917 -0.0042456214 -0.0213409467 0.0781939897 0.0033597540 -0.0050725463 -0.1659754269 -0.0002938222 -0.0016228484 -0.1693960078 0.0013543647 0.0007008726 -0.1651177425 -0.0011545656 0.0031196410 -0.0041413718 -0.0000760850 -0.0095443621 -0.1692423838 0.0002238227 -0.0039637190 -0.0066150167 0.0006560399 0.0083394578 -0.0052593683 0.0017988921 -0.0083102348 -0.0079448570 -0.0011069350 0.0000740832 -0.1839694966 -0.0004406167 0.0026454219 -0.0150935631 -0.0001397010 0.0013597842 0.0003768456 -0.0009577470 -0.0013948795 0.0287153315 -0.0000100745 0.0002870466 -0.0009538437 0.0013008630 -0.0031467168 tang*gmat*told is -0.999853415 tcov is -0.0010026802 -0.0026192756 -0.0070898490 -0.0013481363 -0.0065303001 -0.0263414139 0.0183582607 0.1923888574 -0.1048635809 0.1000179282 -0.3010680186 0.1608422854 0.2767488535 0.3561626754 0.0829459721 -0.9112976900 -0.6481463410 0.1689570077 2.1132842396 1.9556480308 0.0514366624 -0.0496142038 0.9676643575 0.0033815563 -0.2649508072 0.0015287924 -0.0367586285 -0.2429831453 -0.5028506326 -0.1706180678 0.3215611485 -0.1126472537 -0.0041040418 -0.0895258663 0.1831169936 -0.0032848480 -0.1627010575 0.2796426572 -0.0404297030 0.0169890653 0.2325772596 0.1004557998 -0.2009978016 2.5786001607 0.1049456938 0.5137301910 1.5009711154 -0.0221727936 -0.1571635209 0.4946988856 -0.0390208912 -0.0644994206 0.6635580756 0.0499956322 -0.0090341785 0.6764924840 0.0921841419 0.2776174217 Convergence (no ERROR) - go to next Pred, LA= 24 Energy at pes(x*) = -4.92629306E+02 ch2 1.08272268 cc3 1.50590588 cch3 108.501976 oc4 1.23093724 occ4 121.060506 hc5 1.08079889 hcc5 109.242533 dih5 -53.0721582 hc6 1.08043901 hcc6 113.338351 dih6 -175.30553 nc7 1.35425385 ncc7 115.775578 dih7 -114.263387 cn8 1.46211773 cnc8 126.389657 dih8 175.282534 cc9 1.53064953 ccn9 109.7698 dih9 89.8010852 oc10 1.23321429 occ10 118.136076 dih10 70.7119174 hc11 1.08150943 hcn11 104.771411 dih11 -160.119633 hn12 0.991630329 hnc12 117.959369 dih12 -12.5830456 cc13 1.52851098 ccn13 113.778208 dih13 -42.8743571 hc14 1.08230769 hcc14 109.133277 dih14 -54.8786735 hc15 1.08320718 hcc15 109.607076 dih15 -173.146466 hc16 1.07721196 hcc16 112.827012 dih16 64.256484 nc17 1.34297216 ncc17 118.717304 dih17 -110.201928 cn18 1.45379801 cnc18 122.770159 dih18 184.134114 hc19 1.08300932 hcn19 110.449985 dih19 120.295816 hn20 0.990892011 hnc20 119.063935 dih20 8.09701493 hc21 1.0768765 hcn21 108.621627 dih21 0.725142489 hc22 1.08057039 hcn22 110.811404 new step of NewtonTrajectory: Predictor energy before predictor -492.629306 in a.u. absolute in kcal to global Min: 4.93153918 guess point of predictor ch2 1.0826839568 cc3 1.5056144448 cch3 108.5430801887 oc4 1.2318484323 occ4 120.9689311759 hc5 1.0808434308 hcc5 109.1857382712 dih5 -53.0214415369 hc6 1.0804668717 hcc6 113.3454162105 dih6 -175.1914910343 nc7 1.3532838027 ncc7 115.9511339781 dih7 -114.5354894186 cn8 1.4631580140 cnc8 126.4517502843 dih8 175.2461876969 cc9 1.5302997883 ccn9 110.3803269638 dih9 88.0912882271 oc10 1.2332869251 occ10 118.2235873446 dih10 78.6128122368 hc11 1.0811167750 hcn11 104.8608103210 dih11 -161.3463007890 hn12 0.9916386762 hnc12 117.9200308467 dih12 -11.1883105912 cc13 1.5294153907 ccn13 113.6690002454 dih13 -43.9472434704 hc14 1.0824224525 hcc14 109.2155009673 dih14 -55.2244531492 hc15 1.0831806950 hcc15 109.5646592093 dih15 -173.5531704335 hc16 1.0774288852 hcc16 112.6745615537 dih16 64.1451712377 nc17 1.3427878710 ncc17 118.5231944016 dih17 -102.4816959967 cn18 1.4535514525 cnc18 122.7720997213 dih18 183.6560531342 hc19 1.0829689780 hcn19 110.4683321988 dih19 120.3473495713 hn20 0.9918677964 hnc20 118.9713597392 dih20 7.0669062085 hc21 1.0769354625 hcn21 108.6698346883 dih21 0.7582908684 hc22 1.0809810496 hcn22 110.7953836893 Node 25 ITall 74 30 25 0.000100000012 74 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 25 svd of hessian smallest SVD of hessian is 0.000377528616 Product of SVD of hessian is 2.89724164E-37 vector of singular values of hessian 1.1562485995 1.1658503082 0.8452931201 0.8236340029 0.7356564918 0.7034064256 0.6020319615 0.5627043695 0.5396486414 0.5409385365 0.5185973586 0.5031485895 0.4950082707 0.4721187714 0.4656476444 0.4232426706 0.4133388369 0.4065518500 0.4096714240 0.3989618362 0.3934589860 0.3941978585 0.3842957744 0.3762035310 0.3802189449 0.3803543953 0.3687149041 0.3605149520 0.3563661301 0.3533382285 0.3524964757 0.3292389149 0.3027845464 0.2963321730 0.2835135207 0.2389962650 0.2767352386 0.2607501117 0.2640070472 0.2678677535 0.2667740361 0.2106859360 0.2079623893 0.2032565425 0.1909330092 0.1807058387 0.1487967386 0.1376714181 0.1422551576 0.1019843958 0.0829618887 0.0672751369 0.0516599480 0.0257343303 0.0285932267 0.0003775286 0.0048129282 0.0099578547 0.0120325078 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00986656207 Product of SVD of ginv(i,i) is 1.01269666E-13 vector of singular values 2.6629545506 2.1660280351 1.6547683599 0.7951215874 0.3267551900 6.6345579075 5.3343756936 5.1566840231 4.0959351348 3.8460592757 3.6304992609 3.4617716853 3.2175413326 3.1198621563 2.9864096413 2.9244550247 2.6381389108 2.6724684167 2.3223332202 2.2188265150 1.9538537294 1.7393618825 1.5418295346 1.3995227208 1.1269646902 0.9926570648 0.9309926649 0.9000136674 0.7122209601 0.6818369570 0.6617550671 0.6162871250 0.5244801794 0.4935236749 0.4439464189 0.4275232748 0.4134813817 0.3975902760 0.3063186004 0.2962444458 0.2821474951 0.2585783949 0.2524460871 0.2414163025 0.2424592809 0.1998265947 0.1920478238 0.1756483860 0.1633581385 0.1238373504 0.0982869459 0.0851925779 0.0761195385 0.0519880889 0.0309696621 0.0213166728 0.0098665621 0.0112089188 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 25 ITall = 74+ 0 X is 1.0826839568 1.5056144448 108.5430801887 1.2318484323 120.9689311759 1.0808434308 109.1857382712 -53.0214415369 1.0804668717 113.3454162105 -175.1914910343 1.3532838027 115.9511339781 -114.5354894186 1.4631580140 126.4517502843 175.2461876969 1.5302997883 110.3803269638 88.0912882271 1.2332869251 118.2235873446 78.6128122368 1.0811167750 104.8608103210 -161.3463007890 0.9916386762 117.9200308467 -11.1883105912 1.5294153907 113.6690002454 -43.9472434704 1.0824224525 109.2155009673 -55.2244531492 1.0831806950 109.5646592093 -173.5531704335 1.0774288852 112.6745615537 64.1451712377 1.3427878710 118.5231944016 -102.4816959967 1.4535514525 122.7720997213 183.6560531342 1.0829689780 110.4683321988 120.3473495713 0.9918677964 118.9713597392 7.0669062085 1.0769354625 108.6698346883 0.7582908684 1.0809810496 110.7953836893 IFLAG is 0 told is read 0.0002344835 0.0014660855 -0.0034545564 -0.0003146964 -0.0026413710 -0.0002597380 0.0025399899 0.0007245347 -0.0002391092 0.0013712757 -0.0035887730 0.0004111187 -0.0044024384 0.0072860917 0.0042456214 0.0213409467 -0.0781939897 -0.0033597540 0.0050725463 0.1659754269 0.0002938222 0.0016228484 0.1693960078 -0.0013543647 -0.0007008726 0.1651177425 0.0011545656 -0.0031196410 0.0041413718 0.0000760850 0.0095443621 0.1692423838 -0.0002238227 0.0039637190 0.0066150167 -0.0006560399 -0.0083394578 0.0052593683 -0.0017988921 0.0083102348 0.0079448570 0.0011069350 -0.0000740832 0.1839694966 0.0004406167 -0.0026454219 0.0150935631 0.0001397010 -0.0013597842 -0.0003768456 0.0009577470 0.0013948795 -0.0287153315 0.0000100745 -0.0002870466 0.0009538437 -0.0013008630 0.0031467168 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = 0.288822064 energy= -492.630134 gradient is 0.0000083000 -0.0000671000 -0.0000191000 0.0004930000 -0.0010792000 -0.0001154000 -0.0001094000 -0.0001289000 -0.0001073000 0.0000114000 -0.0007387000 -0.0007964000 -0.0033181000 0.0020293000 0.0007085000 0.0049444000 0.0005368000 0.0003282000 0.0114196000 0.0024707000 0.0001036000 -0.0009807000 0.0014231000 0.0001759000 -0.0000433000 0.0006352000 -0.0000453000 -0.0006523000 -0.0019594000 -0.0005440000 -0.0018589000 0.0063244000 -0.0001430000 -0.0001459000 0.0004809000 -0.0001398000 0.0000830000 -0.0000221000 0.0006757000 -0.0017567000 0.0006595000 -0.0004791000 0.0020977000 -0.0074707000 -0.0001108000 -0.0017595000 0.0035992000 0.0001126000 0.0000320000 -0.0000620000 0.0006384000 0.0001051000 -0.0014813000 0.0000542000 0.0003510000 0.0002306000 -0.0010586000 0.0000966000 Diag of Hessian is 0.3778592000 0.3323844000 0.2557112000 0.8058519000 0.6402000000 0.3823136000 0.2582543000 0.2015852000 0.3803607000 0.2732399000 0.1924505000 0.5238407000 0.6861421000 0.1472170000 0.3809232000 0.5270962000 0.0658583000 0.3096895000 0.3892342000 0.4030368000 0.8040746000 0.6670741000 0.1554463000 0.3746573000 0.3361521000 0.2788855000 0.5412176000 0.3305973000 0.0402273000 0.3166075000 0.5109719000 0.3874312000 0.3766581000 0.2641709000 0.2095692000 0.3743587000 0.2694544000 0.2117030000 0.3910177000 0.2729460000 0.2138057000 0.5565586000 0.7048758000 0.1311965000 0.3902544000 0.4391684000 0.0522959000 0.3716510000 0.2985740000 0.2106953000 0.5426260000 0.3217328000 0.0425174000 0.3933735000 0.2936182000 0.2182767000 0.3765852000 0.2942803000 PES Cartesian grad norm 0.0177708055 projected Cart. grad norm 0.0169022929 ( point ) in bohr,radian 2.0459767413 2.8451997613 1.8944341295 2.3278568279 2.1113061416 2.0424986503 1.9056506291 -0.9253987290 2.0417870565 1.9782507049 -3.0576683400 2.5573364853 2.0237290593 -1.9990214007 2.7649687120 2.2069993874 3.0586229769 2.8918483131 1.9265001349 1.5374830219 2.3305751861 2.0633908527 1.3720524078 2.0430151961 1.8301663964 -2.8160241847 1.8739260470 2.0580927923 -0.1952728576 2.8901770434 1.9838983117 -0.7670240957 2.0454825697 1.9061700861 -0.9638485351 2.0469154407 1.9122640470 -3.0290742513 2.0360460924 1.9665420824 1.1195444374 2.5375020433 2.0686199823 -1.7886430182 2.7468149366 2.1427773697 3.2054028184 2.0465153535 1.9280361161 2.1004574961 1.8743590215 2.0764419430 0.1233407813 2.0351136584 1.8966464129 0.0132346723 2.0427587122 1.9337442414 ginv I,I is 1.9999999426 2.0000000387 0.8341040407 1.9999998747 0.7715238265 2.0000000103 0.8395715614 1.7638020228 2.0000001791 0.8632327892 1.0760639461 1.9999998897 0.6731583599 1.1171159659 2.0000000276 0.7354717639 0.7430409282 2.0000000550 0.5878697353 1.2982467741 1.9999999115 0.7477095078 1.2256112530 1.9999999162 0.8315791595 1.0617422245 2.0000001872 1.0707682153 2.1315845668 1.9999998874 0.6015119457 1.7088866661 1.9999999822 0.8287875456 1.3533021500 2.0000001592 0.8299840887 0.8461356652 1.9999998575 0.8529048890 1.3984300586 2.0000000618 0.6799136705 0.9943141391 2.0000000268 0.7310095827 0.6921930977 1.9999998811 0.8670200468 1.2393871133 1.9999999424 1.0835709422 2.2904279856 2.0000001960 0.8625013197 1.9384973501 1.9166639608 0.8550261732 gmat I,I is 0.5848974046 0.8644006023 1.8087653736 0.6204631218 1.8810494132 0.8442018383 2.7676709159 2.0896301049 0.8011722340 2.7285593012 1.7040585927 1.4225366946 17.4311714803 3.1162443948 2.3243353410 23.4346220118 15.6914998472 4.4893868924 65.6216810110 31.2677879744 0.9413513578 4.8085489871 3.6970016701 0.9487146393 3.7577769567 3.4253023326 0.9343048769 3.1590772568 2.4551259249 2.8451178677 29.7670780282 25.0099028143 0.9280589896 3.6167380441 3.1625450715 0.9094029028 3.6337328426 3.2383585594 0.8754507918 3.8516577268 3.1875582205 2.8200242339 38.5736250526 21.4455330987 3.1785922567 17.2788165310 19.7492064833 0.8772213038 3.6685417500 3.0216299144 0.9154842260 3.3065764138 2.4113228730 0.8361037243 3.7853297989 3.1557687176 0.9593743938 4.0990374794 ginv*gmat I,I is 1.0000000001 1.0000000000 1.0000000000 1.0000000000 1.0000000001 1.0000000001 1.0000000001 0.9999999998 1.0000000000 0.9999999999 1.0000000001 0.9999999999 0.9999999990 1.0000000000 0.9999999999 0.9999999990 0.9999999988 1.0000000002 1.0000000010 1.0000000023 0.9999999999 1.0000000000 1.0000000001 1.0000000000 1.0000000000 1.0000000000 1.0000000001 1.0000000000 1.0000000001 1.0000000002 0.9999999989 1.0000000003 0.9999999999 0.9999999998 0.9999999998 1.0000000000 1.0000000002 1.0000000001 1.0000000000 1.0000000001 1.0000000004 0.9999999999 1.0000000013 0.9999999997 0.9999999997 1.0000000017 0.9999999982 0.9999999998 0.9999999998 1.0000000001 1.0000000001 0.9999999997 1.0000000002 0.9999999999 1.0000000002 1.0000000001 1.0000000000 1.0000000002 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 0.0000000004 -0.0000000001 0.0000000004 -0.0000000001 0.0000000004 0.0000000019 -0.0000000003 0.0000000001 -0.0000000018 0.9999999988 0.0000000001 0.0000000015 -0.0000000011 0.0000000000 0.0000000000 0.0000000004 0.0000000001 0.0000000001 0.0000000001 0.0000000002 0.0000000001 0.0000000003 -0.0000000002 0.0000000002 0.0000000001 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 -0.0000000002 0.0000000001 0.0000000003 -0.0000000015 0.0000000013 0.0000000001 0.0000000013 0.0000000009 0.0000000000 -0.0000000002 0.0000000003 0.0000000000 -0.0000000001 0.0000000003 -0.0000000001 0.0000000002 0.0000000003 0.0000000000 0.0000000000 PES full grad-metric norm 0.00437080606 metric norm of rsel befor normalization 2.2441684 rgeq(I,I) is -0.1128292391 -0.1279373073 0.0209180278 -0.2641536366 -0.0928338768 -0.1246134820 0.1280545162 -0.0471296943 -0.1185694408 -0.0238041552 -0.0187927052 -0.1798620808 0.1845036395 -0.0081961827 -0.0896821914 -0.0178556547 -0.0191451913 -0.0854973150 0.0011874315 -0.0936278181 -0.1714529746 -0.0552201828 -0.0145010186 -0.1187086090 -0.0023739691 -0.0027674401 -0.1720398800 -0.0032248266 -0.0057374438 -0.0839407275 -0.0210031269 0.0968993384 -0.1101245629 0.0450689099 -0.0749510643 -0.1084449948 0.0048459914 -0.0771321294 -0.1123613527 -0.0537004977 -0.0033225170 -0.1074499533 0.0514580095 0.0052541742 -0.0954098379 0.0027927200 -0.0226632967 -0.1232655970 -0.0443600601 0.0113940262 -0.1702435759 0.0031476783 0.0051898171 -0.1245680111 -0.0404881728 -0.0981465966 -0.1372516095 rgrad is 0.0000158410 0.0002570097 0.0013432388 -0.0009520973 -0.0001492201 0.0003269946 0.0007017661 -0.0001092954 -0.0001229351 0.0003227525 -0.0007062366 0.0004984191 0.0000196304 -0.0002683521 0.0008484770 0.0010275546 -0.0001380281 0.0003463230 -0.0001133408 0.0007185395 -0.0013045300 0.0020516664 0.0001385399 0.0005457746 0.0011624662 0.0006019345 -0.0002092142 0.0000062645 0.0013948318 -0.0007120031 0.0006336763 0.0001113805 -0.0001242279 0.0000896063 -0.0001643704 -0.0000280896 0.0002238724 0.0003440009 -0.0004367608 0.0001432192 -0.0014216324 0.0008202809 -0.0002135288 -0.0004586851 0.0003090150 0.0003329209 -0.0000455441 0.0001162497 0.0010250503 0.0012769380 -0.0003445075 0.0007188804 -0.0002098766 0.0000658706 0.0006950542 -0.0005443977 -0.0000155839 projected rgnorm 0.00503917378 tang is -0.0002370023 -0.0014402891 0.0035987743 0.0004938925 0.0018010097 0.0002981177 -0.0028983189 -0.0000306261 0.0002460202 -0.0011256235 0.0047045316 -0.0006754731 0.0047893398 -0.0073536509 -0.0026130996 -0.0202512760 0.0836315777 0.0029213503 -0.0102556659 -0.1652463651 -0.0000588198 -0.0028676451 -0.1576683075 0.0008095429 0.0006521109 -0.1673429355 -0.0010716589 0.0047645911 0.0097107638 -0.0009397950 -0.0080958114 -0.1697790167 0.0002996800 -0.0041008093 -0.0284941580 0.0005300718 0.0081137100 -0.0279118361 0.0018897937 -0.0070652632 -0.0305023085 -0.0018180659 0.0007287520 -0.1629619370 -0.0010313472 0.0030738572 -0.0236445240 -0.0002655794 0.0017971292 0.0013446476 -0.0009440290 -0.0018309565 0.0305022337 -0.0001089388 0.0009589419 -0.0013807022 0.0003303146 -0.0044555706 tang*gmat*told is -0.990204946 tcov is -0.0010007616 -0.0022621690 -0.0068140743 -0.0011540610 -0.0051445286 -0.0654999025 0.0821190395 0.2361185384 -0.0947938612 0.0639263157 -0.3693913086 0.0927497993 -0.0546826939 0.4355837221 0.1012215764 -0.5001958770 -1.0075635463 0.2403511856 2.9797117137 2.0299464707 0.0487261852 -0.0122115518 0.8643265810 -0.0179280655 -0.2551025707 -0.0339520594 -0.0336075316 -0.2485902693 -0.5363390295 -0.2051439964 0.0137048088 0.2337796025 -0.0134879172 -0.1065387411 0.2927999032 -0.0270389269 -0.1517535407 0.2953823990 -0.0169753254 -0.0306611173 0.2649202302 0.0888724032 0.1909312778 2.0015862848 0.1284080247 0.2831791146 1.8521742106 -0.0021716421 -0.1582893154 0.4268978650 -0.0401420547 -0.0181131218 0.6134971888 0.0534429471 0.0081095502 0.6744968323 -0.0099117814 0.3414264241 delta von pred-step 0.513189306 step-norm of corrector 0.813330234 dstep is 0.0002621343 0.0018536105 -0.0035468970 -0.0023026358 -0.0001686051 -0.0002950242 0.0030017824 -0.0010322784 -0.0002651687 0.0010270402 -0.0057816148 0.0027012670 -0.0069473649 0.0101419803 0.0008770900 0.0161368137 -0.0674491341 -0.0009940852 -0.0055977494 0.1750728642 -0.0000886478 -0.0005018483 -0.0071143174 -0.0000091094 -0.0024941261 0.1669244065 0.0010138651 -0.0029692547 -0.0301753175 -0.0012536574 0.0088376867 0.1657992902 -0.0003205291 0.0015078020 0.0325981623 -0.0004270785 -0.0059231732 0.0334321085 -0.0020533286 0.0095807662 0.0290694956 0.0023543149 0.0043465316 0.0062403781 0.0024739997 -0.0016999430 0.0166448070 0.0004074540 -0.0024855767 -0.0035837809 -0.0011728127 0.0028861719 -0.0183299090 0.0002708065 -0.0028603222 0.0017268863 0.0017577208 0.0058929914 dNewtonStep norm whould be: 2.61176982 +++++++++++++++++++++++++++++++++++++++ Step LA = 25 svd of hessian smallest SVD of hessian is 0.000452133115 Product of SVD of hessian is 8.96725812E-37 vector of singular values of hessian 1.1791192880 1.1626132993 0.8420781640 0.8312432938 0.7414582664 0.7053913942 0.5995028626 0.5631148200 0.5422567726 0.5372540710 0.5142278179 0.5048788583 0.4939516021 0.4698658289 0.4643600854 0.4260721010 0.4136853071 0.4062273259 0.4100108839 0.3980016856 0.3932459952 0.3936153348 0.3847782713 0.3765665753 0.3800823722 0.3796782306 0.3680211286 0.3284562141 0.3606129564 0.3552030851 0.3528026133 0.3519856682 0.3034710738 0.3001217034 0.2816362543 0.2774492852 0.2401446087 0.2597155745 0.2669656812 0.2635058252 0.2650371653 0.2097397243 0.2066021269 0.2028538268 0.1883606088 0.1813599509 0.1373432499 0.1470889097 0.1423014418 0.0998229344 0.0828205104 0.0680386369 0.0535426037 0.0285293346 0.0256155695 0.0128181002 0.0097990696 0.0004521331 0.0026339906 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00879290681 Product of SVD of ginv(i,i) is 1.4572442E-14 vector of singular values 2.6615405684 2.1656016602 1.6564209135 0.7942250428 0.3265734984 6.9101780906 5.3188430422 5.0152077409 4.0922074811 3.8148513878 3.6413745868 3.4365291818 3.2000438189 3.0777694926 2.9666982528 2.8184974661 2.6485703180 2.6718204702 2.3164773273 2.1906553614 1.9237506284 1.7204935641 1.5403457894 1.3859360153 1.1258444043 0.9316097808 0.9017586994 0.8820806660 0.7038290070 0.6718821842 0.6537344557 0.5623179831 0.5066003220 0.4914694942 0.4281968315 0.4134629929 0.3990717204 0.3084881635 0.2999421201 0.2762495871 0.2601832246 0.2627224334 0.2510901044 0.2421464972 0.2116611055 0.2008251573 0.1750391335 0.1631211259 0.1272136395 0.1209058546 0.0944085694 0.0802948458 0.0680412560 0.0486747136 0.0306925041 0.0087929068 0.0117189631 0.0194678652 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 25 ITall = 74+ 1 X is 1.0828226723 1.5065953329 108.3398579624 1.2306299303 120.9592708175 1.0806873107 109.3577277323 -53.0805867345 1.0803265505 113.4042612772 -175.5227531587 1.3547132512 115.5530792929 -113.9543967519 1.4636221499 127.3763216023 171.3816369793 1.5297737412 110.0595995478 98.1222244539 1.2332400147 118.1948335548 78.2051918770 1.0811119545 104.7179074223 -151.7822367999 0.9921751904 117.7499050814 -12.9172289302 1.5287519840 114.1753623923 -34.4476438964 1.0822528358 109.3018916586 -53.3567160277 1.0829546948 109.2252863850 -171.6376517180 1.0763423108 113.2234990240 65.8107306488 1.3440337204 118.7722323161 -102.1241486679 1.4548606364 122.6747001640 184.6097303272 1.0831845933 110.3259191466 120.1420140492 0.9912471708 119.1367252070 6.0166797815 1.0770787671 108.5059502979 0.8572341645 1.0819111951 111.1330272229 told is read 0.0002370023 0.0014402891 -0.0035987743 -0.0004938925 -0.0018010097 -0.0002981177 0.0028983189 0.0000306261 -0.0002460202 0.0011256235 -0.0047045316 0.0006754731 -0.0047893398 0.0073536509 0.0026130996 0.0202512760 -0.0836315777 -0.0029213503 0.0102556659 0.1652463651 0.0000588198 0.0028676451 0.1576683075 -0.0008095429 -0.0006521109 0.1673429355 0.0010716589 -0.0047645911 -0.0097107638 0.0009397950 0.0080958114 0.1697790167 -0.0002996800 0.0041008093 0.0284941580 -0.0005300718 -0.0081137100 0.0279118361 -0.0018897937 0.0070652632 0.0305023085 0.0018180659 -0.0007287520 0.1629619370 0.0010313472 -0.0030738572 0.0236445240 0.0002655794 -0.0017971292 -0.0013446476 0.0009440290 0.0018309565 -0.0305022337 0.0001089388 -0.0009589419 0.0013807022 -0.0003303146 0.0044555706 Cartesian Rs * told = 0.290029182 energy= -492.628176 gradient is 0.0000273000 -0.0000010000 -0.0000026000 0.0002041000 -0.0003875000 -0.0001874000 -0.0002350000 -0.0002983000 -0.0001797000 0.0002622000 -0.0012398000 -0.0005530000 -0.0038251000 0.0019390000 0.0000868000 0.0026094000 -0.0009008000 0.0008565000 0.0107920000 0.0067274000 0.0000307000 0.0002173000 0.0001678000 -0.0002397000 -0.0006811000 0.0000886000 0.0000310000 -0.0006499000 -0.0029572000 -0.0003458000 -0.0034597000 0.0040354000 0.0000058000 -0.0002231000 0.0011698000 -0.0002970000 0.0000559000 0.0000496000 0.0001027000 -0.0006479000 0.0000744000 0.0000753000 0.0047031000 -0.0040794000 0.0006532000 -0.0022627000 0.0046934000 0.0002599000 -0.0001614000 -0.0006263000 -0.0000330000 0.0003337000 -0.0002959000 0.0001540000 0.0000531000 0.0007325000 -0.0002734000 0.0010751000 Diag of Hessian is 0.3775312000 0.3311069000 0.2557332000 0.8111974000 0.6391420000 0.3826208000 0.2579990000 0.2011468000 0.3806596000 0.2731924000 0.1923577000 0.5204420000 0.6916344000 0.1428019000 0.3811037000 0.5513541000 0.0621674000 0.3084622000 0.3833898000 0.3952389000 0.8047496000 0.6700049000 0.1552350000 0.3738887000 0.3377558000 0.2817373000 0.5392509000 0.3317414000 0.0425743000 0.3171050000 0.5324735000 0.3693081000 0.3772915000 0.2649485000 0.2092917000 0.3746135000 0.2713266000 0.2123594000 0.3933778000 0.2728378000 0.2076170000 0.5525746000 0.6985939000 0.1343365000 0.3875685000 0.4440044000 0.0542618000 0.3712516000 0.2993095000 0.2113121000 0.5445053000 0.3183336000 0.0411365000 0.3930880000 0.2944819000 0.2190548000 0.3746169000 0.2945188000 PES Cartesian grad norm 0.0173121153 projected Cart. grad norm 0.0161679644 ( point ) in bohr,radian 2.0462388757 2.8470533717 1.8908872326 2.3255541922 2.1111375366 2.0422036259 1.9086524114 -0.9264310074 2.0415218878 1.9792777451 -3.0634499548 2.5600377522 2.0167816945 -1.9888794204 2.7658458020 2.2231362010 2.9911738427 2.8908542279 1.9209023855 1.7125558861 2.3304865383 2.0628890044 1.3649380904 2.0430060867 1.8276722703 -2.6490997782 1.8749399122 2.0551235376 -0.2254481751 2.8889233861 1.9927359984 -0.6012248055 2.0451620405 1.9076778881 -0.9312503727 2.0464883621 1.9063408739 -2.9956421429 2.0339927638 1.9761228486 1.1486139330 2.5398563581 2.0729665139 -1.7824026401 2.7492889363 2.1410774268 3.2220476254 2.0469228075 1.9255505394 2.0968737151 1.8731862088 2.0793281149 0.1050108722 2.0353844649 1.8937860907 0.0149615586 2.0445164329 1.9396372327 ginv I,I is 1.9999998899 1.9999998682 0.8324198475 1.9999997919 0.7719422859 1.9999999206 0.8403058563 1.7684843782 2.0000000094 0.8632889874 1.0772980899 1.9999999808 0.6702695350 1.1110016889 2.0000000586 0.7380746128 0.7637902862 1.9999999339 0.5865568247 1.2429739080 2.0000000577 0.7478242689 1.2223323086 2.0000000937 0.8305356067 1.1126841712 2.0000001348 1.0681017076 2.1019378255 2.0000001139 0.6035877082 1.8233905461 1.9999999824 0.8296928670 1.3758205322 2.0000002862 0.8285738936 0.8472680958 2.0000002093 0.8572794313 1.4152485000 2.0000000105 0.6804655269 0.9970748085 1.9999998313 0.7292639955 0.6922410837 1.9999997964 0.8653884689 1.2356972816 2.0000000549 1.0847076570 2.3111964484 1.9999998936 0.8608088058 1.9264635020 1.0501068919 0.8640518598 gmat I,I is 0.5844488325 0.8643507219 1.8132028465 0.6203233648 1.8800600131 0.8435389979 2.7741496510 2.1138969416 0.8030861459 2.7328486292 1.7217305928 1.4502460712 17.6946217849 3.1476412058 2.3186192471 23.1398520378 16.2773180233 4.9601089418 71.4542370336 31.4670830272 0.9415600212 4.9800907687 3.8066996972 0.9606261424 3.7730564451 3.5100350437 0.9330351714 3.1780953319 2.4839823459 2.8859292278 29.8080915334 26.8414037576 0.9441522528 3.6349692308 3.1521296495 0.9087675852 3.6333928827 3.3867121463 0.8821053028 3.8540160316 3.1537619875 3.5065660991 39.1929119298 22.4820642395 4.3654811235 17.9520934249 20.4003832790 0.8910845152 3.7962215525 3.3307195317 0.9174730687 3.3322822598 2.4814158312 0.8481791452 3.8915468208 3.4495501571 7.0159054049 5.2620769992 ginv*gmat I,I is 0.9999999999 0.9999999999 1.0000000000 1.0000000000 1.0000000001 1.0000000001 0.9999999999 1.0000000001 1.0000000001 0.9999999999 1.0000000000 1.0000000000 0.9999999991 1.0000000005 1.0000000001 0.9999999996 0.9999999988 1.0000000004 1.0000000010 1.0000000013 1.0000000000 1.0000000003 0.9999999998 1.0000000000 1.0000000001 1.0000000001 1.0000000000 1.0000000001 1.0000000001 0.9999999998 0.9999999988 1.0000000006 1.0000000001 0.9999999998 1.0000000000 1.0000000001 1.0000000002 0.9999999998 1.0000000000 1.0000000005 1.0000000002 1.0000000000 1.0000000001 1.0000000001 0.9999999999 0.9999999990 0.9999999997 0.9999999999 0.9999999999 1.0000000002 1.0000000000 0.9999999998 0.9999999996 0.9999999999 0.9999999998 0.9999999998 1.0000000000 1.0000000007 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000002 0.0000000001 0.0000000001 -0.0000000002 -0.0000000003 -0.0000000001 -0.0000000012 0.0000000002 0.0000000003 0.0000000011 0.9999999988 0.0000000001 0.0000000042 -0.0000000008 -0.0000000001 0.0000000001 -0.0000000003 0.0000000000 -0.0000000003 0.0000000000 -0.0000000001 -0.0000000003 0.0000000002 -0.0000000002 0.0000000003 0.0000000018 -0.0000000002 0.0000000000 0.0000000002 -0.0000000001 -0.0000000003 -0.0000000002 0.0000000001 -0.0000000002 0.0000000001 0.0000000001 -0.0000000002 -0.0000000021 0.0000000000 0.0000000001 0.0000000015 0.0000000001 0.0000000000 0.0000000000 0.0000000001 0.0000000001 -0.0000000001 -0.0000000001 0.0000000003 0.0000000002 -0.0000000004 0.0000000001 PES full grad-metric norm 0.00309996676 metric norm of rsel befor normalization 2.2722584 rgeq(I,I) is -0.1114709897 -0.1274474559 0.0212509654 -0.2631556778 -0.0945333990 -0.1243865863 0.1277004120 -0.0467028946 -0.1188048864 -0.0242709910 -0.0194285438 -0.1780432734 0.1894905633 -0.0109121206 -0.0865558853 -0.0263427096 -0.0212598855 -0.0860657724 0.0015616938 -0.0937779457 -0.1714530148 -0.0560743764 -0.0146850745 -0.1197609163 -0.0019232284 -0.0024845594 -0.1722081974 0.0014766657 -0.0044628670 -0.0831058438 -0.0201935048 0.0974446538 -0.1102835036 0.0443538868 -0.0750002219 -0.1088564708 0.0061216570 -0.0775560697 -0.1135743542 -0.0546343188 -0.0031687754 -0.1062377520 0.0525582063 0.0049147659 -0.0948472048 0.0064182604 -0.0225611517 -0.1230058216 -0.0446150205 0.0096109338 -0.1707802051 0.0001646172 0.0032410654 -0.1244357885 -0.0400366895 -0.1114376056 -0.1542827180 projected rgnorm 0.0022661568 tang is -0.0002555553 -0.0011935670 0.0030602376 0.0005860019 0.0020285866 0.0002428235 -0.0022208842 -0.0005630563 0.0002510923 -0.0012637222 0.0029541578 -0.0011439542 0.0027954739 -0.0051668663 -0.0035312469 -0.0169774989 0.0819947362 0.0025954743 -0.0077527076 -0.1649364083 0.0004637313 -0.0049343097 -0.1844594643 0.0009263393 -0.0022183832 -0.1689156609 -0.0010807180 0.0044693069 -0.0112052090 -0.0010001290 -0.0089785625 -0.1759350392 0.0008974351 -0.0065449995 -0.0131320826 0.0003958171 0.0087114907 -0.0109611724 0.0012586330 -0.0060144206 -0.0176132354 -0.0019693835 0.0030682868 -0.1919798152 -0.0005131748 0.0032200174 -0.0081640257 0.0000495933 0.0001147916 0.0016426428 -0.0009463209 -0.0011503423 0.0251769388 -0.0001921939 0.0006102576 0.0003415951 0.0009919071 -0.0021662714 tang*gmat*told is -0.938901626 tcov is -0.0008689998 -0.0022971111 -0.0061744247 -0.0012879845 -0.0053901776 -0.0064176413 -0.0092485718 0.1512686785 -0.1024068120 0.1030730031 -0.2544636300 0.1711393961 0.3316278980 0.3300517566 0.0733348665 -1.1091954722 -0.3948092928 0.1487886957 1.6651379116 1.7463430207 0.0512013085 -0.0721848549 1.0004426410 0.0074944234 -0.2869660691 0.0112930803 -0.0433913698 -0.2338621639 -0.5072716573 -0.1484938795 0.5312287935 -0.1678452742 -0.0002435713 -0.0619130151 0.1936485958 0.0097766154 -0.1808475552 0.3409721564 -0.0508080364 0.0415331944 0.2977450264 0.0954190823 -0.1726673519 2.7225719468 0.1129555623 0.4850040628 1.2572845288 -0.0330714712 -0.1478112237 0.4724549134 -0.0460312550 -0.0618310841 0.6637167630 0.0533005315 -0.0318109032 0.6384122729 0.1616271268 0.2788274580 delta von pred-step 0.2547849 step-norm of corrector 0.430474236 dstep is -0.0001020746 -0.0001152711 0.0007352492 0.0001877488 0.0019012666 0.0000607259 0.0004530704 -0.0007641745 0.0001501273 -0.0010254796 0.0002328914 -0.0008847349 -0.0009188758 -0.0020149006 0.0007669047 0.0016422182 0.0005207358 -0.0018298739 0.0006014397 -0.0021325274 -0.0002276152 0.0032918099 0.0753870662 -0.0008411401 0.0016220316 0.0005944077 -0.0003411147 -0.0013456970 0.0200641639 0.0003303719 0.0033013908 0.0060588485 -0.0004312986 0.0027829834 -0.0138583088 0.0000173670 -0.0024499481 -0.0154526588 0.0000646140 0.0007486562 -0.0097243294 -0.0004144304 -0.0037745123 0.0790617116 -0.0016681990 -0.0016770406 -0.0081127146 -0.0004532963 0.0024232215 0.0001314038 0.0005185241 -0.0001937108 0.0083084436 -0.0001147382 0.0008773008 -0.0032665717 -0.0033257549 -0.0037132543 dNewtonStep norm whould be: 3.80997878 +++++++++++++++++++++++++++++++++++++++ Step LA = 25 svd of hessian smallest SVD of hessian is 0.000441580377 Product of SVD of hessian is 8.33219876E-37 vector of singular values of hessian 1.1812769504 1.1583086658 0.8399823670 0.8304381265 0.7369766008 0.7069765149 0.6017107026 0.5650956342 0.5376856099 0.5415719028 0.5136948361 0.5040120333 0.4951349247 0.4699006607 0.4642743786 0.4264305236 0.4139524642 0.4063531093 0.4093271141 0.3985597542 0.3933163429 0.3944088917 0.3849091112 0.3768092097 0.3801015169 0.3805530719 0.3680092439 0.3606263450 0.3569297275 0.3528973714 0.3521101720 0.3278981784 0.3057371993 0.2995961919 0.2403657302 0.2799395315 0.2751821476 0.2583954418 0.2665074338 0.2622972880 0.2637957041 0.2105000665 0.2071156109 0.2025318571 0.1878902457 0.1805473220 0.1473225380 0.1373846597 0.1417134101 0.0997498082 0.0829731987 0.0679366791 0.0509947285 0.0282617916 0.0254832867 0.0139777987 0.0093011318 0.0004415804 0.0022522203 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00964440327 Product of SVD of ginv(i,i) is 3.38052671E-14 vector of singular values 2.6631815979 2.1655072577 1.6548120139 0.7948793804 0.3267452222 6.9329898941 5.3468138393 4.9862633375 4.0936058070 3.8230021183 3.6451439407 3.4391745043 3.2035148563 3.0799363081 2.9690358531 2.8415058754 2.6744600400 2.6479902617 2.3260988625 2.1950583448 1.9271709356 1.7241258686 1.5430831956 1.3881611908 1.1276244306 0.9293386378 0.8943108010 0.9033108821 0.7046967352 0.6722548005 0.6574545726 0.5686925673 0.5080677192 0.4936412923 0.4282495428 0.4140190806 0.3996826569 0.3080978880 0.3038696586 0.2900268393 0.2761989731 0.2604997156 0.2513174298 0.2423461339 0.2242173938 0.2014653606 0.1747247294 0.1651892353 0.1602318264 0.1270474263 0.0958619560 0.0834156624 0.0739808246 0.0518652640 0.0311056094 0.0096444033 0.0113134664 0.0200302050 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 25 ITall = 74+ 2 X is 1.0827686568 1.5065343341 108.3819846366 1.2307292827 121.0682053679 1.0807194455 109.3836867556 -53.1243707073 1.0804059944 113.3455056217 -175.5094094633 1.3542450698 115.5004315884 -114.0698420518 1.4640279783 127.4704137749 171.4114729439 1.5288054139 110.0940595030 98.0000396318 1.2331195660 118.3834403666 82.5245525995 1.0806668425 104.8108429878 -151.7481797464 0.9919946803 117.6728023230 -11.7676370215 1.5289268092 114.3645181522 -34.1004974469 1.0820246025 109.4613448591 -54.1507386305 1.0829638850 109.0849146962 -172.5230238487 1.0763765030 113.2663938648 65.2535676141 1.3438144133 118.5559686912 -97.5942462706 1.4539778638 122.5786128157 184.1449060200 1.0829447193 110.4647595141 120.1495429342 0.9915215618 119.1256263984 6.4927185351 1.0770180503 108.5562159310 0.6700733913 1.0801512819 110.9202734244 told is read 0.0002555553 0.0011935670 -0.0030602376 -0.0005860019 -0.0020285866 -0.0002428235 0.0022208842 0.0005630563 -0.0002510923 0.0012637222 -0.0029541578 0.0011439542 -0.0027954739 0.0051668663 0.0035312469 0.0169774989 -0.0819947362 -0.0025954743 0.0077527076 0.1649364083 -0.0004637313 0.0049343097 0.1844594643 -0.0009263393 0.0022183832 0.1689156609 0.0010807180 -0.0044693069 0.0112052090 0.0010001290 0.0089785625 0.1759350392 -0.0008974351 0.0065449995 0.0131320826 -0.0003958171 -0.0087114907 0.0109611724 -0.0012586330 0.0060144206 0.0176132354 0.0019693835 -0.0030682868 0.1919798152 0.0005131748 -0.0032200174 0.0081640257 -0.0000495933 -0.0001147916 -0.0016426428 0.0009463209 0.0011503423 -0.0251769388 0.0001921939 -0.0006102576 -0.0003415951 -0.0009919071 0.0021662714 Cartesian Rs * told = 0.294412875 energy= -492.628649 gradient is -0.0000006000 -0.0000405000 -0.0000155000 -0.0000196000 0.0000116000 -0.0001714000 -0.0001512000 -0.0003557000 -0.0001145000 0.0000873000 -0.0011907000 -0.0008581000 -0.0044069000 0.0026816000 0.0000478000 0.0031953000 0.0000081000 0.0004925000 0.0110355000 0.0068638000 0.0000144000 0.0001602000 -0.0003929000 -0.0003085000 -0.0005563000 -0.0000415000 -0.0001151000 -0.0008126000 -0.0027311000 -0.0003743000 -0.0030646000 0.0051659000 -0.0002003000 0.0000281000 0.0011333000 -0.0002845000 0.0000175000 -0.0003918000 0.0003326000 -0.0005478000 0.0001789000 -0.0007300000 0.0052584000 -0.0047909000 -0.0001296000 -0.0031534000 0.0043944000 0.0001487000 0.0000966000 -0.0004522000 -0.0001467000 0.0004508000 0.0000494000 0.0001287000 0.0001600000 0.0002722000 -0.0016566000 0.0001783000 Diag of Hessian is 0.3776771000 0.3312064000 0.2556410000 0.8104762000 0.6390137000 0.3825635000 0.2578940000 0.2010658000 0.3804617000 0.2737896000 0.1925594000 0.5217564000 0.6945415000 0.1423909000 0.3803645000 0.5508692000 0.0619520000 0.3097803000 0.3748172000 0.3970102000 0.8058204000 0.6716513000 0.1516953000 0.3750925000 0.3385592000 0.2809372000 0.5397328000 0.3321020000 0.0426043000 0.3168326000 0.5256334000 0.3696793000 0.3777347000 0.2643917000 0.2084127000 0.3746169000 0.2717116000 0.2124163000 0.3935035000 0.2742723000 0.2065280000 0.5541679000 0.6923148000 0.1360822000 0.3896945000 0.4435683000 0.0517071000 0.3717837000 0.2986544000 0.2106877000 0.5432706000 0.3185665000 0.0419653000 0.3931850000 0.2945802000 0.2190296000 0.3783641000 0.2929682000 PES Cartesian grad norm 0.0184125005 projected Cart. grad norm 0.0170876629 ( point ) in bohr,radian 2.0461368012 2.8469381006 1.8916224818 2.3257419411 2.1130388032 2.0422643519 1.9091054819 -0.9271951819 2.0416720150 1.9782522654 -3.0632170634 2.5591530173 2.0158628187 -1.9908943210 2.7666127067 2.2247784193 2.9916945786 2.8890243540 1.9215038252 1.7104233587 2.3302589232 2.0661808142 1.4403251566 2.0421649466 1.8292943019 -2.6485053705 1.8745987974 2.0537778406 -0.2053840112 2.8892537579 1.9960373892 -0.5951659570 2.0447307419 1.9104608715 -0.9451086815 2.0465057291 1.9038909257 -3.0110948017 2.0340573777 1.9768715048 1.1388896035 2.5394419276 2.0691920016 -1.7033409284 2.7476207374 2.1394003862 3.2139349108 2.0464695112 1.9279737609 2.0970051190 1.8737047328 2.0791344042 0.1133193158 2.0352697267 1.8946633915 0.0116949869 2.0411906780 1.9359239785 ginv I,I is 2.0000000088 2.0000000826 0.8327368607 2.0000000230 0.7723884971 1.9999998715 0.8404455658 1.7727836763 2.0000000466 0.8629100754 1.0781193129 1.9999998830 0.6703185898 1.1104932161 2.0000001139 0.7385209307 0.7653284966 2.0000000625 0.5868871273 1.2483251087 1.9999998050 0.7491632296 1.2011941221 2.0000000009 0.8313529063 1.1158847426 1.9999999816 1.0681255230 2.0994480527 1.9999999235 0.6041008817 1.8358518594 1.9999998623 0.8307394074 1.3802776504 1.9999999400 0.8277144662 0.8462484063 2.0000000032 0.8574083765 1.4234732787 1.9999999279 0.6800717999 1.0209008833 2.0000000171 0.7294008631 0.6908650711 2.0000000882 0.8668315394 1.2358772875 1.9999998698 1.0843989133 2.3011507319 1.9999999101 0.8615575242 1.9249084708 1.2488200431 0.8610313169 gmat I,I is 0.5845528998 0.8645392919 1.8123323368 0.6205923000 1.8780987424 0.8418330377 2.7649939074 2.1042754239 0.8030028230 2.7289475887 1.7173576761 1.4416634879 17.4208870382 3.1227614344 2.3123080985 22.7819438009 16.1033509032 4.6980754435 67.2855107391 31.8651373596 0.9414851757 4.8574399091 3.7108942890 0.9528076749 3.7577675258 3.4523054904 0.9332134828 3.1761871282 2.4764726894 2.8606905711 29.4075619818 25.7723512854 0.9339047621 3.6287216511 3.1439463249 0.9082441091 3.6231857218 3.3090184823 0.8779155122 3.8473286278 3.1479263859 3.0682600485 39.3102040705 21.8659598293 3.6528257104 17.5177687368 19.8116451374 0.8786648224 3.7141721093 3.1208188167 0.9157113794 3.3191159263 2.4282473292 0.8388435599 3.8194899410 3.2516131204 3.0128186219 4.6455281898 ginv*gmat I,I is 1.0000000001 1.0000000000 1.0000000001 1.0000000001 1.0000000001 1.0000000000 0.9999999998 0.9999999999 1.0000000000 0.9999999999 1.0000000001 0.9999999999 1.0000000004 0.9999999998 1.0000000000 1.0000000001 0.9999999997 1.0000000001 1.0000000024 1.0000000012 1.0000000001 1.0000000002 0.9999999999 1.0000000001 0.9999999999 0.9999999998 1.0000000000 1.0000000000 1.0000000000 0.9999999998 1.0000000003 0.9999999998 1.0000000000 1.0000000004 1.0000000000 0.9999999999 0.9999999998 0.9999999998 0.9999999998 1.0000000005 1.0000000003 0.9999999997 0.9999999985 1.0000000013 1.0000000001 1.0000000002 1.0000000009 0.9999999999 1.0000000001 0.9999999997 1.0000000001 1.0000000002 1.0000000004 1.0000000000 1.0000000002 0.9999999998 1.0000000001 1.0000000004 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000001 -0.0000000002 0.0000000001 0.0000000002 0.0000000001 0.0000000002 -0.0000000002 0.9999999997 -0.0000000001 0.0000000017 0.0000000002 0.0000000000 0.0000000000 0.0000000003 0.0000000001 -0.0000000001 -0.0000000002 0.0000000000 0.0000000001 -0.0000000003 -0.0000000001 0.0000000003 0.0000000007 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000002 0.0000000000 0.0000000001 0.0000000001 -0.0000000001 -0.0000000001 -0.0000000005 0.0000000000 -0.0000000001 0.0000000003 -0.0000000001 -0.0000000001 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000000 0.0000000000 PES full grad-metric norm 0.0031231401 metric norm of rsel befor normalization 2.23998337 rgeq(I,I) is -0.1117677686 -0.1274757974 0.0211294547 -0.2635733567 -0.0944233108 -0.1243837903 0.1281371404 -0.0467754181 -0.1187776236 -0.0242984860 -0.0193483087 -0.1789989076 0.1894230535 -0.0101698258 -0.0863779308 -0.0276958490 -0.0214489700 -0.0876526763 0.0015586456 -0.0939268000 -0.1711279165 -0.0574340342 -0.0131989699 -0.1203258023 -0.0016404310 -0.0024807111 -0.1722424906 0.0023829727 -0.0031858769 -0.0831347056 -0.0207571180 0.0975484045 -0.1103927221 0.0450868023 -0.0751506863 -0.1089704342 0.0057682739 -0.0774955685 -0.1137450973 -0.0546360305 -0.0034746782 -0.1064813815 0.0542866900 0.0046199116 -0.0951869381 0.0047480637 -0.0224301794 -0.1233200399 -0.0445506219 0.0104099509 -0.1704111840 0.0020319638 0.0041004253 -0.1245102275 -0.0400857324 -0.1075440374 -0.1589861357 projected rgnorm 0.000493858781 tang is -0.0002649790 -0.0013362778 0.0030300552 0.0008377698 0.0026826653 0.0002279142 -0.0018971686 -0.0007879812 0.0002627022 -0.0015188994 0.0025720345 -0.0016489265 0.0029590593 -0.0047806611 -0.0032526174 -0.0185874652 0.0792970579 0.0025286286 -0.0072564276 -0.1821837570 0.0006114400 -0.0053267179 -0.1766966656 0.0004815067 -0.0029625849 -0.1874985569 -0.0012164074 0.0058205018 -0.0107449909 -0.0011956190 -0.0100963549 -0.1951115544 0.0011360030 -0.0074579369 -0.0243768962 0.0002552419 0.0093820851 -0.0223908841 0.0011916947 -0.0052512882 -0.0289841736 -0.0022662565 0.0031294129 -0.1815867538 -0.0008002578 0.0033898103 -0.0100599692 -0.0000097724 0.0003494105 0.0018710911 -0.0009619511 -0.0020111751 0.0334830512 -0.0000876478 0.0010658798 0.0000273182 0.0003221966 -0.0030412514 tang*gmat*told is -0.991196726 tcov is -0.0008836279 -0.0026249353 -0.0065083103 -0.0016604351 -0.0066038028 -0.0169591560 -0.0009808750 0.1271267268 -0.0960982835 0.0856838818 -0.2849828016 0.1145809905 0.0515259364 0.4251332507 0.0780066978 -0.7937536482 -0.3908570747 0.1631284289 1.9746638011 1.9044310814 0.0438682049 -0.0597445306 0.9192428305 -0.0102140453 -0.2893039246 0.0031912528 -0.0514312656 -0.2477360970 -0.5849820970 -0.1440782316 0.4441767391 0.0775182674 -0.0069397751 -0.0495399990 0.2592595727 0.0009163562 -0.1778503457 0.3542778805 -0.0346614625 0.0300443163 0.3326672592 0.0517190419 0.1564716873 2.3461439056 0.1014225667 0.2544418531 1.3485050534 -0.0324350551 -0.1204854440 0.4306587995 -0.0423508007 -0.0337193200 0.6163064169 0.0587625508 -0.0299801171 0.6019726127 0.0604689170 0.2781066180 delta von pred-step 0.0773107886 step-norm of corrector 0.125424299 dstep is -0.0000058078 0.0003123164 0.0001033869 -0.0001657447 -0.0008723388 0.0000400151 -0.0005263242 -0.0000861190 -0.0000305147 0.0003886955 0.0001958674 0.0002791827 -0.0002552039 -0.0009116169 0.0006829064 0.0032200142 -0.0001748272 0.0004978982 -0.0027894244 0.0291533275 -0.0000014018 -0.0004581386 0.0093130129 0.0001525714 0.0004754407 0.0291630693 0.0002845270 -0.0008339702 0.0042729804 0.0000254525 0.0020432519 0.0299055997 -0.0001574817 0.0009583598 0.0102561755 0.0000669112 -0.0012451807 0.0104913946 -0.0001255913 0.0010579123 0.0102514550 0.0006186520 0.0007343446 0.0127273531 0.0010820358 0.0004245666 -0.0084888137 0.0001236583 -0.0005460265 -0.0013635927 0.0000371871 -0.0000142714 -0.0144781596 0.0002022176 -0.0010398618 0.0009508777 0.0024212336 0.0018059863 dNewtonStep norm whould be: 4.64125149 +++++++++++++++++++++++++++++++++++++++ Step LA = 25 svd of hessian smallest SVD of hessian is 0.000442857922 Product of SVD of hessian is 8.59952285E-37 vector of singular values of hessian 1.1850232944 1.1581220083 0.8398577255 0.8311220268 0.7375770721 0.7058622650 0.6009448972 0.5656642417 0.5369874066 0.5414358455 0.5126450907 0.5043588961 0.4945436501 0.4698772288 0.4641391389 0.4269281468 0.4138583105 0.4063162266 0.4093376669 0.3983603287 0.3933277369 0.3937253729 0.3848388990 0.3767286015 0.3800139729 0.3801205279 0.3678772864 0.3277849174 0.3605283418 0.3558224943 0.3528493332 0.3521270617 0.3074209502 0.3002759312 0.2800147203 0.2749793390 0.2405216649 0.2580195621 0.2662789799 0.2619957794 0.2638635894 0.2104872851 0.2070029769 0.2028192787 0.1878186752 0.1811446684 0.1472227866 0.1374219893 0.1417139406 0.0994135798 0.0829538083 0.0683307005 0.0524876536 0.0286772304 0.0255679665 0.0135437069 0.0094162090 0.0004428579 0.0020325865 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00943711205 Product of SVD of ginv(i,i) is 2.53908521E-14 vector of singular values 2.6625965238 2.1655485317 1.6553657823 0.7946741490 0.3266778607 6.9874613014 5.3481108717 4.9550349171 4.0918891175 3.8234621198 3.6461243042 3.4364708667 3.2026031799 3.0760002728 2.9651693554 2.8316513949 2.6762716733 2.6497533803 2.3255837992 2.1901181597 1.9251941885 1.7229504420 1.5411003487 1.3885468667 1.1280602856 0.9288644030 0.8929532344 0.8961901655 0.7041656002 0.6707000311 0.6564012545 0.5662687555 0.5070998958 0.4931406688 0.4279992010 0.4142513466 0.3998793778 0.3080940359 0.3008334762 0.2794118850 0.2744896293 0.2606576524 0.2510145371 0.2422125716 0.2191635592 0.2016817238 0.1741586137 0.1635381766 0.1462292791 0.1275524759 0.0948765181 0.0823239938 0.0730747716 0.0512869830 0.0311335432 0.0094371120 0.0113104447 0.0198231465 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 25 ITall = 74+ 3 X is 1.0827655834 1.5066996048 108.3879082668 1.2306415744 121.0182240379 1.0807406206 109.3535306023 -53.1293049633 1.0803898467 113.3677762312 -175.4981870852 1.3543928069 115.4858094825 -114.1220738551 1.4643893567 127.6549069959 171.4014560814 1.5290688902 109.9342372555 99.6704022552 1.2331188242 118.3571909606 83.0581489321 1.0807475798 104.8380837352 -150.0772589601 0.9921452454 117.6250193501 -11.5228132772 1.5289402781 114.4815878653 -32.3870328015 1.0819412668 109.5162548303 -53.5631030580 1.0829992929 109.0135710959 -171.9219112150 1.0763100429 113.3270077774 65.8409327205 1.3441417897 118.5980435395 -96.8650226544 1.4545504523 122.6029386928 183.6585328246 1.0830101564 110.4334744973 120.0714148263 0.9915412404 119.1248087089 5.6631810922 1.0771250592 108.4966362388 0.7245546701 1.0814325432 111.0237488184 told is read 0.0002649790 0.0013362778 -0.0030300552 -0.0008377698 -0.0026826653 -0.0002279142 0.0018971686 0.0007879812 -0.0002627022 0.0015188994 -0.0025720345 0.0016489265 -0.0029590593 0.0047806611 0.0032526174 0.0185874652 -0.0792970579 -0.0025286286 0.0072564276 0.1821837570 -0.0006114400 0.0053267179 0.1766966656 -0.0004815067 0.0029625849 0.1874985569 0.0012164074 -0.0058205018 0.0107449909 0.0011956190 0.0100963549 0.1951115544 -0.0011360030 0.0074579369 0.0243768962 -0.0002552419 -0.0093820851 0.0223908841 -0.0011916947 0.0052512882 0.0289841736 0.0022662565 -0.0031294129 0.1815867538 0.0008002578 -0.0033898103 0.0100599692 0.0000097724 -0.0003494105 -0.0018710911 0.0009619511 0.0020111751 -0.0334830512 0.0000876478 -0.0010658798 -0.0000273182 -0.0003221966 0.0030412514 Cartesian Rs * told = 0.326195851 energy= -492.628422 gradient is 0.0000089000 -0.0000229000 -0.0000077000 0.0000456000 -0.0000222000 -0.0001557000 -0.0002060000 -0.0004066000 -0.0001375000 0.0001275000 -0.0011880000 -0.0007795000 -0.0041791000 0.0026511000 0.0000833000 0.0028912000 0.0001723000 0.0007604000 0.0104868000 0.0070452000 0.0000144000 -0.0000012000 -0.0001749000 -0.0002538000 -0.0006248000 0.0001090000 -0.0000763000 -0.0008125000 -0.0028119000 -0.0003185000 -0.0031530000 0.0048867000 -0.0001340000 0.0000267000 0.0011434000 -0.0002761000 0.0000588000 -0.0001932000 0.0003124000 -0.0005953000 0.0002330000 -0.0003817000 0.0056377000 -0.0046557000 0.0003412000 -0.0029407000 0.0041047000 0.0002041000 0.0000079000 -0.0006929000 -0.0001011000 0.0003812000 -0.0001011000 0.0001838000 0.0000383000 0.0004886000 -0.0006867000 0.0006184000 Diag of Hessian is 0.3776887000 0.3309924000 0.2556494000 0.8107958000 0.6398052000 0.3825108000 0.2579671000 0.2011455000 0.3804893000 0.2737163000 0.1925088000 0.5213782000 0.6953193000 0.1413877000 0.3797202000 0.5546514000 0.0610436000 0.3090801000 0.3745722000 0.3975875000 0.8059073000 0.6720530000 0.1513457000 0.3748375000 0.3389859000 0.2812194000 0.5391608000 0.3323919000 0.0432819000 0.3167175000 0.5275470000 0.3676670000 0.3780241000 0.2645192000 0.2082810000 0.3744773000 0.2721702000 0.2127486000 0.3935901000 0.2746193000 0.2051667000 0.5529473000 0.6919680000 0.1384915000 0.3883890000 0.4445513000 0.0534424000 0.3716793000 0.2987808000 0.2108275000 0.5431830000 0.3184798000 0.0419180000 0.3929546000 0.2948031000 0.2193484000 0.3755787000 0.2943105000 PES Cartesian grad norm 0.0179259484 projected Cart. grad norm 0.0165523928 ( point ) in bohr,radian 2.0461309933 2.8472504171 1.8917258686 2.3255761964 2.1121664644 2.0423043671 1.9085791577 -0.9272813009 2.0416415003 1.9786409609 -3.0630211959 2.5594322001 2.0156076148 -1.9918059380 2.7672956131 2.2279984334 2.9915197513 2.8895222522 1.9187144008 1.7395766861 2.3302575214 2.0657226757 1.4496381695 2.0423175181 1.8297697427 -2.6193423012 1.8748833243 2.0529438704 -0.2011110308 2.8892792104 1.9980806412 -0.5652603573 2.0445732602 1.9114192312 -0.9348525059 2.0465726404 1.9026457450 -3.0006034070 2.0339317863 1.9779294171 1.1491410586 2.5400605795 2.0699263462 -1.6906135753 2.7487027731 2.1398249528 3.2054460972 2.0465931694 1.9274277344 2.0956415262 1.8737419200 2.0791201328 0.0988411562 2.0354719443 1.8936235297 0.0126458646 2.0436119117 1.9377299648 ginv I,I is 1.9999999017 2.0000001190 0.8327075753 1.9999998177 0.7721554338 1.9999997970 0.8401872368 1.7700878364 2.0000001291 0.8629800989 1.0777348455 1.9999999710 0.6701087830 1.1099500404 1.9999996912 0.7389849842 0.7685923530 2.0000000671 0.5859839135 1.2389413210 1.9999998449 0.7489370435 1.1945747151 2.0000000372 0.8312858554 1.1270164689 2.0000001195 1.0675277602 2.0965338625 2.0000000192 0.6044066870 1.8575876381 2.0000000614 0.8311224505 1.3870251843 2.0000001492 0.8272763901 0.8465797411 2.0000001350 0.8578017541 1.4239587505 2.0000002482 0.6799595114 1.0239170810 1.9999997634 0.7290454087 0.6905271052 1.9999999532 0.8663268647 1.2361510396 2.0000000440 1.0841661860 2.3032465907 2.0000002290 0.8608444999 1.9231291681 1.1685694674 0.8607060116 gmat I,I is 0.5845510819 0.8645003460 1.8123708552 0.6204677467 1.8790530745 0.8418275790 2.7652422292 2.1109626168 0.8033359907 2.7287299326 1.7231963433 1.4432495096 17.3899069052 3.1231152101 2.3114745660 22.7688760739 16.2087202795 4.7892588838 68.6845784780 32.0611957843 0.9415474276 4.8845247098 3.7316133097 0.9545590423 3.7590032385 3.4648648051 0.9328849394 3.1802707726 2.4834077075 2.8656865651 29.2673767402 26.1976513110 0.9365523315 3.6324398511 3.1383876663 0.9076179472 3.6206926557 3.3374707448 0.8792678389 3.8515825504 3.1425282566 3.1858938915 39.4823232032 22.0163986475 3.8646205167 17.5671472311 19.9630107270 0.8813315324 3.7345213226 3.1679381449 0.9160395870 3.3247136990 2.4428017306 0.8404712640 3.8368879946 3.3010768606 4.0052968173 4.9048203280 ginv*gmat I,I is 0.9999999999 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.9999999998 1.0000000001 1.0000000000 0.9999999998 0.9999999999 0.9999999999 1.0000000000 0.9999999999 1.0000000001 0.9999999994 1.0000000004 0.9999999998 0.9999999990 0.9999999989 1.0000000000 1.0000000002 1.0000000002 1.0000000000 1.0000000001 1.0000000002 1.0000000000 0.9999999998 1.0000000001 1.0000000001 0.9999999984 1.0000000006 1.0000000000 1.0000000001 0.9999999998 0.9999999999 0.9999999998 1.0000000002 0.9999999999 1.0000000005 0.9999999999 0.9999999996 1.0000000016 0.9999999993 0.9999999997 1.0000000006 0.9999999992 0.9999999999 0.9999999998 1.0000000003 1.0000000000 1.0000000000 1.0000000003 1.0000000001 0.9999999997 0.9999999997 1.0000000001 1.0000000002 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000002 0.0000000000 -0.0000000001 0.0000000005 1.0000000004 0.0000000000 -0.0000000015 0.0000000008 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000001 -0.0000000006 -0.0000000007 0.0000000000 -0.0000000001 -0.0000000001 0.0000000000 0.0000000002 0.0000000003 0.0000000000 0.0000000001 -0.0000000002 -0.0000000001 0.0000000006 0.0000000000 -0.0000000001 -0.0000000003 -0.0000000008 0.0000000001 0.0000000001 -0.0000000001 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 -0.0000000001 -0.0000000002 0.0000000001 -0.0000000001 PES full grad-metric norm 0.00308139807 metric norm of rsel befor normalization 2.23664465 rgeq(I,I) is -0.1118110518 -0.1273813583 0.0211328112 -0.2631523012 -0.0941413935 -0.1243578179 0.1278919665 -0.0467926971 -0.1187734053 -0.0242236474 -0.0192831198 -0.1789541251 0.1890252921 -0.0098695453 -0.0856574896 -0.0274363058 -0.0217703490 -0.0876855152 0.0015629708 -0.0939209934 -0.1709322348 -0.0576164531 -0.0130723011 -0.1205088733 -0.0015180152 -0.0023658120 -0.1721887936 0.0026510338 -0.0029710208 -0.0829056739 -0.0206849545 0.0982679937 -0.1104679909 0.0448623478 -0.0750966525 -0.1090033126 0.0061778386 -0.0776964556 -0.1139032054 -0.0547703972 -0.0034532070 -0.1062445666 0.0551264416 0.0037391331 -0.0949649059 0.0042485054 -0.0222899104 -0.1232063061 -0.0445706835 0.0101037048 -0.1703728024 0.0019532167 0.0037136788 -0.1243782007 -0.0399103506 -0.1088092139 -0.1585955310 projected rgnorm 0.000185252498 tang is -0.0002615655 -0.0012287895 0.0028917756 0.0007845107 0.0024396226 0.0002255873 -0.0018303864 -0.0007274147 0.0002488794 -0.0014665719 0.0024250009 -0.0016167789 0.0026432342 -0.0041016559 -0.0031693413 -0.0175068367 0.0784973843 0.0024604683 -0.0076438580 -0.1766692026 0.0007548408 -0.0062305839 -0.1850514361 0.0005023565 -0.0037319748 -0.1828598419 -0.0011590491 0.0059105536 -0.0138018792 -0.0014465013 -0.0096202127 -0.1913443577 0.0012926680 -0.0078725458 -0.0198489206 0.0002417643 0.0092243480 -0.0173544900 0.0009649452 -0.0044866312 -0.0252170710 -0.0022805274 0.0043808989 -0.1889316600 -0.0005963184 0.0028049724 -0.0061140442 0.0000751939 -0.0001291432 0.0019979727 -0.0009967654 -0.0013649180 0.0301285062 -0.0001675945 0.0009436419 0.0004298548 0.0003635476 -0.0022886556 tang*gmat*told is -0.991187036 tcov is -0.0008378279 -0.0024654216 -0.0061533818 -0.0015396512 -0.0061006408 -0.0029354311 -0.0234693134 0.1141660631 -0.0988463665 0.0995187153 -0.2554726438 0.1428716506 0.1994966419 0.3808453392 0.0761830335 -0.9481789487 -0.2614446033 0.1405546996 1.6401835976 1.8069933104 0.0456968446 -0.0694528018 0.9682112675 -0.0012180418 -0.2876228124 0.0117621261 -0.0514408623 -0.2370883087 -0.5638276845 -0.1325319631 0.5594926580 -0.0397260414 -0.0033288716 -0.0419132115 0.2260820338 0.0102033851 -0.1808641828 0.3582996290 -0.0438531284 0.0431846198 0.3327652883 0.0554249952 0.0277309583 2.5621834664 0.0987012459 0.3198317829 1.1961719757 -0.0410369507 -0.1168082534 0.4488577493 -0.0439567331 -0.0478725866 0.6379591411 0.0581544747 -0.0377177240 0.5939482685 0.1029522058 0.2634516985 delta von pred-step 0.0354730999 step-norm of corrector 0.0589164357 dstep is -0.0000210045 0.0000387170 0.0000432580 0.0000096770 0.0002908603 0.0000091675 0.0000180486 -0.0001004604 0.0000251911 -0.0000127585 -0.0001642023 -0.0001423434 -0.0000625275 -0.0003609794 -0.0000123649 0.0001947266 -0.0006600996 -0.0003039118 0.0007867968 -0.0019769769 -0.0000576709 0.0006061148 0.0110693337 -0.0001152819 0.0000746072 -0.0014477546 -0.0000893776 -0.0002919810 0.0008812439 0.0001227449 0.0003051038 -0.0008877840 -0.0000476678 0.0003369229 -0.0011979843 0.0000032899 -0.0003115509 -0.0013585145 -0.0000083245 -0.0000384006 -0.0004935967 -0.0000070563 -0.0006737362 0.0107777985 -0.0002260680 -0.0002642460 0.0003081101 -0.0000563469 0.0003325540 0.0000028797 0.0001098096 -0.0000226505 0.0017004154 -0.0000157350 0.0001258587 -0.0004794193 -0.0005276055 -0.0004626242 dNewtonStep norm whould be: 4.91363499 +++++++++++++++++++++++++++++++++++++++ Step LA = 25 svd of hessian smallest SVD of hessian is 0.00044503924 Product of SVD of hessian is 8.52311125E-37 vector of singular values of hessian 1.1839537825 1.1575676810 0.8396658356 0.8309637433 0.7367784171 0.7059438534 0.6012869809 0.5658893423 0.5371303136 0.5412796153 0.5127336644 0.5042186313 0.4947025422 0.4698866475 0.4640809924 0.4269460127 0.4138928510 0.4063169583 0.4092531050 0.3984397522 0.3933336156 0.3938496607 0.3848686212 0.3767605283 0.3800389671 0.3802227987 0.3678538104 0.3277173215 0.3605384902 0.3560858668 0.3528571816 0.3521511938 0.3078067688 0.3001312193 0.2798997533 0.2746897473 0.2404976296 0.2577710949 0.2662479881 0.2616201758 0.2637722982 0.2105912228 0.2070915440 0.2027585885 0.1877614639 0.1810198934 0.1472770031 0.1374036333 0.1416357730 0.0994267706 0.0829657884 0.0683426027 0.0521127674 0.0286550615 0.0255740731 0.0136134798 0.0093485890 0.0004450392 0.0019843908 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00962241753 Product of SVD of ginv(i,i) is 3.2422606E-14 vector of singular values 2.6628227363 2.1655222554 1.6551471603 0.7947516349 0.3266984188 6.9881782789 5.3521660604 4.9531091101 4.0920842941 3.8251212931 3.6466262437 3.4377871168 3.2035786142 3.0776792864 2.9662874058 2.8392331295 2.6768666549 2.6489567243 2.3286810413 2.1909598912 1.9269534305 1.7238969120 1.5414804050 1.3901791452 1.1280600941 0.9286997899 0.8929849928 0.9015217550 0.7045786707 0.6709587774 0.6570544397 0.5686962143 0.5077940755 0.4937056730 0.4280584791 0.4143104729 0.3999038977 0.3081246207 0.3028584210 0.2879122663 0.2756100526 0.2606910878 0.2510732778 0.2422659821 0.2235224332 0.2017638920 0.1743154641 0.1644658482 0.1588025250 0.1279351586 0.0954964667 0.0833206705 0.0740995875 0.0518462217 0.0312216493 0.0096224175 0.0112499041 0.0199381565 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 25 ITall = 74+ 4 X is 1.0827544683 1.5067200930 108.3903867687 1.2306466952 121.0348891041 1.0807454718 109.3545647109 -53.1350609183 1.0804031773 113.3670452202 -175.5075951843 1.3543174820 115.4822269212 -114.1427564518 1.4643828135 127.6660640101 171.3636351603 1.5289080671 109.9793173899 99.5571298205 1.2330883061 118.3919187781 83.6923750354 1.0806865752 104.8423584130 -150.1602091905 0.9920979488 117.6082900704 -11.4723217184 1.5290052319 114.4990690260 -32.4378990795 1.0819160421 109.5355590887 -53.6317425006 1.0830010339 108.9957205414 -171.9997483616 1.0763056378 113.3248075835 65.8126517145 1.3441380557 118.5594412972 -96.2475002879 1.4544308223 122.5877985143 183.6761862357 1.0829803389 110.4525284367 120.0715798192 0.9915993491 119.1235109317 5.7606077165 1.0771167326 108.5038474128 0.6970859697 1.0811533465 110.9972424048 told is read 0.0002615655 0.0012287895 -0.0028917756 -0.0007845107 -0.0024396226 -0.0002255873 0.0018303864 0.0007274147 -0.0002488794 0.0014665719 -0.0024250009 0.0016167789 -0.0026432342 0.0041016559 0.0031693413 0.0175068367 -0.0784973843 -0.0024604683 0.0076438580 0.1766692026 -0.0007548408 0.0062305839 0.1850514361 -0.0005023565 0.0037319748 0.1828598419 0.0011590491 -0.0059105536 0.0138018792 0.0014465013 0.0096202127 0.1913443577 -0.0012926680 0.0078725458 0.0198489206 -0.0002417643 -0.0092243480 0.0173544900 -0.0009649452 0.0044866312 0.0252170710 0.0022805274 -0.0043808989 0.1889316600 0.0005963184 -0.0028049724 0.0061140442 -0.0000751939 0.0001291432 -0.0019979727 0.0009967654 0.0013649180 -0.0301285062 0.0001675945 -0.0009436419 -0.0004298548 -0.0003635476 0.0022886556 Cartesian Rs * told = 0.318190807 energy= -492.628492 gradient is -0.0000006000 -0.0000028000 -0.0000014000 -0.0000022000 0.0000013000 -0.0001519000 -0.0002169000 -0.0004103000 -0.0001263000 0.0001400000 -0.0012113000 -0.0008337000 -0.0042929000 0.0026802000 0.0000929000 0.0031252000 0.0002645000 0.0006890000 0.0106578000 0.0070339000 0.0000068000 0.0000109000 -0.0002233000 -0.0002674000 -0.0006218000 0.0000853000 -0.0001206000 -0.0008433000 -0.0028390000 -0.0003171000 -0.0030043000 0.0050716000 -0.0001612000 0.0000516000 0.0011296000 -0.0002724000 0.0000449000 -0.0002428000 0.0003299000 -0.0005967000 0.0002664000 -0.0004786000 0.0056785000 -0.0048135000 0.0002393000 -0.0030797000 0.0041098000 0.0001892000 0.0000503000 -0.0006668000 -0.0000996000 0.0003960000 -0.0000802000 0.0001793000 0.0000573000 0.0004207000 -0.0009033000 0.0005003000 Diag of Hessian is 0.3777163000 0.3309458000 0.2556294000 0.8107686000 0.6395269000 0.3825020000 0.2579696000 0.2011342000 0.3804592000 0.2737594000 0.1925208000 0.5215773000 0.6954050000 0.1413594000 0.3796645000 0.5535771000 0.0611606000 0.3093129000 0.3735065000 0.3976364000 0.8061179000 0.6722361000 0.1507955000 0.3750038000 0.3391566000 0.2810874000 0.5392996000 0.3324147000 0.0432326000 0.3166429000 0.5261944000 0.3678457000 0.3780696000 0.2644300000 0.2081832000 0.3744789000 0.2722000000 0.2127691000 0.3936300000 0.2747804000 0.2050369000 0.5530920000 0.6912508000 0.1389038000 0.3886762000 0.4444967000 0.0530519000 0.3717437000 0.2986946000 0.2107378000 0.5429363000 0.3185693000 0.0420855000 0.3929662000 0.2948224000 0.2193427000 0.3761744000 0.2940410000 PES Cartesian grad norm 0.0182090342 projected Cart. grad norm 0.0168218584 ( point ) in bohr,radian 2.0461099888 2.8472891342 1.8917691266 2.3255858733 2.1124573247 2.0423135345 1.9085972063 -0.9273817613 2.0416666915 1.9786282023 -3.0631853982 2.5592898566 2.0155450873 -1.9921669174 2.7672832483 2.2281931600 2.9908596517 2.8892183405 1.9195011975 1.7375997092 2.3301998505 2.0663287904 1.4607075032 2.0422022361 1.8298443499 -2.6207900559 1.8747939467 2.0526518894 -0.2002297868 2.8894019554 1.9983857450 -0.5661481414 2.0445255924 1.9117561541 -0.9360504902 2.0465759304 1.9023341940 -3.0019619215 2.0339234618 1.9778910165 1.1486474619 2.5400535233 2.0692526100 -1.6798357768 2.7484767051 2.1395607068 3.2057542073 2.0465368225 1.9277602884 2.0956444059 1.8738517295 2.0790974823 0.1005415716 2.0354562093 1.8937493884 0.0121664453 2.0430843062 1.9372673406 ginv I,I is 1.9999999489 2.0000000037 0.8327243089 1.9999999059 0.7722180382 1.9999998156 0.8401799722 1.7706665811 2.0000000244 0.8629538896 1.0779171980 1.9999999199 0.6701254785 1.1098698633 1.9999998492 0.7390752201 0.7688736362 2.0000000387 0.5862309660 1.2408768288 2.0000000643 0.7491824656 1.1922379701 1.9999999754 0.8313732837 1.1270637355 2.0000001318 1.0675282129 2.0958479320 1.9999999908 0.6044542087 1.8584950420 1.9999999665 0.8312297363 1.3875822668 1.9999999674 0.8271499321 0.8464780871 2.0000000187 0.8577681552 1.4244336284 2.0000001853 0.6798645493 1.0274583852 1.9999999906 0.7290400611 0.6903588103 2.0000000845 0.8665213359 1.2361193494 1.9999999142 1.0840815637 2.3014213156 1.9999998308 0.8609482947 1.9228160095 1.2355302421 0.8605344974 gmat I,I is 0.5845574355 0.8645295432 1.8123215117 0.6205070919 1.8787656978 0.8415333080 2.7635501701 2.1086514895 0.8032901670 2.7282439570 1.7216973113 1.4421818528 17.3575495812 3.1195300382 2.3107420165 22.7221746889 16.1672174016 4.7157590675 67.8141562913 32.0390128179 0.9415418637 4.8594965588 3.7128602746 0.9529506695 3.7567127138 3.4536546190 0.9329209450 3.1796152430 2.4819796315 2.8602173662 29.2200288269 25.8647009975 0.9339697586 3.6317263741 3.1376289935 0.9076048798 3.6182464279 3.3178996134 0.8781997488 3.8484531542 3.1417968606 3.0784760557 39.4514426097 21.8732940981 3.6786071502 17.5060160805 19.8702030740 0.8788603594 3.7161300153 3.1272724864 0.9157190079 3.3209723979 2.4314454804 0.8389142012 3.8217008328 3.2613519213 3.1374694735 4.6758812712 ginv*gmat I,I is 0.9999999999 1.0000000001 0.9999999998 1.0000000000 1.0000000001 1.0000000000 1.0000000001 1.0000000001 1.0000000001 0.9999999999 0.9999999999 1.0000000001 1.0000000006 0.9999999998 1.0000000000 1.0000000006 0.9999999997 0.9999999995 0.9999999973 1.0000000031 1.0000000000 1.0000000000 0.9999999997 0.9999999998 0.9999999996 0.9999999999 1.0000000000 1.0000000001 1.0000000001 0.9999999999 1.0000000021 0.9999999998 0.9999999998 1.0000000000 0.9999999999 1.0000000000 1.0000000000 0.9999999996 0.9999999999 0.9999999999 1.0000000001 0.9999999998 1.0000000016 0.9999999996 1.0000000004 0.9999999999 1.0000000004 1.0000000000 1.0000000001 1.0000000001 1.0000000000 0.9999999999 1.0000000000 1.0000000000 0.9999999997 0.9999999997 0.9999999999 1.0000000004 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000001 -0.0000000001 -0.0000000001 -0.0000000001 -0.0000000006 0.0000000000 0.0000000004 0.0000000007 0.9999999997 -0.0000000001 0.0000000029 -0.0000000002 0.0000000000 -0.0000000001 -0.0000000001 -0.0000000002 0.0000000000 -0.0000000001 0.0000000001 -0.0000000003 -0.0000000001 -0.0000000001 0.0000000012 0.0000000011 -0.0000000001 0.0000000003 -0.0000000001 0.0000000000 -0.0000000001 -0.0000000004 -0.0000000001 0.0000000000 0.0000000000 -0.0000000001 -0.0000000002 -0.0000000011 -0.0000000001 -0.0000000002 0.0000000013 0.0000000001 -0.0000000001 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 -0.0000000002 0.0000000001 PES full grad-metric norm 0.00312496506 metric norm of rsel befor normalization 2.23209966 rgeq(I,I) is -0.1118310343 -0.1273578564 0.0211208067 -0.2633078315 -0.0940278460 -0.1243478957 0.1279387894 -0.0467750694 -0.1187790698 -0.0242573846 -0.0192686585 -0.1790597912 0.1889213962 -0.0098565271 -0.0856918807 -0.0275955299 -0.0217896228 -0.0878834329 0.0015588714 -0.0938888808 -0.1709126320 -0.0577052403 -0.0128183653 -0.1205842102 -0.0014684309 -0.0023555648 -0.1722083538 0.0026982363 -0.0028667594 -0.0828945602 -0.0208026782 0.0982597454 -0.1104728494 0.0449375288 -0.0751309208 -0.1090182072 0.0061655970 -0.0776796334 -0.1139314787 -0.0547619456 -0.0035056192 -0.1062555342 0.0552707148 0.0037838068 -0.0950065701 0.0041979913 -0.0222735934 -0.1232468467 -0.0445658684 0.0101704770 -0.1702933624 0.0020945112 0.0037895756 -0.1243925330 -0.0399069013 -0.1077312137 -0.1579394262 projected rgnorm 6.51261359E-05 tang is -0.0002671871 -0.0012542865 0.0028921969 0.0008262235 0.0025426384 0.0002219552 -0.0017864099 -0.0007584932 0.0002548010 -0.0015037972 0.0023642593 -0.0016866173 0.0026665539 -0.0040543502 -0.0031228880 -0.0177744886 0.0781447668 0.0024414122 -0.0075537336 -0.1790879522 0.0007643646 -0.0062016535 -0.1839314183 0.0004416455 -0.0038242250 -0.1854505136 -0.0011823568 0.0060588634 -0.0135749750 -0.0014780338 -0.0097732238 -0.1939989587 0.0013167568 -0.0079828517 -0.0212978680 0.0002209521 0.0093056679 -0.0188454550 0.0009543334 -0.0043584243 -0.0266497406 -0.0023098054 0.0043015134 -0.1874369952 -0.0006527581 0.0028533937 -0.0063481594 0.0000666726 -0.0000868774 0.0020291111 -0.0009927721 -0.0014774661 0.0315930728 -0.0001510852 0.0010193960 0.0003724147 0.0002558806 -0.0024314472 tang*gmat*told is -0.999867563 tcov is -0.0008390129 -0.0025175948 -0.0062125349 -0.0015993622 -0.0062940122 -0.0049213471 -0.0212592263 0.1116108796 -0.0978737737 0.0965064298 -0.2606259798 0.1343189024 0.1561298524 0.3953141936 0.0765565766 -0.9019873210 -0.2660594188 0.1391566201 1.6966081837 1.8284469503 0.0447126754 -0.0667293760 0.9553877927 -0.0041806616 -0.2876782637 0.0092729701 -0.0524898607 -0.2397330297 -0.5754614950 -0.1332616129 0.5463366369 0.0014676470 -0.0048618714 -0.0404479733 0.2351434217 0.0087387248 -0.1809703579 0.3579467274 -0.0411335367 0.0403004688 0.3371603907 0.0453432531 0.0701706122 2.5042593797 0.0913617764 0.2862442739 1.2104332477 -0.0415136883 -0.1111461783 0.4456201313 -0.0434111049 -0.0427869218 0.6318585788 0.0584400279 -0.0357201218 0.5862701059 0.0773748167 0.2558002211 Convergence (no ERROR) - go to next Pred, LA= 25 Energy at pes(x*) = -4.92628492E+02 ch2 1.08275447 cc3 1.50672009 cch3 108.390387 oc4 1.2306467 occ4 121.034889 hc5 1.08074547 hcc5 109.354565 dih5 -53.1350609 hc6 1.08040318 hcc6 113.367045 dih6 -175.507595 nc7 1.35431748 ncc7 115.482227 dih7 -114.142756 cn8 1.46438281 cnc8 127.666064 dih8 171.363635 cc9 1.52890807 ccn9 109.979317 dih9 99.5571298 oc10 1.23308831 occ10 118.391919 dih10 83.692375 hc11 1.08068658 hcn11 104.842358 dih11 -150.160209 hn12 0.992097949 hnc12 117.60829 dih12 -11.4723217 cc13 1.52900523 ccn13 114.499069 dih13 -32.4378991 hc14 1.08191604 hcc14 109.535559 dih14 -53.6317425 hc15 1.08300103 hcc15 108.995721 dih15 -171.999748 hc16 1.07630564 hcc16 113.324808 dih16 65.8126517 nc17 1.34413806 ncc17 118.559441 dih17 -96.2475003 cn18 1.45443082 cnc18 122.587799 dih18 183.676186 hc19 1.08298034 hcn19 110.452528 dih19 120.07158 hn20 0.991599349 hnc20 119.123511 dih20 5.76060772 hc21 1.07711673 hcn21 108.503847 dih21 0.69708597 hc22 1.08115335 hcn22 110.997242 new step of NewtonTrajectory: Predictor energy before predictor -492.628492 in a.u. absolute in kcal to global Min: 5.4427058 guess point of predictor ch2 1.0827016426 cc3 1.5062075237 cch3 108.4620298590 oc4 1.2317982375 occ4 120.9301231486 hc5 1.0808096014 hcc5 109.2640044474 dih5 -53.0616203460 hc6 1.0804437758 hcc6 113.3697847575 dih6 -175.3303356648 nc7 1.3531407036 ncc7 115.7515639470 dih7 -114.4934051501 cn8 1.4651781335 cnc8 127.4852941981 dih8 172.1037998522 cc9 1.5288366683 ccn9 110.6700467086 dih9 95.5541645137 oc10 1.2332006642 occ10 118.4457637478 dih10 90.5773573570 hc11 1.0803799588 hcn11 104.9354480037 dih11 -153.6240951477 hn12 0.9920144417 hnc12 117.6313001590 dih12 -10.0207844967 cc13 1.5299916735 ccn13 114.2238474368 dih13 -35.8126543769 hc14 1.0821320877 hcc14 109.5537717070 dih14 -54.2960642845 hc15 1.0830104818 hcc15 109.0670912951 dih15 -172.7171369299 hc16 1.0767472076 hcc16 113.0423079848 dih16 65.3678428723 nc17 1.3436837339 ncc17 118.3580818824 dih17 -89.7741072390 cn18 1.4540083865 cnc18 122.6265993501 dih18 183.1940985906 hc19 1.0829377285 hcn19 110.4740365687 dih19 120.1782676080 hn20 0.9926288239 hnc20 119.0005049920 dih20 4.9917586959 hc21 1.0771394407 hcn21 108.5852525676 dih21 0.7424753284 hc22 1.0815295512 hcn22 110.9408506892 Node 26 ITall 79 30 26 0.000100000012 79 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 26 svd of hessian smallest SVD of hessian is 0.000382186424 Product of SVD of hessian is 6.05190899E-37 vector of singular values of hessian 1.1766009143 1.1450584837 0.8252546371 0.8346750087 0.7241483534 0.7052074886 0.6037941397 0.5686500781 0.5374573094 0.5384293313 0.5157219062 0.5028185008 0.4951783780 0.4716137453 0.4646002046 0.4264194788 0.4137857901 0.4065795598 0.4085554438 0.3988173795 0.3933659900 0.3936956621 0.3848277189 0.3768884926 0.3802581217 0.3801714792 0.3682857434 0.3606597095 0.3558670513 0.3531425148 0.3522105003 0.3269397504 0.3142444720 0.2982128385 0.2792902544 0.2737754535 0.2660486636 0.2639250021 0.2596516544 0.2550400076 0.2402354197 0.2119252949 0.2085736018 0.2025781394 0.1892581238 0.1811618525 0.1486448047 0.1375703603 0.1413643848 0.1006818085 0.0828825464 0.0694636180 0.0518223704 0.0297899214 0.0258135588 0.0003821864 0.0110957901 0.0089975434 0.0032660165 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00998403723 Product of SVD of ginv(i,i) is 9.90232365E-14 vector of singular values 2.6619450844 2.1658383139 1.6557537692 0.7944157079 0.3265644307 6.8920646460 5.4164368135 4.9660611411 4.0935924220 3.8427046787 3.6446099691 3.4599276641 3.2146578431 3.1045393230 2.9862956644 2.9056002898 2.6794318439 2.6341497580 2.3480220594 2.2025273089 1.9500798222 1.7350170388 1.5433510133 1.4063411683 1.1297270557 0.9778744787 0.9263067446 0.8898652594 0.7166021615 0.6769585070 0.6603465185 0.6115651217 0.5202695232 0.4978124388 0.4356754194 0.4251321362 0.4127731481 0.3975950232 0.3065879325 0.2973230303 0.2787535923 0.2602390252 0.2520305546 0.2449267292 0.2425926079 0.2024424952 0.1949475228 0.1736452556 0.1641806894 0.1296777743 0.0968658349 0.0852274846 0.0757818768 0.0523411707 0.0317187462 0.0205199124 0.0099840372 0.0108480534 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 26 ITall = 79+ 0 X is 1.0827016426 1.5062075237 108.4620298590 1.2317982375 120.9301231486 1.0808096014 109.2640044474 -53.0616203460 1.0804437758 113.3697847575 -175.3303356648 1.3531407036 115.7515639470 -114.4934051501 1.4651781335 127.4852941981 172.1037998522 1.5288366683 110.6700467086 95.5541645137 1.2332006642 118.4457637478 90.5773573570 1.0803799588 104.9354480037 -153.6240951477 0.9920144417 117.6313001590 -10.0207844967 1.5299916735 114.2238474368 -35.8126543769 1.0821320877 109.5537717070 -54.2960642845 1.0830104818 109.0670912951 -172.7171369299 1.0767472076 113.0423079848 65.3678428723 1.3436837339 118.3580818824 -89.7741072390 1.4540083865 122.6265993501 183.1940985906 1.0829377285 110.4740365687 120.1782676080 0.9926288239 119.0005049920 4.9917586959 1.0771394407 108.5852525676 0.7424753284 1.0815295512 110.9408506892 IFLAG is 0 told is read 0.0002671871 0.0012542865 -0.0028921969 -0.0008262235 -0.0025426384 -0.0002219552 0.0017864099 0.0007584932 -0.0002548010 0.0015037972 -0.0023642593 0.0016866173 -0.0026665539 0.0040543502 0.0031228880 0.0177744886 -0.0781447668 -0.0024414122 0.0075537336 0.1790879522 -0.0007643646 0.0062016535 0.1839314183 -0.0004416455 0.0038242250 0.1854505136 0.0011823568 -0.0060588634 0.0135749750 0.0014780338 0.0097732238 0.1939989587 -0.0013167568 0.0079828517 0.0212978680 -0.0002209521 -0.0093056679 0.0188454550 -0.0009543334 0.0043584243 0.0266497406 0.0023098054 -0.0043015134 0.1874369952 0.0006527581 -0.0028533937 0.0063481594 -0.0000666726 0.0000868774 -0.0020291111 0.0009927721 0.0014774661 -0.0315930728 0.0001510852 -0.0010193960 -0.0003724147 -0.0002558806 0.0024314472 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = 0.322618546 energy= -492.630039 gradient is 0.0000008000 -0.0000656000 -0.0000298000 0.0003939000 -0.0012314000 -0.0001157000 -0.0001704000 -0.0002898000 -0.0001226000 0.0000319000 -0.0009541000 -0.0008307000 -0.0044708000 0.0033764000 0.0008483000 0.0055177000 0.0015180000 0.0011392000 0.0124090000 0.0066083000 0.0002656000 -0.0017059000 0.0003958000 0.0000124000 -0.0003389000 0.0006216000 -0.0000308000 -0.0004620000 -0.0023195000 -0.0004984000 -0.0034727000 0.0062495000 -0.0002192000 0.0000414000 0.0009066000 -0.0002505000 0.0001056000 -0.0003409000 0.0007900000 -0.0013069000 0.0002239000 -0.0008514000 0.0070036000 -0.0078408000 0.0001467000 -0.0031026000 0.0035836000 0.0001436000 0.0000445000 -0.0004606000 0.0002122000 0.0004625000 -0.0014812000 0.0001892000 0.0002407000 0.0003547000 -0.0006962000 0.0003631000 Diag of Hessian is 0.3778653000 0.3316024000 0.2557041000 0.8049460000 0.6416337000 0.3823814000 0.2582329000 0.2013956000 0.3803661000 0.2736060000 0.1924035000 0.5241994000 0.6927295000 0.1448155000 0.3774782000 0.5452185000 0.0637396000 0.3091660000 0.3653982000 0.3967931000 0.8059739000 0.6744587000 0.1470121000 0.3762756000 0.3406284000 0.2794478000 0.5394558000 0.3326990000 0.0426840000 0.3156142000 0.5130769000 0.3697619000 0.3774011000 0.2639614000 0.2081978000 0.3745718000 0.2711611000 0.2121415000 0.3930130000 0.2766884000 0.2061804000 0.5552167000 0.6805347000 0.1474678000 0.3894701000 0.4425291000 0.0527811000 0.3718209000 0.2985455000 0.2106160000 0.5389183000 0.3218191000 0.0449628000 0.3928758000 0.2945498000 0.2190456000 0.3752533000 0.2947888000 PES Cartesian grad norm 0.021645687 projected Cart. grad norm 0.0202135609 ( point ) in bohr,radian 2.0460101626 2.8463205183 1.8930195344 2.3277619735 2.1106288138 2.0424347219 1.9070166315 -0.9260999815 2.0417434116 1.9786760163 -3.0600916360 2.5570660671 2.0202459052 -1.9982868917 2.7687861857 2.2250381316 3.0037779626 2.8890834162 1.9315566984 1.6677347848 2.3304121766 2.0672685624 1.5808731136 2.0416228149 1.8314690697 -2.6812462707 1.8746361411 2.0530534912 -0.1748956831 2.8912660604 1.9935822221 -0.6250487328 2.0449338596 1.9120740243 -0.9476450926 2.0465937843 1.9035798487 -3.0144827140 2.0347579081 1.9729604684 1.1408840830 2.5391949793 2.0657382252 -1.5668537544 2.7476784169 2.1402379092 3.1973401906 2.0464563005 1.9281356761 2.0975064591 1.8757971555 2.0769506236 0.0871226247 2.0354991214 1.8951701764 0.0129586391 2.0437952303 1.9362831195 ginv I,I is 1.9999997999 1.9999999332 0.8333884328 1.9999999499 0.7711291903 2.0000001319 0.8398098360 1.7639280903 2.0000002329 0.8631422333 1.0757039769 1.9999998218 0.6721324377 1.1134717081 1.9999999737 0.7386729877 0.7638826512 1.9999998175 0.5887540322 1.2764689785 2.0000001386 0.7493770329 1.1588959171 1.9999998885 0.8318941812 1.1101515372 1.9999999771 1.0684879691 2.1111642328 1.9999998868 0.6026454825 1.8222647235 2.0000000638 0.8307356590 1.3773324925 1.9999999450 0.8271588374 0.8447737530 1.9999999857 0.8553799738 1.4122802419 2.0000001807 0.6793043374 1.0719501869 1.9999998706 0.7296641126 0.6900230831 1.9999999808 0.8668787310 1.2368824002 2.0000001786 1.0821793260 2.2856650852 2.0000001646 0.8615940518 1.9278752920 1.8377193216 0.8663031974 gmat I,I is 0.5846997168 0.8643303727 1.8106293575 0.6203409132 1.8823039530 0.8433936701 2.7641206668 2.0989045111 0.8020372519 2.7266186562 1.7184431145 1.4288790165 17.2727930951 3.1130753126 2.3049043082 22.6249134463 15.9963887578 4.5366724122 66.6412616464 32.2309233989 0.9419436719 4.7893574030 3.6701363090 0.9488015984 3.7454494786 3.4196727536 0.9339704039 3.1718185662 2.4732538183 2.8376445852 29.0816704088 25.2727091448 0.9267635396 3.6258275489 3.1448687719 0.9080176837 3.6101175073 3.2638199701 0.8760705388 3.8514609337 3.1534573358 2.7662485086 40.1449932692 21.6111042391 3.1725534734 17.3623594095 19.6638006178 0.8698404839 3.6681821586 3.0414064500 0.9156330966 3.3211236082 2.4205207553 0.8362870987 3.7774786841 3.1702761616 1.0368808268 3.9315577033 ginv*gmat I,I is 0.9999999999 1.0000000000 1.0000000001 1.0000000000 0.9999999999 1.0000000001 1.0000000001 0.9999999997 1.0000000000 1.0000000000 1.0000000001 0.9999999999 1.0000000003 0.9999999998 1.0000000001 0.9999999992 0.9999999987 0.9999999999 0.9999999982 1.0000000011 0.9999999999 1.0000000001 1.0000000000 0.9999999999 0.9999999999 1.0000000000 0.9999999999 0.9999999998 0.9999999998 1.0000000002 0.9999999988 0.9999999998 1.0000000000 1.0000000002 1.0000000001 1.0000000000 1.0000000001 0.9999999999 1.0000000001 0.9999999999 1.0000000000 0.9999999999 1.0000000011 1.0000000014 1.0000000001 1.0000000004 1.0000000002 1.0000000001 0.9999999998 1.0000000002 1.0000000000 0.9999999999 1.0000000001 1.0000000000 0.9999999998 1.0000000001 1.0000000001 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000004 -0.0000000001 0.0000000001 -0.0000000004 0.0000000003 0.0000000009 0.0000000000 0.0000000002 -0.0000000016 0.9999999987 0.0000000001 0.0000000037 -0.0000000011 0.0000000000 -0.0000000001 0.0000000000 0.0000000002 0.0000000001 -0.0000000001 0.0000000001 -0.0000000003 0.0000000001 -0.0000000004 -0.0000000001 0.0000000013 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 -0.0000000002 0.0000000001 -0.0000000004 0.0000000001 0.0000000002 -0.0000000015 0.0000000006 0.0000000001 0.0000000010 0.0000000023 0.0000000000 -0.0000000004 0.0000000003 -0.0000000001 0.0000000000 0.0000000005 -0.0000000001 0.0000000001 0.0000000006 0.0000000000 0.0000000002 PES full grad-metric norm 0.00496463158 metric norm of rsel befor normalization 2.23362471 rgeq(I,I) is -0.1123001478 -0.1276356777 0.0211660256 -0.2629520674 -0.0938048416 -0.1244827083 0.1276327690 -0.0469275905 -0.1186519994 -0.0237617942 -0.0188671443 -0.1805826859 0.1866253656 -0.0085782351 -0.0866862615 -0.0280124661 -0.0213335298 -0.0889589483 0.0014250691 -0.0927244368 -0.1699908872 -0.0574904257 -0.0098898858 -0.1208259266 -0.0009566621 -0.0022141838 -0.1718755663 0.0024743872 -0.0019455533 -0.0827809865 -0.0222285549 0.0959612081 -0.1101595511 0.0452598335 -0.0754393080 -0.1090537897 0.0060388177 -0.0775179416 -0.1136254294 -0.0541864103 -0.0039463652 -0.1071851636 0.0573046693 0.0032388393 -0.0951022899 0.0036566595 -0.0222561696 -0.1232365639 -0.0444380253 0.0099467489 -0.1691072807 0.0025981529 0.0034898990 -0.1244204050 -0.0397643800 -0.1000528710 -0.1336708095 rgrad is 0.0001336791 0.0002618417 0.0011886877 -0.0010390384 -0.0006643999 0.0007817235 0.0012794947 0.0002129213 -0.0002439569 0.0004667964 -0.0008416148 0.0005993574 -0.0001771359 0.0004057976 0.0008398076 0.0007331102 0.0002387078 -0.0000644082 -0.0001475866 0.0012927232 -0.0016781484 0.0015018172 -0.0002135282 0.0005050626 0.0008608089 0.0006396555 0.0001364169 0.0014215707 0.0006810038 -0.0006311132 0.0007565816 -0.0001729999 0.0001485201 -0.0001917716 -0.0000607780 -0.0000625409 -0.0003627353 0.0006958955 -0.0001827408 -0.0001493312 -0.0021102815 0.0011324794 0.0002709777 -0.0006464958 0.0005432025 0.0002374412 0.0000762076 0.0001358594 0.0006257000 0.0012201174 -0.0003995864 0.0002463730 -0.0002486690 0.0000159539 0.0003739251 -0.0000872469 0.0000307948 projected rgnorm 0.00543415255 tang is -0.0002360856 -0.0009567292 0.0029176473 0.0004706820 0.0009046818 0.0002468052 -0.0024227214 0.0000491815 0.0002067003 -0.0008554558 0.0037308383 -0.0011299391 0.0024463362 -0.0038892193 -0.0013863630 -0.0136654094 0.0801268177 0.0027256667 -0.0160171023 -0.1329885994 0.0007340327 -0.0060541760 -0.1931201317 0.0003992990 -0.0026372559 -0.1430935602 -0.0007580518 0.0059559768 0.0047498040 -0.0024567466 -0.0056222275 -0.1484484603 0.0008013630 -0.0065410189 -0.0355110322 0.0003002335 0.0076706201 -0.0336139971 0.0009077382 -0.0016641659 -0.0407380850 -0.0021085245 0.0048061594 -0.1867902982 -0.0007205270 0.0032726419 -0.0159320738 -0.0000269312 0.0000557710 0.0024293911 -0.0013509910 -0.0007938519 0.0266331227 -0.0002281527 0.0012724595 0.0002584424 0.0001399963 -0.0029824456 tang*gmat*told is -1.00186846 tcov is -0.0007882931 -0.0016842894 -0.0052783409 -0.0008143352 -0.0032836991 -0.0277049392 0.0265316450 0.2120869079 -0.1031519159 0.1001044571 -0.2861591461 0.1861392022 0.4097277364 0.2835697963 0.0802563311 -1.1832662720 -0.6936593103 0.1417218956 2.0116552918 1.5158101393 0.0508550237 -0.0366257890 0.9960431490 0.0022246052 -0.2493882615 -0.0349594936 -0.0379335957 -0.2080459365 -0.4571706007 -0.1876699434 0.4306215775 0.0202580996 -0.0075240461 -0.0820839866 0.2507497150 0.0014278982 -0.1795960094 0.3653756221 -0.0438548256 -0.0023268593 0.3334517099 0.0473719473 -0.0831995990 2.6376644616 0.0682044107 0.3657017895 1.3859085915 -0.0404433157 -0.1266296648 0.4946994989 -0.0432451570 -0.0417933912 0.6900109410 0.0531712449 -0.0164613319 0.6209149883 0.0125917656 0.2442072926 delta von pred-step 0.624464964 step-norm of corrector 0.982274175 dstep is 0.0003799708 0.0021208131 -0.0042321405 -0.0030229801 0.0004486348 -0.0003996300 0.0038336529 -0.0010979377 -0.0003086296 0.0011410926 -0.0066182258 0.0041081873 -0.0070963877 0.0106799516 0.0000011002 0.0166165764 -0.0925201245 -0.0014044366 0.0015985909 0.2108340371 -0.0009513609 0.0036666669 0.0453521116 0.0003387348 0.0002531563 0.2085404813 0.0010622406 -0.0058519059 -0.0306599588 0.0001533796 0.0101404342 0.2105945462 -0.0010610038 0.0052327660 0.0493290508 -0.0003503346 -0.0082923202 0.0489667139 -0.0018314400 0.0077686904 0.0492222293 0.0035261325 0.0009109951 0.0484472332 0.0024094424 -0.0032071999 0.0215676764 0.0002067429 -0.0009851204 -0.0048546972 -0.0009907052 0.0032699059 -0.0150693180 0.0003038837 -0.0033749716 -0.0001858147 0.0006806256 0.0054698201 dNewtonStep norm whould be: 4.3347792 +++++++++++++++++++++++++++++++++++++++ Step LA = 26 svd of hessian smallest SVD of hessian is 0.000528780376 Product of SVD of hessian is 8.74743853E-37 vector of singular values of hessian 1.1808325359 1.1495302128 0.8376155207 0.8305468374 0.7357762526 0.6968888900 0.6019948021 0.5691444685 0.5344269415 0.5395586526 0.5121061362 0.5051359192 0.4942925757 0.4684582204 0.4623257784 0.4294043401 0.4142415866 0.4061496262 0.4097498570 0.3978677004 0.3931004560 0.3933319398 0.3851281555 0.3768208374 0.3801231031 0.3798186137 0.3674416153 0.3605283241 0.3260095522 0.3551538420 0.3525381288 0.3522859997 0.3161716301 0.3014146876 0.2804944398 0.2719467173 0.2659821332 0.2634961427 0.2576838658 0.2501693253 0.2405420807 0.2109525243 0.2070164919 0.2029051981 0.1872478271 0.1814772239 0.1472930883 0.1372622700 0.1416080769 0.0989439446 0.0826531907 0.0695772621 0.0528395142 0.0294343049 0.0254381073 0.0113738174 0.0098519990 0.0005287804 0.0006555297 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00980881702 Product of SVD of ginv(i,i) is 5.61380625E-14 vector of singular values 2.6607325857 2.1652877514 1.6572999029 0.7935555816 0.3264128088 7.2115743236 5.3991565329 4.7951377967 4.0994236680 3.8317282993 3.6548018782 3.4435891743 3.2136978250 3.0723545538 2.9682912697 2.8503392994 2.6929892271 2.6361728625 2.3648408835 2.1708054284 1.9343109346 1.7193791514 1.5458681941 1.4088270653 1.1285950334 0.9316185065 0.9194877207 0.8847025950 0.7070121249 0.6675045398 0.6567402764 0.5775429117 0.5100745007 0.4963435512 0.4276176096 0.4157364687 0.3988459972 0.3334119449 0.3077299394 0.2991968247 0.2728998295 0.2626014708 0.2489301901 0.2392252869 0.2429692240 0.2032984154 0.1906515360 0.1728705222 0.1634313986 0.1322001198 0.0959827649 0.0850872704 0.0742133238 0.0537545933 0.0317582994 0.0197388866 0.0098088170 0.0109919367 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 26 ITall = 79+ 1 X is 1.0829027144 1.5073298094 108.2195460719 1.2301985458 120.9558280316 1.0805981264 109.4836565777 -53.1245275427 1.0802804561 113.4351645501 -175.7095320701 1.3553146621 115.3449708830 -113.8814889964 1.4651787157 128.4373538977 166.8027872002 1.5280934727 110.7616392178 107.6340650169 1.2326972258 118.6558482869 93.1758419429 1.0805592095 104.9499527936 -141.6756057109 0.9925765551 117.2960106493 -11.7774707358 1.5300728385 114.8048515174 -23.7464756903 1.0815706288 109.8535871121 -51.4697178683 1.0828250927 108.5919763479 -169.9115508850 1.0757780516 113.4874211559 68.1880688681 1.3455496823 118.4102780583 -86.9982852493 1.4552834081 122.4428403318 184.4298354245 1.0830471321 110.4175933295 119.9001139490 0.9921045654 119.1878567992 4.1283503769 1.0773002490 108.3918809382 0.7318289329 1.0818897226 111.2542482940 told is read 0.0002360856 0.0009567292 -0.0029176473 -0.0004706820 -0.0009046818 -0.0002468052 0.0024227214 -0.0000491815 -0.0002067003 0.0008554558 -0.0037308383 0.0011299391 -0.0024463362 0.0038892193 0.0013863630 0.0136654094 -0.0801268177 -0.0027256667 0.0160171023 0.1329885994 -0.0007340327 0.0060541760 0.1931201317 -0.0003992990 0.0026372559 0.1430935602 0.0007580518 -0.0059559768 -0.0047498040 0.0024567466 0.0056222275 0.1484484603 -0.0008013630 0.0065410189 0.0355110322 -0.0003002335 -0.0076706201 0.0336139971 -0.0009077382 0.0016641659 0.0407380850 0.0021085245 -0.0048061594 0.1867902982 0.0007205270 -0.0032726419 0.0159320738 0.0000269312 -0.0000557710 -0.0024293911 0.0013509910 0.0007938519 -0.0266331227 0.0002281527 -0.0012724595 -0.0002584424 -0.0001399963 0.0029824456 Cartesian Rs * told = 0.245301329 energy= -492.627088 gradient is 0.0000483000 0.0000139000 -0.0000130000 0.0002986000 -0.0009010000 -0.0002263000 -0.0002692000 -0.0004832000 -0.0002158000 0.0002663000 -0.0015075000 -0.0005905000 -0.0055409000 0.0023767000 0.0002288000 0.0034693000 -0.0010287000 0.0011058000 0.0132013000 0.0084208000 0.0000408000 -0.0000447000 -0.0002010000 -0.0003225000 -0.0010251000 0.0002059000 0.0000171000 -0.0003893000 -0.0036787000 -0.0003365000 -0.0031580000 0.0048336000 0.0001141000 -0.0001682000 0.0016321000 -0.0003484000 -0.0001359000 0.0003569000 -0.0000596000 -0.0003878000 0.0001100000 -0.0001529000 0.0085927000 -0.0053646000 0.0008729000 -0.0043095000 0.0045896000 0.0002223000 0.0000651000 -0.0010052000 -0.0000722000 0.0005839000 -0.0005936000 0.0003009000 -0.0000741000 0.0006387000 -0.0003474000 0.0012870000 Diag of Hessian is 0.3773922000 0.3300964000 0.2558224000 0.8125240000 0.6365824000 0.3828188000 0.2578160000 0.2008033000 0.3806887000 0.2736135000 0.1922309000 0.5188120000 0.6954331000 0.1396771000 0.3773208000 0.5572608000 0.0598016000 0.3089280000 0.3625257000 0.3888270000 0.8091090000 0.6782720000 0.1437586000 0.3750320000 0.3436212000 0.2814409000 0.5370395000 0.3341455000 0.0457046000 0.3152538000 0.5293963000 0.3559703000 0.3791695000 0.2656008000 0.2080034000 0.3747220000 0.2735605000 0.2139836000 0.3947281000 0.2758288000 0.1985140000 0.5493899000 0.6785324000 0.1524922000 0.3869485000 0.4491743000 0.0537957000 0.3716489000 0.2989257000 0.2107522000 0.5404550000 0.3177682000 0.0431443000 0.3925366000 0.2957916000 0.2200543000 0.3745052000 0.2944020000 PES Cartesian grad norm 0.0223270289 projected Cart. grad norm 0.0209668507 ( point ) in bohr,radian 2.0463901334 2.8484413315 1.8887873940 2.3247389934 2.1110774486 2.0420350920 1.9108502844 -0.9271979192 2.0414347820 1.9798171089 -3.0667098618 2.5611742544 2.0131495175 -1.9876069401 2.7687872859 2.2416547081 2.9112578381 2.8876789797 1.9331552893 1.8785688219 2.3294608156 2.0709352294 1.6262252252 2.0419615497 1.8317222261 -2.4727057894 1.8756983817 2.0472015853 -0.2055556419 2.8914194400 2.0037226562 -0.4144541865 2.0438728557 1.9173067902 -0.8983160419 2.0462434496 1.8952875285 -2.9655160001 2.0329264681 1.9807291588 1.1901063123 2.5427211117 2.0666492203 -1.5184065212 2.7500878593 2.1370307093 3.2189078671 2.0466630434 1.9271505557 2.0926517619 1.8748064502 2.0802205295 0.0720533068 2.0358030051 1.8917952048 0.0127728244 2.0444758558 1.9417529396 ginv I,I is 1.9999998969 2.0000000694 0.8313641346 1.9999999295 0.7719245998 1.9999999152 0.8408112852 1.7715335375 1.9999997773 0.8631990445 1.0777575066 2.0000000309 0.6687490681 1.1064171360 2.0000000300 0.7411112711 0.7933026631 2.0000001698 0.5894038875 1.2070376864 1.9999999532 0.7509952982 1.1489726114 1.9999998951 0.8318060293 1.1871241001 1.9999999191 1.0642815461 2.0730920403 1.9999999841 0.6049193442 1.9477164765 2.0000000988 0.8329269736 1.4124285130 2.0000001389 0.8246569969 0.8469872383 1.9999998368 0.8587664978 1.4204563018 1.9999999433 0.6787794540 1.0906887006 1.9999999972 0.7272173181 0.6886446126 1.9999999683 0.8658686657 1.2326073805 1.9999999270 1.0829443174 2.2978542674 2.0000000917 0.8597256755 1.9106856284 1.4180508303 0.8683432176 gmat I,I is 0.5841764518 0.8643241513 1.8159577447 0.6202554521 1.8801024600 0.8391119641 2.7562255971 2.1160083265 0.8050024931 2.7288016887 1.7254557274 1.4659812024 17.4280357348 3.1205529326 2.2992076246 22.7008687361 16.2586296403 4.5766109216 67.2276641235 32.4518386321 0.9421152258 4.8089628772 3.6583759981 0.9506353667 3.7516332302 3.4341455831 0.9325837464 3.1956196570 2.4945606435 2.8584214681 28.7862799131 25.4307546060 0.9286369685 3.6499884669 3.1201001139 0.9071066485 3.5898564426 3.3093554518 0.8774329106 3.8424133949 3.1195245182 2.8615372018 40.3279097688 21.7383601039 3.3103852669 17.7588305901 19.7923076420 0.8696097718 3.6922757212 3.0925368118 0.9148559815 3.3219631589 2.4158866027 0.8379802629 3.7966541778 3.2164875314 1.8713941184 4.0096051752 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 1.0000000001 0.9999999999 1.0000000000 1.0000000003 0.9999999998 0.9999999999 1.0000000000 1.0000000001 1.0000000003 1.0000000000 0.9999999997 0.9999999999 1.0000000016 1.0000000008 1.0000000005 1.0000000014 1.0000000004 1.0000000001 0.9999999998 1.0000000001 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000000 0.9999999997 1.0000000004 0.9999999996 1.0000000000 1.0000000000 1.0000000003 0.9999999997 0.9999999999 1.0000000000 0.9999999997 1.0000000001 1.0000000002 0.9999999998 1.0000000000 1.0000000033 1.0000000002 1.0000000002 0.9999999997 1.0000000016 1.0000000000 1.0000000005 1.0000000000 1.0000000002 1.0000000003 1.0000000000 1.0000000000 0.9999999998 0.9999999996 1.0000000000 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000002 -0.0000000001 0.0000000000 0.0000000002 0.0000000002 -0.0000000002 0.0000000004 0.0000000000 -0.0000000002 -0.0000000007 1.0000000008 -0.0000000005 -0.0000000033 -0.0000000015 0.0000000000 -0.0000000001 -0.0000000001 0.0000000000 0.0000000001 0.0000000002 0.0000000000 0.0000000000 0.0000000002 0.0000000003 -0.0000000002 0.0000000003 0.0000000000 0.0000000001 0.0000000002 0.0000000000 0.0000000003 0.0000000000 -0.0000000001 0.0000000000 -0.0000000001 -0.0000000001 -0.0000000022 0.0000000005 -0.0000000003 0.0000000011 -0.0000000014 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 -0.0000000002 -0.0000000001 -0.0000000001 0.0000000001 -0.0000000003 0.0000000001 -0.0000000004 PES full grad-metric norm 0.00417961785 metric norm of rsel befor normalization 2.22837773 rgeq(I,I) is -0.1106369563 -0.1270455385 0.0215410936 -0.2628640088 -0.0936424384 -0.1242498194 0.1273418054 -0.0464000706 -0.1189184368 -0.0243303109 -0.0195454327 -0.1781679093 0.1910894652 -0.0126173180 -0.0832110876 -0.0383745058 -0.0226756344 -0.0891823111 0.0016884162 -0.0924706415 -0.1704390419 -0.0570453439 -0.0085156429 -0.1223367186 -0.0001415479 -0.0010797718 -0.1716839645 0.0081142774 0.0008819559 -0.0815861504 -0.0222166269 0.1020066837 -0.1106894504 0.0439972795 -0.0752679751 -0.1094822988 0.0080438877 -0.0781144670 -0.1149136339 -0.0539509705 -0.0041074456 -0.1052191385 0.0576236562 0.0032877954 -0.0944932402 0.0077105721 -0.0219637654 -0.1230929851 -0.0446952009 0.0081221642 -0.1694044977 -0.0008166625 0.0013824022 -0.1242835894 -0.0389812540 -0.1067817582 -0.1401825042 projected rgnorm 0.00365000317 tang is -0.0002544039 -0.0011246957 0.0022852106 0.0012835363 0.0041708587 0.0001345415 -0.0006388158 -0.0017455119 0.0002816079 -0.0020267473 0.0001373576 -0.0032711594 0.0010245012 -0.0000213916 -0.0026186675 -0.0156201801 0.0719359336 0.0017329361 -0.0076067075 -0.1942132910 0.0012592939 -0.0075925965 -0.2004522032 -0.0002735133 -0.0086108279 -0.2057262091 -0.0013110624 0.0089947133 -0.0245731678 -0.0024641014 -0.0101491138 -0.2191406107 0.0022625023 -0.0104222834 0.0008981369 -0.0000697043 0.0092460650 0.0049100821 -0.0002884274 0.0013368450 -0.0062613197 -0.0022896287 0.0065720759 -0.1938737060 -0.0004141081 0.0015519505 -0.0010375088 0.0002505120 -0.0012170094 0.0023262334 -0.0007483564 0.0000382442 0.0294255631 -0.0002195785 0.0011099377 0.0012298021 -0.0001190012 -0.0010498097 tang*gmat*told is -0.933071447 tcov is -0.0007949548 -0.0033809625 -0.0063963828 -0.0024750297 -0.0092060506 0.0240117825 -0.0683626415 0.0037005086 -0.0866008343 0.0843800563 -0.1987908939 0.1000838626 -0.0143814229 0.4366745729 0.0725387977 -0.7987624017 0.2477872488 0.0517676397 1.2396144317 1.8931018815 0.0401179767 -0.1139314278 0.9487051225 -0.0096320243 -0.3127541546 0.0216513492 -0.0743719734 -0.2411743567 -0.6564507349 -0.0959760620 0.8655979646 -0.0450069019 -0.0098030242 0.0188169693 0.1431585998 0.0270135958 -0.2049262531 0.2919718422 -0.0422454225 0.0557798881 0.3262005825 -0.0255205277 0.1323996822 2.5503473345 0.0337894683 0.1690125479 0.9187173800 -0.0629283335 -0.0780750766 0.4306009992 -0.0494670074 -0.0321026966 0.6242376669 0.0616703621 -0.0535293737 0.5071035379 0.0365674164 0.1739693702 delta von pred-step 0.381751953 step-norm of corrector 0.590662024 dstep is -0.0002307264 0.0000089263 0.0019325912 -0.0002492395 0.0007838152 0.0002603016 -0.0009735163 -0.0010441496 0.0001821278 -0.0009605367 0.0021610328 -0.0002781689 -0.0017189342 -0.0070053176 0.0009666327 0.0070526034 0.0164376960 -0.0015132904 -0.0067730112 0.0493327205 -0.0006912269 0.0052097738 0.1029228256 -0.0002378031 0.0060815967 0.0555149768 -0.0000062828 -0.0054023267 0.0383738738 0.0010933120 0.0080864337 0.0671089820 -0.0015469176 0.0064982810 -0.0185475179 0.0004123005 -0.0047370997 -0.0211136410 0.0008436183 -0.0018296952 -0.0119468717 0.0004320504 -0.0061889742 0.1073971223 -0.0008644009 -0.0005749637 -0.0262705863 -0.0005356028 0.0026650912 -0.0020882929 0.0005697910 -0.0008317411 -0.0136285719 0.0001181155 -0.0008082448 -0.0031687373 -0.0002704852 -0.0021402483 dNewtonStep norm whould be: 15.0909504 +++++++++++++++++++++++++++++++++++++++ Step LA = 26 svd of hessian smallest SVD of hessian is 0.000285663255 Product of SVD of hessian is 2.83693479E-38 vector of singular values of hessian 1.1932353991 1.1400923338 0.8375918855 0.8284905726 0.7324034069 0.6832817017 0.6030108731 0.5695423821 0.5339612842 0.5386193885 0.5079599151 0.5049514322 0.4950477596 0.4686332460 0.4619298999 0.4299182362 0.4143483060 0.4091736161 0.4062664487 0.3986566771 0.3932655025 0.3933322282 0.3850780482 0.3768199938 0.3799461778 0.3803237783 0.3672337477 0.3604882936 0.3555774460 0.3525675321 0.3529011287 0.3255738826 0.3186914441 0.3016027872 0.2800400306 0.2717302830 0.2663600128 0.2635479732 0.2579137383 0.2406064431 0.2453039520 0.2115947610 0.2077626459 0.2043069913 0.1877275345 0.1814286501 0.1477226933 0.1375648149 0.1415690894 0.0982005313 0.0827412864 0.0682613968 0.0521578424 0.0297120712 0.0252267534 0.0002856633 0.0007396593 0.0096127254 0.0102333977 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00951973273 Product of SVD of ginv(i,i) is 1.04763665E-13 vector of singular values 2.6620238919 2.1653685854 1.6560144551 0.7943345171 0.3265918267 7.3380928112 5.4138141913 4.7124289825 4.0968937691 3.8617159956 3.6609685902 3.4573061621 3.2187317016 3.0887551793 2.9833202456 2.8833573210 2.7125922330 2.6271693053 2.3909285603 2.1620488045 1.9476367977 1.7313886886 1.5409283664 1.4360138799 1.1314094244 0.9859764271 0.9233482054 0.8793447994 0.7146538865 0.6738949468 0.6579276667 0.6141094213 0.5167042841 0.5011522468 0.4362422075 0.4243465133 0.4159705147 0.3988643160 0.3072719311 0.3003482440 0.2728493030 0.2627158848 0.2503618487 0.2448151216 0.2421893934 0.2046287638 0.1968436182 0.1722932614 0.1628636369 0.1351512020 0.0948747740 0.0860615843 0.0752663950 0.0544011438 0.0324314293 0.0199309264 0.0095197327 0.0110968978 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 26 ITall = 79+ 2 X is 1.0827806193 1.5073345330 108.3302753906 1.2300666540 121.0007373341 1.0807358720 109.4278782037 -53.1843529090 1.0803768340 113.3801298518 -175.5857140135 1.3551674615 115.2464832071 -114.2828641293 1.4656902356 128.8414383096 167.7445978075 1.5272926741 110.3735742598 110.4606216928 1.2323314444 118.9543463354 99.0728854671 1.0804333696 105.2984026200 -138.4948318418 0.9925732304 116.9864801276 -9.5788097239 1.5306513942 115.2681700381 -19.9014142540 1.0807520355 110.2259111853 -52.5324123621 1.0830432727 108.3205605267 -171.1212734061 1.0762244750 113.3825873417 67.5035635428 1.3457783134 118.0556759555 -80.8448834122 1.4548259870 122.4098973372 182.9246417017 1.0827637034 110.5702918072 119.7804635817 0.9924060857 119.1402015418 3.3474907268 1.0773627530 108.3455719202 0.5502736609 1.0817465880 111.1316211011 told is read 0.0002544039 0.0011246957 -0.0022852106 -0.0012835363 -0.0041708587 -0.0001345415 0.0006388158 0.0017455119 -0.0002816079 0.0020267473 -0.0001373576 0.0032711594 -0.0010245012 0.0000213916 0.0026186675 0.0156201801 -0.0719359336 -0.0017329361 0.0076067075 0.1942132910 -0.0012592939 0.0075925965 0.2004522032 0.0002735133 0.0086108279 0.2057262091 0.0013110624 -0.0089947133 0.0245731678 0.0024641014 0.0101491138 0.2191406107 -0.0022625023 0.0104222834 -0.0008981369 0.0000697043 -0.0092460650 -0.0049100821 0.0002884274 -0.0013368450 0.0062613197 0.0022896287 -0.0065720759 0.1938737060 0.0004141081 -0.0015519505 0.0010375088 -0.0002505120 0.0012170094 -0.0023262334 0.0007483564 -0.0000382442 -0.0294255631 0.0002195785 -0.0011099377 -0.0012298021 0.0001190012 0.0010498097 Cartesian Rs * told = 0.357731862 energy= -492.627334 gradient is 0.0000216000 -0.0001688000 -0.0000488000 0.0001894000 0.0000299000 -0.0001521000 -0.0002214000 -0.0006592000 -0.0001607000 -0.0000264000 -0.0012747000 -0.0009903000 -0.0052998000 0.0030350000 0.0000202000 0.0025423000 0.0004565000 0.0008949000 0.0109957000 0.0085253000 -0.0000156000 -0.0001984000 -0.0006403000 -0.0003429000 -0.0009506000 0.0002277000 -0.0001126000 -0.0008688000 -0.0033123000 -0.0001768000 -0.0025617000 0.0049559000 -0.0001212000 0.0001933000 0.0012741000 -0.0002784000 -0.0000277000 -0.0001163000 0.0002535000 -0.0003281000 0.0003948000 -0.0006491000 0.0089682000 -0.0046278000 0.0005126000 -0.0048759000 0.0032639000 0.0001112000 0.0001819000 -0.0010519000 -0.0001139000 0.0004820000 -0.0002194000 0.0003139000 -0.0001695000 0.0002867000 -0.0005400000 0.0008692000 Diag of Hessian is 0.3777056000 0.3302707000 0.2556802000 0.8127979000 0.6387328000 0.3825165000 0.2578645000 0.2009763000 0.3804136000 0.2744272000 0.1924350000 0.5194983000 0.7014989000 0.1362104000 0.3762524000 0.5640907000 0.0562958000 0.3095396000 0.3662548000 0.3777827000 0.8110308000 0.6777821000 0.1406054000 0.3754641000 0.3431181000 0.2795835000 0.5367477000 0.3356910000 0.0469348000 0.3142474000 0.5283568000 0.3439473000 0.3812246000 0.2648740000 0.2060374000 0.3741793000 0.2745649000 0.2154116000 0.3937242000 0.2773118000 0.1978316000 0.5491941000 0.6691846000 0.1605986000 0.3879972000 0.4488207000 0.0528473000 0.3723411000 0.2981881000 0.2099812000 0.5389189000 0.3177570000 0.0440136000 0.3923687000 0.2962068000 0.2204678000 0.3746976000 0.2947598000 PES Cartesian grad norm 0.0206817471 projected Cart. grad norm 0.0191475207 ( point ) in bohr,radian 2.0461594070 2.8484502578 1.8907199852 2.3244897540 2.1118612638 2.0422953935 1.9098767681 -0.9282420688 2.0416169098 1.9788565723 -3.0645488290 2.5608960855 2.0114305833 -1.9946122577 2.7697539187 2.2487073115 2.9276955342 2.8861656892 1.9263822780 1.9279015423 2.3287695888 2.0761450031 1.7291480509 2.0417237467 1.8378038228 -2.4171908126 1.8756920990 2.0417992585 -0.1671817681 2.8925127522 2.0118090899 -0.3473452045 2.0423259381 1.9238050712 -0.9168635597 2.0466557502 1.8905504288 -2.9866296411 2.0337700863 1.9788994635 1.1781594407 2.5431531620 2.0604602461 -1.4110093989 2.7492234584 2.1364557456 3.1926372807 2.0461274406 1.9298156469 2.0905634691 1.8753762412 2.0793887884 0.0584247349 2.0359211206 1.8909869600 0.0096040872 2.0442053705 1.9396126913 ginv I,I is 2.0000001585 2.0000000889 0.8321116009 1.9999999546 0.7722214732 2.0000000807 0.8403568944 1.7712925746 1.9999998100 0.8627961179 1.0780445703 2.0000000315 0.6683999537 1.1044038657 1.9999999973 0.7425065853 0.7993733308 2.0000002309 0.5879023961 1.1948790523 2.0000001202 0.7529411741 1.1134512326 1.9999998665 0.8337909282 1.2174257983 1.9999998776 1.0623713777 2.0588511248 2.0000001705 0.6063093909 1.9999279643 2.0000001775 0.8355820666 1.4283663120 2.0000002399 0.8227031695 0.8461035926 2.0000001251 0.8575059824 1.4310235364 1.9999998543 0.6774861465 1.1147073956 1.9999999310 0.7271620495 0.6865982550 2.0000000601 0.8672440469 1.2348777533 2.0000000170 1.0820920947 2.2806216055 2.0000000779 0.8595908796 1.9078751829 1.8481365237 0.8712499450 gmat I,I is 0.5844075697 0.8645234862 1.8138734868 0.6203738000 1.8789917288 0.8379412620 2.7506222929 2.1217698927 0.8062558315 2.7267273891 1.7383468479 1.4683811468 17.2210181979 3.1006307865 2.2926820103 22.7288459854 16.3466245816 4.5506328339 68.2531974372 32.7452923250 0.9424090463 4.7788960544 3.6239776954 0.9487739912 3.7440240623 3.4146815626 0.9320376390 3.2017397245 2.5144872651 2.8389042731 28.0399615602 25.1667509147 0.9252169931 3.6368977657 3.0916980959 0.9047774738 3.5865419503 3.2993933104 0.8759665935 3.8437758300 3.1187085859 2.7404602449 41.4008039759 21.5864945407 3.1494715341 17.6458652040 19.6526566477 0.8659876455 3.6686206695 3.0487978889 0.9154172868 3.3244175476 2.4128933379 0.8368805645 3.7795202158 3.1845301653 1.0204267887 3.8395294064 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 0.9999999999 1.0000000001 0.9999999999 1.0000000000 1.0000000001 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000006 1.0000000002 1.0000000000 0.9999999996 1.0000000020 1.0000000003 1.0000000004 1.0000000004 1.0000000000 0.9999999999 0.9999999998 1.0000000001 0.9999999997 0.9999999999 1.0000000001 1.0000000001 0.9999999999 1.0000000002 0.9999999993 1.0000000014 0.9999999999 1.0000000001 0.9999999999 1.0000000001 1.0000000001 1.0000000000 1.0000000000 1.0000000000 1.0000000002 1.0000000001 1.0000000045 0.9999999995 0.9999999995 0.9999999999 1.0000000002 1.0000000000 1.0000000003 1.0000000000 0.9999999999 1.0000000000 1.0000000001 1.0000000001 0.9999999999 1.0000000002 1.0000000000 0.9999999997 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000002 -0.0000000003 0.0000000000 0.0000000001 0.0000000003 0.0000000001 0.0000000011 -0.0000000004 0.0000000000 -0.0000000008 1.0000000020 -0.0000000007 -0.0000000047 -0.0000000020 0.0000000001 -0.0000000001 0.0000000000 0.0000000002 0.0000000002 0.0000000005 0.0000000000 0.0000000000 0.0000000002 0.0000000003 0.0000000019 -0.0000000003 0.0000000000 0.0000000001 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 -0.0000000001 0.0000000003 0.0000000004 -0.0000000002 -0.0000000041 0.0000000027 -0.0000000004 0.0000000019 -0.0000000009 -0.0000000001 -0.0000000002 0.0000000005 0.0000000000 -0.0000000005 0.0000000003 -0.0000000002 0.0000000000 0.0000000000 0.0000000001 -0.0000000004 PES full grad-metric norm 0.00364433162 metric norm of rsel befor normalization 2.18899942 rgeq(I,I) is -0.1114374208 -0.1270977372 0.0212872939 -0.2625627271 -0.0925836825 -0.1242320584 0.1275229273 -0.0466723936 -0.1188090316 -0.0241259777 -0.0191640591 -0.1791137097 0.1893852507 -0.0104557884 -0.0819121834 -0.0369133150 -0.0232620412 -0.0896965130 0.0016207957 -0.0912738975 -0.1702428850 -0.0550784626 -0.0060385879 -0.1232237620 0.0001231920 -0.0008281894 -0.1715659499 0.0084494987 0.0025189334 -0.0812822605 -0.0226027643 0.1044517978 -0.1113875408 0.0450568464 -0.0747415114 -0.1094162266 0.0074339084 -0.0789551696 -0.1147812941 -0.0532814277 -0.0044975111 -0.1047843846 0.0582010943 0.0020756360 -0.0947077146 0.0043053128 -0.0216134986 -0.1233483444 -0.0446831786 0.0087336873 -0.1689118222 0.0011870011 0.0018357029 -0.1241955427 -0.0387506310 -0.1011736929 -0.1255903547 projected rgnorm 0.00108302488 tang is -0.0002036961 -0.0011667926 0.0014777667 0.0016185924 0.0060197584 0.0000645808 0.0006995385 -0.0030557317 0.0001948431 -0.0026771829 -0.0025852441 -0.0041585197 0.0006830635 0.0033984337 -0.0024032766 -0.0168945272 0.0500663854 0.0011876778 -0.0033675914 -0.2155778515 0.0015442680 -0.0082763422 -0.2006481979 -0.0008453942 -0.0128021996 -0.2289118274 -0.0015027403 0.0104407693 -0.0440154121 -0.0026600605 -0.0109207558 -0.2465289817 0.0028132719 -0.0107338131 0.0242636459 -0.0001342279 0.0088391060 0.0293600825 -0.0009838678 0.0037581704 0.0183632096 -0.0020054075 0.0079839028 -0.1904452431 0.0001330260 -0.0010828854 0.0021190348 0.0003066186 -0.0014619175 0.0011167431 -0.0002145313 0.0009551806 0.0287294409 -0.0000743244 0.0006006072 0.0009943665 -0.0003993006 0.0000761108 tang*gmat*told is -0.980760637 tcov is -0.0006842909 -0.0040722596 -0.0062364031 -0.0032868666 -0.0122304345 0.0621192293 -0.1564082508 -0.1370457602 -0.0782309799 0.0992211791 -0.1372892953 0.0654128617 -0.1273479760 0.4864569308 0.0712068035 -0.5349684968 0.8726861163 -0.0135419845 0.6009599103 2.0707063885 0.0325547471 -0.1472854778 0.9014387123 -0.0100974789 -0.2977081958 0.0504634173 -0.0916315335 -0.2290383242 -0.7291111300 -0.0341992465 1.0761452450 -0.0987315870 -0.0103338154 0.0715420742 0.0454843576 0.0428768222 -0.1959042972 0.2090650076 -0.0398158781 0.0813722633 0.2780796915 -0.0818496907 0.2077165824 2.5827128786 0.0013857736 0.0412651344 0.5535099830 -0.0861353448 -0.0328423647 0.4105818710 -0.0484145241 -0.0347424218 0.5927660321 0.0673307354 -0.0726173143 0.4190616002 0.0250212108 0.1110561527 delta von pred-step 0.134110262 step-norm of corrector 0.20704634 dstep is -0.0000866897 0.0004049797 0.0005522236 -0.0001608878 -0.0005434167 0.0001087400 -0.0010987423 0.0001633044 0.0000724415 0.0006784293 0.0006300430 0.0000590011 0.0004605619 -0.0031607031 0.0000162290 0.0019813953 0.0085060579 -0.0001051047 0.0004317789 0.0059635744 -0.0003144439 0.0015605086 0.0387708978 0.0000234365 0.0016522791 0.0086830863 -0.0000848866 -0.0014302052 0.0081781640 0.0007340558 0.0014506365 0.0112020090 -0.0002388694 0.0012992185 -0.0011871808 0.0000905352 -0.0010316583 -0.0015583678 0.0002372108 -0.0012298827 0.0003129019 0.0004384244 -0.0020424545 0.0368393476 0.0000932419 0.0005972760 -0.0067771231 -0.0000547671 0.0006554710 -0.0006194511 0.0002197146 -0.0005759059 -0.0055983367 0.0000862266 -0.0003135821 -0.0004187879 0.0006678658 -0.0000948890 dNewtonStep norm whould be: 10.2247097 +++++++++++++++++++++++++++++++++++++++ Step LA = 26 svd of hessian smallest SVD of hessian is 0.000331739571 Product of SVD of hessian is 4.26215831E-37 vector of singular values of hessian 1.1933814306 1.1362550118 0.8377706914 0.8279160487 0.7303204095 0.6780414030 0.6028282717 0.5694866332 0.5339789003 0.5382496547 0.5071598282 0.5046035969 0.4949719077 0.4686841859 0.4617538826 0.4299988231 0.4143164973 0.4090912938 0.4061953186 0.3987330954 0.3932999387 0.3931315555 0.3850578796 0.3767802235 0.3798585944 0.3802807226 0.3670354329 0.3605052864 0.3552840512 0.3525475501 0.3530413410 0.3253408232 0.3197135242 0.3014759376 0.2798616038 0.2717516581 0.2665168464 0.2635100494 0.2579894528 0.2404033217 0.2439826083 0.2117402188 0.2046574931 0.2079309486 0.1881126010 0.1815653580 0.1480244502 0.1375899160 0.1416507628 0.0980126763 0.0827377237 0.0679612444 0.0523701868 0.0299643323 0.0253105877 0.0103723527 0.0089190900 0.0003317396 0.0007827087 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00933725424 Product of SVD of ginv(i,i) is 1.10026921E-13 vector of singular values 2.6618458514 2.1654027916 1.6561602502 0.7943251232 0.3265680401 7.3645210202 5.4207865742 4.6933074347 4.0953829834 3.8687749783 3.6604936822 3.4589371857 3.2195940351 3.0901537667 2.9853172201 2.8868513822 2.7177421201 2.6225212366 2.3933258783 2.1601894852 1.9495766443 1.7335796689 1.5383755844 1.4406981361 1.1315963299 0.9939185304 0.9229013343 0.8776189500 0.7168169425 0.6753486148 0.6575891315 0.6184419911 0.5174448795 0.5016718549 0.4406203635 0.4251423249 0.4171468807 0.3990869257 0.3073378414 0.2998736787 0.2730584882 0.2626141459 0.2504676696 0.2450434765 0.2422389597 0.2050023679 0.1970377532 0.1722525252 0.1626747131 0.1361431684 0.0861849390 0.0943235905 0.0755217661 0.0544779670 0.0326272289 0.0199474360 0.0093372542 0.0111791718 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 26 ITall = 79+ 3 X is 1.0827347451 1.5075488389 108.3619154707 1.2299815159 120.9696018490 1.0807934147 109.3649249065 -53.1749962551 1.0804151684 113.4190009864 -175.5496152095 1.3551986835 115.2728714611 -114.4639590763 1.4656988236 128.9549638968 168.2319590232 1.5272370551 110.3983133697 110.8023093382 1.2321650479 119.0437568904 101.2942942812 1.0804457717 105.3930712374 -137.9973276465 0.9925283104 116.9045354051 -9.1102354429 1.5310398397 115.3512853852 -19.2595864173 1.0806256313 110.3003509194 -52.6004328134 1.0830911819 108.2614508611 -171.2105613059 1.0763500015 113.3121202534 67.5214915013 1.3460103175 117.9386519343 -78.7341442760 1.4548753285 122.4441187328 182.5363411485 1.0827347219 110.6078475278 119.7449716497 0.9925223536 119.1072045630 3.0267296600 1.0774083821 108.3276049910 0.5262788845 1.0821000073 111.1261843639 told is read 0.0002036961 0.0011667926 -0.0014777667 -0.0016185924 -0.0060197584 -0.0000645808 -0.0006995385 0.0030557317 -0.0001948431 0.0026771829 0.0025852441 0.0041585197 -0.0006830635 -0.0033984337 0.0024032766 0.0168945272 -0.0500663854 -0.0011876778 0.0033675914 0.2155778515 -0.0015442680 0.0082763422 0.2006481979 0.0008453942 0.0128021996 0.2289118274 0.0015027403 -0.0104407693 0.0440154121 0.0026600605 0.0109207558 0.2465289817 -0.0028132719 0.0107338131 -0.0242636459 0.0001342279 -0.0088391060 -0.0293600825 0.0009838678 -0.0037581704 -0.0183632096 0.0020054075 -0.0079839028 0.1904452431 -0.0001330260 0.0010828854 -0.0021190348 -0.0003066186 0.0014619175 -0.0011167431 0.0002145313 -0.0009551806 -0.0287294409 0.0000743244 -0.0006006072 -0.0009943665 0.0003993006 -0.0000761108 Cartesian Rs * told = 0.399348051 energy= -492.627488 gradient is 0.0000033000 -0.0000464000 -0.0000148000 0.0000400000 0.0000499000 -0.0001170000 -0.0003048000 -0.0006679000 -0.0001436000 0.0000946000 -0.0012798000 -0.0009211000 -0.0050171000 0.0030909000 0.0000359000 0.0026840000 0.0010650000 0.0009493000 0.0106004000 0.0085407000 -0.0000489000 -0.0003377000 -0.0004816000 -0.0003043000 -0.0008984000 0.0002856000 -0.0001984000 -0.0008886000 -0.0033505000 -0.0001205000 -0.0023382000 0.0050136000 -0.0001306000 0.0002385000 0.0011738000 -0.0002446000 -0.0000176000 -0.0000926000 0.0003246000 -0.0004265000 0.0004253000 -0.0005726000 0.0090278000 -0.0047247000 0.0006135000 -0.0047009000 0.0028126000 0.0001118000 0.0002353000 -0.0010828000 -0.0001288000 0.0004904000 -0.0002693000 0.0003187000 -0.0002035000 0.0002517000 -0.0003028000 0.0008971000 Diag of Hessian is 0.3778201000 0.3298948000 0.2556474000 0.8132026000 0.6391172000 0.3823879000 0.2580199000 0.2011187000 0.3803263000 0.2743197000 0.1923482000 0.5193246000 0.7016075000 0.1351808000 0.3759564000 0.5642364000 0.0555219000 0.3093786000 0.3684849000 0.3732479000 0.8118289000 0.6769536000 0.1396871000 0.3755139000 0.3431206000 0.2789736000 0.5368042000 0.3360050000 0.0470518000 0.3137407000 0.5272262000 0.3402903000 0.3815712000 0.2647609000 0.2057223000 0.3740814000 0.2747098000 0.2157798000 0.3934478000 0.2776611000 0.1978005000 0.5485070000 0.6664712000 0.1636062000 0.3878339000 0.4482201000 0.0530494000 0.3724304000 0.2980292000 0.2098320000 0.5383562000 0.3179567000 0.0443838000 0.3922555000 0.2962627000 0.2205710000 0.3738940000 0.2952906000 PES Cartesian grad norm 0.0203851337 projected Cart. grad norm 0.0187948309 ( point ) in bohr,radian 2.0460727173 2.8488552374 1.8912722087 2.3243288662 2.1113178471 2.0424041335 1.9087780258 -0.9280787644 2.0416893514 1.9795350015 -3.0639187860 2.5609550866 2.0118911452 -1.9977729607 2.7697701476 2.2506887068 2.9362015920 2.8860605845 1.9268140569 1.9338651168 2.3284551449 2.0777055117 1.7679189487 2.0417471833 1.8394561019 -2.4085077264 1.8756072125 2.0403690533 -0.1590036041 2.8932468080 2.0132597264 -0.3361431956 2.0420870687 1.9251042896 -0.9180507406 2.0467462854 1.8895187705 -2.9881880090 2.0340072971 1.9776695808 1.1784723426 2.5435915863 2.0584177916 -1.3741700514 2.7493167003 2.1370530216 3.1858601576 2.0460726735 1.9304711179 2.0899440180 1.8755959557 2.0788128825 0.0528263981 2.0360073471 1.8906733779 0.0091852993 2.0448732364 1.9395178023 ginv I,I is 2.0000000286 2.0000000594 0.8322513393 2.0000000412 0.7720505878 2.0000001335 0.8398571765 1.7684386390 1.9999998728 0.8628818119 1.0779781938 2.0000002362 0.6684108265 1.1041463908 2.0000000783 0.7429191853 0.8005992412 2.0000000156 0.5880207747 1.1962557643 1.9999999921 0.7534891158 1.1016983642 2.0000000533 0.8343386860 1.2238959198 2.0000001962 1.0618821465 2.0566104713 1.9999998305 0.6064845572 2.0112560181 1.9999999173 0.8359696155 1.4319236487 1.9999999336 0.8221773267 0.8460650018 2.0000000761 0.8568382832 1.4305647218 1.9999998788 0.6768882075 1.1249336459 2.0000000713 0.7271500339 0.6863880927 2.0000000505 0.8674688834 1.2361547060 1.9999999555 1.0815821947 2.2737285586 2.0000000242 0.8594170985 1.9084760727 1.8968222036 0.8711063179 gmat I,I is 0.5844579626 0.8645476467 1.8134349293 0.6202969022 1.8796352165 0.8380294174 2.7498163280 2.1244615530 0.8063711856 2.7263963146 1.7417774200 1.4671012925 17.1626517887 3.0953995964 2.2919066363 22.7275553318 16.3874828794 4.5623933423 68.9299602023 32.8230169312 0.9425482922 4.7738101208 3.6163015548 0.9485311312 3.7421892107 3.4110213260 0.9318807628 3.2023412850 2.5202487801 2.8342260845 27.8694400108 25.1975961594 0.9247597434 3.6344049613 3.0863924909 0.9042103389 3.5849872733 3.3008896331 0.8759347651 3.8463849688 3.1203319045 2.7292152714 41.9084440142 21.5960294749 3.1436404143 17.6650105993 19.6109656081 0.8649608091 3.6664619872 3.0468066824 0.9157096817 3.3267160630 2.4164150065 0.8371589213 3.7771553495 3.1837294655 0.9712282530 3.8363536357 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000001 0.9999999999 1.0000000000 0.9999999998 0.9999999999 1.0000000001 0.9999999998 1.0000000000 0.9999999991 1.0000000002 0.9999999999 1.0000000010 1.0000000000 1.0000000003 1.0000000021 0.9999999974 1.0000000000 1.0000000001 1.0000000001 0.9999999999 0.9999999998 0.9999999996 0.9999999999 1.0000000000 0.9999999998 1.0000000001 0.9999999988 0.9999999979 0.9999999999 1.0000000000 0.9999999998 1.0000000000 0.9999999999 1.0000000003 1.0000000001 1.0000000000 1.0000000001 1.0000000001 0.9999999997 1.0000000012 1.0000000003 0.9999999993 0.9999999985 0.9999999999 1.0000000001 1.0000000001 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000002 1.0000000000 1.0000000001 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000005 0.0000000001 -0.0000000001 0.0000000004 -0.0000000002 0.0000000004 0.0000000017 0.0000000000 -0.0000000002 -0.0000000022 1.0000000000 0.0000000001 0.0000000007 0.0000000017 -0.0000000001 -0.0000000003 0.0000000002 0.0000000000 0.0000000003 -0.0000000003 0.0000000000 0.0000000001 -0.0000000002 -0.0000000002 -0.0000000011 -0.0000000014 0.0000000000 -0.0000000004 -0.0000000001 0.0000000000 0.0000000002 0.0000000001 -0.0000000001 0.0000000001 -0.0000000004 0.0000000001 0.0000000009 0.0000000018 0.0000000002 -0.0000000001 0.0000000009 0.0000000000 0.0000000000 0.0000000002 -0.0000000001 0.0000000001 0.0000000005 0.0000000000 -0.0000000001 0.0000000004 0.0000000001 0.0000000002 PES full grad-metric norm 0.00362535698 metric norm of rsel befor normalization 2.17932049 rgeq(I,I) is -0.1116589828 -0.1269179690 0.0212288154 -0.2626598394 -0.0919963505 -0.1242164071 0.1273324565 -0.0466728338 -0.1187842570 -0.0240550988 -0.0189712207 -0.1792481901 0.1880779027 -0.0097535890 -0.0817582577 -0.0356452298 -0.0234527288 -0.0895923277 0.0015924724 -0.0904965821 -0.1702996206 -0.0538721082 -0.0049687130 -0.1234535419 0.0002342022 -0.0007231803 -0.1715532835 0.0079846558 0.0025929176 -0.0810857259 -0.0229269928 0.1047504767 -0.1114893237 0.0452032557 -0.0746608694 -0.1094061681 0.0074264189 -0.0791944355 -0.1147233732 -0.0530407432 -0.0046159399 -0.1045488965 0.0581528195 0.0017856199 -0.0947099753 0.0035073823 -0.0214751430 -0.1233621493 -0.0446724613 0.0087994889 -0.1687514983 0.0015190019 0.0018271968 -0.1241498122 -0.0386808581 -0.1006124654 -0.1231645946 projected rgnorm 0.000217078047 tang is -0.0001996719 -0.0012259023 0.0012247019 0.0017336210 0.0063803375 0.0000327244 0.0010053815 -0.0032998832 0.0001819340 -0.0027668989 -0.0032903129 -0.0043537562 0.0007769236 0.0042112608 -0.0021730608 -0.0173882965 0.0425243273 0.0010254514 -0.0023949285 -0.2174549174 0.0015742012 -0.0080940313 -0.2008027328 -0.0009857740 -0.0138438956 -0.2312521395 -0.0015282167 0.0106593257 -0.0488629719 -0.0027468315 -0.0109004445 -0.2497139885 0.0028829381 -0.0105287033 0.0309834222 -0.0001376934 0.0085895749 0.0362302045 -0.0011378963 0.0043726507 0.0255668902 -0.0018451083 0.0081056774 -0.1891507974 0.0003013397 -0.0019611422 0.0028409542 0.0003301278 -0.0015248540 0.0007479008 -0.0000188571 0.0013593221 0.0274941344 -0.0000489864 0.0004276100 0.0009309783 -0.0004618114 0.0004939888 tang*gmat*told is -0.999380909 tcov is -0.0006179146 -0.0041155641 -0.0060054074 -0.0034478774 -0.0127474263 0.0736277889 -0.1821131102 -0.1748916349 -0.0759589939 0.1054049828 -0.1164209849 0.0600951958 -0.1326162075 0.4888894691 0.0688002373 -0.4803448241 1.0460102154 -0.0319347550 0.3759385038 2.1143880958 0.0312197045 -0.1569675042 0.8924307770 -0.0086280277 -0.2877939370 0.0561208107 -0.0946918897 -0.2237793212 -0.7382442423 -0.0173486818 1.1235143040 -0.1491761049 -0.0091896212 0.0820195279 0.0120824074 0.0475639556 -0.1909224405 0.1848592991 -0.0406389728 0.0896300581 0.2576692928 -0.0911063954 0.1893715237 2.6289498242 -0.0065890999 0.0326650263 0.4334182842 -0.0929593977 -0.0208142331 0.4101681126 -0.0484109936 -0.0365311664 0.5875706677 0.0677226914 -0.0760177512 0.3940304605 0.0282454168 0.0913650029 delta von pred-step 0.0341817248 step-norm of corrector 0.0528649196 dstep is -0.0000081696 0.0001002791 0.0000101822 -0.0000160787 -0.0001317124 0.0000120778 -0.0001901446 0.0000633659 0.0000063095 0.0002124188 -0.0000449198 -0.0000015244 0.0002624695 -0.0004915929 -0.0000317844 0.0001637646 -0.0005058492 -0.0000842200 0.0010613977 -0.0011104342 -0.0000505102 0.0002596951 0.0113465686 -0.0000205180 0.0001576048 -0.0002905614 -0.0000475102 -0.0002370558 0.0000363522 0.0002212437 0.0000519908 -0.0000602614 -0.0000069509 0.0002351559 0.0007919791 0.0000007900 -0.0001808062 0.0007339869 0.0000179226 -0.0003693348 0.0011796360 0.0000937365 -0.0003781786 0.0101636830 0.0000217803 0.0000047415 -0.0000826330 -0.0000067694 0.0001580662 -0.0001431037 0.0000892241 -0.0001260346 -0.0002276636 0.0000294308 -0.0000694000 -0.0001136336 0.0000444917 0.0000191418 dNewtonStep norm whould be: 6.79235942 +++++++++++++++++++++++++++++++++++++++ Step LA = 26 svd of hessian smallest SVD of hessian is 0.000323710334 Product of SVD of hessian is 4.0483118E-37 vector of singular values of hessian 1.1924205460 1.1352742296 0.8377102896 0.8276788166 0.7297241300 0.6765052173 0.6028443208 0.5694256559 0.5340531175 0.5381105600 0.5071427391 0.5045124914 0.4949601920 0.4686408171 0.4616964409 0.4300123941 0.4143255332 0.4090626167 0.4061696141 0.3987505518 0.3932948528 0.3931021155 0.3850755272 0.3767952312 0.3798473127 0.3802783868 0.3669983506 0.3605183865 0.3552616520 0.3525383270 0.3530553680 0.3252381294 0.3199784323 0.3013756440 0.2798486201 0.2717510752 0.2665740960 0.2634877541 0.2579922233 0.2403297904 0.2435381851 0.2117748380 0.2046719599 0.2079977752 0.1882094986 0.1815766055 0.1481129048 0.1375735724 0.1416709388 0.0979954055 0.0827356459 0.0678934256 0.0523854796 0.0300431009 0.0253427579 0.0103650033 0.0087146006 0.0003237103 0.0007516347 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00929523356 Product of SVD of ginv(i,i) is 1.09816409E-13 vector of singular values 2.6617560875 2.1654014175 1.6562427905 0.7942836514 0.3265538308 7.3651687241 5.4238687898 4.6906259131 4.0953031439 3.8692836909 3.6598140638 3.4588387177 3.2199850908 3.0891008974 2.9856152088 2.8870871301 2.7183990554 2.6210290098 2.3933767671 2.1600818780 1.9496801506 1.7336299451 1.5382616548 1.4406380621 1.1315083074 0.9935838162 0.9227562454 0.8772299128 0.7170973290 0.6753092939 0.6574864541 0.6183377775 0.5173618272 0.5017762579 0.4405260618 0.4251643014 0.4171715601 0.3990314020 0.3073341628 0.2998258305 0.2731520370 0.2626121896 0.2504863275 0.2450464328 0.2422761187 0.2050714197 0.1970578824 0.1722911924 0.1627269123 0.1363370052 0.0861631118 0.0755092145 0.0941968426 0.0545000775 0.0326601921 0.0199439102 0.0092952336 0.0112019689 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 26 ITall = 79+ 4 X is 1.0827304219 1.5076019043 108.3624988704 1.2299730074 120.9620552853 1.0807998060 109.3540304252 -53.1713656543 1.0804185073 113.4311716859 -175.5521889272 1.3551978768 115.2879098585 -114.4921252761 1.4656820040 128.9643469160 168.2029759993 1.5271924878 110.4591269806 110.7386861426 1.2321383190 119.0586363258 101.9444047765 1.0804349141 105.4021013268 -138.0139755899 0.9925031691 116.8909531076 -9.1081526158 1.5311569168 115.3542642390 -19.2630391390 1.0806219530 110.3138243589 -52.5550557529 1.0830915999 108.2510914268 -171.1685069523 1.0763594857 113.2909589287 67.5890796656 1.3460599207 117.9169838983 -78.1518081366 1.4548868541 122.4443904013 182.5316066245 1.0827311397 110.6169040540 119.7367724113 0.9925695689 119.0999833105 3.0136854967 1.0774239562 108.3236286631 0.5197681587 1.0821235513 111.1272811072 told is read 0.0001996719 0.0012259023 -0.0012247019 -0.0017336210 -0.0063803375 -0.0000327244 -0.0010053815 0.0032998832 -0.0001819340 0.0027668989 0.0032903129 0.0043537562 -0.0007769236 -0.0042112608 0.0021730608 0.0173882965 -0.0425243273 -0.0010254514 0.0023949285 0.2174549174 -0.0015742012 0.0080940313 0.2008027328 0.0009857740 0.0138438956 0.2312521395 0.0015282167 -0.0106593257 0.0488629719 0.0027468315 0.0109004445 0.2497139885 -0.0028829381 0.0105287033 -0.0309834222 0.0001376934 -0.0085895749 -0.0362302045 0.0011378963 -0.0043726507 -0.0255668902 0.0018451083 -0.0081056774 0.1891507974 -0.0003013397 0.0019611422 -0.0028409542 -0.0003301278 0.0015248540 -0.0007479008 0.0000188571 -0.0013593221 -0.0274941344 0.0000489864 -0.0004276100 -0.0009309783 0.0004618114 -0.0004939888 Cartesian Rs * told = 0.40364154 energy= -492.627546 gradient is -0.0000002000 -0.0000049000 -0.0000024000 0.0000013000 0.0000026000 -0.0001119000 -0.0003345000 -0.0006638000 -0.0001434000 0.0001410000 -0.0013022000 -0.0009005000 -0.0049835000 0.0030941000 0.0000619000 0.0027882000 0.0011386000 0.0009718000 0.0106706000 0.0085950000 -0.0000465000 -0.0003841000 -0.0004598000 -0.0003001000 -0.0008931000 0.0002991000 -0.0002232000 -0.0008789000 -0.0033778000 -0.0001136000 -0.0022788000 0.0050438000 -0.0001337000 0.0002495000 0.0011658000 -0.0002411000 -0.0000201000 -0.0000904000 0.0003285000 -0.0004388000 0.0004304000 -0.0005561000 0.0091392000 -0.0047780000 0.0006373000 -0.0047137000 0.0027524000 0.0001123000 0.0002595000 -0.0010882000 -0.0001345000 0.0005015000 -0.0002773000 0.0003247000 -0.0002071000 0.0002419000 -0.0002896000 0.0009070000 Diag of Hessian is 0.3778319000 0.3297861000 0.2556430000 0.8132713000 0.6390129000 0.3823738000 0.2580591000 0.2011389000 0.3803206000 0.2742508000 0.1923138000 0.5192785000 0.7012584000 0.1350955000 0.3758929000 0.5636665000 0.0555156000 0.3093646000 0.3687947000 0.3717151000 0.8119552000 0.6769292000 0.1395047000 0.3755634000 0.3432099000 0.2788233000 0.5368703000 0.3360176000 0.0470156000 0.3136110000 0.5267214000 0.3393126000 0.3815799000 0.2647051000 0.2056641000 0.3740885000 0.2746933000 0.2158343000 0.3934436000 0.2777175000 0.1978348000 0.5483835000 0.6655493000 0.1643874000 0.3878007000 0.4481875000 0.0530533000 0.3724423000 0.2979924000 0.2097964000 0.5381422000 0.3180237000 0.0445432000 0.3922166000 0.2963005000 0.2206062000 0.3738355000 0.2953300000 PES Cartesian grad norm 0.020520016 projected Cart. grad norm 0.0189176059 ( point ) in bohr,radian 2.0460645477 2.8489555165 1.8912823910 2.3243127875 2.1111861347 2.0424162113 1.9085878812 -0.9280153984 2.0416956610 1.9797474203 -3.0639637059 2.5609535621 2.0121536148 -1.9982645537 2.7697383632 2.2508524714 2.9356957428 2.8859763645 1.9278754547 1.9327546825 2.3284046345 2.0779652068 1.7792655173 2.0417266654 1.8396137067 -2.4087982878 1.8755597023 2.0401319975 -0.1589672519 2.8934680517 2.0133117172 -0.3362034569 2.0420801178 1.9253394455 -0.9172587615 2.0467470754 1.8893379643 -2.9874540220 2.0340252196 1.9773002460 1.1796519786 2.5436853228 2.0580396130 -1.3640063684 2.7493384806 2.1370577631 3.1857775246 2.0460659041 1.9306291841 2.0898009143 1.8756851797 2.0786868478 0.0525987345 2.0360367779 1.8906039779 0.0090716657 2.0449177281 1.9395369441 ginv I,I is 2.0000000441 2.0000001052 0.8322376505 2.0000001095 0.7719998685 2.0000001030 0.8397678482 1.7678674022 2.0000001672 0.8629232954 1.0779695118 2.0000000376 0.6684547588 1.1042009637 2.0000001093 0.7429635970 0.8008493610 2.0000000564 0.5882931694 1.1975878299 2.0000000025 0.7535941340 1.0985723883 2.0000001013 0.8344100932 1.2241093486 2.0000001776 1.0618282185 2.0565455190 2.0000000884 0.6064588144 2.0118363059 2.0000000169 0.8360023041 1.4325227198 2.0000000913 0.8220742373 0.8460625946 2.0000000173 0.8566664404 1.4295951473 2.0000000374 0.6767875078 1.1288674135 1.9999999685 0.7271173184 0.6863286150 2.0000000206 0.8675199155 1.2362955983 1.9999998794 1.0814418815 2.2723303934 2.0000000681 0.8593730093 1.9082865668 1.8952242632 0.8710870734 gmat I,I is 0.5844556699 0.8645447057 1.8134610963 0.6202775570 1.8798154741 0.8381543181 2.7499510452 2.1245726592 0.8062936325 2.7263566132 1.7419247714 1.4662818145 17.1546413242 3.0951908026 2.2914658300 22.7119074230 16.3954504028 4.5649149720 69.0461082374 32.8431876003 0.9425849671 4.7728704895 3.6147194909 0.9485043380 3.7418263537 3.4104760541 0.9318996674 3.2020541302 2.5209044890 2.8337113250 27.8587323405 25.2120791550 0.9246922235 3.6344493311 3.0860781281 0.9042102890 3.5842842485 3.3014316154 0.8759829846 3.8471628446 3.1209168276 2.7279136616 42.0534048402 21.5962498253 3.1441585370 17.6889406671 19.5920148376 0.8645380995 3.6665770816 3.0473704279 0.9157784048 3.3275718089 2.4173547673 0.8373219465 3.7768559955 3.1838526514 0.9726976246 3.8364851340 ginv*gmat I,I is 0.9999999999 1.0000000000 1.0000000001 1.0000000001 1.0000000000 1.0000000000 0.9999999999 0.9999999999 0.9999999999 1.0000000000 0.9999999999 1.0000000001 1.0000000002 0.9999999999 0.9999999999 0.9999999991 1.0000000000 0.9999999999 0.9999999978 1.0000000012 1.0000000001 1.0000000005 1.0000000000 1.0000000000 1.0000000000 1.0000000001 1.0000000000 1.0000000000 1.0000000000 0.9999999998 1.0000000011 1.0000000016 0.9999999999 1.0000000001 1.0000000001 0.9999999998 1.0000000001 0.9999999999 1.0000000000 1.0000000005 0.9999999996 0.9999999999 0.9999999987 0.9999999999 1.0000000002 0.9999999995 0.9999999996 1.0000000000 1.0000000001 1.0000000000 0.9999999999 1.0000000000 0.9999999999 1.0000000000 0.9999999998 1.0000000002 1.0000000001 0.9999999998 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000002 0.0000000000 0.0000000001 -0.0000000001 0.0000000002 0.0000000011 -0.0000000002 0.0000000000 -0.0000000016 1.0000000000 0.0000000000 0.0000000003 -0.0000000001 0.0000000000 0.0000000001 0.0000000001 0.0000000001 0.0000000001 -0.0000000002 0.0000000001 0.0000000000 -0.0000000002 0.0000000000 -0.0000000011 0.0000000005 0.0000000001 0.0000000000 0.0000000002 0.0000000000 0.0000000002 0.0000000000 0.0000000000 -0.0000000002 -0.0000000003 -0.0000000001 -0.0000000006 0.0000000004 -0.0000000001 0.0000000002 0.0000000004 -0.0000000001 -0.0000000002 0.0000000001 -0.0000000001 -0.0000000002 0.0000000001 0.0000000000 0.0000000001 0.0000000000 -0.0000000001 0.0000000000 PES full grad-metric norm 0.00364732267 metric norm of rsel befor normalization 2.17957854 rgeq(I,I) is -0.1116610661 -0.1268682725 0.0212366569 -0.2627604394 -0.0919326382 -0.1242089138 0.1272784006 -0.0466496938 -0.1187881966 -0.0240580531 -0.0189407161 -0.1792734375 0.1878676324 -0.0097463956 -0.0817808537 -0.0357255225 -0.0234708363 -0.0895804824 0.0015957055 -0.0902440436 -0.1703107278 -0.0534901275 -0.0046295062 -0.1235092005 0.0002738588 -0.0007114473 -0.1715537163 0.0079702364 0.0026277240 -0.0810289152 -0.0230628650 0.1046081816 -0.1114830554 0.0451880691 -0.0746621458 -0.1094137027 0.0074800611 -0.0792358963 -0.1147243000 -0.0529934550 -0.0046515153 -0.1044962688 0.0581009853 0.0018182341 -0.0947009517 0.0034908303 -0.0214425679 -0.1233654291 -0.0446705527 0.0087948570 -0.1686854533 0.0015112161 0.0018091168 -0.1241374998 -0.0386545641 -0.1007070042 -0.1228157818 projected rgnorm 2.3566526E-05 tang is -0.0002014195 -0.0012156429 0.0012106800 0.0017422066 0.0063164648 0.0000269848 0.0009936620 -0.0032669075 0.0001843502 -0.0027391327 -0.0032674872 -0.0043609255 0.0007462586 0.0042796881 -0.0020460024 -0.0171609043 0.0419874016 0.0010757133 -0.0029291709 -0.2132814639 0.0015608438 -0.0079244061 -0.2029726018 -0.0009866887 -0.0137567024 -0.2273342815 -0.0015007080 0.0106143022 -0.0478881176 -0.0028262550 -0.0106488478 -0.2455377883 0.0028262038 -0.0103671704 0.0305004694 -0.0001232331 0.0084689331 0.0356786272 -0.0011366259 0.0045797285 0.0251744208 -0.0017861673 0.0080265324 -0.1905798150 0.0003165843 -0.0019989241 0.0023629412 0.0003347850 -0.0015335647 0.0007325796 -0.0000126635 0.0014279674 0.0269274941 -0.0000475897 0.0004266628 0.0009428553 -0.0004676970 0.0005312204 tang*gmat*told is -1.00040878 tcov is -0.0006095399 -0.0040781339 -0.0059435422 -0.0034285625 -0.0126285163 0.0744801828 -0.1825686095 -0.1714971188 -0.0765367179 0.1073108807 -0.1131100772 0.0671793521 -0.0979250816 0.4756830793 0.0686528220 -0.5156908003 1.0424710083 -0.0332811807 0.3416311635 2.0967589635 0.0317659441 -0.1566189738 0.9035077714 -0.0072826359 -0.2845971631 0.0531785508 -0.0939853413 -0.2210484908 -0.7284134148 -0.0188008544 1.1320598928 -0.1800358493 -0.0083589075 0.0785987314 0.0069311296 0.0486665634 -0.1913003139 0.1876881103 -0.0426801296 0.0911922396 0.2561379101 -0.0873268009 0.1547270570 2.6825828761 -0.0076992371 0.0555535988 0.4286196232 -0.0941276914 -0.0220065567 0.4195040518 -0.0483751934 -0.0381171504 0.5970579697 0.0669968207 -0.0749430145 0.3976887068 0.0299973883 0.0896783404 Convergence (no ERROR) - go to next Pred, LA= 26 Energy at pes(x*) = -4.92627546E+02 ch2 1.08273042 cc3 1.5076019 cch3 108.362499 oc4 1.22997301 occ4 120.962055 hc5 1.08079981 hcc5 109.35403 dih5 -53.1713657 hc6 1.08041851 hcc6 113.431172 dih6 -175.552189 nc7 1.35519788 ncc7 115.28791 dih7 -114.492125 cn8 1.465682 cnc8 128.964347 dih8 168.202976 cc9 1.52719249 ccn9 110.459127 dih9 110.738686 oc10 1.23213832 occ10 119.058636 dih10 101.944405 hc11 1.08043491 hcn11 105.402101 dih11 -138.013976 hn12 0.992503169 hnc12 116.890953 dih12 -9.10815262 cc13 1.53115692 ccn13 115.354264 dih13 -19.2630391 hc14 1.08062195 hcc14 110.313824 dih14 -52.5550558 hc15 1.0830916 hcc15 108.251091 dih15 -171.168507 hc16 1.07635949 hcc16 113.290959 dih16 67.5890797 nc17 1.34605992 ncc17 117.916984 dih17 -78.1518081 cn18 1.45488685 cnc18 122.44439 dih18 182.531607 hc19 1.08273114 hcn19 110.616904 dih19 119.736772 hn20 0.992569569 hnc20 119.099983 dih20 3.0136855 hc21 1.07742396 hcn21 108.323629 dih21 0.519768159 hc22 1.08212355 hcn22 111.127281 new step of NewtonTrajectory: Predictor energy before predictor -492.627546 in a.u. absolute in kcal to global Min: 6.03617726 guess point of predictor ch2 1.0826704014 cc3 1.5067407399 cch3 108.4590247078 oc4 1.2315808572 occ4 120.8493062956 hc5 1.0808663845 hcc5 109.2409636672 dih5 -53.0704887549 hc6 1.0804654230 hcc6 113.4185644911 dih6 -175.3194660921 nc7 1.3535068051 ncc7 115.6731604064 dih7 -114.8430939429 cn8 1.4663513563 cnc8 128.4138139245 dih8 169.9183466545 cc9 1.5275321342 ccn9 111.2025862313 dih9 102.9395904286 oc10 1.2325162634 occ10 118.9592631510 dih10 105.9876252432 hc11 1.0801145589 hcn11 105.3785275868 dih11 -145.3803914366 hn12 0.9922974802 hnc12 117.0990499590 dih12 -7.8847733643 cc13 1.5318520476 ccn13 114.7964384492 dih13 -26.7751982459 hc14 1.0812155323 hcc14 110.1420238142 dih14 -53.6546296697 hc15 1.0830807682 hcc15 108.5264621476 dih15 -172.2730530150 hc16 1.0768979860 hcc16 112.9462965940 dih16 66.5889616250 nc17 1.3450115522 ncc17 117.8258989796 dih17 -74.5839898633 cn18 1.4542448014 cnc18 122.5287434743 dih18 182.2151419709 hc19 1.0827401764 hcn19 110.6026953147 dih19 119.9538339993 hn20 0.9936138575 hnc20 118.9521077912 dih20 2.7393547759 hc21 1.0773755355 hcn21 108.4704397940 dih21 0.6208343098 hc22 1.0823512560 hcn22 111.0242817871 Node 27 ITall 84 30 27 0.000100000012 84 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 27 svd of hessian smallest SVD of hessian is 0.000391261546 Product of SVD of hessian is 3.50821657E-37 vector of singular values of hessian 1.1985329617 1.1228971918 0.8311285323 0.8236760690 0.7283491838 0.6666511544 0.6047731232 0.5693834951 0.5357947000 0.5348381584 0.5088915562 0.5023638376 0.4954883081 0.4704559586 0.4629681639 0.4290455314 0.4141325872 0.4065151308 0.4074841378 0.3995726437 0.3933293971 0.3931095786 0.3851611978 0.3772330510 0.3800154486 0.3802373353 0.3677123936 0.3607146237 0.3552516321 0.3528539094 0.3527046726 0.3255512663 0.3218626984 0.2993700476 0.2792364253 0.2730958718 0.2667956066 0.2638376660 0.2579313848 0.2404864283 0.2421012415 0.2130488821 0.2095769282 0.2047831134 0.1902478990 0.1816579363 0.1494604152 0.1377195024 0.1416928083 0.0987040124 0.0827153693 0.0679751432 0.0523658827 0.0314489354 0.0257008182 0.0094576962 0.0063514271 0.0003912615 0.0020239451 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00897294611 Product of SVD of ginv(i,i) is 1.02102747E-13 vector of singular values 2.6609254832 2.1658264456 1.6567259496 0.7939803588 0.3264221428 7.1542553041 5.4814508312 4.7630381410 4.0944959125 3.8583932971 3.6479026454 3.4577078987 3.2207537070 3.0816181001 2.9896963574 2.8967101956 2.7090914735 2.6077783301 2.3730576609 2.1782002945 1.9519778036 1.7352296958 1.5399403749 1.4197156873 1.1329224114 0.9815768053 0.9209673332 0.8762085608 0.7226824497 0.6747075242 0.6570211605 0.6138833381 0.5171373213 0.5020667865 0.4367144133 0.4249578234 0.4149176483 0.3982407413 0.3060036188 0.2973018345 0.2768154834 0.2614819918 0.2514105614 0.2463198972 0.2430038351 0.2052707242 0.1968760139 0.1725206046 0.1644989253 0.1366005594 0.0936379274 0.0853714774 0.0757511814 0.0535534036 0.0327863854 0.0200676394 0.0089729461 0.0114191812 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 27 ITall = 84+ 0 X is 1.0826704014 1.5067407399 108.4590247078 1.2315808572 120.8493062956 1.0808663845 109.2409636672 -53.0704887549 1.0804654230 113.4185644911 -175.3194660921 1.3535068051 115.6731604064 -114.8430939429 1.4663513563 128.4138139245 169.9183466545 1.5275321342 111.2025862313 102.9395904286 1.2325162634 118.9592631510 105.9876252432 1.0801145589 105.3785275868 -145.3803914366 0.9922974802 117.0990499590 -7.8847733643 1.5318520476 114.7964384492 -26.7751982459 1.0812155323 110.1420238142 -53.6546296697 1.0830807682 108.5264621476 -172.2730530150 1.0768979860 112.9462965940 66.5889616250 1.3450115522 117.8258989796 -74.5839898633 1.4542448014 122.5287434743 182.2151419709 1.0827401764 110.6026953147 119.9538339993 0.9936138575 118.9521077912 2.7393547759 1.0773755355 108.4704397940 0.6208343098 1.0823512560 111.0242817871 IFLAG is 0 told is read 0.0002014195 0.0012156429 -0.0012106800 -0.0017422066 -0.0063164648 -0.0000269848 -0.0009936620 0.0032669075 -0.0001843502 0.0027391327 0.0032674872 0.0043609255 -0.0007462586 -0.0042796881 0.0020460024 0.0171609043 -0.0419874016 -0.0010757133 0.0029291709 0.2132814639 -0.0015608438 0.0079244061 0.2029726018 0.0009866887 0.0137567024 0.2273342815 0.0015007080 -0.0106143022 0.0478881176 0.0028262550 0.0106488478 0.2455377883 -0.0028262038 0.0103671704 -0.0305004694 0.0001232331 -0.0084689331 -0.0356786272 0.0011366259 -0.0045797285 -0.0251744208 0.0017861673 -0.0080265324 0.1905798150 -0.0003165843 0.0019989241 -0.0023629412 -0.0003347850 0.0015335647 -0.0007325796 0.0000126635 -0.0014279674 -0.0269274941 0.0000475897 -0.0004266628 -0.0009428553 0.0004676970 -0.0005312204 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = 0.396562397 energy= -492.629887 gradient is -0.0000054000 -0.0000844000 -0.0000372000 0.0004552000 -0.0006902000 -0.0000748000 -0.0002354000 -0.0004531000 -0.0001293000 0.0000372000 -0.0009660000 -0.0008844000 -0.0041187000 0.0048252000 0.0007590000 0.0034606000 0.0030735000 0.0018377000 0.0122871000 0.0097783000 0.0003163000 -0.0017049000 -0.0003003000 -0.0000997000 -0.0003869000 0.0004913000 -0.0000694000 -0.0005846000 -0.0021818000 -0.0003289000 -0.0043712000 0.0061283000 -0.0003617000 0.0002822000 0.0007757000 -0.0002675000 0.0003414000 -0.0008739000 0.0010698000 -0.0009641000 0.0003816000 -0.0011378000 0.0104963000 -0.0057196000 0.0004034000 -0.0042636000 0.0022293000 0.0000849000 0.0001864000 -0.0007209000 0.0000418000 0.0005122000 -0.0008404000 0.0002995000 0.0001185000 0.0002267000 -0.0001940000 0.0006307000 Diag of Hessian is 0.3779877000 0.3308676000 0.2556773000 0.8053913000 0.6442477000 0.3822474000 0.2583991000 0.2014423000 0.3802519000 0.2738700000 0.1922560000 0.5230664000 0.6987361000 0.1391588000 0.3748604000 0.5654777000 0.0580599000 0.3083707000 0.3675123000 0.3629222000 0.8097245000 0.6760512000 0.1402514000 0.3769961000 0.3424914000 0.2766842000 0.5378193000 0.3352561000 0.0455639000 0.3130548000 0.5225101000 0.3374974000 0.3797668000 0.2631188000 0.2054606000 0.3743080000 0.2727538000 0.2146513000 0.3929067000 0.2797960000 0.2023152000 0.5520713000 0.6559693000 0.1714356000 0.3890222000 0.4445430000 0.0529291000 0.3723866000 0.2979932000 0.2099350000 0.5340077000 0.3222297000 0.0485149000 0.3923022000 0.2955500000 0.2198968000 0.3732507000 0.2960133000 PES Cartesian grad norm 0.0235345591 projected Cart. grad norm 0.0215920428 ( point ) in bohr,radian 2.0459511253 2.8473281512 1.8929670847 2.3273511841 2.1092182936 2.0425420265 1.9066144940 -0.9262547644 2.0417843188 1.9795273833 -3.0599019261 2.5577578988 2.0188775053 -2.0043901125 2.7710032561 2.2412438580 2.9656346087 2.8866182034 1.9408512665 1.7966347836 2.3291188462 2.0762308177 1.8498330269 2.0411212816 1.8392022673 -2.5373664984 1.8751710065 2.0437639727 -0.1376152560 2.8947816589 2.0035758205 -0.4673153673 2.0432018204 1.9223409604 -0.9364499467 2.0467266064 1.8941440900 -3.0067319876 2.0350428380 1.9712847535 1.1621966258 2.5417041929 2.0564498813 -1.3017361924 2.7481251765 2.1385300020 3.1802541744 2.0460829810 1.9303811948 2.0935893537 1.8776585998 2.0761059331 0.0478107602 2.0359452760 1.8931663155 0.0108356028 2.0453480277 1.9377392668 ginv I,I is 1.9999997923 1.9999999222 0.8331888519 1.9999998931 0.7706919205 1.9999999022 0.8394081602 1.7601626565 1.9999998037 0.8631660499 1.0752016312 2.0000001019 0.6713792366 1.1100638182 1.9999998862 0.7415122846 0.7850819755 1.9999999137 0.5909214444 1.2519107228 2.0000000362 0.7527333895 1.0774587961 2.0000002084 0.8343013989 1.1699235134 1.9999999409 1.0644501923 2.0847045290 1.9999998331 0.6037081842 1.9327818365 2.0000001055 0.8341898870 1.4078840240 1.9999998438 0.8233595664 0.8436272932 1.9999999636 0.8539600617 1.4132145827 2.0000000710 0.6768507234 1.1607615103 1.9999999293 0.7283760799 0.6870633008 2.0000000995 0.8677171507 1.2371901352 2.0000000709 1.0797283876 2.2598360289 2.0000000942 0.8605736658 1.9181909375 1.8428113390 0.8704779216 gmat I,I is 0.5846589553 0.8642921107 1.8110612589 0.6201274718 1.8839816054 0.8424323179 2.7585051078 2.1145161225 0.8033719398 2.7242284618 1.7401086460 1.4335546042 17.0084808689 3.0981578333 2.2886353388 22.1854205502 16.3537289467 4.5925305129 69.7400274556 33.0178668800 0.9427011878 4.7693301818 3.6209430830 0.9482125247 3.7352357278 3.4044665822 0.9334075810 3.1864197118 2.5055288562 2.8259553285 28.1881335522 25.5199911377 0.9248358742 3.6261497747 3.1095408118 0.9057925083 3.5896013341 3.2881860153 0.8764664345 3.8610127932 3.1428070137 2.7207078406 43.4728656489 21.5303262284 3.1565579963 17.8656214950 19.3248942675 0.8609302611 3.6675538718 3.0566330507 0.9167262854 3.3388036683 2.4358329076 0.8395206422 3.7701076005 3.1745490014 1.0248366581 3.8462427408 ginv*gmat I,I is 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000000 0.9999999999 0.9999999999 0.9999999998 0.9999999999 0.9999999996 1.0000000001 1.0000000002 1.0000000009 0.9999999999 0.9999999998 0.9999999995 1.0000000009 0.9999999998 0.9999999975 0.9999999988 1.0000000000 0.9999999999 1.0000000002 0.9999999999 0.9999999999 0.9999999998 1.0000000000 0.9999999998 1.0000000001 0.9999999999 1.0000000005 1.0000000003 0.9999999999 0.9999999999 1.0000000000 0.9999999999 1.0000000001 0.9999999998 1.0000000000 1.0000000001 1.0000000000 0.9999999998 0.9999999974 0.9999999995 0.9999999995 1.0000000009 0.9999999999 0.9999999999 1.0000000001 1.0000000001 1.0000000000 0.9999999997 0.9999999998 0.9999999999 0.9999999998 0.9999999997 0.9999999999 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.0000000002 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 0.0000000001 1.0000000009 -0.0000000007 -0.0000000028 -0.0000000019 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 0.0000000001 0.0000000004 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000023 0.0000000001 0.0000000000 0.0000000000 -0.0000000002 0.0000000001 -0.0000000003 0.0000000000 -0.0000000002 0.0000000000 0.0000000004 -0.0000000001 -0.0000000029 0.0000000016 -0.0000000004 0.0000000011 -0.0000000002 -0.0000000001 -0.0000000002 0.0000000003 0.0000000000 -0.0000000003 0.0000000001 0.0000000000 -0.0000000001 0.0000000001 0.0000000001 -0.0000000003 PES full grad-metric norm 0.00618257573 metric norm of rsel befor normalization 2.20663944 rgeq(I,I) is -0.1122873029 -0.1273447487 0.0212870048 -0.2623384904 -0.0939847749 -0.1244308559 0.1270409962 -0.0468864372 -0.1186263215 -0.0234790948 -0.0185313322 -0.1813129640 0.1861941163 -0.0075829721 -0.0837585910 -0.0353078253 -0.0231513730 -0.0897757192 0.0016832054 -0.0884938926 -0.1697733845 -0.0513107665 -0.0025054531 -0.1230891810 0.0002917495 -0.0015115410 -0.1714526374 0.0068785853 0.0023178667 -0.0811638236 -0.0239989447 0.0979828161 -0.1107847891 0.0453207293 -0.0750741302 -0.1093442310 0.0069785703 -0.0791192843 -0.1141515597 -0.0529987068 -0.0047381297 -0.1057597349 0.0588095840 0.0019226769 -0.0948740387 0.0028870541 -0.0217053693 -0.1233139532 -0.0445078725 0.0088611011 -0.1675892119 0.0018357219 0.0018151838 -0.1242453966 -0.0388111148 -0.1018338383 -0.1215440486 rgrad is -0.0001286590 0.0001845985 0.0011568691 -0.0006326661 -0.0016936020 0.0017007302 0.0019555912 0.0010313177 -0.0007969611 0.0006603301 -0.0013548071 0.0010561294 -0.0001893383 0.0008275471 0.0006970119 0.0002798104 0.0009189702 -0.0007311877 -0.0000724792 0.0012482504 -0.0016744123 0.0011211674 -0.0006837286 0.0007760889 0.0003220734 0.0006883423 0.0002518489 0.0035772313 -0.0000986317 -0.0005733954 0.0008670159 -0.0009786679 0.0005739635 -0.0009086554 0.0004389008 -0.0001470194 -0.0014346892 0.0013815741 0.0000286914 -0.0002171961 -0.0021964203 0.0011861640 0.0007086614 -0.0008377861 0.0006017196 0.0000440057 0.0002136004 0.0001086263 0.0004076003 0.0013136537 -0.0004141297 0.0002278056 -0.0002999864 0.0000310315 0.0002316766 0.0003717558 0.0001810073 projected rgnorm 0.007548207 tang is -0.0000831398 0.0010999578 0.0014946283 -0.0017441312 -0.0035434083 0.0001484199 -0.0026078451 0.0016796546 0.0000215136 0.0012976011 0.0045296657 0.0023204384 -0.0031416066 -0.0008315209 0.0016903727 0.0096246943 0.0476478873 0.0033363645 -0.0285970025 0.0978018021 0.0001037112 -0.0020125899 -0.1930616516 0.0009607938 0.0010362311 0.0808733506 0.0007903001 -0.0006172017 0.0351699107 -0.0038557671 0.0094341245 0.0837217142 -0.0010433190 0.0000171347 -0.0267321534 0.0005018380 -0.0010665171 -0.0257580447 -0.0003087804 0.0082192258 -0.0311344953 0.0003916756 0.0047619911 -0.1700125990 0.0001361667 0.0034158239 -0.0197664653 0.0000647568 -0.0006584086 0.0018166061 -0.0024428552 0.0018695576 -0.0030455526 -0.0003310545 0.0005918201 0.0007769175 0.0000118589 -0.0012489904 tang*gmat*told is -0.45990499 tcov is -0.0003625241 0.0007839309 -0.0006875417 0.0019725991 0.0056653576 0.0264431760 -0.0024026301 0.3099297560 -0.0891781526 0.1514845331 0.0047331919 0.4397510264 1.9535090403 -0.4731554182 0.0229233595 -2.5163660683 -0.5906729344 -0.1054563018 -0.5650132886 -0.5948172861 0.0581368351 0.0373912981 1.0218110693 0.0754506599 -0.0227065026 -0.1081806024 0.0245730583 0.0206120071 0.2208935262 -0.1768778991 0.7557386690 -1.0190153051 0.0192741357 -0.1544872204 -0.0780379240 0.0507522668 -0.1203305723 0.2806255993 -0.1077078152 0.0215343211 0.1501792982 0.1291908910 -2.0096223322 3.5072879210 -0.0875281137 1.2685811166 0.6960219703 -0.0619063150 -0.1788407849 0.6623545672 -0.0139698006 -0.1470044005 0.7503121793 -0.0173352384 0.0223728754 0.5109968408 0.0649185984 0.0246884337 delta von pred-step 0.477415985 step-norm of corrector 0.923825749 dstep is 0.0004252995 0.0011632078 -0.0047362572 -0.0022989405 0.0034667477 -0.0004880283 0.0053486073 -0.0018917180 -0.0002685836 0.0001451299 -0.0089207579 0.0034701692 -0.0041118836 0.0100105204 -0.0028385498 0.0040232980 -0.1081716503 -0.0036496271 0.0220563981 0.0994754366 -0.0010546791 0.0039493018 0.1489525201 0.0000401897 0.0003701428 0.1104346106 0.0001361129 -0.0050318107 -0.0597671947 0.0030354435 0.0010140764 0.1101656230 -0.0003668339 0.0043035986 0.0552237375 -0.0007126100 -0.0052876838 0.0537026802 -0.0009663361 -0.0018087952 0.0566977232 0.0023759558 -0.0022072174 0.1272499042 0.0015644157 -0.0044945731 0.0377494470 0.0000024178 0.0006467528 -0.0055033768 0.0000179700 0.0010826296 0.0079958651 0.0004344899 -0.0033800936 -0.0019919767 -0.0005151151 0.0038326410 dNewtonStep norm whould be: 5.61326348 +++++++++++++++++++++++++++++++++++++++ Step LA = 27 svd of hessian smallest SVD of hessian is 0.000511974453 Product of SVD of hessian is 3.84891779E-37 vector of singular values of hessian 1.1784422560 1.1249963224 0.8348687022 0.8229837842 0.7319186098 0.6500144817 0.6046988172 0.5659958602 0.5353014234 0.5346190221 0.5089783015 0.5042917680 0.4950689107 0.4666771529 0.4611317692 0.4301242477 0.4146312418 0.4084913842 0.4060894157 0.3991131466 0.3930130887 0.3928980450 0.3857795682 0.3777033690 0.3800210531 0.3802626431 0.3672976794 0.3606864817 0.3552241874 0.3523762957 0.3528726264 0.3227243381 0.3230720785 0.2991083944 0.2804734007 0.2725529096 0.2689505388 0.2631074470 0.2586164797 0.2396152021 0.2361752757 0.2041833477 0.2094989259 0.2125794863 0.1903591101 0.1818052817 0.1496040612 0.1371840894 0.1427402174 0.0984092223 0.0678010905 0.0824515232 0.0533044665 0.0319272159 0.0254504440 0.0101113675 0.0052570369 0.0005119745 0.0022294418 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00866115687 Product of SVD of ginv(i,i) is 9.20949693E-14 vector of singular values 2.6616843822 2.1651000446 1.6563893786 0.7937382658 0.3264760783 7.2574975792 5.5083579306 4.6574004092 4.1106135339 3.8573273504 3.6405258286 3.4575387930 3.2320321902 3.0620663794 2.9926508658 2.8794856447 2.7200031660 2.5926951052 2.3978533166 2.1593150464 1.9497236598 1.7263318847 1.5484627168 1.4294210162 1.1284694601 0.9740468086 0.9199380197 0.8703797111 0.7204357286 0.6703036673 0.6553689510 0.6047882529 0.5140139493 0.5035778080 0.4312945867 0.4214838321 0.4126502596 0.3966655854 0.3070968991 0.3002093553 0.2752907474 0.2626481455 0.2501469934 0.2420871565 0.2443483584 0.2054603767 0.1971124477 0.1736826662 0.1650428284 0.1388351719 0.0922432851 0.0850104414 0.0730412427 0.0553520947 0.0329229014 0.0198418144 0.0086611569 0.0116723087 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 27 ITall = 84+ 1 X is 1.0828954601 1.5073562828 108.1876571579 1.2303643106 121.0479363068 1.0806081311 109.5474162930 -53.1788762149 1.0803232947 113.4268798204 -175.8305878684 1.3553431390 115.4375668319 -114.2695333738 1.4648492608 128.6443319172 163.7205676316 1.5256008353 112.4663247528 108.6391131100 1.2319581514 119.1855414776 114.5219759938 1.0801358263 105.3997352080 -139.0529543392 0.9923695080 116.8107484413 -11.3091813719 1.5334583347 114.8545407485 -20.4631730000 1.0810214122 110.3886018502 -50.4905425848 1.0827036713 108.2235001852 -169.1961160890 1.0763866231 112.8426602626 69.8375018737 1.3462688535 117.6994347405 -67.2931074071 1.4550726543 122.2712234029 184.3780259650 1.0827414558 110.6397515183 119.6385137353 0.9936233668 119.0141378957 3.1974840969 1.0776054576 108.2767746976 0.5067024542 1.0820786689 111.2438759436 told is read 0.0000831398 -0.0010999578 -0.0014946283 0.0017441312 0.0035434083 -0.0001484199 0.0026078451 -0.0016796546 -0.0000215136 -0.0012976011 -0.0045296657 -0.0023204384 0.0031416066 0.0008315209 -0.0016903727 -0.0096246943 -0.0476478873 -0.0033363645 0.0285970025 -0.0978018021 -0.0001037112 0.0020125899 0.1930616516 -0.0009607938 -0.0010362311 -0.0808733506 -0.0007903001 0.0006172017 -0.0351699107 0.0038557671 -0.0094341245 -0.0837217142 0.0010433190 -0.0000171347 0.0267321534 -0.0005018380 0.0010665171 0.0257580447 0.0003087804 -0.0082192258 0.0311344953 -0.0003916756 -0.0047619911 0.1700125990 -0.0001361667 -0.0034158239 0.0197664653 -0.0000647568 0.0006584086 -0.0018166061 0.0024428552 -0.0018695576 0.0030455526 0.0003310545 -0.0005918201 -0.0007769175 -0.0000118589 0.0012489904 Cartesian Rs * told = -0.151157742 energy= -492.628376 gradient is 0.0000211000 0.0000292000 -0.0000275000 0.0003462000 -0.0004446000 -0.0002157000 -0.0003527000 -0.0006437000 -0.0001907000 0.0003032000 -0.0016596000 -0.0011370000 -0.0059693000 0.0032865000 0.0001951000 0.0025039000 -0.0000521000 0.0014644000 0.0151117000 0.0098832000 0.0000011000 0.0001066000 -0.0004469000 -0.0003937000 -0.0010129000 0.0001357000 -0.0001264000 -0.0006843000 -0.0038338000 -0.0003332000 -0.0035297000 0.0061224000 -0.0000677000 0.0000933000 0.0015875000 -0.0003535000 -0.0000567000 -0.0000393000 0.0002499000 -0.0004507000 0.0004460000 -0.0006730000 0.0120265000 -0.0048904000 0.0009289000 -0.0061055000 0.0029165000 0.0000934000 0.0004264000 -0.0012508000 -0.0000563000 0.0006600000 -0.0003289000 0.0004342000 -0.0002076000 0.0003053000 -0.0003300000 0.0012296000 Diag of Hessian is 0.3774719000 0.3298663000 0.2557034000 0.8118778000 0.6355031000 0.3828006000 0.2578869000 0.2005376000 0.3805519000 0.2738675000 0.1922242000 0.5183995000 0.6962965000 0.1380837000 0.3763641000 0.5563493000 0.0591691000 0.3099242000 0.3727412000 0.3418691000 0.8124268000 0.6768356000 0.1395727000 0.3766253000 0.3448606000 0.2757468000 0.5371254000 0.3358212000 0.0464249000 0.3114683000 0.5273203000 0.3237194000 0.3804899000 0.2640017000 0.2054739000 0.3752642000 0.2731479000 0.2159366000 0.3937281000 0.2778323000 0.2000642000 0.5484885000 0.6526037000 0.1748516000 0.3874276000 0.4507071000 0.0532713000 0.3724394000 0.2977375000 0.2095125000 0.5337448000 0.3196569000 0.0480925000 0.3917482000 0.2971355000 0.2211458000 0.3738468000 0.2950679000 PES Cartesian grad norm 0.0259939014 projected Cart. grad norm 0.0243074012 ( point ) in bohr,radian 2.0463764247 2.8484913590 1.8882308274 2.3250522436 2.1126850413 2.0420539981 1.9119631014 -0.9281464825 2.0415157352 1.9796725131 -3.0688226840 2.5612280680 2.0147656217 -1.9943795921 2.7681647062 2.2452671560 2.8574629584 2.8829685763 1.9629076646 1.8961102202 2.3280641670 2.0801801196 1.9987855470 2.0411614712 1.8395724101 -2.4269318878 1.8753071193 2.0387321620 -0.1973824506 2.8978171025 2.0045898969 -0.3571497443 2.0428349865 1.9266445590 -0.8812262092 2.0460139963 1.8888564063 -2.9530293073 2.0340765019 1.9694759583 1.2188943491 2.5440801487 2.0542426640 -1.1744862882 2.7496895922 2.1340354288 3.2180036214 2.0460853987 1.9310279476 2.0880859769 1.8776765697 2.0771885627 0.0558066253 2.0363797660 1.8897862219 0.0088436262 2.0448329126 1.9415719079 ginv I,I is 2.0000001251 2.0000000950 0.8311793260 2.0000000399 0.7722085636 2.0000001965 0.8411512479 1.7760586372 1.9999998784 0.8630988381 1.0785998560 2.0000000420 0.6691231903 1.1051528326 2.0000000737 0.7420486745 0.8066826014 2.0000001667 0.5974021768 1.2217881287 1.9999999706 0.7549519411 1.0411948040 1.9999998872 0.8350376494 1.2091168184 2.0000000152 1.0614009958 2.0549804770 2.0000001841 0.6039699294 1.9717112331 2.0000000815 0.8351251620 1.4310813736 1.9999998673 0.8214246966 0.8458755195 1.9999998918 0.8532779310 1.3926273396 1.9999999690 0.6763903750 1.2255720833 2.0000000400 0.7261805891 0.6853533550 2.0000000833 0.8675589087 1.2335117066 2.0000001125 1.0793448024 2.2573548272 1.9999999072 0.8588322214 1.8987389464 1.7526639240 0.8690412690 gmat I,I is 0.5841222976 0.8644126737 1.8164784996 0.6204732702 1.8786831038 0.8407013526 2.7572476928 2.1121719237 0.8046016635 2.7271207926 1.7331328954 1.4598943226 17.2675805612 3.1152051792 2.2843825964 22.2910509269 16.5023297464 4.5705782229 69.5091552991 33.2893243068 0.9428554358 4.7667400502 3.5912050271 0.9485364689 3.7381646325 3.4041777464 0.9333445914 3.1949500482 2.5183423331 2.8387142107 28.2918699154 25.6284763992 0.9240066386 3.6520510033 3.1029312091 0.9072272439 3.5618120623 3.3067925368 0.8777989065 3.8633928285 3.1376573332 2.7292829434 44.8257719750 21.3551683563 3.1526218007 18.6163863767 19.0662271598 0.8546038834 3.6842588846 3.0737988122 0.9164154096 3.3436688252 2.4315804762 0.8426836589 3.7763902574 3.1845686338 1.1283142915 3.8590900885 ginv*gmat I,I is 1.0000000001 1.0000000001 1.0000000001 1.0000000000 1.0000000000 1.0000000001 1.0000000002 1.0000000001 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000005 1.0000000001 1.0000000002 0.9999999999 0.9999999990 0.9999999997 0.9999999992 0.9999999998 1.0000000001 1.0000000001 0.9999999998 1.0000000001 0.9999999998 1.0000000001 1.0000000001 1.0000000002 1.0000000001 0.9999999998 1.0000000007 1.0000000002 1.0000000001 1.0000000002 1.0000000003 0.9999999999 0.9999999999 1.0000000000 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000023 1.0000000013 0.9999999998 1.0000000000 0.9999999989 0.9999999999 1.0000000000 1.0000000000 1.0000000000 0.9999999996 1.0000000001 1.0000000001 0.9999999999 1.0000000001 0.9999999999 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000003 0.0000000000 0.0000000001 -0.0000000002 0.0000000000 0.0000000001 0.0000000000 0.0000000001 -0.0000000001 0.9999999990 -0.0000000003 0.0000000026 -0.0000000013 0.0000000000 -0.0000000004 -0.0000000001 -0.0000000001 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 0.0000000001 -0.0000000003 0.0000000000 0.0000000016 0.0000000000 -0.0000000001 0.0000000002 0.0000000000 -0.0000000001 -0.0000000003 0.0000000001 -0.0000000003 0.0000000001 -0.0000000002 -0.0000000008 -0.0000000013 -0.0000000002 0.0000000002 0.0000000009 0.0000000001 -0.0000000002 -0.0000000002 -0.0000000001 -0.0000000001 -0.0000000003 -0.0000000001 0.0000000001 0.0000000000 -0.0000000001 0.0000000000 PES full grad-metric norm 0.00435041987 metric norm of rsel befor normalization 2.24197783 rgeq(I,I) is -0.1103837556 -0.1269633320 0.0217641298 -0.2646126646 -0.0936187354 -0.1241404630 0.1273962631 -0.0461429375 -0.1189978281 -0.0245872207 -0.0192242750 -0.1791206846 0.1905942651 -0.0138056887 -0.0829035042 -0.0479088882 -0.0228378839 -0.0894913807 0.0018315229 -0.0832269835 -0.1710571956 -0.0441710038 0.0023812309 -0.1243988071 0.0009673279 -0.0005272149 -0.1710951514 0.0114229644 0.0044749227 -0.0797111654 -0.0260302845 0.0994453401 -0.1109038023 0.0434393018 -0.0747973673 -0.1097871262 0.0092775911 -0.0797363434 -0.1147662261 -0.0520429861 -0.0050284649 -0.1039201612 0.0560474563 0.0039410865 -0.0943237090 0.0080606243 -0.0213828736 -0.1232577475 -0.0447303964 0.0073914808 -0.1672348066 -0.0018692675 0.0001428649 -0.1240218551 -0.0378486908 -0.1049503409 -0.1134228291 projected rgnorm 0.00204548683 tang is 0.0002102411 0.0020504681 -0.0007880707 -0.0037341742 -0.0107565871 0.0000774419 -0.0031599416 0.0054660404 -0.0003391467 0.0047353406 0.0066157890 0.0077885605 -0.0017074544 -0.0056682537 0.0029157874 0.0228441030 -0.0233748881 0.0011120287 -0.0122636511 0.2854186178 -0.0013049609 0.0029774387 0.0899070234 0.0020573448 0.0139812808 0.2886025031 0.0021788502 -0.0118927607 0.0630530876 0.0002353703 0.0173211940 0.3057992381 -0.0034428700 0.0098292392 -0.0529293726 0.0002311264 -0.0094750730 -0.0568900901 0.0008003445 -0.0003013749 -0.0518649627 0.0013629096 -0.0015011849 0.0858622589 -0.0001268422 0.0048764960 -0.0017371418 -0.0001929182 0.0004598450 0.0008481597 -0.0024558828 -0.0005661296 -0.0160767911 -0.0002084773 0.0000644402 -0.0000252720 0.0004315712 -0.0012148902 tang*gmat*told is -0.203016593 tcov is 0.0006915774 0.0063787211 0.0079901411 0.0061352626 0.0209462788 -0.0227934197 0.1037183738 0.3154768246 0.0182129314 0.0367527589 0.1898458596 0.2407990967 1.6428958167 -0.8622823494 -0.0451631696 -1.0000271166 -1.0429315213 -0.1457094328 -1.6028780542 -3.0720577859 0.0148445623 0.2261583199 -0.2478564150 0.0793132638 0.3175879011 -0.1048869144 0.1293713155 0.2803716544 0.9135802083 -0.0773429722 -0.5081597967 -0.4102361749 0.0150559539 -0.1606082692 -0.0527599005 -0.0004342230 0.1297535324 0.0097519002 -0.0322348731 -0.0804476598 -0.1128467869 0.1625085297 -2.1596941517 -0.4754251716 -0.1221611683 1.0462425231 -0.1589343032 0.0585942099 -0.1233047623 0.0218133817 0.0512679423 -0.1204690610 -0.1868021195 -0.1062015091 0.1015577440 -0.1163873794 0.0212110507 -0.1678134625 delta von pred-step 0.521064452 step-norm of corrector 0.909292721 dstep is -0.0003941629 -0.0007641746 0.0035110637 0.0014050860 0.0068858444 0.0002075929 0.0004137757 -0.0043230426 0.0004264693 -0.0043403518 -0.0000877351 -0.0046393439 -0.0036089359 -0.0002567494 -0.0009293588 -0.0057838950 0.0737658580 0.0015340156 -0.0202700645 -0.1189986541 0.0005383903 -0.0005220933 -0.1968878121 -0.0008069163 -0.0072026470 -0.1343133190 -0.0011476162 0.0057417821 0.0005912763 -0.0030442353 -0.0008818500 -0.1398545340 0.0010488754 -0.0046323431 0.0043920655 0.0005680678 0.0044099557 0.0074478127 -0.0004730768 0.0058335355 0.0034076970 -0.0002610429 0.0010303171 -0.1731145800 -0.0003366918 -0.0004995009 -0.0272902577 -0.0000106663 0.0005556068 -0.0003395311 0.0001251614 0.0014349721 0.0119765275 0.0000033085 -0.0001600453 -0.0010658931 -0.0003072628 -0.0008700366 dNewtonStep norm whould be: 3.65045366 +++++++++++++++++++++++++++++++++++++++ Step LA = 27 svd of hessian smallest SVD of hessian is 0.000462401909 Product of SVD of hessian is 3.75155874E-37 vector of singular values of hessian 1.1619893386 1.1362998836 0.8307904849 0.8240498794 0.7169637411 0.6807925836 0.6066006654 0.5723003452 0.5376824476 0.5347019921 0.5137810581 0.5023956201 0.4951243640 0.4703912111 0.4616104330 0.4294691550 0.4146893149 0.4065016435 0.4082405635 0.3988625161 0.3934863973 0.3929198183 0.3855368413 0.3777956722 0.3803773135 0.3802188197 0.3675125613 0.3605567804 0.3556976604 0.3529911429 0.3526625408 0.3276463775 0.3234999458 0.2978190927 0.2803894603 0.2725274848 0.2674847478 0.2625926625 0.2588139550 0.2397201060 0.2427385570 0.2136045016 0.2096549905 0.2043788092 0.1894335637 0.1815333803 0.1492784057 0.1373551744 0.1414620293 0.0994676668 0.0828302575 0.0707630966 0.0527830149 0.0316138759 0.0263775131 0.0087426958 0.0056389573 0.0004624019 0.0022521056 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00927794218 Product of SVD of ginv(i,i) is 9.91678489E-14 vector of singular values 2.6679152196 2.1648509649 1.6501698715 0.7962535861 0.3271189040 7.1212119143 5.4625681984 4.7977210856 4.0990108624 3.8429580178 3.6476346605 3.4581002008 3.2216826104 3.0842712176 2.9880588268 2.8936567872 2.7007429846 2.6116521277 2.3782252245 2.1884553163 1.9482485906 1.7315493618 1.5463967578 1.4218980071 1.1283261094 0.9776603532 0.9224954835 0.8796205818 0.7208013238 0.6738199826 0.6575163210 0.6094277128 0.5167284514 0.5028253297 0.4332406165 0.4241869558 0.4129988567 0.3980118629 0.3074508269 0.2988490238 0.2764009552 0.2618837722 0.2513564321 0.2455390726 0.2432647717 0.2042083440 0.1970136362 0.1734640923 0.1650999105 0.1344894546 0.0944458957 0.0848466504 0.0743832424 0.0533928792 0.0324522792 0.0092779422 0.0112679117 0.0201557357 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 27 ITall = 84+ 2 X is 1.0826868782 1.5069518991 108.3888262894 1.2311078499 121.4424661305 1.0807179845 109.5711238936 -53.4265683106 1.0805489725 113.1781959779 -175.8356147191 1.3528881046 115.2307900388 -114.2842440336 1.4643574654 128.3129391421 167.9470399654 1.5264126012 111.3049356091 101.8209924622 1.2322430552 119.1556277322 103.2411353241 1.0797088247 104.9870539313 -146.7485406509 0.9917622158 117.1397283216 -11.2753037374 1.5318473952 114.8040144646 -28.4762475429 1.0815764530 110.1231881398 -50.2388957688 1.0830042797 108.4761720372 -168.7693878563 1.0761362817 113.1768972256 70.0327485308 1.3461307156 117.7584675640 -77.2118422108 1.4548944847 122.2426041109 182.8144093752 1.0827358115 110.6715854421 119.6190600388 0.9936895994 119.0963557386 3.8836885776 1.0776072084 108.2676047796 0.4456312782 1.0819160725 111.1940265210 told is read -0.0002102411 -0.0020504681 0.0007880707 0.0037341742 0.0107565871 -0.0000774419 0.0031599416 -0.0054660404 0.0003391467 -0.0047353406 -0.0066157890 -0.0077885605 0.0017074544 0.0056682537 -0.0029157874 -0.0228441030 0.0233748881 -0.0011120287 0.0122636511 -0.2854186178 0.0013049609 -0.0029774387 -0.0899070234 -0.0020573448 -0.0139812808 -0.2886025031 -0.0021788502 0.0118927607 -0.0630530876 -0.0002353703 -0.0173211940 -0.3057992381 0.0034428700 -0.0098292392 0.0529293726 -0.0002311264 0.0094750730 0.0568900901 -0.0008003445 0.0003013749 0.0518649627 -0.0013629096 0.0015011849 -0.0858622589 0.0001268422 -0.0048764960 0.0017371418 0.0001929182 -0.0004598450 -0.0008481597 0.0024558828 0.0005661296 0.0160767911 0.0002084773 -0.0000644402 0.0000252720 -0.0004315712 0.0012148902 Cartesian Rs * told = -0.508114886 energy= -492.62965 gradient is -0.0000615000 -0.0000063000 0.0000414000 0.0001238000 0.0002803000 -0.0001502000 -0.0002279000 -0.0009016000 0.0000009000 -0.0001678000 -0.0015382000 -0.0021418000 -0.0080191000 0.0033565000 0.0002370000 0.0072991000 0.0012486000 0.0010178000 0.0127858000 0.0094919000 -0.0000150000 0.0003976000 -0.0006865000 -0.0005190000 -0.0011863000 0.0000766000 -0.0005365000 -0.0009989000 -0.0037554000 -0.0000416000 -0.0018733000 0.0063204000 -0.0000943000 0.0004331000 0.0014161000 -0.0002674000 -0.0000644000 -0.0000128000 0.0002349000 -0.0003672000 0.0007991000 -0.0004251000 0.0103256000 -0.0063720000 0.0007477000 -0.0059036000 0.0028656000 0.0001053000 0.0004593000 -0.0013363000 0.0002169000 0.0007489000 -0.0007341000 0.0004320000 -0.0003904000 0.0001650000 -0.0004359000 0.0011926000 Diag of Hessian is 0.3779526000 0.3305936000 0.2552096000 0.8081859000 0.6321568000 0.3825866000 0.2575909000 0.2004615000 0.3800574000 0.2754449000 0.1932858000 0.5252806000 0.6998017000 0.1404199000 0.3777172000 0.5356103000 0.0635876000 0.3105275000 0.3634599000 0.3727503000 0.8108816000 0.6772961000 0.1397453000 0.3776598000 0.3443915000 0.2773069000 0.5396809000 0.3349735000 0.0441471000 0.3134333000 0.5073508000 0.3482924000 0.3790213000 0.2636295000 0.2062918000 0.3744699000 0.2731127000 0.2145778000 0.3943734000 0.2779053000 0.1992982000 0.5490662000 0.6669312000 0.1719570000 0.3878719000 0.4513723000 0.0535197000 0.3723894000 0.2976421000 0.2095073000 0.5339486000 0.3215095000 0.0486791000 0.3917182000 0.2972778000 0.2212743000 0.3743135000 0.2946440000 PES Cartesian grad norm 0.0255629428 projected Cart. grad norm 0.0238978923 ( point ) in bohr,radian 2.0459822620 2.8477271844 1.8917418911 2.3264573296 2.1195708857 2.0422615910 1.9123768771 -0.9324695251 2.0419422046 1.9753321613 -3.0689104191 2.5565887240 2.0111566859 -1.9946363415 2.7672353473 2.2394832609 2.9312288164 2.8845025920 1.9426376001 1.7771115661 2.3286025573 2.0796580262 1.8018977349 2.0403545549 1.8323697631 -2.5612452069 1.8741595031 2.0444739441 -0.1967911744 2.8947728671 2.0037080469 -0.4970042782 2.0438838619 1.9220122158 -0.8768341437 2.0465820640 1.8932663620 -2.9455814947 2.0336034251 1.9753094938 1.2223020461 2.5438191058 2.0552729811 -1.3476008681 2.7493529003 2.1335359279 3.1907133637 2.0460747325 1.9315835544 2.0877464458 1.8778017312 2.0786235348 0.0677831528 2.0363830745 1.8896261767 0.0077777331 2.0445256499 1.9407018713 ginv I,I is 2.0000000323 1.9999999807 0.8326892386 2.0000001230 0.7736191715 1.9999998572 0.8413393204 1.7890642739 1.9999997616 0.8616678049 1.0811695962 2.0000000908 0.6697123914 1.1064901852 2.0000000228 0.7424304885 0.7888422797 2.0000000062 0.5925901210 1.2609917198 2.0000001017 0.7542788293 1.1022091788 2.0000001583 0.8331994356 1.1611181933 2.0000001997 1.0657971855 2.0666794685 1.9999998631 0.6045921172 1.9223399125 2.0000000821 0.8337288472 1.4246079360 1.9999998571 0.8231554373 0.8476483664 2.0000000497 0.8559974483 1.4000578450 1.9999999885 0.6763919867 1.1454837860 1.9999999665 0.7262223760 0.6840318524 1.9999998349 0.8678292893 1.2336098682 2.0000000058 1.0798650098 2.2631835381 2.0000000496 0.8588547917 1.8974849749 1.8066420849 0.8716376864 gmat I,I is 0.5846050013 0.8651031416 1.8123505759 0.6214797382 1.8720835303 0.8421725526 2.7620637257 2.0971730785 0.8038018270 2.7263068746 1.7286039703 1.4459676857 17.2266329320 3.1102999871 2.2908632155 22.0483269200 16.4214253879 4.5667916706 68.1384720239 32.9489949513 0.9426068442 4.7698973629 3.6042345322 0.9485113724 3.7366514525 3.4152993527 0.9334010495 3.1799235991 2.5002347461 2.8348311390 28.5241506285 25.4156217398 0.9241670729 3.6493191100 3.1174037760 0.9072011190 3.5718323289 3.2951812866 0.8773752177 3.8569354333 3.1242065391 2.7257009506 42.6562086461 21.5238798627 3.1574506809 17.8326634981 19.4527772113 0.8623472889 3.6684696151 3.0507808854 0.9163919537 3.3374361370 2.4256854235 0.8384881556 3.7773365174 3.1864985415 1.0654741980 3.8401396364 ginv*gmat I,I is 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000000 0.9999999999 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.9999999992 0.9999999999 1.0000000003 1.0000000000 0.9999999997 1.0000000005 1.0000000024 1.0000000006 1.0000000001 1.0000000001 1.0000000001 0.9999999999 1.0000000001 0.9999999999 0.9999999999 1.0000000001 0.9999999998 1.0000000003 0.9999999995 0.9999999995 1.0000000000 1.0000000000 1.0000000001 1.0000000001 1.0000000001 0.9999999996 1.0000000001 1.0000000004 0.9999999999 1.0000000000 1.0000000002 1.0000000008 1.0000000000 0.9999999999 1.0000000011 1.0000000000 0.9999999999 1.0000000000 1.0000000001 1.0000000004 1.0000000002 1.0000000000 0.9999999998 1.0000000000 1.0000000000 0.9999999998 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 -0.0000000002 -0.0000000005 0.0000000002 -0.0000000002 -0.0000000001 0.9999999997 0.0000000003 0.0000000009 0.0000000012 0.0000000000 0.0000000002 0.0000000000 0.0000000000 -0.0000000002 -0.0000000002 0.0000000000 -0.0000000002 -0.0000000001 0.0000000000 -0.0000000012 -0.0000000001 -0.0000000001 -0.0000000002 0.0000000001 -0.0000000001 0.0000000001 0.0000000002 0.0000000000 -0.0000000002 -0.0000000001 0.0000000000 0.0000000016 -0.0000000001 0.0000000001 -0.0000000006 0.0000000002 0.0000000000 0.0000000001 -0.0000000001 0.0000000000 0.0000000000 0.0000000001 0.0000000002 0.0000000000 0.0000000001 -0.0000000001 0.0000000001 PES full grad-metric norm 0.00451786667 metric norm of rsel befor normalization 2.22903632 rgeq(I,I) is -0.1118346751 -0.1271826127 0.0210863356 -0.2655442593 -0.0909908250 -0.1240193367 0.1291536742 -0.0465196405 -0.1189543372 -0.0252276513 -0.0192929136 -0.1805558919 0.1892118440 -0.0112331777 -0.0849508502 -0.0356562083 -0.0227443321 -0.0904562004 0.0016270136 -0.0884372109 -0.1705057029 -0.0533143659 -0.0038228338 -0.1230496455 0.0001044048 -0.0014958067 -0.1720333152 0.0062822289 0.0006285299 -0.0808713296 -0.0246672910 0.0969508947 -0.1104408722 0.0437062856 -0.0752495969 -0.1095186905 0.0093469747 -0.0784686339 -0.1148566286 -0.0535693432 -0.0047755133 -0.1044538674 0.0592374344 0.0025829912 -0.0945414542 0.0033371310 -0.0212316873 -0.1234278184 -0.0446409660 0.0092210287 -0.1672704093 0.0023991672 0.0025360543 -0.1239063831 -0.0383506907 -0.1023474732 -0.1239792146 projected rgnorm 0.00268310163 tang is -0.0000670835 0.0007441394 0.0013321701 -0.0012654247 -0.0024486100 0.0001225569 -0.0020568722 0.0011337414 0.0000344012 0.0009179153 0.0033799810 0.0012950090 -0.0020224562 0.0001451253 0.0010674373 0.0045297035 0.0454218639 0.0034119408 -0.0249273845 0.0487013336 0.0004668775 -0.0044360429 -0.2098675339 0.0007681191 -0.0014569148 0.0309439678 0.0004505936 0.0016187055 0.0205210097 -0.0041647376 0.0060379859 0.0291756990 -0.0004213633 -0.0023595759 -0.0276852545 0.0003537070 0.0008536818 -0.0258233605 -0.0004628700 0.0077393992 -0.0327957495 -0.0002733910 0.0068321266 -0.1881794856 0.0001699289 0.0029234753 -0.0131968047 0.0002555207 -0.0011701575 0.0019365385 -0.0024329434 0.0019312769 0.0067792476 -0.0002670895 0.0007095408 0.0011799276 -0.0001944617 -0.0008047765 tang*gmat*told is -0.00219801568 tcov is -0.0003450023 0.0003767436 -0.0009986630 0.0013535448 0.0037182912 0.0414609599 -0.0497662416 0.2390211462 -0.0970850904 0.1647353095 -0.0174115129 0.4163302441 1.7826070862 -0.3398786377 0.0288382768 -2.3664165961 -0.3125433810 -0.1268566755 -0.6787885687 -0.2607390721 0.0606810941 0.0077916378 1.0888026566 0.0725435281 -0.0660241877 -0.0811762710 0.0038349504 -0.0147297654 0.0650159130 -0.1552670611 0.9411272887 -0.9039514061 0.0097943794 -0.1093598963 -0.0383897006 0.0629453955 -0.1472237499 0.3186862950 -0.1052399060 0.0374376678 0.2376654967 0.1017200371 -1.9653106854 3.7306862703 -0.0992997584 1.2531338805 0.5559765565 -0.0781450780 -0.1636240954 0.6873730155 -0.0171997204 -0.1642303382 0.7665056261 -0.0111266586 0.0104093476 0.5063274182 0.0758563703 0.0028978048 delta von pred-step 0.41871406 step-norm of corrector 0.750757776 dstep is 0.0005204467 0.0008135952 -0.0036065961 -0.0016004213 -0.0064334071 -0.0002757736 0.0003533525 0.0037463589 -0.0004583270 0.0034864043 0.0000536233 0.0048157867 0.0023305314 0.0028972903 0.0013371361 0.0065751059 -0.0727777752 -0.0010770290 0.0124795705 0.1337378563 -0.0005144138 0.0003286787 0.1359168349 0.0009088492 0.0062066284 0.1437518038 0.0013759701 -0.0046790413 -0.0018747447 0.0020474031 0.0020624994 0.1488493438 -0.0011099880 0.0042630931 -0.0077878091 -0.0004245969 -0.0039629859 -0.0102388915 0.0003655070 -0.0038003844 -0.0075089349 0.0003286112 -0.0001873661 0.1199015907 0.0003737202 0.0007239483 0.0198749502 -0.0000528024 -0.0005865295 0.0006754936 -0.0004632880 -0.0007865607 -0.0143605061 -0.0000908270 0.0002376074 0.0011342616 0.0003740356 0.0006262118 dNewtonStep norm whould be: 7.17861689 +++++++++++++++++++++++++++++++++++++++ Step LA = 27 svd of hessian smallest SVD of hessian is 0.000500644947 Product of SVD of hessian is 4.05841102E-37 vector of singular values of hessian 1.1791802869 1.1280103877 0.8353431896 0.8242184961 0.7320450220 0.6576878013 0.6045990857 0.5681508978 0.5342730929 0.5356148551 0.5095893904 0.5044063456 0.4950027639 0.4667879087 0.4611736539 0.4301897340 0.4145771477 0.4087717855 0.4061170988 0.3988977729 0.3930183547 0.3929494986 0.3856042335 0.3775099467 0.3800730825 0.3802988262 0.3673270529 0.3606735852 0.3552216114 0.3524028964 0.3528951322 0.3237704110 0.3229033714 0.2998336048 0.2803938197 0.2720447988 0.2683049238 0.2631108468 0.2585818856 0.2398451752 0.2374349304 0.1896021936 0.2041947244 0.2091739933 0.2123307348 0.1817397836 0.1492399032 0.1372697003 0.1423998704 0.0984958308 0.0824668335 0.0684678747 0.0530408331 0.0315104967 0.0254383405 0.0101432010 0.0055940247 0.0005006449 0.0013270518 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00889003952 Product of SVD of ginv(i,i) is 9.39948118E-14 vector of singular values 2.6619688271 2.1650501232 1.6561182639 0.7938217713 0.3265024867 7.2773193392 5.4823716113 4.6685286176 4.1090698757 3.8551959419 3.6452148285 3.4582916052 3.2296505139 3.0668766135 2.9908869784 2.8790824017 2.7180021226 2.6002105380 2.3976984493 2.1595975696 1.9485902361 1.7259218693 1.5494215632 1.4304942692 1.1287985916 0.9751005134 0.9206059079 0.8726793662 0.7185965569 0.6706674434 0.6558871165 0.6064120770 0.5143738018 0.5030739561 0.4314084521 0.4219227345 0.4132337793 0.3971619154 0.3071350544 0.3007903080 0.2745836082 0.2627815647 0.2503480907 0.2443220136 0.2419373380 0.2051581527 0.1972157806 0.1734250335 0.1647000506 0.1376532512 0.0929182442 0.0852362502 0.0732793871 0.0552303436 0.0327950530 0.0198617784 0.0088900395 0.0115032137 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 27 ITall = 84+ 3 X is 1.0829622867 1.5073824350 108.1821835537 1.2302609436 121.0738590533 1.0805720514 109.5913694999 -53.2119177550 1.0803064363 113.3779522323 -175.8325423287 1.3554365084 115.3643196533 -114.1182415265 1.4650650471 128.6896649589 163.7771806023 1.5258426622 112.0199623262 109.4836071893 1.2319708392 119.1744596364 111.0285963286 1.0801897668 105.3426675422 -138.5121689969 0.9924903476 116.8716390045 -11.3827186977 1.5329308339 114.9221869743 -19.9478083613 1.0809890728 110.3674453845 -50.6851043615 1.0827795928 108.2491096698 -169.3560331265 1.0763296996 112.9591512406 69.6025182534 1.3463046091 117.7477322792 -70.3419871045 1.4550922489 122.2840832904 183.9531601408 1.0827078697 110.6379797746 119.6577629694 0.9934444380 119.0512891316 3.0608921847 1.0775591448 108.2812186831 0.5106196823 1.0821140035 111.2299058129 told is read 0.0000670835 -0.0007441394 -0.0013321701 0.0012654247 0.0024486100 -0.0001225569 0.0020568722 -0.0011337414 -0.0000344012 -0.0009179153 -0.0033799810 -0.0012950090 0.0020224562 -0.0001451253 -0.0010674373 -0.0045297035 -0.0454218639 -0.0034119408 0.0249273845 -0.0487013336 -0.0004668775 0.0044360429 0.2098675339 -0.0007681191 0.0014569148 -0.0309439678 -0.0004505936 -0.0016187055 -0.0205210097 0.0041647376 -0.0060379859 -0.0291756990 0.0004213633 0.0023595759 0.0276852545 -0.0003537070 -0.0008536818 0.0258233605 0.0004628700 -0.0077393992 0.0327957495 0.0002733910 -0.0068321266 0.1881794856 -0.0001699289 -0.0029234753 0.0131968047 -0.0002555207 0.0011701575 -0.0019365385 0.0024329434 -0.0019312769 -0.0067792476 0.0002670895 -0.0007095408 -0.0011799276 0.0001944617 0.0008047765 Cartesian Rs * told = -0.0624362041 energy= -492.627992 gradient is 0.0000775000 -0.0000125000 -0.0000589000 0.0003622000 -0.0004032000 -0.0002395000 -0.0002423000 -0.0007075000 -0.0001991000 0.0001372000 -0.0015750000 -0.0010987000 -0.0062161000 0.0031359000 0.0001150000 0.0028964000 -0.0004738000 0.0012879000 0.0141927000 0.0096860000 -0.0000422000 -0.0000088000 -0.0004313000 -0.0003893000 -0.0011347000 0.0001716000 -0.0000470000 -0.0004975000 -0.0038461000 -0.0002336000 -0.0035091000 0.0058465000 -0.0000346000 0.0001172000 0.0015314000 -0.0003471000 -0.0000232000 0.0000421000 0.0002360000 -0.0005196000 0.0004647000 -0.0006027000 0.0114700000 -0.0053385000 0.0009028000 -0.0059781000 0.0029878000 0.0000672000 0.0004152000 -0.0012166000 -0.0000139000 0.0006626000 -0.0006170000 0.0004129000 -0.0002170000 0.0002986000 -0.0002987000 0.0012110000 Diag of Hessian is 0.3773190000 0.3299066000 0.2557716000 0.8122737000 0.6350653000 0.3828830000 0.2576932000 0.2004577000 0.3805814000 0.2740995000 0.1923817000 0.5182978000 0.6971975000 0.1382694000 0.3763532000 0.5564612000 0.0592808000 0.3100774000 0.3693836000 0.3509335000 0.8125664000 0.6777939000 0.1389987000 0.3763733000 0.3449552000 0.2768168000 0.5367390000 0.3359087000 0.0466220000 0.3119175000 0.5272487000 0.3290766000 0.3806036000 0.2643064000 0.2057013000 0.3750042000 0.2733907000 0.2157632000 0.3937797000 0.2778460000 0.1992261000 0.5482955000 0.6557286000 0.1730070000 0.3873975000 0.4508335000 0.0532427000 0.3724983000 0.2977522000 0.2095089000 0.5345221000 0.3192695000 0.0473402000 0.3918659000 0.2970126000 0.2210497000 0.3737987000 0.2951005000 PES Cartesian grad norm 0.0252030311 projected Cart. grad norm 0.0235572019 ( point ) in bohr,radian 2.0465027088 2.8485407795 1.8881352950 2.3248569082 2.1131374786 2.0419858174 1.9127302295 -0.9287231661 2.0414838774 1.9788185656 -3.0688567958 2.5614045106 2.0134872173 -1.9917390512 2.7685724833 2.2460583668 2.8584510411 2.8834255631 1.9551171706 1.9108494224 2.3280881435 2.0799867049 1.9378145698 2.0412634040 1.8385763914 -2.4174934031 1.8755354731 2.0397949028 -0.1986659191 2.8968202701 2.0057705463 -0.3481549345 2.0427738738 1.9262753090 -0.8846219528 2.0461574672 1.8893033761 -2.9558203862 2.0339689321 1.9715091094 1.2147931112 2.5441477170 2.0550856150 -1.2276992774 2.7497266206 2.1342598762 3.2105883139 2.0460219302 1.9309970248 2.0884219394 1.8773384432 2.0778369741 0.0534226467 2.0362922474 1.8898637841 0.0089119947 2.0448996854 1.9413280831 ginv I,I is 1.9999999555 1.9999999070 0.8310721471 1.9999998592 0.7723896034 2.0000000860 0.8414251446 1.7781102405 1.9999999914 0.8628356178 1.0786973608 1.9999998889 0.6687459990 1.1047707033 2.0000000262 0.7420659531 0.8073619884 2.0000000799 0.5954131989 1.2116492768 2.0000000845 0.7547932746 1.0591118084 1.9999999697 0.8345544342 1.2132148223 2.0000000925 1.0615796578 2.0546700811 1.9999998478 0.6043448057 1.9783447999 2.0000000003 0.8352446942 1.4314331965 2.0000000539 0.8216939141 0.8460562657 1.9999999266 0.8541811603 1.3986371112 2.0000000161 0.6764775641 1.1995635148 2.0000001838 0.7262051253 0.6852369478 2.0000000988 0.8675732226 1.2336142532 1.9999999476 1.0798011196 2.2615381772 2.0000000763 0.8588962335 1.8994475846 1.7644550013 0.8703670890 gmat I,I is 0.5841188806 0.8644469055 1.8167321656 0.6205267046 1.8780342502 0.8398681213 2.7559210587 2.1124302504 0.8050498485 2.7272328883 1.7331368950 1.4643269082 17.2947293546 3.1157731817 2.2852685112 22.3907081999 16.4659209926 4.5620657050 68.8683309142 33.2443915808 0.9428278241 4.7683286120 3.5935179324 0.9486654150 3.7398897658 3.4080268303 0.9331252447 3.1973422794 2.5158854316 2.8409415591 28.2699531534 25.5330999624 0.9241995920 3.6518447480 3.1011797016 0.9069640700 3.5648715260 3.3054616282 0.8775448438 3.8590454353 3.1330320858 2.7293173740 43.9688382573 21.3878868716 3.1513261771 18.3632547312 19.2184150764 0.8570688378 3.6794379328 3.0677006174 0.9160752980 3.3398197118 2.4269038037 0.8410530382 3.7771685851 3.1858853456 1.1134856416 3.8409659199 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 0.9999999999 1.0000000000 1.0000000001 0.9999999999 1.0000000000 1.0000000000 1.0000000000 0.9999999999 1.0000000001 0.9999999990 0.9999999997 1.0000000001 0.9999999982 0.9999999993 0.9999999998 1.0000000003 0.9999999984 1.0000000000 1.0000000003 1.0000000000 1.0000000000 1.0000000000 1.0000000001 1.0000000000 0.9999999999 0.9999999999 1.0000000000 1.0000000000 1.0000000002 1.0000000001 1.0000000004 1.0000000001 0.9999999999 0.9999999999 1.0000000000 0.9999999999 1.0000000002 1.0000000000 0.9999999999 0.9999999979 0.9999999990 1.0000000000 0.9999999998 1.0000000003 0.9999999998 1.0000000002 0.9999999999 1.0000000001 1.0000000001 1.0000000001 0.9999999999 0.9999999998 1.0000000000 1.0000000000 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.0000000002 -0.0000000004 0.0000000001 0.0000000006 0.0000000000 -0.0000000001 -0.0000000008 0.9999999993 0.0000000002 0.0000000028 0.0000000004 0.0000000000 0.0000000001 0.0000000002 -0.0000000001 -0.0000000003 -0.0000000002 -0.0000000001 0.0000000002 -0.0000000001 -0.0000000002 -0.0000000003 0.0000000006 0.0000000000 0.0000000001 0.0000000001 0.0000000000 -0.0000000002 -0.0000000001 0.0000000000 -0.0000000002 -0.0000000001 -0.0000000001 0.0000000014 -0.0000000001 0.0000000001 -0.0000000007 0.0000000011 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 0.0000000001 0.0000000002 0.0000000000 -0.0000000002 0.0000000002 -0.0000000001 0.0000000003 PES full grad-metric norm 0.00429230017 metric norm of rsel befor normalization 2.23748932 rgeq(I,I) is -0.1103250198 -0.1269784183 0.0217490309 -0.2643383552 -0.0936004732 -0.1241405075 0.1275683619 -0.0462385638 -0.1189788456 -0.0246047463 -0.0193822217 -0.1789103650 0.1914660269 -0.0139458531 -0.0826442976 -0.0474301810 -0.0228717173 -0.0897114893 0.0018362692 -0.0854224972 -0.1708369044 -0.0471851389 0.0004605290 -0.1241950102 0.0008815081 -0.0005382971 -0.1710903062 0.0115016860 0.0043445573 -0.0799453105 -0.0253198752 0.1006502565 -0.1109845180 0.0436463402 -0.0747870884 -0.1097300624 0.0090973889 -0.0795079243 -0.1148040285 -0.0522792755 -0.0049900768 -0.1040287855 0.0569527707 0.0033467460 -0.0943548203 0.0071210044 -0.0213926679 -0.1233078317 -0.0447186056 0.0076328252 -0.1674684083 -0.0011100978 0.0004617293 -0.1240488225 -0.0379541322 -0.1041858812 -0.1166485472 projected rgnorm 0.00229662691 tang is 0.0001268730 0.0018156347 -0.0002188108 -0.0030236340 -0.0099653519 0.0000618189 -0.0034415217 0.0049641439 -0.0002381633 0.0042516703 0.0067531941 0.0059949501 -0.0020089861 -0.0037878390 0.0036277817 0.0204570452 -0.0004440827 0.0029782744 -0.0236650669 0.2641409164 -0.0009618483 0.0024591572 -0.0437502247 0.0019061291 0.0108626660 0.2571142104 0.0020445246 -0.0084426032 0.0641114239 -0.0021288019 0.0170354803 0.2717580696 -0.0032179172 0.0076070962 -0.0569519679 0.0005282582 -0.0073481446 -0.0597254244 0.0004779104 0.0040579442 -0.0575645800 0.0013625777 0.0002454872 -0.0340704291 -0.0000590136 0.0052795810 -0.0089919307 0.0000154407 -0.0002557990 0.0016677191 -0.0026284372 0.0005751497 -0.0127192627 -0.0002843555 0.0005483849 0.0007415494 0.0002578671 -0.0010618554 tang*gmat*told is -0.573187195 tcov is 0.0004996116 0.0055467883 0.0064860277 0.0053620322 0.0189317394 0.0118432993 0.0435392412 0.3589186146 -0.0343901391 0.1184788919 0.1642883086 0.4177052758 2.2880050248 -0.8906771042 -0.0130848389 -1.9859474008 -0.8893726186 -0.1596983124 -1.7870303037 -2.5110952287 0.0430912453 0.1761178945 0.3977757197 0.1005340771 0.2293344375 -0.1425751619 0.1039620956 0.2250965461 0.7680084551 -0.1367033450 0.1134505341 -1.0224769290 0.0249921776 -0.2053040307 -0.0972604268 0.0375789250 0.0256412006 0.1906850013 -0.0909534559 -0.0152000532 0.0125600840 0.2107948013 -2.7406885796 1.7299198431 -0.1386889087 1.5439289500 0.1331270334 0.0037062217 -0.1773406233 0.3994583299 0.0278703868 -0.1640107096 0.2808961651 -0.0912360052 0.0929996283 0.1780513151 0.0644948776 -0.1329229156 delta von pred-step 0.287808151 step-norm of corrector 0.776251785 dstep is -0.0005533649 -0.0009689353 0.0037994967 0.0016240347 0.0069454616 0.0003271337 -0.0004613761 -0.0039733657 0.0004671130 -0.0036477988 -0.0000729718 -0.0050261124 -0.0023251266 -0.0032274967 -0.0017432992 -0.0077681021 0.0792178816 0.0007720539 -0.0121886006 -0.1560789536 0.0007190337 -0.0018308315 -0.1363237569 -0.0009694699 -0.0070163016 -0.1660251718 -0.0015092060 0.0054029509 -0.0011233705 -0.0020494596 -0.0030859158 -0.1726690427 0.0014024231 -0.0053981032 0.0104574221 0.0003166916 0.0046192527 0.0133158452 -0.0004054336 0.0037633899 0.0094745235 -0.0007808356 0.0013973514 -0.1196406935 -0.0004079377 -0.0009311594 -0.0201697981 0.0000255295 0.0004075996 -0.0006011167 0.0003221258 0.0007823803 0.0145528604 0.0000512742 -0.0001557786 -0.0011175195 -0.0003459004 -0.0008206490 dNewtonStep norm whould be: 3.94340126 +++++++++++++++++++++++++++++++++++++++ Step LA = 27 svd of hessian smallest SVD of hessian is 0.000455372927 Product of SVD of hessian is 3.37497779E-37 vector of singular values of hessian 1.1562447292 1.1354899356 0.8302369110 0.8234946692 0.7132070785 0.6789928874 0.6068529591 0.5724007700 0.5380042637 0.5350097367 0.5142928133 0.5022146030 0.4951593789 0.4705277727 0.4619089948 0.4292484294 0.4146791087 0.4065253580 0.4081597572 0.3988119954 0.3935022316 0.3929416489 0.3855570216 0.3778798830 0.3803912953 0.3802375565 0.3675808275 0.3605411406 0.3557593999 0.3530293476 0.3526486518 0.3278884419 0.3237888850 0.2971700792 0.2803794541 0.2726058524 0.2675838382 0.2625520355 0.2590111887 0.2396094560 0.2429778401 0.2136974782 0.2097860597 0.2042383633 0.1897016418 0.1815569552 0.1493610425 0.1373569525 0.1413951630 0.0996501597 0.0828288428 0.0710203066 0.0528329690 0.0316079556 0.0264383991 0.0085415533 0.0052711796 0.0004553729 0.0024426829 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00925395763 Product of SVD of ginv(i,i) is 9.96668725E-14 vector of singular values 2.6683541101 2.1648431331 1.6497496783 0.7964561202 0.3271762683 7.0896325217 5.4728341370 4.8120689328 4.0982607922 3.8421974306 3.6465606057 3.4584779650 3.2215378164 3.0854265444 2.9886165448 2.8959617570 2.6993271871 2.6110490203 2.3757298523 2.1924450969 1.9487253664 1.7319447734 1.5459123103 1.4209059925 1.1278761348 0.9777613896 0.9226333626 0.8797473614 0.7217785824 0.6740374290 0.6576041972 0.6098166638 0.5171297718 0.5027819017 0.4335545258 0.4244496624 0.4128475194 0.3978926801 0.3075410419 0.2985006435 0.2769241571 0.2617109582 0.2514965796 0.2457051541 0.2433263149 0.2040707012 0.1970311481 0.1736056766 0.1652443592 0.1344233526 0.0944532598 0.0847589887 0.0743819817 0.0531765605 0.0324292231 0.0202313388 0.0092539576 0.0112944798 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 27 ITall = 84+ 4 X is 1.0826694587 1.5068696967 108.3998786797 1.2311203455 121.4718046873 1.0807451631 109.5649345947 -53.4395748417 1.0805536218 113.1689487569 -175.8367233074 1.3527768050 115.2310997125 -114.3031634668 1.4641425332 128.2445854965 168.3160308779 1.5262512154 111.3216069546 100.5409418782 1.2323513353 119.0695607194 103.2178204126 1.0796767456 104.9406630719 -148.0247106357 0.9916917104 117.1812052886 -11.4470830840 1.5318463069 114.7453770228 -29.8410157599 1.0817312030 110.0581568525 -50.0859382126 1.0829471787 108.5137733543 -168.5930913936 1.0761151534 113.1747775997 70.1453684606 1.3458914088 117.8277946159 -77.1968939019 1.4548763776 122.2307317856 182.7975158362 1.0827213793 110.6613335120 119.6233215202 0.9936148996 119.0961162195 3.8947096659 1.0775862779 108.2722932294 0.4465905320 1.0819309609 111.1828860887 told is read -0.0001268730 -0.0018156347 0.0002188108 0.0030236340 0.0099653519 -0.0000618189 0.0034415217 -0.0049641439 0.0002381633 -0.0042516703 -0.0067531941 -0.0059949501 0.0020089861 0.0037878390 -0.0036277817 -0.0204570452 0.0004440827 -0.0029782744 0.0236650669 -0.2641409164 0.0009618483 -0.0024591572 0.0437502247 -0.0019061291 -0.0108626660 -0.2571142104 -0.0020445246 0.0084426032 -0.0641114239 0.0021288019 -0.0170354803 -0.2717580696 0.0032179172 -0.0076070962 0.0569519679 -0.0005282582 0.0073481446 0.0597254244 -0.0004779104 -0.0040579442 0.0575645800 -0.0013625777 -0.0002454872 0.0340704291 0.0000590136 -0.0052795810 0.0089919307 -0.0000154407 0.0002557990 -0.0016677191 0.0026284372 -0.0005751497 0.0127192627 0.0002843555 -0.0005483849 -0.0007415494 -0.0002578671 0.0010618554 Cartesian Rs * told = -0.457776206 energy= -492.629982 gradient is -0.0000711000 -0.0000152000 0.0000308000 -0.0000817000 0.0000367000 -0.0001355000 -0.0002531000 -0.0009214000 0.0000121000 -0.0001547000 -0.0015296000 -0.0020284000 -0.0084524000 0.0033154000 0.0001939000 0.0081609000 0.0014209000 0.0009879000 0.0125252000 0.0097015000 -0.0000449000 -0.0000063000 -0.0007577000 -0.0004758000 -0.0012535000 0.0002262000 -0.0005688000 -0.0009011000 -0.0038305000 -0.0000339000 -0.0016641000 0.0059481000 -0.0000758000 0.0004050000 0.0014898000 -0.0002869000 -0.0001404000 0.0000877000 0.0001691000 -0.0003071000 0.0006690000 -0.0004987000 0.0107862000 -0.0063893000 0.0007204000 -0.0059282000 0.0028759000 0.0000968000 0.0004104000 -0.0013530000 0.0000357000 0.0008159000 -0.0008184000 0.0004206000 -0.0004027000 0.0001644000 -0.0004219000 0.0011478000 Diag of Hessian is 0.3779949000 0.3307089000 0.2551758000 0.8081912000 0.6310793000 0.3825259000 0.2576387000 0.2004894000 0.3800559000 0.2754733000 0.1933249000 0.5254186000 0.6987455000 0.1407263000 0.3780188000 0.5307653000 0.0642020000 0.3108337000 0.3630590000 0.3722501000 0.8104552000 0.6781827000 0.1399440000 0.3777969000 0.3445435000 0.2774162000 0.5399622000 0.3348359000 0.0437818000 0.3134954000 0.5034117000 0.3480496000 0.3786222000 0.2636342000 0.2065895000 0.3746243000 0.2728040000 0.2142811000 0.3944393000 0.2775706000 0.1994351000 0.5498663000 0.6653676000 0.1720014000 0.3879408000 0.4513594000 0.0535726000 0.3724181000 0.2976218000 0.2095100000 0.5341668000 0.3215877000 0.0488760000 0.3917609000 0.2972477000 0.2212584000 0.3742848000 0.2946589000 PES Cartesian grad norm 0.0260095796 projected Cart. grad norm 0.0243810568 ( point ) in bohr,radian 2.0459493439 2.8475718443 1.8919347917 2.3264809429 2.1200829401 2.0423129512 1.9122688534 -0.9326965319 2.0419509905 1.9751707668 -3.0689297676 2.5563783982 2.0111620907 -1.9949665479 2.7668291842 2.2382902648 2.9376689227 2.8841976170 1.9429285700 1.7547704688 2.3288071771 2.0781558735 1.8014908129 2.0402939341 1.8315600898 -2.5835185749 1.8740262671 2.0451978537 -0.1997892896 2.8947708105 2.0026846305 -0.5208239771 2.0441762971 1.9208772058 -0.8741645308 2.0464741588 1.8939226288 -2.9425045409 2.0335634984 1.9752724993 1.2242676347 2.5433668814 2.0564829664 -1.3473399709 2.7493186829 2.1333287168 3.1904185158 2.0460474596 1.9314046244 2.0878208227 1.8776605690 2.0786193544 0.0679755071 2.0363435216 1.8897080055 0.0077944752 2.0445537849 1.9405074341 ginv I,I is 1.9999999428 1.9999999531 0.8328020899 1.9999999830 0.7737773410 1.9999998271 0.8413106075 1.7899174249 2.0000001651 0.8616462804 1.0814828345 2.0000000214 0.6698070824 1.1066278746 1.9999999839 0.7423328579 0.7867562569 2.0000000248 0.5928085412 1.2701981141 2.0000000234 0.7538766797 1.1006539660 1.9999999733 0.8330436610 1.1534631370 1.9999999498 1.0662267090 2.0686263746 2.0000001067 0.6044524831 1.9104157795 1.9999999259 0.8332154828 1.4221768483 1.9999998073 0.8234219759 0.8479417016 1.9999999039 0.8560080191 1.3982057460 1.9999999371 0.6768806651 1.1478466698 2.0000000672 0.7263176991 0.6841955351 2.0000001872 0.8677924434 1.2334072267 1.9999999596 1.0801101417 2.2665491133 2.0000000773 0.8589113825 1.8973790318 1.8115193039 0.8715601147 gmat I,I is 0.5846351053 0.8651472974 1.8120595195 0.6215535377 1.8714655466 0.8427034775 2.7633694986 2.0946598834 0.8035525421 2.7262723875 1.7272400683 1.4440058119 17.2326131204 3.1110359666 2.2916956611 22.0243952698 16.4173671663 4.5691235479 68.1765730154 32.9250464164 0.9425819414 4.7705112934 3.6114882726 0.9484298682 3.7362212088 3.4164104931 0.9335127162 3.1774043848 2.4981205764 2.8343604235 28.5669083483 25.4097851707 0.9240244324 3.6501595327 3.1224348204 0.9073532325 3.5712918306 3.2925977026 0.8773297771 3.8576516821 3.1239584497 2.7251994398 42.6530452363 21.4970689041 3.1575131291 17.8238440494 19.4411310907 0.8622512674 3.6678750365 3.0505065011 0.9164292557 3.3369823771 2.4256668282 0.8385046990 3.7770260326 3.1855786349 1.0599996108 3.8410004854 ginv*gmat I,I is 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000001 1.0000000001 1.0000000001 1.0000000000 0.9999999999 1.0000000002 0.9999999999 1.0000000003 1.0000000005 0.9999999999 0.9999999998 1.0000000002 1.0000000003 1.0000000003 0.9999999958 1.0000000000 0.9999999999 1.0000000004 1.0000000000 1.0000000001 0.9999999999 0.9999999998 1.0000000002 1.0000000001 0.9999999999 0.9999999996 0.9999999987 1.0000000006 1.0000000000 0.9999999998 1.0000000002 0.9999999999 1.0000000003 0.9999999999 1.0000000000 0.9999999998 1.0000000001 1.0000000000 0.9999999995 1.0000000002 1.0000000001 0.9999999993 1.0000000005 0.9999999999 0.9999999999 1.0000000002 1.0000000000 0.9999999999 0.9999999999 1.0000000001 0.9999999998 1.0000000003 1.0000000000 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 -0.0000000002 0.0000000001 0.0000000000 0.0000000004 1.0000000003 -0.0000000003 0.0000000001 -0.0000000006 -0.0000000001 -0.0000000003 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 0.0000000000 -0.0000000001 0.0000000016 0.0000000004 -0.0000000001 0.0000000000 0.0000000000 0.0000000000 -0.0000000003 0.0000000000 0.0000000000 0.0000000001 0.0000000004 0.0000000000 -0.0000000004 0.0000000006 -0.0000000001 0.0000000000 0.0000000005 0.0000000000 -0.0000000001 0.0000000001 0.0000000001 0.0000000000 0.0000000002 -0.0000000001 -0.0000000001 0.0000000003 0.0000000000 0.0000000001 PES full grad-metric norm 0.00441984259 metric norm of rsel befor normalization 2.23131288 rgeq(I,I) is -0.1119187017 -0.1272278542 0.0210404861 -0.2658783966 -0.0904181207 -0.1239860859 0.1292711128 -0.0465347011 -0.1189716352 -0.0252996909 -0.0192733026 -0.1804133627 0.1886979104 -0.0111073825 -0.0854588431 -0.0343397161 -0.0225684537 -0.0905884224 0.0015720075 -0.0882970002 -0.1703876118 -0.0534511934 -0.0038523748 -0.1229263146 0.0000535625 -0.0015775578 -0.1720957323 0.0055711261 0.0001238363 -0.0809392568 -0.0247724811 0.0958197535 -0.1103001119 0.0436536912 -0.0753509495 -0.1095514365 0.0094503542 -0.0782934823 -0.1148363076 -0.0536160111 -0.0047560318 -0.1047274614 0.0592585513 0.0026825793 -0.0945530433 0.0033232859 -0.0212808094 -0.1234307786 -0.0446278369 0.0092301369 -0.1673599745 0.0024942025 0.0025829551 -0.1239095888 -0.0383508214 -0.1022526888 -0.1240175601 projected rgnorm 0.00233638082 tang is -0.0000715608 0.0007603340 0.0013631899 -0.0013191239 -0.0022303769 0.0001252615 -0.0019955529 0.0010094569 0.0000373131 0.0008430003 0.0032545065 0.0013397619 -0.0021135199 0.0002485590 0.0009586085 0.0041068828 0.0460629606 0.0033655866 -0.0248854519 0.0446286053 0.0004745744 -0.0044948788 -0.2110185028 0.0007447718 -0.0016905850 0.0267611100 0.0004212016 0.0016525339 0.0190318201 -0.0041829002 0.0059111657 0.0247876488 -0.0003765625 -0.0024587912 -0.0266697031 0.0003451387 0.0009512047 -0.0247379642 -0.0004838929 0.0076946197 -0.0317625100 -0.0002689572 0.0069178375 -0.1896537538 0.0001882279 0.0028807169 -0.0125092638 0.0002564805 -0.0011697735 0.0018402836 -0.0024501299 0.0019722510 0.0080863231 -0.0002624968 0.0006381667 0.0011240882 -0.0002129359 -0.0007590789 tang*gmat*told is -0.542661191 tcov is -0.0003706210 0.0002236814 -0.0012049022 0.0012911104 0.0032990198 0.0404407088 -0.0495869784 0.2399952969 -0.0985337951 0.1655503911 -0.0247310809 0.4159947683 1.7705947705 -0.3279752403 0.0277616765 -2.3782730142 -0.3250892878 -0.1245563317 -0.6634185970 -0.2061630370 0.0607491681 0.0049751154 1.0957901111 0.0716441731 -0.0694595485 -0.0792052149 0.0021795222 -0.0191234314 0.0552811887 -0.1544182706 0.9303606437 -0.8969441583 0.0097789105 -0.1078962690 -0.0366425315 0.0621959345 -0.1472835187 0.3167584506 -0.1043119562 0.0371196101 0.2366193409 0.0983124979 -1.9336435385 3.7345223861 -0.0976110857 1.2370349588 0.5565840140 -0.0792115880 -0.1613422367 0.6875260168 -0.0180200097 -0.1633725964 0.7677270930 -0.0093799617 0.0091512065 0.5079903697 0.0752410725 0.0047345872 delta von pred-step 0.509639274 step-norm of corrector 0.905750794 dstep is 0.0006350831 0.0009551980 -0.0044333741 -0.0015274101 -0.0068330880 -0.0004039773 0.0010649542 0.0039481436 -0.0005084564 0.0036716458 -0.0007801558 0.0050183578 0.0025872602 0.0046429709 0.0015680694 0.0075709063 -0.0926149929 -0.0011908022 0.0163678919 0.1571776464 -0.0007670320 0.0021332224 0.1604229134 0.0009209489 0.0069286770 0.1691345191 0.0015368647 -0.0053362599 -0.0053227537 0.0026029510 0.0019951695 0.1752755386 -0.0012961683 0.0055461696 -0.0047192444 -0.0004114863 -0.0047116278 -0.0077249645 0.0003732470 -0.0045131454 -0.0034504278 0.0008972267 -0.0017667956 0.1408031073 0.0005112500 0.0004560938 0.0232833781 -0.0000292797 -0.0003693868 0.0004169177 -0.0000680589 -0.0007938239 -0.0165993723 -0.0000178942 0.0000549259 0.0011632850 0.0003608184 0.0011037744 dNewtonStep norm whould be: 7.63859769 +++++++++++++++++++++++++++++++++++++++ Step LA = 27 svd of hessian smallest SVD of hessian is 0.000501202641 Product of SVD of hessian is 3.82625379E-37 vector of singular values of hessian 1.1765539144 1.1275051838 0.8349486641 0.8237303235 0.7324260785 0.6548809426 0.6048128139 0.5677394737 0.5341817794 0.5352469426 0.5100545108 0.5045323517 0.4949857397 0.4666541253 0.4610731875 0.4301940705 0.4146190148 0.4087851067 0.4061054289 0.3988809785 0.3929673489 0.3929253812 0.3856805572 0.3776020141 0.3800964111 0.3803163025 0.3673580571 0.3606661324 0.3552065396 0.3523643589 0.3528656353 0.3229492476 0.3235768466 0.2995550439 0.2804834237 0.2721459465 0.2686366487 0.2630591212 0.2587043821 0.2396965394 0.2367973902 0.1897511060 0.2040973454 0.2092887451 0.2124123444 0.1817682371 0.1493511349 0.1372105095 0.1425616874 0.0986049364 0.0824115055 0.0686300489 0.0532429316 0.0317267439 0.0254368613 0.0101391300 0.0052392855 0.0005012026 0.0016556615 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00882713938 Product of SVD of ginv(i,i) is 9.2292621E-14 vector of singular values 2.6618127982 2.1649928599 1.6562827827 0.7936532557 0.3264689205 7.2718109482 5.4914708554 4.6623814996 4.1118682192 3.8536209427 3.6431057548 3.4585295239 3.2315284453 3.0644373391 2.9917446648 2.8776809572 2.7185308446 2.5972743576 2.3993623746 2.1587185419 1.9486323908 1.7247010880 1.5512650445 1.4297662939 1.1285222276 0.9738060971 0.9203334481 0.8717121174 0.7189138782 0.6700803048 0.6556333697 0.6050077706 0.5140592163 0.5032967103 0.4309710614 0.4212864591 0.4123482615 0.3969418351 0.3072301156 0.3009211242 0.2748552863 0.2627494421 0.2502371904 0.2415889326 0.2443672921 0.2051151936 0.1971989129 0.1735836700 0.1649409825 0.1379245682 0.0926727231 0.0851321895 0.0728888453 0.0553829327 0.0328215909 0.0198547448 0.0088271394 0.0115538774 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 27 ITall = 84+ 5 X is 1.0830055301 1.5073751656 108.1458650523 1.2303120751 121.0802975825 1.0805313876 109.6259519768 -53.2133628746 1.0802845583 113.3793185678 -175.8814229393 1.3554324048 115.3793388030 -114.0371408297 1.4649723195 128.6783664739 163.0095826639 1.5256210702 112.2594180799 109.5465576511 1.2319454396 119.1917853597 112.4093762860 1.0801640906 105.3376470201 -138.3340165199 0.9925049839 116.8754601194 -11.7520544076 1.5332237289 114.8596918122 -19.7984671435 1.0810453005 110.3759289642 -50.3563309998 1.0827294296 108.2438169689 -169.0356992588 1.0763126672 112.9161934146 69.9476735119 1.3463662006 117.7265646824 -69.1294701137 1.4551469194 122.2568640361 184.1315551359 1.0827058851 110.6401692092 119.6472091476 0.9935788844 119.0506334591 2.9436356903 1.0775768087 108.2754402493 0.5132418524 1.0821218977 111.2461277024 told is read 0.0000715608 -0.0007603340 -0.0013631899 0.0013191239 0.0022303769 -0.0001252615 0.0019955529 -0.0010094569 -0.0000373131 -0.0008430003 -0.0032545065 -0.0013397619 0.0021135199 -0.0002485590 -0.0009586085 -0.0041068828 -0.0460629606 -0.0033655866 0.0248854519 -0.0446286053 -0.0004745744 0.0044948788 0.2110185028 -0.0007447718 0.0016905850 -0.0267611100 -0.0004212016 -0.0016525339 -0.0190318201 0.0041829002 -0.0059111657 -0.0247876488 0.0003765625 0.0024587912 0.0266697031 -0.0003451387 -0.0009512047 0.0247379642 0.0004838929 -0.0076946197 0.0317625100 0.0002689572 -0.0069178375 0.1896537538 -0.0001882279 -0.0028807169 0.0125092638 -0.0002564805 0.0011697735 -0.0018402836 0.0024501299 -0.0019722510 -0.0080863231 0.0002624968 -0.0006381667 -0.0011240882 0.0002129359 0.0007590789 Cartesian Rs * told = -0.0551335715 energy= -492.627965 gradient is 0.0000916000 -0.0000075000 -0.0000714000 0.0004812000 -0.0004926000 -0.0002614000 -0.0002457000 -0.0007110000 -0.0002112000 0.0001663000 -0.0016375000 -0.0012030000 -0.0063723000 0.0030887000 0.0001307000 0.0030355000 -0.0008498000 0.0013334000 0.0147906000 0.0098154000 -0.0000382000 0.0001837000 -0.0004125000 -0.0004153000 -0.0011773000 0.0001078000 -0.0000243000 -0.0003114000 -0.0039099000 -0.0002430000 -0.0036474000 0.0059028000 0.0000066000 0.0000770000 0.0015900000 -0.0003583000 -0.0000356000 0.0000936000 0.0001777000 -0.0004901000 0.0005035000 -0.0005679000 0.0117511000 -0.0053144000 0.0009513000 -0.0061647000 0.0029975000 0.0000597000 0.0004359000 -0.0012345000 0.0000460000 0.0007023000 -0.0007004000 0.0004258000 -0.0002168000 0.0003168000 -0.0002906000 0.0012709000 Diag of Hessian is 0.3772205000 0.3298875000 0.2558122000 0.8121050000 0.6344368000 0.3829735000 0.2576418000 0.2003480000 0.3806333000 0.2740193000 0.1923709000 0.5182919000 0.6963816000 0.1387932000 0.3763879000 0.5549023000 0.0598752000 0.3101787000 0.3700128000 0.3476934000 0.8126129000 0.6776690000 0.1391605000 0.3764422000 0.3451727000 0.2765234000 0.5366444000 0.3359666000 0.0466619000 0.3116328000 0.5274899000 0.3273238000 0.3804728000 0.2643539000 0.2057431000 0.3751560000 0.2732383000 0.2158103000 0.3938185000 0.2776772000 0.1993375000 0.5481674000 0.6548695000 0.1738522000 0.3872910000 0.4513548000 0.0533371000 0.3725059000 0.2977174000 0.2094628000 0.5340063000 0.3194028000 0.0476717000 0.3918213000 0.2971175000 0.2211144000 0.3737742000 0.2950735000 PES Cartesian grad norm 0.0258872025 projected Cart. grad norm 0.024262486 ( point ) in bohr,radian 2.0465844270 2.8485270423 1.8875014176 2.3249535328 2.1132498521 2.0419089739 1.9133338076 -0.9287483882 2.0414425340 1.9788424127 -3.0697099234 2.5613967559 2.0137493509 -1.9903235770 2.7683972535 2.2458611711 2.8450539298 2.8830068148 1.9592964619 1.9119481152 2.3280401452 2.0802890959 1.9619137263 2.0412148830 1.8384887668 -2.4143840558 1.8755631317 2.0398615939 -0.2051120433 2.8973737616 2.0046797999 -0.3455484385 2.0428801288 1.9264233754 -0.8788837752 2.0460626725 1.8892110010 -2.9502295055 2.0339367455 1.9707593539 1.2208172069 2.5442641081 2.0547161708 -1.2065368636 2.7498299329 2.1337848106 3.2137018939 2.0460181798 1.9310352377 2.0882377404 1.8775925102 2.0778255304 0.0513761348 2.0363256274 1.8897629314 0.0089577602 2.0449146033 1.9416112085 ginv I,I is 2.0000001463 1.9999999202 0.8308260362 1.9999999353 0.7723845790 1.9999998523 0.8416639130 1.7792603017 2.0000000776 0.8628682550 1.0787351933 1.9999998718 0.6688160480 1.1049455486 1.9999998439 0.7420691305 0.8096461120 2.0000000098 0.5965057138 1.2129304591 2.0000001371 0.7549809840 1.0529463031 1.9999998611 0.8345885756 1.2139707876 1.9999999519 1.0615873521 2.0546995491 1.9999999817 0.6040266451 1.9760333496 1.9999998779 0.8351222304 1.4315261466 1.9999999177 0.8216021088 0.8461247186 2.0000000128 0.8538477223 1.3940242807 2.0000000444 0.6764427204 1.2110057811 2.0000001163 0.7260294503 0.6850522575 2.0000001011 0.8675633208 1.2331022735 1.9999998145 1.0795784028 2.2604932926 2.0000000011 0.8588202454 1.8979711711 1.7506359231 0.8699738564 gmat I,I is 0.5840469749 0.8644096985 1.8174160709 0.6205379012 1.8780048984 0.8399999334 2.7564984309 2.1112120134 0.8049608174 2.7275142223 1.7318699036 1.4653900092 17.3247228297 3.1190243952 2.2855530196 22.3670014921 16.4747861583 4.5600326655 68.8477029166 33.3063038838 0.9428293301 4.7684231138 3.5904771919 0.9486732434 3.7397694368 3.4078588442 0.9332765042 3.1972496795 2.5151118353 2.8424478135 28.3244431658 25.5773868929 0.9240944131 3.6551399535 3.1032197052 0.9073502429 3.5616442407 3.3061769084 0.8777633764 3.8605623022 3.1342704392 2.7304024042 44.2509466295 21.3303861560 3.1508125084 18.4760913851 19.1674738195 0.8560939131 3.6815454057 3.0702723473 0.9160643496 3.3414005290 2.4279758228 0.8416587289 3.7774438376 3.1861823663 1.1307644097 3.8449603344 ginv*gmat I,I is 1.0000000001 1.0000000000 0.9999999999 0.9999999999 1.0000000000 1.0000000002 1.0000000001 1.0000000000 1.0000000000 0.9999999997 1.0000000002 0.9999999999 0.9999999999 1.0000000002 0.9999999998 1.0000000002 0.9999999990 1.0000000000 0.9999999966 0.9999999982 1.0000000000 1.0000000001 1.0000000003 1.0000000001 0.9999999999 1.0000000002 0.9999999999 0.9999999998 1.0000000001 1.0000000002 1.0000000012 1.0000000008 1.0000000000 0.9999999998 0.9999999997 0.9999999999 0.9999999998 1.0000000000 0.9999999999 1.0000000000 1.0000000003 0.9999999998 1.0000000018 1.0000000005 1.0000000003 0.9999999996 0.9999999990 1.0000000001 1.0000000002 0.9999999999 1.0000000002 0.9999999999 1.0000000002 1.0000000001 1.0000000001 0.9999999999 0.9999999998 1.0000000002 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000002 0.0000000000 -0.0000000001 -0.0000000002 0.0000000001 0.0000000006 -0.0000000002 0.0000000000 -0.0000000008 0.9999999990 -0.0000000001 0.0000000022 -0.0000000018 0.0000000001 0.0000000001 -0.0000000001 0.0000000001 -0.0000000002 -0.0000000001 0.0000000000 0.0000000000 0.0000000001 -0.0000000002 -0.0000000005 0.0000000013 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 -0.0000000001 0.0000000000 -0.0000000005 0.0000000000 -0.0000000001 -0.0000000008 -0.0000000010 -0.0000000001 0.0000000003 0.0000000009 0.0000000001 -0.0000000002 0.0000000000 0.0000000001 -0.0000000002 -0.0000000001 -0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000001 PES full grad-metric norm 0.00453504531 metric norm of rsel befor normalization 2.2458864 rgeq(I,I) is -0.1100588647 -0.1269822142 0.0218371693 -0.2645319779 -0.0937671722 -0.1241273157 0.1275553144 -0.0461592005 -0.1190138136 -0.0246773354 -0.0194708531 -0.1789154952 0.1920449537 -0.0146693757 -0.0827401111 -0.0492642161 -0.0227638342 -0.0897042336 0.0018708155 -0.0845041622 -0.1709735528 -0.0460833116 0.0012405414 -0.1243186915 0.0009550637 -0.0004816288 -0.1710424767 0.0121519841 0.0046429273 -0.0797480507 -0.0256422150 0.1002096605 -0.1109222079 0.0433728820 -0.0747896771 -0.1097773232 0.0093529249 -0.0795554110 -0.1148246034 -0.0521471863 -0.0050060134 -0.1038943008 0.0566957752 0.0034947315 -0.0942880148 0.0077025138 -0.0214243369 -0.1232873633 -0.0447305939 0.0073866299 -0.1672837398 -0.0015978027 0.0001622286 -0.1240367529 -0.0378138205 -0.1046460787 -0.1153672308 projected rgnorm 0.00319137839 tang is 0.0001743563 0.0019027272 -0.0006369848 -0.0033611234 -0.0106995865 0.0000477231 -0.0033431177 0.0053969132 -0.0002958806 0.0046456070 0.0067178029 0.0069411677 -0.0015944903 -0.0045945414 0.0035973849 0.0214120446 -0.0148875808 0.0023793645 -0.0194227492 0.2832644617 -0.0011414532 0.0028480524 0.0068789245 0.0020279287 0.0123166601 0.2799844846 0.0021790510 -0.0101089207 0.0636688521 -0.0013155261 0.0176072381 0.2959690896 -0.0034259923 0.0088361383 -0.0574323817 0.0004400326 -0.0084342988 -0.0607700921 0.0006231695 0.0023547781 -0.0572332907 0.0014378713 -0.0005000221 0.0109273639 -0.0000529506 0.0051634930 -0.0051856670 -0.0000520060 -0.0000036189 0.0013320075 -0.0025799479 0.0000972659 -0.0134236040 -0.0002493316 0.0003566606 0.0004802565 0.0003205046 -0.0010397989 tang*gmat*told is -0.372548533 tcov is 0.0006679047 0.0062777554 0.0077291994 0.0058996049 0.0206743100 0.0065568835 0.0498191006 0.3360633142 -0.0156974075 0.0999058846 0.1919415161 0.3685004289 2.1583748178 -0.9186175131 -0.0246903070 -1.6433408908 -0.8886921987 -0.1705322436 -1.9674021847 -2.8288763659 0.0343054719 0.2022498315 0.1646650345 0.0985381437 0.2816394345 -0.1317824910 0.1174061259 0.2598679181 0.8531043871 -0.1093637216 -0.0905926245 -0.8653438092 0.0230585830 -0.1930753228 -0.0934252323 0.0281967455 0.0695962056 0.1300330353 -0.0739332995 -0.0322313141 -0.0350076026 0.2034685752 -2.6936115928 0.9878303361 -0.1443240853 1.4506162708 -0.0415942309 0.0224975386 -0.1608352206 0.2764108059 0.0386167011 -0.1575364623 0.1070729695 -0.1031920772 0.1012723020 0.0603276558 0.0557974312 -0.1668743064 delta von pred-step 0.411799026 step-norm of corrector 0.936469886 dstep is -0.0006704822 -0.0010306817 0.0047172717 0.0017104351 0.0074990360 0.0004055078 -0.0009128640 -0.0043922770 0.0005530573 -0.0041272352 0.0007475287 -0.0055681822 -0.0032710933 -0.0044257549 -0.0016582206 -0.0071976533 0.0993095192 0.0014272220 -0.0182009076 -0.1618135153 0.0007503530 -0.0015869860 -0.1781843069 -0.0009964937 -0.0073803387 -0.1752139385 -0.0016078975 0.0056756313 0.0071166173 -0.0028721113 -0.0018300489 -0.1814548209 0.0013075280 -0.0056739878 0.0056294905 0.0004818329 0.0049009013 0.0087457721 -0.0004384943 0.0052008921 0.0043931946 -0.0007732530 0.0014435553 -0.1563843691 -0.0005562132 -0.0003910769 -0.0254059358 0.0000443820 0.0004345039 -0.0005014982 0.0001365247 0.0010432367 0.0171351972 0.0000208030 -0.0001067176 -0.0012572295 -0.0004043953 -0.0010824236 dNewtonStep norm whould be: 3.90262445 +++++++++++++++++++++++++++++++++++++++ Step LA = 27 svd of hessian smallest SVD of hessian is 0.000453837731 Product of SVD of hessian is 3.57134481E-37 vector of singular values of hessian 1.1555045017 1.1374414980 0.8303583648 0.8232705933 0.7120277814 0.6822840904 0.6069497770 0.5729176706 0.5381328697 0.5348697625 0.5147037389 0.5021953116 0.4951714933 0.4710935298 0.4618663881 0.4292402275 0.4146795131 0.4065946322 0.4081874534 0.3987758853 0.3935492518 0.3929457961 0.3855482837 0.3778553042 0.3804166497 0.3802463556 0.3675810971 0.3605016443 0.3557718136 0.3530723104 0.3526559909 0.3279653518 0.3236344920 0.2971062215 0.2803933636 0.2726218556 0.2675553470 0.2625153098 0.2590779188 0.2395915164 0.2436892355 0.2137309130 0.2098727093 0.2042236584 0.1895197847 0.1815272124 0.1492639114 0.1373900833 0.1413234011 0.0997705283 0.0828524569 0.0712673177 0.0528311883 0.0315338805 0.0264847196 0.0084732099 0.0055706937 0.0004538377 0.0024580643 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00931011547 Product of SVD of ginv(i,i) is 1.00657247E-13 vector of singular values 2.6689347460 2.1648138282 1.6491667710 0.7966762117 0.3272329473 7.0896376012 5.4657303041 4.8217805356 4.0975373406 3.8425240839 3.6468237110 3.4584568708 3.2208084141 3.0874185365 2.9881826103 2.8969253788 2.6983096885 2.6130144567 2.3750189363 2.1941468806 1.9485848729 1.7324670574 1.5456456421 1.4209302997 1.1282075078 0.9788988928 0.9228920143 0.8805320635 0.7215095120 0.6744395738 0.6577939406 0.6104079952 0.5174046692 0.5027411318 0.4340553984 0.4247640321 0.4130227288 0.3980565053 0.3075575212 0.2983890970 0.2769896879 0.2616536384 0.2515354313 0.2457994837 0.2432754684 0.2039284349 0.1969509866 0.1735863200 0.1651462663 0.1340875237 0.0946144275 0.0847344729 0.0745360129 0.0530727304 0.0323947446 0.0202605263 0.0093101155 0.0112538719 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 27 ITall = 84+ 6 X is 1.0826507263 1.5068297525 108.4161448090 1.2312171981 121.5099606952 1.0807459730 109.5736487227 -53.4650218112 1.0805772235 113.1428454094 -175.8385926973 1.3524858505 115.1919189646 -114.2907179066 1.4640948272 128.2659713178 168.6995989782 1.5263763233 111.2165828902 100.2753261559 1.2323425092 119.1008577600 102.2001675235 1.0796367690 104.9147847621 -148.3730357080 0.9916541214 117.2006498376 -11.3443022736 1.5317038735 114.7548377333 -30.1950625545 1.0817372143 110.0508334084 -50.0337849507 1.0829844045 108.5246179277 -168.5346034282 1.0760806261 113.2141825841 70.1993850235 1.3459570128 117.8092743112 -78.0896344433 1.4548525841 122.2344569778 182.6759022387 1.0827293710 110.6650644481 119.6184754146 0.9936511301 119.1104065214 3.9254101690 1.0775878172 108.2693257787 0.4412079084 1.0819079010 111.1841093963 told is read -0.0001743563 -0.0019027272 0.0006369848 0.0033611234 0.0106995865 -0.0000477231 0.0033431177 -0.0053969132 0.0002958806 -0.0046456070 -0.0067178029 -0.0069411677 0.0015944903 0.0045945414 -0.0035973849 -0.0214120446 0.0148875808 -0.0023793645 0.0194227492 -0.2832644617 0.0011414532 -0.0028480524 -0.0068789245 -0.0020279287 -0.0123166601 -0.2799844846 -0.0021790510 0.0101089207 -0.0636688521 0.0013155261 -0.0176072381 -0.2959690896 0.0034259923 -0.0088361383 0.0574323817 -0.0004400326 0.0084342988 0.0607700921 -0.0006231695 -0.0023547781 0.0572332907 -0.0014378713 0.0005000221 -0.0109273639 0.0000529506 -0.0051634930 0.0051856670 0.0000520060 0.0000036189 -0.0013320075 0.0025799479 -0.0000972659 0.0134236040 0.0002493316 -0.0003566606 -0.0004802565 -0.0003205046 0.0010397989 Cartesian Rs * told = -0.496080165 energy= -492.629967 gradient is -0.0000790000 -0.0000524000 0.0000240000 0.0000511000 0.0001567000 -0.0001345000 -0.0002242000 -0.0009499000 0.0000318000 -0.0002245000 -0.0015181000 -0.0022713000 -0.0086744000 0.0033218000 0.0002050000 0.0086766000 0.0014723000 0.0009436000 0.0123897000 0.0094943000 -0.0000253000 0.0003049000 -0.0008012000 -0.0005216000 -0.0012606000 0.0001238000 -0.0006030000 -0.0008302000 -0.0037646000 -0.0000053000 -0.0015053000 0.0060180000 -0.0000653000 0.0004416000 0.0014723000 -0.0002753000 -0.0001410000 0.0000821000 0.0001417000 -0.0002566000 0.0007722000 -0.0004319000 0.0103774000 -0.0064712000 0.0006970000 -0.0058645000 0.0028730000 0.0001018000 0.0004188000 -0.0013588000 0.0001678000 0.0008363000 -0.0008701000 0.0004190000 -0.0004227000 0.0001545000 -0.0004354000 0.0011709000 Diag of Hessian is 0.3780358000 0.3308203000 0.2551455000 0.8076881000 0.6308455000 0.3825280000 0.2575719000 0.2004543000 0.3799977000 0.2756930000 0.1934343000 0.5263262000 0.6995727000 0.1408529000 0.3781024000 0.5289592000 0.0644586000 0.3107901000 0.3628227000 0.3753240000 0.8103963000 0.6776630000 0.1401326000 0.3778602000 0.3444319000 0.2774911000 0.5401046000 0.3350188000 0.0437474000 0.3136627000 0.5021864000 0.3503251000 0.3786186000 0.2636746000 0.2066098000 0.3745258000 0.2729211000 0.2142718000 0.3944902000 0.2774991000 0.1992124000 0.5496308000 0.6678624000 0.1710912000 0.3879886000 0.4514221000 0.0535713000 0.3723955000 0.2976351000 0.2095113000 0.5341438000 0.3217142000 0.0487484000 0.3917566000 0.2972689000 0.2212710000 0.3743471000 0.2946040000 PES Cartesian grad norm 0.0259739043 projected Cart. grad norm 0.0243923895 ( point ) in bohr,radian 2.0459139448 2.8474963607 1.8922186892 2.3266639678 2.1207488881 2.0423144817 1.9124209436 -0.9331406653 2.0419955912 1.9747151775 -3.0689623946 2.5558285737 2.0104782576 -1.9947493319 2.7667390329 2.2386635178 2.9443634490 2.8844340367 1.9410955543 1.7501345999 2.3287904982 2.0787021099 1.7837294194 2.0402183893 1.8311084281 -2.5895979943 1.8739552342 2.0455372251 -0.1979954260 2.8945016504 2.0028497510 -0.5270032594 2.0441876568 1.9207493875 -0.8732542846 2.0465445053 1.8941119023 -2.9414837334 2.0334982512 1.9759602460 1.2252104015 2.5434908550 2.0561597261 -1.3629212327 2.7492737197 2.1333937336 3.1882959581 2.0460625617 1.9314697416 2.0877362422 1.8777290348 2.0788687672 0.0685113319 2.0363464304 1.8896562138 0.0077005307 2.0445102080 1.9405287849 ginv I,I is 1.9999998819 2.0000001074 0.8329290321 2.0000000508 0.7738954318 1.9999999028 0.8413750998 1.7913364037 1.9999999241 0.8614949465 1.0817111742 2.0000000875 0.6698100893 1.1065664768 2.0000001658 0.7426077992 0.7864476600 1.9999998878 0.5923535215 1.2724147382 1.9999997418 0.7539738615 1.1068890425 1.9999997850 0.8329479788 1.1526999991 2.0000001885 1.0665758601 2.0686867923 1.9999998574 0.6045645630 1.9105439977 1.9999998882 0.8332240625 1.4225487543 1.9999998798 0.8235003644 0.8481157945 2.0000000667 0.8563149423 1.3991996383 2.0000000039 0.6767164936 1.1401050747 1.9999999772 0.7263070543 0.6840804232 2.0000000479 0.8678168934 1.2335137297 2.0000000555 1.0801126129 2.2662901054 1.9999999043 0.8589027505 1.8974035358 1.8190827861 0.8715115635 gmat I,I is 0.5846753281 0.8652091608 1.8117151548 0.6216516786 1.8708723908 0.8426361361 2.7633062992 2.0940802703 0.8036147982 2.7261828782 1.7275509588 1.4438906633 17.2248607072 3.1099490907 2.2924300957 22.0372695202 16.4187064555 4.5682531782 68.1009617295 32.8779870269 0.9425509825 4.7708571324 3.6103253672 0.9484221915 3.7363783734 3.4171979612 0.9334434648 3.1770648048 2.4973163133 2.8342173524 28.5589640442 25.3869641342 0.9240414815 3.6500370849 3.1218837262 0.9072204061 3.5720723569 3.2923586442 0.8772801295 3.8566375555 3.1219625450 2.7255391779 42.4488206183 21.5215508333 3.1576022799 17.7598313143 19.4850334108 0.8630634319 3.6668744630 3.0481691102 0.9164018084 3.3364656043 2.4248120357 0.8381550310 3.7772854653 3.1860159008 1.0518770338 3.8439030482 ginv*gmat I,I is 1.0000000001 1.0000000000 1.0000000000 0.9999999999 1.0000000001 0.9999999999 1.0000000001 1.0000000001 0.9999999999 1.0000000001 0.9999999999 0.9999999997 0.9999999999 1.0000000002 0.9999999998 1.0000000000 0.9999999977 1.0000000001 0.9999999957 0.9999999972 0.9999999998 0.9999999999 0.9999999996 1.0000000000 1.0000000002 1.0000000001 0.9999999998 0.9999999999 1.0000000001 1.0000000001 1.0000000009 0.9999999981 0.9999999999 1.0000000004 0.9999999997 0.9999999999 0.9999999996 0.9999999996 1.0000000000 0.9999999997 1.0000000002 1.0000000002 0.9999999964 0.9999999989 1.0000000000 0.9999999998 1.0000000010 0.9999999999 0.9999999999 0.9999999998 1.0000000001 0.9999999999 1.0000000000 1.0000000000 0.9999999999 1.0000000002 0.9999999999 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000002 0.0000000002 0.0000000004 -0.0000000001 0.0000000000 -0.0000000003 0.0000000000 -0.0000000001 0.0000000001 0.0000000003 -0.0000000006 0.9999999977 0.0000000006 0.0000000063 -0.0000000011 -0.0000000001 0.0000000004 0.0000000001 0.0000000000 -0.0000000003 0.0000000001 0.0000000001 -0.0000000003 0.0000000002 -0.0000000004 -0.0000000004 0.0000000019 -0.0000000001 0.0000000001 0.0000000001 -0.0000000001 -0.0000000002 -0.0000000002 0.0000000001 -0.0000000006 -0.0000000001 0.0000000001 0.0000000014 -0.0000000016 0.0000000003 -0.0000000005 0.0000000028 0.0000000002 -0.0000000002 -0.0000000002 0.0000000000 0.0000000001 0.0000000001 0.0000000000 0.0000000000 0.0000000005 -0.0000000002 0.0000000005 PES full grad-metric norm 0.00457921244 metric norm of rsel befor normalization 2.22671284 rgeq(I,I) is -0.1120394606 -0.1272672441 0.0209642800 -0.2657949449 -0.0901748555 -0.1239855507 0.1294380890 -0.0465742150 -0.1189645316 -0.0253488514 -0.0192965459 -0.1806617681 0.1886500638 -0.0108119755 -0.0855814721 -0.0331514285 -0.0226085879 -0.0905807408 0.0015555532 -0.0885847869 -0.1704392928 -0.0540858003 -0.0043889095 -0.1228455028 -0.0000368405 -0.0016445212 -0.1721942919 0.0051941888 -0.0001455788 -0.0810119670 -0.0246260260 0.0959715280 -0.1103114403 0.0436489263 -0.0753501008 -0.1095171025 0.0094674830 -0.0782181285 -0.1148695159 -0.0537247762 -0.0047202030 -0.1046543878 0.0593979402 0.0025456273 -0.0945844906 0.0029730174 -0.0212711522 -0.1234357594 -0.0446345628 0.0093573642 -0.1673362690 0.0028065161 0.0027461317 -0.1239011036 -0.0383929770 -0.1019997983 -0.1247626875 projected rgnorm 0.00305907337 tang is -0.0000965411 0.0006231915 0.0015368572 -0.0011596811 -0.0019129159 0.0001424416 -0.0020445327 0.0009193145 0.0000584224 0.0006785343 0.0033019547 0.0010944156 -0.0018156947 -0.0000337143 0.0007653226 0.0026996286 0.0498866342 0.0033491978 -0.0243795078 0.0289483019 0.0005874362 -0.0051155290 -0.2142796102 0.0006958834 -0.0020162205 0.0112585066 0.0003213386 0.0021604390 0.0176693374 -0.0041945984 0.0049446456 0.0085587325 -0.0002162824 -0.0031268827 -0.0277530135 0.0003213433 0.0015916628 -0.0256615403 -0.0004545647 0.0073784025 -0.0332129297 -0.0004961405 0.0072963486 -0.1932577070 0.0001540367 0.0027995979 -0.0126010622 0.0002611228 -0.0011936777 0.0019459430 -0.0024141694 0.0018778259 0.0094509551 -0.0002623928 0.0007155930 0.0011523742 -0.0002222803 -0.0008608766 tang*gmat*told is -0.290225787 tcov is -0.0004200989 -0.0000040710 -0.0016640179 0.0010784633 0.0026084260 0.0367114088 -0.0460225214 0.2369832013 -0.1002206388 0.1621413478 -0.0445300615 0.4026567561 1.6783459803 -0.2795602178 0.0313862532 -2.3247926098 -0.3385550979 -0.1091973584 -0.4742517500 -0.0676115429 0.0605330997 -0.0005264516 1.1077958370 0.0671974754 -0.0878577384 -0.0743384965 -0.0022995288 -0.0363552919 0.0086347590 -0.1570416155 0.9247505259 -0.8243526700 0.0078807971 -0.1021789687 -0.0124189620 0.0594123850 -0.1537788636 0.3272830073 -0.1008175905 0.0343883297 0.2547812498 0.0902137545 -1.8037639973 3.7232746616 -0.0872887405 1.1725693101 0.6029230204 -0.0798947976 -0.1567002843 0.6827942630 -0.0204874229 -0.1573113082 0.7754113320 -0.0033120849 0.0048927360 0.5200931226 0.0716206548 0.0205525497 delta von pred-step 0.563374821 step-norm of corrector 0.971245521 dstep is 0.0007014340 0.0011188607 -0.0049095605 -0.0018060763 -0.0079210929 -0.0004230066 0.0008578671 0.0045491397 -0.0005765315 0.0043669425 -0.0007772588 0.0056815541 0.0031636206 0.0047854904 0.0018699514 0.0080812368 -0.1012539370 -0.0012379476 0.0166837732 0.1734189020 -0.0007801290 0.0016972996 0.1664624844 0.0010617221 0.0073578367 0.1856597378 0.0017059621 -0.0056179707 -0.0067925692 0.0026266077 0.0024047849 0.1919926489 -0.0013917217 0.0058071246 -0.0061570266 -0.0004588017 -0.0051048378 -0.0092320066 0.0003786744 -0.0045661823 -0.0050835007 0.0008546605 -0.0012920653 0.1461660903 0.0005791316 0.0005949376 0.0253006337 -0.0000215369 -0.0005848037 0.0006591070 -0.0002556997 -0.0008982925 -0.0182426576 -0.0000490997 0.0001597162 0.0014414045 0.0004178296 0.0011579460 dNewtonStep norm whould be: 7.41278482 +++++++++++++++++++++++++++++++++++++++ Step LA = 27 svd of hessian smallest SVD of hessian is 0.000507156397 Product of SVD of hessian is 3.99602523E-37 vector of singular values of hessian 1.1766443211 1.1282399556 0.8352598374 0.8240119443 0.7324785314 0.6563254486 0.6046292770 0.5681211534 0.5339537742 0.5353808206 0.5101766332 0.5047584630 0.4949597121 0.4666832540 0.4610364849 0.4302618923 0.4145981408 0.4089306211 0.4060933648 0.3988023382 0.3929590480 0.3929304347 0.3856407852 0.3775169964 0.3803059352 0.3800896941 0.3673271683 0.3606560763 0.3551709952 0.3523499535 0.3528794632 0.3235437438 0.3227980106 0.2997921189 0.2804947090 0.2719937410 0.2684741083 0.2631065093 0.2586640470 0.2397357245 0.2370225561 0.1372125783 0.1492059192 0.1425216728 0.1895183399 0.1817632710 0.2040306991 0.2091969594 0.2122465090 0.0986203307 0.0824000026 0.0687304893 0.0532021076 0.0315794885 0.0253892461 0.0102043368 0.0054023320 0.0005071564 0.0013695514 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00887181885 Product of SVD of ginv(i,i) is 9.27253212E-14 vector of singular values 2.6614385568 2.1650038276 1.6566525298 0.7934980957 0.3264279429 7.2887417767 5.4845396490 4.6592840606 4.1118821177 3.8544572374 3.6440326532 3.4587194718 3.2314085233 3.0650161754 2.9914461562 2.8768466522 2.7188926292 2.5989373515 2.4002917402 2.1572877980 1.9483212196 1.7244306316 1.5513674159 1.4306946359 1.1286646972 0.9741405297 0.9204870601 0.8721505606 0.7182130512 0.6700582897 0.6557111766 0.6053278281 0.5141115719 0.5031956682 0.4310345072 0.4213676196 0.4125700956 0.3970060971 0.3072220361 0.3011644350 0.2746010277 0.2628356619 0.2502230851 0.2413985753 0.2443501227 0.2050461454 0.1972006279 0.1735193162 0.1647771478 0.1377609920 0.0927943081 0.0852149042 0.0729345955 0.0554532392 0.0327983380 0.0198540686 0.0088718189 0.0115161685 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 27 ITall = 84+ 7 X is 1.0830219091 1.5074218279 108.1348477113 1.2302614639 121.0561155010 1.0805221276 109.6228008896 -53.2043753081 1.0802721362 113.3930527839 -175.8831263467 1.3554923986 115.3731810749 -114.0165295035 1.4650843626 128.7289920775 162.8981757276 1.5257212299 112.1724926823 110.2114973275 1.2319296828 119.1981058664 111.7377653241 1.0801986080 105.3363577525 -137.7355163064 0.9925568774 116.8787638280 -11.7334878224 1.5330938140 114.8926217580 -19.1946940762 1.0810007471 110.3835571415 -50.3865565884 1.0827416172 108.2321322662 -169.0635584421 1.0762810119 112.9525596115 69.9081218888 1.3464092795 117.7352444207 -69.7149343612 1.4551590473 122.2685443887 184.1255217711 1.0827179742 110.6315576645 119.6562394655 0.9935158197 119.0589381500 2.8801828805 1.0775618348 108.2784768421 0.5237943023 1.0821290068 111.2504548152 told is read 0.0000965411 -0.0006231915 -0.0015368572 0.0011596811 0.0019129159 -0.0001424416 0.0020445327 -0.0009193145 -0.0000584224 -0.0006785343 -0.0033019547 -0.0010944156 0.0018156947 0.0000337143 -0.0007653226 -0.0026996286 -0.0498866342 -0.0033491978 0.0243795078 -0.0289483019 -0.0005874362 0.0051155290 0.2142796102 -0.0006958834 0.0020162205 -0.0112585066 -0.0003213386 -0.0021604390 -0.0176693374 0.0041945984 -0.0049446456 -0.0085587325 0.0002162824 0.0031268827 0.0277530135 -0.0003213433 -0.0015916628 0.0256615403 0.0004545647 -0.0073784025 0.0332129297 0.0004961405 -0.0072963486 0.1932577070 -0.0001540367 -0.0027995979 0.0126010622 -0.0002611228 0.0011936777 -0.0019459430 0.0024141694 -0.0018778259 -0.0094509551 0.0002623928 -0.0007155930 -0.0011523742 0.0002222803 0.0008608766 Cartesian Rs * told = -0.0277619107 energy= -492.627749 gradient is 0.0001008000 -0.0000097000 -0.0000792000 0.0005219000 -0.0005778000 -0.0002653000 -0.0002553000 -0.0007028000 -0.0002222000 0.0001900000 -0.0016518000 -0.0012034000 -0.0063287000 0.0029525000 0.0001518000 0.0031334000 -0.0010645000 0.0013132000 0.0146774000 0.0097064000 -0.0000380000 0.0002381000 -0.0004303000 -0.0004216000 -0.0012018000 0.0000925000 -0.0000059000 -0.0001833000 -0.0039118000 -0.0002326000 -0.0035987000 0.0057853000 0.0000285000 0.0000686000 0.0015996000 -0.0003596000 -0.0000542000 0.0001299000 0.0001354000 -0.0004572000 0.0005162000 -0.0005316000 0.0115674000 -0.0053716000 0.0009502000 -0.0060823000 0.0030689000 0.0000633000 0.0004192000 -0.0012214000 0.0000683000 0.0007075000 -0.0007845000 0.0004177000 -0.0002120000 0.0003349000 -0.0002803000 0.0012851000 Diag of Hessian is 0.3771790000 0.3298387000 0.2558595000 0.8123258000 0.6344691000 0.3829938000 0.2576374000 0.2003531000 0.3806595000 0.2739525000 0.1923242000 0.5181837000 0.6962473000 0.1387205000 0.3762126000 0.5550678000 0.0596981000 0.3101122000 0.3695364000 0.3494602000 0.8127290000 0.6777584000 0.1390413000 0.3763032000 0.3452446000 0.2768156000 0.5364436000 0.3360733000 0.0468518000 0.3117430000 0.5279286000 0.3280569000 0.3806101000 0.2645351000 0.2057874000 0.3751022000 0.2733838000 0.2158547000 0.3938407000 0.2775439000 0.1989637000 0.5479799000 0.6556386000 0.1731092000 0.3872609000 0.4512802000 0.0533171000 0.3724753000 0.2977812000 0.2095073000 0.5342770000 0.3191810000 0.0473460000 0.3918606000 0.2970613000 0.2210640000 0.3737663000 0.2950697000 PES Cartesian grad norm 0.0256636949 projected Cart. grad norm 0.0240757015 ( point ) in bohr,radian 2.0466153788 2.8486152213 1.8873091287 2.3248578914 2.1128277952 2.0418914750 1.9132788108 -0.9285915256 2.0414190596 1.9790821200 -3.0697396535 2.5615101278 2.0136418783 -1.9899638415 2.7686089843 2.2467447545 2.8431095119 2.8831960892 1.9577793275 1.9235535019 2.3280103692 2.0803994095 1.9501919037 2.0412801114 1.8384662648 -2.4039382565 1.8756611963 2.0399192545 -0.2047879952 2.8971282580 2.0052545359 -0.3350106105 2.0427959351 1.9265565122 -0.8794113112 2.0460857037 1.8890070645 -2.9507157400 2.0338769256 1.9713940638 1.2201269008 2.5443455155 2.0548676608 -1.2167551424 2.7498528513 2.1339886712 3.2135965919 2.0460410249 1.9308849379 2.0883953492 1.8774733351 2.0779704746 0.0502686743 2.0362973308 1.8898159299 0.0091419352 2.0449280375 1.9416867309 ginv I,I is 2.0000001599 1.9999999071 0.8307287213 1.9999999623 0.7722922024 1.9999999714 0.8416365590 1.7783799842 1.9999999930 0.8629370076 1.0785763802 1.9999999844 0.6687384037 1.1047771273 1.9999999135 0.7421753894 0.8110274945 2.0000001214 0.5960688655 1.2079627539 2.0000000101 0.7549799247 1.0565369218 1.9999998262 0.8345000756 1.2188501656 2.0000000922 1.0615041718 2.0544782704 1.9999999634 0.6041579217 1.9819515880 2.0000001865 0.8352590899 1.4324358874 1.9999999384 0.8215741303 0.8461321859 2.0000000409 0.8541301325 1.3959175849 1.9999999598 0.6764155164 1.2058857467 1.9999999350 0.7260483672 0.6851586264 2.0000001150 0.8674957306 1.2331220108 2.0000001978 1.0796901094 2.2613354969 2.0000000354 0.8588478024 1.8985409305 1.7527535552 0.8701910698 gmat I,I is 0.5840196662 0.8643714628 1.8176735413 0.6204756645 1.8784218403 0.8396506262 2.7556902124 2.1125447871 0.8051534779 2.7276980138 1.7319049370 1.4677785121 17.3366662792 3.1191428799 2.2856675470 22.4400754679 16.4613279294 4.5574214321 68.7314671550 33.2914627565 0.9428262564 4.7687524390 3.5901860039 0.9487128100 3.7405730009 3.4086505231 0.9331707527 3.1989011907 2.5152459448 2.8434076031 28.2969385131 25.5507685745 0.9241529733 3.6553374685 3.1013723833 0.9071984774 3.5621539341 3.3068662060 0.8776979178 3.8590921796 3.1324718146 2.7310824492 44.0546597827 21.3518200493 3.1503195213 18.4330034222 19.2030008629 0.8565611026 3.6812092974 3.0697609486 0.9159388822 3.3403652029 2.4266997770 0.8413417918 3.7777213638 3.1865285395 1.1281108226 3.8421303852 ginv*gmat I,I is 1.0000000001 0.9999999999 1.0000000001 1.0000000000 1.0000000001 1.0000000000 0.9999999999 1.0000000000 1.0000000001 1.0000000000 1.0000000002 0.9999999999 0.9999999997 1.0000000001 0.9999999997 0.9999999992 1.0000000005 0.9999999998 1.0000000038 0.9999999990 0.9999999999 1.0000000001 0.9999999998 0.9999999999 1.0000000000 1.0000000000 1.0000000000 0.9999999998 1.0000000001 1.0000000001 1.0000000012 0.9999999985 1.0000000001 0.9999999999 0.9999999999 1.0000000001 1.0000000004 1.0000000002 1.0000000001 1.0000000000 0.9999999999 1.0000000003 1.0000000016 1.0000000005 1.0000000002 1.0000000011 0.9999999985 1.0000000000 1.0000000001 0.9999999999 1.0000000000 1.0000000001 0.9999999998 1.0000000000 1.0000000000 0.9999999998 0.9999999999 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000001 0.0000000004 -0.0000000001 0.0000000001 -0.0000000006 1.0000000005 -0.0000000005 0.0000000004 -0.0000000018 0.0000000001 0.0000000001 0.0000000001 0.0000000001 0.0000000001 -0.0000000002 0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 0.0000000006 0.0000000017 -0.0000000001 0.0000000003 0.0000000002 -0.0000000001 0.0000000001 -0.0000000002 -0.0000000001 -0.0000000004 0.0000000001 -0.0000000002 -0.0000000016 -0.0000000001 -0.0000000002 0.0000000005 0.0000000007 0.0000000000 -0.0000000003 0.0000000000 0.0000000000 -0.0000000003 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000000 PES full grad-metric norm 0.00461697542 metric norm of rsel befor normalization 2.24346171 rgeq(I,I) is -0.1099811472 -0.1269636159 0.0218575411 -0.2643533933 -0.0937332676 -0.1241320979 0.1274501817 -0.0461466868 -0.1190162416 -0.0246418928 -0.0194869178 -0.1788670681 0.1920821983 -0.0147686524 -0.0825574962 -0.0494287422 -0.0227725883 -0.0896836763 0.0018642593 -0.0848979211 -0.1709660620 -0.0466126372 0.0008830438 -0.1243220556 0.0009588210 -0.0004250619 -0.1710357110 0.0123301862 0.0047542493 -0.0797801426 -0.0254801691 0.1008117586 -0.1109859898 0.0434146644 -0.0747557978 -0.1097680095 0.0093157708 -0.0795306134 -0.1148563868 -0.0521505778 -0.0049999928 -0.1038821655 0.0567806188 0.0034112199 -0.0942967205 0.0077626679 -0.0214463587 -0.1232753784 -0.0447389463 0.0073412693 -0.1673625411 -0.0016310935 0.0001169082 -0.1240548539 -0.0378404482 -0.1045026406 -0.1158880166 projected rgnorm 0.00360310439 tang is 0.0001577661 0.0018005979 -0.0005076403 -0.0031649738 -0.0106640538 0.0000527732 -0.0034614317 0.0053640804 -0.0002907836 0.0045785193 0.0068532294 0.0066136890 -0.0013986583 -0.0047291978 0.0037571949 0.0206320837 -0.0114274481 0.0026267435 -0.0210478262 0.2795659815 -0.0010799141 0.0027685736 -0.0083966647 0.0020060569 0.0122146405 0.2753057786 0.0021662368 -0.0095766027 0.0650788863 -0.0016149626 0.0173370256 0.2912787754 -0.0034149677 0.0084898925 -0.0599878984 0.0004761441 -0.0080154091 -0.0632972712 0.0006458288 0.0026631919 -0.0600070292 0.0013759881 -0.0003891024 -0.0026743620 -0.0000772324 0.0052390292 -0.0061465671 -0.0000238299 -0.0001155864 0.0015337274 -0.0025478311 0.0001545425 -0.0131664856 -0.0002607785 0.0004999331 0.0006283052 0.0003085641 -0.0010623198 tang*gmat*told is -0.383467677 tcov is 0.0006412724 0.0062116446 0.0075128074 0.0057734332 0.0205096854 0.0077401005 0.0480366756 0.3457608744 -0.0219149069 0.1070261522 0.1820064586 0.3861136478 2.2111418000 -0.9139168010 -0.0188606977 -1.7422847410 -0.9025543191 -0.1605480984 -1.8984864380 -2.7434696008 0.0372914409 0.1968572267 0.2398167044 0.0994035701 0.2678010548 -0.1377524912 0.1146572263 0.2491055149 0.8310595524 -0.1200252167 -0.0370751309 -0.9185710335 0.0240294339 -0.2006192517 -0.0877874930 0.0307918374 0.0558475012 0.1582190688 -0.0798920646 -0.0259814303 -0.0151738321 0.2103942771 -2.7052183212 1.2240377078 -0.1394644281 1.4859018548 0.0126983419 0.0171944680 -0.1645651163 0.3159028095 0.0350138995 -0.1577024642 0.1620220976 -0.0997161262 0.1004921190 0.0973996061 0.0591997146 -0.1552462802 delta von pred-step 0.430849683 step-norm of corrector 1.03262991 ! ERROR corr-step shorten to 1. dstep is -0.0007198430 -0.0011436978 0.0050203492 0.0018695045 0.0082763625 0.0004317795 -0.0008799995 -0.0047866096 0.0005958727 -0.0044984429 0.0006356389 -0.0060235255 -0.0034328830 -0.0043669555 -0.0019791865 -0.0082506154 0.1065767310 0.0013940686 -0.0180570627 -0.1828138095 0.0008719976 -0.0020794361 -0.1865990274 -0.0011110465 -0.0082690602 -0.1966961667 -0.0017746863 0.0062994735 0.0051462111 -0.0029450376 -0.0026114602 -0.2040756219 0.0015304854 -0.0064195177 0.0082372391 0.0004712211 0.0054967639 0.0116804424 -0.0004961290 0.0053667198 0.0067335983 -0.0009369747 0.0018616328 -0.1640350428 -0.0005761704 -0.0005778950 -0.0266059935 0.0000404022 0.0004493106 -0.0005746572 0.0001766540 0.0011525092 0.0184763373 0.0000216242 -0.0001304451 -0.0013560421 -0.0004358591 -0.0011646464 dNewtonStep norm whould be: 3.85134737 +++++++++++++++++++++++++++++++++++++++ Step LA = 27 svd of hessian smallest SVD of hessian is 0.000452394857 Product of SVD of hessian is 3.72658914E-37 vector of singular values of hessian 1.1519164858 1.1393661773 0.8305176814 0.8230332113 0.7097904007 0.6847124970 0.6069929496 0.5732230815 0.5382867051 0.5350064983 0.5153702372 0.5022033120 0.4951493241 0.4714968488 0.4619540134 0.4291442858 0.4146677734 0.4066178519 0.4082409809 0.3986802195 0.3935718748 0.3929659340 0.3855329147 0.3778321310 0.3804349715 0.3802456882 0.3675873829 0.3604529256 0.3557773273 0.3531028050 0.3526261076 0.3279668014 0.3234426984 0.2968519440 0.2804112150 0.2726085495 0.2674997123 0.2624903041 0.2591693000 0.2394979617 0.2445371840 0.2136992820 0.2098603311 0.2040792536 0.1893452169 0.1815109817 0.1491516178 0.1373879191 0.1412330707 0.0999593694 0.0828629724 0.0715650232 0.0528549457 0.0314087473 0.0265275526 0.0083519081 0.0058886882 0.0004523949 0.0025031234 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00937871495 Product of SVD of ginv(i,i) is 1.01458977E-13 vector of singular values 2.6692298750 2.1647942233 1.6488745735 0.7967868512 0.3272623869 7.0791854247 5.4618651967 4.8362359023 4.0969791650 3.8419950702 3.6468015778 3.4586753500 3.2203270088 3.0897453946 2.9879494672 2.8981729590 2.6965220863 2.6150388570 2.3736887948 2.1965075216 1.9485450325 1.7327278611 1.5455772802 1.4205644614 1.1281589152 0.9796459387 0.9232567902 0.8814183084 0.7213586183 0.6747390751 0.6580265285 0.6108602785 0.5177750169 0.5026316000 0.4344560248 0.4250040259 0.4129989306 0.3981278842 0.3076427423 0.2982732110 0.2771353267 0.2615857789 0.2515894385 0.2458449625 0.2432450291 0.2037146546 0.1968557969 0.1736615545 0.1650895447 0.1336730442 0.0948099193 0.0847084782 0.0746196049 0.0529367492 0.0323341855 0.0203035909 0.0093787150 0.0112136666 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 27 ITall = 84+ 8 X is 1.0826409847 1.5068166093 108.4224925328 1.2312507628 121.5303161442 1.0807506154 109.5723806348 -53.4786278349 1.0805874584 113.1353109906 -175.8467069190 1.3523048871 115.1764913672 -114.2667376211 1.4640370225 128.2562666383 169.0045726076 1.5264589390 111.1378991967 99.7370376044 1.2323911239 119.0789629523 101.0464285927 1.0796106677 104.8625755019 -149.0053765057 0.9916177541 117.2396970724 -11.4386316450 1.5315353676 114.7429961116 -30.8873659147 1.0818106448 110.0157458709 -49.9145975525 1.0829909766 108.5470736409 -168.3943183911 1.0760184718 113.2600500079 70.2939286519 1.3459134540 117.8419081259 -79.1134500065 1.4548541511 122.2354334470 182.6011106338 1.0827393541 110.6573012656 119.6233140334 0.9936093010 119.1249720630 3.9387990278 1.0775732778 108.2710028885 0.4460988110 1.0818983601 111.1837254929 told is read -0.0001577661 -0.0018005979 0.0005076403 0.0031649738 0.0106640538 -0.0000527732 0.0034614317 -0.0053640804 0.0002907836 -0.0045785193 -0.0068532294 -0.0066136890 0.0013986583 0.0047291978 -0.0037571949 -0.0206320837 0.0114274481 -0.0026267435 0.0210478262 -0.2795659815 0.0010799141 -0.0027685736 0.0083966647 -0.0020060569 -0.0122146405 -0.2753057786 -0.0021662368 0.0095766027 -0.0650788863 0.0016149626 -0.0173370256 -0.2912787754 0.0034149677 -0.0084898925 0.0599878984 -0.0004761441 0.0080154091 0.0632972712 -0.0006458288 -0.0026631919 0.0600070292 -0.0013759881 0.0003891024 0.0026743620 0.0000772324 -0.0052390292 0.0061465671 0.0000238299 0.0001155864 -0.0015337274 0.0025478311 -0.0001545425 0.0131664856 0.0002607785 -0.0004999331 -0.0006283052 -0.0003085641 0.0010623198 Cartesian Rs * told = -0.488518613 energy= -492.629988 gradient is -0.0000845000 -0.0000511000 0.0000244000 0.0000643000 0.0000570000 -0.0001302000 -0.0002374000 -0.0009620000 0.0000418000 -0.0002238000 -0.0015340000 -0.0023563000 -0.0089214000 0.0031965000 0.0002652000 0.0094474000 0.0013973000 0.0008970000 0.0122687000 0.0093591000 -0.0000179000 0.0004204000 -0.0008569000 -0.0005433000 -0.0013025000 0.0000910000 -0.0006316000 -0.0007006000 -0.0037738000 0.0000190000 -0.0012292000 0.0058665000 -0.0000384000 0.0004580000 0.0014944000 -0.0002731000 -0.0001856000 0.0001435000 0.0000647000 -0.0001782000 0.0008021000 -0.0003780000 0.0101818000 -0.0065756000 0.0006847000 -0.0058049000 0.0029192000 0.0001050000 0.0003967000 -0.0013623000 0.0002136000 0.0008690000 -0.0009931000 0.0004117000 -0.0004347000 0.0001625000 -0.0004337000 0.0011857000 Diag of Hessian is 0.3780548000 0.3308550000 0.2551311000 0.8075718000 0.6301395000 0.3825196000 0.2575610000 0.2004509000 0.3799777000 0.2757454000 0.1934822000 0.5268243000 0.6991546000 0.1411185000 0.3781424000 0.5253043000 0.0649227000 0.3108365000 0.3623877000 0.3781716000 0.8101237000 0.6776815000 0.1405027000 0.3778964000 0.3444550000 0.2777592000 0.5402586000 0.3350345000 0.0435902000 0.3138793000 0.4998249000 0.3524258000 0.3784459000 0.2637681000 0.2067984000 0.3745053000 0.2729312000 0.2141494000 0.3945965000 0.2772003000 0.1989850000 0.5497205000 0.6697672000 0.1696466000 0.3879903000 0.4515158000 0.0536256000 0.3723659000 0.2976708000 0.2095447000 0.5344038000 0.3217132000 0.0485082000 0.3917914000 0.2972401000 0.2212494000 0.3743855000 0.2945530000 PES Cartesian grad norm 0.0261099263 projected Cart. grad norm 0.0246033584 ( point ) in bohr,radian 2.0458955358 2.8474715236 1.8923294779 2.3267273959 2.1211041577 2.0423232545 1.9123988113 -0.9333781352 2.0420149324 1.9745836771 -3.0691040145 2.5554866023 2.0102089953 -1.9943307970 2.7666297978 2.2384941392 2.9496862429 2.8845901578 1.9397222647 1.7407396924 2.3288823667 2.0783199734 1.7635928763 2.0401690650 1.8301972046 -2.6006344232 1.8738865099 2.0462187280 -0.1996417841 2.8941832203 2.0026430758 -0.5390862325 2.0443264203 1.9201369945 -0.8711740721 2.0465569248 1.8945038284 -2.9390352976 2.0333807966 1.9767607836 1.2268604991 2.5434085408 2.0567292936 -1.3807901852 2.7492766809 2.1334107763 3.1869905984 2.0460814271 1.9313342485 2.0878206920 1.8776499892 2.0791229838 0.0687450116 2.0363189549 1.8896854848 0.0077858930 2.0444921783 1.9405220845 ginv I,I is 1.9999999011 1.9999999582 0.8329798902 1.9999999766 0.7739681838 1.9999999460 0.8413686791 1.7919456497 2.0000001795 0.8614485784 1.0818893365 1.9999998427 0.6698460181 1.1066914585 1.9999999252 0.7427031312 0.7856603074 1.9999999108 0.5920259298 1.2760856718 2.0000000672 0.7538057354 1.1130621449 1.9999998587 0.8326856236 1.1497384120 2.0000001583 1.0669852407 2.0700535666 2.0000000797 0.6046065475 1.9064687445 1.9999998776 0.8330220432 1.4219445749 2.0000001770 0.8236837166 0.8483848624 1.9999998711 0.8566958181 1.3997077492 2.0000000487 0.6768450137 1.1333209144 1.9999999591 0.7263353640 0.6841320828 2.0000001261 0.8677610200 1.2334244628 2.0000000796 1.0802885232 2.2684793905 2.0000001574 0.8589265327 1.8975552190 1.8252423437 0.8713576687 gmat I,I is 0.5846917170 0.8652417907 1.8115769015 0.6217026784 1.8705316369 0.8426977033 2.7635884783 2.0930592223 0.8035559224 2.7262466981 1.7266054809 1.4434994323 17.2312852184 3.1101446525 2.2935649410 22.0534783878 16.4060210445 4.5660260694 67.9466558627 32.8183908545 0.9424942773 4.7721325105 3.6132392131 0.9484198122 3.7367983303 3.4189983700 0.9334259597 3.1761718357 2.4954361650 2.8347954298 28.5898198395 25.3539430223 0.9240613751 3.6508121869 3.1236054815 0.9072255076 3.5727030359 3.2913069843 0.8772140384 3.8554853510 3.1197421832 2.7271077012 42.1998745483 21.5217990176 3.1577222385 17.7004312586 19.5247126977 0.8638503872 3.6660998188 3.0462616592 0.9163203788 3.3352524136 2.4234306018 0.8378062945 3.7776887278 3.1860717210 1.0454812403 3.8478457385 ginv*gmat I,I is 1.0000000001 1.0000000000 1.0000000002 0.9999999999 1.0000000001 1.0000000000 1.0000000000 1.0000000002 1.0000000001 1.0000000000 1.0000000001 1.0000000001 1.0000000015 1.0000000001 0.9999999996 1.0000000013 0.9999999999 1.0000000003 0.9999999996 1.0000000009 0.9999999999 0.9999999995 0.9999999996 1.0000000001 1.0000000004 0.9999999999 1.0000000001 1.0000000001 0.9999999999 0.9999999999 1.0000000015 1.0000000020 1.0000000001 0.9999999998 1.0000000000 1.0000000000 0.9999999998 1.0000000000 0.9999999999 1.0000000000 0.9999999997 1.0000000001 1.0000000008 0.9999999994 0.9999999999 1.0000000005 1.0000000003 0.9999999999 1.0000000000 0.9999999999 1.0000000000 0.9999999998 1.0000000002 1.0000000000 1.0000000001 1.0000000000 1.0000000000 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 0.0000000000 0.0000000001 0.0000000003 0.9999999999 -0.0000000001 0.0000000009 -0.0000000011 0.0000000000 0.0000000002 -0.0000000003 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 0.0000000002 -0.0000000001 0.0000000013 0.0000000009 0.0000000000 0.0000000002 0.0000000001 0.0000000000 -0.0000000002 0.0000000000 -0.0000000001 -0.0000000001 0.0000000002 0.0000000000 -0.0000000002 0.0000000000 -0.0000000001 0.0000000000 0.0000000009 0.0000000001 -0.0000000002 0.0000000000 0.0000000000 0.0000000001 0.0000000001 0.0000000000 -0.0000000001 0.0000000002 -0.0000000001 0.0000000001 PES full grad-metric norm 0.00471564694 metric norm of rsel befor normalization 2.22516318 rgeq(I,I) is -0.1120893014 -0.1272754387 0.0209170118 -0.2658734473 -0.0897767362 -0.1239709379 0.1295204765 -0.0465809249 -0.1189707561 -0.0254022003 -0.0193234515 -0.1807051792 0.1884437265 -0.0107196007 -0.0858051598 -0.0319451793 -0.0225506898 -0.0905960561 0.0015280870 -0.0888548143 -0.1704425451 -0.0548019325 -0.0049834736 -0.1227112729 -0.0001325638 -0.0017153279 -0.1722833730 0.0047277017 -0.0005478402 -0.0811156052 -0.0244918073 0.0957560557 -0.1102670025 0.0436074103 -0.0753956302 -0.1095022678 0.0095269010 -0.0780613424 -0.1149045388 -0.0538563484 -0.0046665785 -0.1047075911 0.0595044015 0.0024673122 -0.0945995063 0.0027922816 -0.0213086736 -0.1234295790 -0.0446353168 0.0094274177 -0.1674093841 0.0030254244 0.0028575744 -0.1239036512 -0.0384321978 -0.1017453888 -0.1255956372 projected rgnorm 0.00366842436 tang is -0.0001365069 0.0004271343 0.0017948818 -0.0009370263 -0.0014650531 0.0001662140 -0.0021262304 0.0007482936 0.0000847473 0.0004451536 0.0033388886 0.0007511936 -0.0014237119 -0.0004861495 0.0005033822 0.0006529660 0.0554820498 0.0033170818 -0.0236481062 0.0065316808 0.0007183674 -0.0057727502 -0.2177022675 0.0006210979 -0.0024610043 -0.0108698218 0.0001766475 0.0028150061 0.0158072356 -0.0042009912 0.0036091577 -0.0144428680 -0.0000034436 -0.0039776848 -0.0288993610 0.0002915113 0.0024647378 -0.0266212681 -0.0004111058 0.0068502798 -0.0347700943 -0.0007719651 0.0076432544 -0.1975136946 0.0000988849 0.0027253409 -0.0121234615 0.0002661643 -0.0012255806 0.0020684329 -0.0023375928 0.0017474233 0.0119104075 -0.0002640272 0.0008083261 0.0011761326 -0.0002311678 -0.0009780626 tang*gmat*told is -0.280319088 tcov is -0.0004913274 -0.0003297705 -0.0023319556 0.0007791286 0.0016291789 0.0305182523 -0.0398443776 0.2343184595 -0.1027199586 0.1572812973 -0.0751314957 0.3825302514 1.5427386863 -0.2084837695 0.0364647928 -2.2388774045 -0.3691866744 -0.0833471077 -0.1982166358 0.1410053526 0.0601621004 -0.0081991054 1.1212402121 0.0603339058 -0.1132809539 -0.0683850884 -0.0083222337 -0.0608920470 -0.0584468493 -0.1611532529 0.8958581873 -0.7293190742 0.0058680525 -0.0965785786 0.0213658711 0.0544178891 -0.1613600201 0.3406742862 -0.0956052968 0.0306975809 0.2753904422 0.0803164398 -1.6040425122 3.6793415651 -0.0707206191 1.0773733331 0.6737441016 -0.0794700635 -0.1497819444 0.6718105782 -0.0243693566 -0.1463641312 0.7809406515 0.0051663334 -0.0000035001 0.5358644658 0.0661231564 0.0439307489 delta von pred-step 0.628316281 step-norm of corrector 1.04388877 ! ERROR corr-step shorten to 1. dstep is 0.0007365838 0.0011907276 -0.0050762461 -0.0018924257 -0.0082661389 -0.0004438548 0.0009251315 0.0047029848 -0.0006032002 0.0044901419 -0.0007372711 0.0058823857 0.0031115210 0.0050345688 0.0020751701 0.0087367384 -0.1054161308 -0.0011239138 0.0157458286 0.1874538552 -0.0008435047 0.0019241884 0.1633536386 0.0011331309 0.0077093910 0.1992819847 0.0018090406 -0.0057902505 -0.0057748697 0.0025269795 0.0029792869 0.2061119511 -0.0015136238 0.0061471553 -0.0076414229 -0.0004410564 -0.0054070607 -0.0108160754 0.0003763439 -0.0043255871 -0.0065191133 0.0009891847 -0.0013811377 0.1436483128 0.0006180481 0.0006721365 0.0254302339 -0.0000065510 -0.0006245917 0.0007039645 -0.0003158465 -0.0008724512 -0.0188988451 -0.0000460387 0.0001750070 0.0015230405 0.0004131640 0.0012351045 dNewtonStep norm whould be: 7.24136914 +++++++++++++++++++++++++++++++++++++++ Step LA = 27 svd of hessian smallest SVD of hessian is 0.000512908327 Product of SVD of hessian is 4.17696773E-37 vector of singular values of hessian 1.1757716074 1.1296173645 0.8352747090 0.8244199355 0.7320047930 0.6593668666 0.6045452356 0.5688497077 0.5338623696 0.5355653124 0.5105702219 0.5048451704 0.4949214881 0.4669013919 0.4610322265 0.4303234566 0.4145930727 0.4090714855 0.4061009008 0.3986946348 0.3929365972 0.3929720475 0.3855931192 0.3774560874 0.3802986934 0.3800887952 0.3673139385 0.3606468142 0.3551681327 0.3523566508 0.3528716412 0.3238214308 0.3226938566 0.2999790604 0.2805222698 0.2718207445 0.2682064629 0.2631119349 0.2586085703 0.2398118098 0.2375173322 0.1892224569 0.2040234285 0.2090273801 0.2121320528 0.1817443734 0.1490414994 0.1372158984 0.1424102914 0.0986738069 0.0824124395 0.0689866937 0.0531439163 0.0314153942 0.0254119077 0.0101834146 0.0055759885 0.0005129083 0.0010620031 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00895983921 Product of SVD of ginv(i,i) is 9.31570774E-14 vector of singular values 2.6614249596 2.1649926508 1.6566657552 0.7934788369 0.3264228338 7.2971454119 5.4762675804 4.6642590112 4.1114002482 3.8535263137 3.6456611579 3.4588339219 3.2306492585 3.0667105688 2.9907335337 2.8764296036 2.7178546498 2.6017446576 2.4001242245 2.1575723637 1.9478643275 1.7242390030 1.5515168654 1.4309306999 1.1287719650 0.9740597382 0.9207805154 0.8730704924 0.7175475618 0.6700469074 0.6558780882 0.6055086814 0.5142205183 0.5030478571 0.4309850521 0.4213666380 0.4124916769 0.3971118143 0.3072680922 0.3013650431 0.2743600294 0.2628978835 0.2502825767 0.2413557276 0.2443352263 0.2049295933 0.1972133799 0.1734335626 0.1646563940 0.1373650259 0.0930601073 0.0852812119 0.0730228509 0.0554035023 0.0327381081 0.0198584192 0.0089598392 0.0114542340 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 27 ITall = 84+ 9 X is 1.0830307679 1.5074467150 108.1316450569 1.2302493345 121.0567012724 1.0805157376 109.6253867652 -53.2091666557 1.0802682587 113.3925771703 -175.8889494421 1.3554177107 115.3547683886 -113.9782780781 1.4651351549 128.7568448738 162.9646732216 1.5258641896 112.0400687194 110.4773523628 1.2319447606 119.1892108248 110.4059026519 1.0802102946 105.3042910677 -137.5873598498 0.9925750569 116.9079401540 -11.7695073034 1.5328725872 114.9136966771 -19.0780210083 1.0810096698 110.3679519259 -50.3524188364 1.0827575797 108.2372718832 -169.0140338609 1.0762176244 113.0122121225 69.9204109751 1.3464369079 117.7627747643 -70.8830079471 1.4551812080 122.2739440319 184.0581557082 1.0827358875 110.6215147972 119.6636482285 0.9934421623 119.0749842893 2.8559749671 1.0775489152 108.2810300526 0.5333626053 1.0821169970 111.2544917682 told is read 0.0001365069 -0.0004271343 -0.0017948818 0.0009370263 0.0014650531 -0.0001662140 0.0021262304 -0.0007482936 -0.0000847473 -0.0004451536 -0.0033388886 -0.0007511936 0.0014237119 0.0004861495 -0.0005033822 -0.0006529660 -0.0554820498 -0.0033170818 0.0236481062 -0.0065316808 -0.0007183674 0.0057727502 0.2177022675 -0.0006210979 0.0024610043 0.0108698218 -0.0001766475 -0.0028150061 -0.0158072356 0.0042009912 -0.0036091577 0.0144428680 0.0000034436 0.0039776848 0.0288993610 -0.0002915113 -0.0024647378 0.0266212681 0.0004111058 -0.0068502798 0.0347700943 0.0007719651 -0.0076432544 0.1975136946 -0.0000988849 -0.0027253409 0.0121234615 -0.0002661643 0.0012255806 -0.0020684329 0.0023375928 -0.0017474233 -0.0119104075 0.0002640272 -0.0008083261 -0.0011761326 0.0002311678 0.0009780626 Cartesian Rs * told = 0.0112308989 energy= -492.627595 gradient is 0.0001069000 -0.0000098000 -0.0000816000 0.0005418000 -0.0006174000 -0.0002679000 -0.0002550000 -0.0007098000 -0.0002245000 0.0001919000 -0.0016613000 -0.0012487000 -0.0064090000 0.0028446000 0.0001498000 0.0034585000 -0.0012165000 0.0012816000 0.0144990000 0.0096577000 -0.0000389000 0.0002560000 -0.0004729000 -0.0004305000 -0.0012394000 0.0000942000 -0.0000081000 -0.0000636000 -0.0039291000 -0.0002150000 -0.0035047000 0.0056534000 0.0000559000 0.0000640000 0.0016182000 -0.0003624000 -0.0000782000 0.0001793000 0.0000835000 -0.0004145000 0.0005235000 -0.0004817000 0.0113905000 -0.0054577000 0.0009493000 -0.0060200000 0.0031629000 0.0000711000 0.0003999000 -0.0012199000 0.0000837000 0.0007171000 -0.0008617000 0.0004132000 -0.0002126000 0.0003531000 -0.0002812000 0.0013016000 Diag of Hessian is 0.3771549000 0.3298235000 0.2558788000 0.8123628000 0.6342439000 0.3830087000 0.2576131000 0.2003467000 0.3806684000 0.2739608000 0.1923358000 0.5184384000 0.6962430000 0.1388105000 0.3761903000 0.5542619000 0.0598034000 0.3100650000 0.3682287000 0.3527135000 0.8127122000 0.6781206000 0.1389171000 0.3762166000 0.3453676000 0.2772570000 0.5363893000 0.3360959000 0.0468897000 0.3119776000 0.5274543000 0.3301324000 0.3806083000 0.2647148000 0.2059238000 0.3750320000 0.2735029000 0.2157885000 0.3939432000 0.2774000000 0.1985230000 0.5478525000 0.6569559000 0.1722616000 0.3872184000 0.4513588000 0.0533308000 0.3724285000 0.2978543000 0.2095690000 0.5345996000 0.3190273000 0.0470474000 0.3918950000 0.2970192000 0.2210282000 0.3738080000 0.2950178000 PES Cartesian grad norm 0.0255038166 projected Cart. grad norm 0.0239436726 ( point ) in bohr,radian 2.0466321195 2.8486622512 1.8872532318 2.3248349702 2.1128380188 2.0418793997 1.9133239428 -0.9286751504 2.0414117322 1.9790738189 -3.0698412856 2.5613689881 2.0133205163 -1.9892962282 2.7687049679 2.2472308775 2.8442701122 2.8834662440 1.9554680933 1.9281935476 2.3280388621 2.0802441617 1.9269465149 2.0413021959 1.8379065956 -2.4013524385 1.8756955506 2.0404284774 -0.2054166538 2.8967101998 2.0056223627 -0.3329742814 2.0428127965 1.9262841498 -0.8788154950 2.0461158685 1.8890967677 -2.9498513729 2.0337571406 1.9724351965 1.2203413859 2.5443977256 2.0553481559 -1.2371418724 2.7498947290 2.1340829128 3.2124208323 2.0460748761 1.9307096568 2.0885246565 1.8773341428 2.0782505326 0.0498461665 2.0362729163 1.8898604919 0.0093089336 2.0449053423 1.9417571890 ginv I,I is 2.0000000890 2.0000000592 0.8306919822 1.9999998961 0.7722930098 1.9999999823 0.8416475234 1.7784456656 1.9999999069 0.8629279963 1.0785911182 1.9999999323 0.6686887587 1.1047259871 2.0000001067 0.7423014976 0.8113910022 1.9999999929 0.5954571734 1.2054793189 1.9999999170 0.7548699708 1.0636476689 2.0000001585 0.8342763854 1.2204798915 1.9999999462 1.0617128068 2.0551209790 2.0000001467 0.6043032727 1.9847944615 1.9999999789 0.8352496713 1.4327766190 1.9999998821 0.8216713253 0.8462931692 1.9999999750 0.8546081436 1.3979404510 1.9999999152 0.6764591610 1.1968823989 1.9999999625 0.7260449829 0.6851924566 2.0000000397 0.8674096534 1.2330106996 1.9999998839 1.0798748914 2.2633528554 2.0000002511 0.8588661290 1.8988286456 1.7536235222 0.8706454836 gmat I,I is 0.5840127425 0.8643717189 1.8177659216 0.6204752120 1.8784146023 0.8393969136 2.7552473878 2.1128680215 0.8052777305 2.7278444473 1.7314819448 1.4693522995 17.3497420172 3.1194186404 2.2862323159 22.4812757284 16.4443805980 4.5539944223 68.5009641465 33.2538393618 0.9428035309 4.7696011871 3.5915530261 0.9487708484 3.7413487402 3.4103313676 0.9330837522 3.1995921929 2.5138870647 2.8444712843 28.2988163520 25.5122768484 0.9242313873 3.6558792994 3.1011331203 0.9071064415 3.5629617816 3.3068423393 0.8776292986 3.8571548725 3.1296805664 2.7321590795 43.7306728885 21.3751983637 3.1503007527 18.3523575881 19.2575884286 0.8574328028 3.6802474197 3.0684865382 0.9157947319 3.3388742117 2.4248566270 0.8408075207 3.7782234163 3.1871060734 1.1271122964 3.8366690691 ginv*gmat I,I is 1.0000000000 1.0000000000 0.9999999999 1.0000000001 1.0000000000 1.0000000001 0.9999999999 0.9999999999 1.0000000001 1.0000000002 1.0000000000 0.9999999999 0.9999999992 0.9999999997 0.9999999998 1.0000000001 0.9999999988 0.9999999995 0.9999999977 1.0000000026 1.0000000001 0.9999999999 0.9999999998 1.0000000002 0.9999999997 1.0000000002 0.9999999999 0.9999999998 0.9999999999 0.9999999998 1.0000000003 1.0000000011 1.0000000000 0.9999999999 0.9999999998 1.0000000001 1.0000000000 0.9999999999 1.0000000001 0.9999999996 1.0000000002 1.0000000000 1.0000000013 0.9999999991 1.0000000004 0.9999999989 1.0000000005 1.0000000002 1.0000000000 0.9999999996 1.0000000000 1.0000000001 0.9999999999 1.0000000001 1.0000000002 1.0000000004 1.0000000000 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000002 0.0000000001 0.0000000001 0.0000000001 -0.0000000003 -0.0000000002 -0.0000000003 -0.0000000016 0.0000000002 -0.0000000001 0.0000000009 0.9999999988 0.0000000007 0.0000000028 0.0000000016 -0.0000000001 0.0000000000 -0.0000000002 0.0000000000 -0.0000000003 -0.0000000001 -0.0000000001 -0.0000000002 0.0000000000 -0.0000000001 -0.0000000009 -0.0000000002 0.0000000000 -0.0000000001 0.0000000002 -0.0000000001 0.0000000001 0.0000000003 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 0.0000000031 -0.0000000014 0.0000000005 -0.0000000012 0.0000000005 0.0000000001 0.0000000002 -0.0000000002 0.0000000000 0.0000000003 -0.0000000001 0.0000000001 0.0000000000 0.0000000001 0.0000000000 0.0000000004 PES full grad-metric norm 0.00470980624 metric norm of rsel befor normalization 2.24139481 rgeq(I,I) is -0.1099595106 -0.1269559436 0.0218477636 -0.2642570859 -0.0936237683 -0.1241273966 0.1274533974 -0.0461509927 -0.1190203668 -0.0246497071 -0.0195249290 -0.1788774294 0.1921709054 -0.0147842388 -0.0825039533 -0.0490425366 -0.0227912277 -0.0897324894 0.0018546118 -0.0856282460 -0.1709040006 -0.0477194017 0.0001699125 -0.1242487547 0.0009250849 -0.0004183207 -0.1710854602 0.0122653374 0.0046358662 -0.0798698212 -0.0252513352 0.1011967184 -0.1110014501 0.0434347977 -0.0747669688 -0.1097547994 0.0093177302 -0.0794226958 -0.1149054587 -0.0522473644 -0.0049763673 -0.1039148672 0.0570893411 0.0032581255 -0.0943030754 0.0076294007 -0.0214606703 -0.1232674211 -0.0447416909 0.0073760684 -0.1674603932 -0.0014861906 0.0001805907 -0.1240654405 -0.0378887839 -0.1042862850 -0.1170335365 projected rgnorm 0.00401013318 tang is 0.0000949711 0.0015344226 -0.0000307296 -0.0025354970 -0.0091650130 0.0000592090 -0.0033660134 0.0044997319 -0.0002233024 0.0038507618 0.0063406465 0.0050455240 -0.0015636376 -0.0034471732 0.0036565939 0.0173909940 0.0049059864 0.0034229976 -0.0256091774 0.2373277904 -0.0007241256 0.0016487675 -0.0848205150 0.0017487346 0.0090728246 0.2274458139 0.0018693345 -0.0065847002 0.0594332745 -0.0028495341 0.0154579636 0.2399193875 -0.0028932038 0.0061050340 -0.0564470197 0.0005593499 -0.0059311951 -0.0586294006 0.0003627288 0.0049489296 -0.0577464868 0.0011260078 0.0011902556 -0.0717085490 -0.0000322128 0.0050484301 -0.0094571121 0.0000945231 -0.0005637948 0.0019178747 -0.0025195744 0.0008735958 -0.0090989705 -0.0002973251 0.0007462376 0.0010180986 0.0001847351 -0.0009433767 tang*gmat*told is -0.596342798 tcov is 0.0004271037 0.0050468476 0.0057148606 0.0047919516 0.0172856453 0.0260004777 0.0108567915 0.3391402756 -0.0501512829 0.1425212683 0.1471282727 0.4474918825 2.3536058243 -0.8349338696 0.0030538118 -2.1327276634 -0.7337160990 -0.1580330038 -1.7752250919 -2.1795830914 0.0504726905 0.1505830511 0.5878396882 0.1020812510 0.1855750587 -0.1437019518 0.0891383032 0.1909347898 0.6599565150 -0.1460652338 0.3335735459 -1.1389410572 0.0252897489 -0.2030084177 -0.0979598490 0.0493724759 -0.0125747844 0.2461086086 -0.1045471398 0.0085195627 0.0666146876 0.2131251597 -2.7869226429 2.3432729766 -0.1381341603 1.6233148317 0.2075046882 -0.0142722672 -0.1845827423 0.4982839651 0.0181002090 -0.1698314737 0.4112327733 -0.0817159762 0.0850833561 0.2607964672 0.0763629159 -0.1183193873 delta von pred-step 0.329140133 step-norm of corrector 1.00641387 ! ERROR corr-step shorten to 1. dstep is -0.0007731599 -0.0013980289 0.0052379963 0.0021134099 0.0093356077 0.0004646177 -0.0007031051 -0.0052218160 0.0006404194 -0.0049402202 0.0002255752 -0.0064049540 -0.0030389629 -0.0050028974 -0.0026191599 -0.0106911033 0.1090531088 0.0006674780 -0.0133305521 -0.2183178396 0.0009850227 -0.0026170097 -0.1542546109 -0.0013124807 -0.0087435322 -0.2290562844 -0.0020446212 0.0065533029 -0.0001656572 -0.0022353331 -0.0047033289 -0.2374781285 0.0018783340 -0.0070944065 0.0135813272 0.0003497000 0.0061722747 0.0170823522 -0.0004185691 0.0037891831 0.0123017405 -0.0012773340 0.0016457213 -0.1357422024 -0.0006558220 -0.0011527984 -0.0247702675 -0.0000191711 0.0006368690 -0.0008398560 0.0004761940 0.0007291909 0.0201839376 0.0000576368 -0.0002290602 -0.0016403423 -0.0004257190 -0.0012639730 dNewtonStep norm whould be: 4.3733676 +++++++++++++++++++++++++++++++++++++++ Step LA = 27 svd of hessian smallest SVD of hessian is 0.000444979022 Product of SVD of hessian is 3.08332417E-37 vector of singular values of hessian 1.1448996798 1.1385127365 0.8298344375 0.8216878924 0.7045576584 0.6831443986 0.6076676887 0.5736667413 0.5388315551 0.5348220388 0.5167452268 0.5019005002 0.4951930275 0.4718888734 0.4621302979 0.4288809326 0.4146970542 0.4066621940 0.4081373459 0.3986569178 0.3936006494 0.3929598468 0.3856051195 0.3779666153 0.3805007063 0.3802692328 0.3676764150 0.3604506906 0.3559021690 0.3531876809 0.3525873491 0.3288068776 0.3239135244 0.2958553394 0.2804585632 0.2727914416 0.2677152796 0.2623735424 0.2594848731 0.2392266368 0.2448612873 0.2140616099 0.2101763938 0.2039301834 0.1899430522 0.1815240611 0.1493837845 0.1373690143 0.1412225772 0.1004605663 0.0828584787 0.0721237002 0.0529890369 0.0316058615 0.0266431635 0.0081049630 0.0004449790 0.0049839587 0.0029565541 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00931224265 Product of SVD of ginv(i,i) is 1.01371282E-13 vector of singular values 2.6700538774 2.1647403953 1.6480685686 0.7970891916 0.3273488790 7.0319669196 5.4771244120 4.8532658456 4.0972807494 3.8399415876 3.6448340139 3.4591841839 3.2207019037 3.0901775114 2.9890688741 2.9006233794 2.6946032661 2.6127600214 2.3707111429 2.2019212438 1.9489510941 1.7328868464 1.5458240528 1.4187717087 1.1274042231 0.9790797734 0.9232813617 0.8815945526 0.7226923098 0.6748652836 0.6580926362 0.6107870730 0.5181006182 0.5027588445 0.4345464989 0.4251924351 0.4126905038 0.3978740435 0.3077111410 0.2979324954 0.2778875048 0.2613922874 0.2518008117 0.2459888863 0.2433577607 0.2035198947 0.1969089724 0.1739411024 0.1653446039 0.1335880578 0.0947793589 0.0845634197 0.0744501910 0.0526952407 0.0323173531 0.0204296183 0.0093122426 0.0112592757 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 27 ITall = 84+ 10 X is 1.0826216294 1.5067069102 108.4317601407 1.2313677025 121.5915921905 1.0807616026 109.5851018082 -53.5083546765 1.0806071540 113.1095234055 -175.8760249340 1.3520283560 115.1806486429 -114.2649229873 1.4637491555 128.1442897783 169.2129560990 1.5262174036 111.2762843461 97.9686615625 1.2324660120 119.0392672145 101.5677644779 1.0795157599 104.8033235748 -150.7113182192 0.9914930903 117.2834167498 -11.7789987607 1.5316897002 114.6442157843 -32.6845155004 1.0820036411 109.9614723768 -49.5742661065 1.0829426329 108.5909171707 -168.0352871741 1.0759961272 113.2293163247 70.6252487862 1.3457609721 117.8570676472 -78.6604632442 1.4548341621 122.2078935462 182.6389239216 1.0827257426 110.6580047006 119.6155280234 0.9936941533 119.1167638505 4.0124294045 1.0775794153 108.2679058708 0.4393779122 1.0818917163 111.1820714522 told is read -0.0000949711 -0.0015344226 0.0000307296 0.0025354970 0.0091650130 -0.0000592090 0.0033660134 -0.0044997319 0.0002233024 -0.0038507618 -0.0063406465 -0.0050455240 0.0015636376 0.0034471732 -0.0036565939 -0.0173909940 -0.0049059864 -0.0034229976 0.0256091774 -0.2373277904 0.0007241256 -0.0016487675 0.0848205150 -0.0017487346 -0.0090728246 -0.2274458139 -0.0018693345 0.0065847002 -0.0594332745 0.0028495341 -0.0154579636 -0.2399193875 0.0028932038 -0.0061050340 0.0564470197 -0.0005593499 0.0059311951 0.0586294006 -0.0003627288 -0.0049489296 0.0577464868 -0.0011260078 -0.0011902556 0.0717085490 0.0000322128 -0.0050484301 0.0094571121 -0.0000945231 0.0005637948 -0.0019178747 0.0025195744 -0.0008735958 0.0090989705 0.0002973251 -0.0007462376 -0.0010180986 -0.0001847351 0.0009433767 Cartesian Rs * told = -0.40671353 energy= -492.63046 gradient is -0.0000993000 -0.0000420000 0.0000298000 -0.0001022000 -0.0001212000 -0.0001237000 -0.0002582000 -0.0009905000 0.0000657000 -0.0002266000 -0.0015610000 -0.0023711000 -0.0095003000 0.0030771000 0.0002657000 0.0106020000 0.0014477000 0.0008432000 0.0123765000 0.0093868000 -0.0000427000 0.0002068000 -0.0008717000 -0.0005325000 -0.0013976000 0.0001844000 -0.0006964000 -0.0006228000 -0.0039050000 0.0000331000 -0.0009413000 0.0056721000 -0.0000043000 0.0004524000 0.0015754000 -0.0002848000 -0.0002631000 0.0002735000 -0.0000202000 -0.0001392000 0.0007291000 -0.0003955000 0.0105655000 -0.0068685000 0.0006826000 -0.0059337000 0.0029119000 0.0000943000 0.0003852000 -0.0013909000 0.0001155000 0.0009412000 -0.0011744000 0.0004131000 -0.0004749000 0.0001495000 -0.0004382000 0.0011840000 Diag of Hessian is 0.3781041000 0.3309843000 0.2550676000 0.8070889000 0.6287882000 0.3824984000 0.2575664000 0.2004100000 0.3799443000 0.2758496000 0.1935901000 0.5274364000 0.6981480000 0.1419132000 0.3784900000 0.5185928000 0.0662919000 0.3112837000 0.3622599000 0.3781546000 0.8097830000 0.6782843000 0.1405152000 0.3782085000 0.3447206000 0.2775547000 0.5407207000 0.3348290000 0.0430622000 0.3138001000 0.4946548000 0.3527406000 0.3779510000 0.2637389000 0.2071157000 0.3746584000 0.2725392000 0.2138491000 0.3946746000 0.2768600000 0.1991942000 0.5503401000 0.6687816000 0.1709986000 0.3880572000 0.4517380000 0.0536732000 0.3723887000 0.2975975000 0.2094971000 0.5340192000 0.3222483000 0.0492190000 0.3917618000 0.2973279000 0.2213083000 0.3743997000 0.2944984000 PES Cartesian grad norm 0.0270319856 projected Cart. grad norm 0.0255951484 ( point ) in bohr,radian 2.0458589596 2.8472642223 1.8924912282 2.3269483800 2.1221736265 2.0423440173 1.9126208377 -0.9338969664 2.0420521517 1.9741335988 -3.0696157104 2.5549640342 2.0102815534 -1.9942991257 2.7660858078 2.2365397743 2.9533232210 2.8841337219 1.9421375412 1.7098757080 2.3290238847 2.0776271521 1.7726919040 2.0399897152 1.8291630634 -2.6304087229 1.8736509294 2.0469817803 -0.2055823110 2.8944748667 2.0009190338 -0.5704524099 2.0446911306 1.9191897433 -0.8652341678 2.0464655684 1.8952690424 -2.9327690207 2.0333385714 1.9762243796 1.2326431264 2.5431203917 2.0569938772 -1.3728840748 2.7492389071 2.1329301143 3.1876505647 2.0460557051 1.9313465257 2.0876848005 1.8778103369 2.0789797235 0.0700301041 2.0363305531 1.8896314317 0.0076685912 2.0444796233 1.9404932160 ginv I,I is 1.9999999738 2.0000000510 0.8330954276 1.9999999277 0.7742055318 2.0000000630 0.8414739415 1.7943259185 2.0000000007 0.8613318978 1.0824039414 2.0000000407 0.6700576714 1.1070856404 1.9999999688 0.7425669086 0.7831586667 1.9999999655 0.5928014154 1.2895819484 2.0000002418 0.7536708537 1.1104194391 1.9999998493 0.8325444020 1.1397812008 1.9999999595 1.0676002541 2.0722208766 1.9999998884 0.6042798876 1.8883724652 2.0000000952 0.8324700027 1.4195898043 1.9999998073 0.8239171564 0.8487672051 1.9999999340 0.8564896091 1.3948931713 2.0000000298 0.6770895737 1.1390701698 1.9999999255 0.7263158755 0.6840068436 2.0000000078 0.8677876845 1.2330589376 1.9999999289 1.0802149245 2.2687757874 2.0000002269 0.8589108722 1.8964181939 1.8258742713 0.8714117877 gmat I,I is 0.5847236866 0.8653195104 1.8112855398 0.6218568720 1.8694681797 0.8434496109 2.7656871800 2.0884874993 0.8032711488 2.7266215909 1.7237011973 1.4423419133 17.2704561534 3.1123473122 2.2941135485 22.0451519486 16.3870017226 4.5685257895 67.9460518778 32.8267412424 0.9425057971 4.7715488897 3.6160478073 0.9483331081 3.7357593851 3.4195204159 0.9336702179 3.1723403493 2.4923423124 2.8341945443 28.6749566910 25.3803173026 0.9238631018 3.6528261725 3.1296106434 0.9076217450 3.5707631469 3.2890702796 0.8773365496 3.8573296615 3.1207127856 2.7251265307 42.3318249447 21.5030358622 3.1580555747 17.7212475537 19.4898279938 0.8633057524 3.6659180234 3.0465340969 0.9164389294 3.3363244597 2.4249641466 0.8380199967 3.7771953111 3.1853417501 1.0447330801 3.8471825192 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 0.9999999999 0.9999999999 1.0000000000 1.0000000002 1.0000000000 1.0000000001 1.0000000002 0.9999999999 0.9999999999 0.9999999996 1.0000000003 1.0000000000 1.0000000006 1.0000000006 1.0000000001 0.9999999998 0.9999999998 0.9999999999 1.0000000000 1.0000000000 0.9999999999 1.0000000002 0.9999999999 0.9999999999 1.0000000000 0.9999999998 0.9999999997 1.0000000007 1.0000000009 1.0000000000 0.9999999997 0.9999999998 1.0000000001 1.0000000001 1.0000000003 1.0000000000 1.0000000006 1.0000000001 1.0000000002 1.0000000017 1.0000000013 1.0000000000 0.9999999999 0.9999999996 1.0000000000 1.0000000002 1.0000000001 1.0000000000 1.0000000003 0.9999999999 0.9999999999 1.0000000004 0.9999999998 1.0000000000 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000001 -0.0000000002 0.0000000002 0.0000000000 -0.0000000006 -0.0000000001 0.0000000002 0.0000000009 1.0000000006 -0.0000000004 -0.0000000009 -0.0000000007 -0.0000000001 0.0000000000 0.0000000002 -0.0000000001 -0.0000000003 0.0000000000 0.0000000000 0.0000000000 0.0000000002 0.0000000000 0.0000000020 0.0000000004 -0.0000000001 0.0000000002 -0.0000000001 0.0000000000 -0.0000000001 0.0000000000 -0.0000000001 0.0000000002 0.0000000005 -0.0000000001 -0.0000000005 0.0000000000 -0.0000000002 -0.0000000001 -0.0000000007 0.0000000000 0.0000000001 0.0000000000 0.0000000001 0.0000000000 -0.0000000002 0.0000000000 -0.0000000002 -0.0000000001 0.0000000001 -0.0000000003 PES full grad-metric norm 0.00483223332 metric norm of rsel befor normalization 2.2314115 rgeq(I,I) is -0.1121584649 -0.1273241529 0.0208665154 -0.2663763807 -0.0889768455 -0.1239286361 0.1297616083 -0.0465655197 -0.1189988292 -0.0255662662 -0.0193369512 -0.1806813449 0.1880994755 -0.0108369460 -0.0864762921 -0.0308199750 -0.0222412771 -0.0907610144 0.0014460685 -0.0883274013 -0.1703885015 -0.0546078004 -0.0047003893 -0.1226191989 -0.0001649162 -0.0017655924 -0.1723613822 0.0039971953 -0.0010670276 -0.0811250390 -0.0247924515 0.0943776052 -0.1100801488 0.0434266530 -0.0755128239 -0.1095350898 0.0097857624 -0.0778607585 -0.1148909982 -0.0538362228 -0.0046919944 -0.1048932672 0.0595492811 0.0026840948 -0.0945952645 0.0028434358 -0.0213331062 -0.1234365640 -0.0446197600 0.0094394249 -0.1672825619 0.0031228445 0.0029227475 -0.1238796352 -0.0383808477 -0.1017938691 -0.1253512606 projected rgnorm 0.00402599585 tang is -0.0001060835 0.0006155965 0.0016151475 -0.0012559238 -0.0016172148 0.0001534244 -0.0020074913 0.0007896314 0.0000648264 0.0005890927 0.0031973398 0.0012308502 -0.0018050399 -0.0001562867 0.0005184729 0.0017792249 0.0510096416 0.0033100146 -0.0238158558 0.0213351922 0.0006067631 -0.0054079345 -0.2150298687 0.0006844414 -0.0022868647 0.0036717844 0.0002666041 0.0021775472 0.0153938652 -0.0042076895 0.0045462128 0.0004615323 -0.0001383450 -0.0034336132 -0.0282013482 0.0002921367 0.0018702412 -0.0260033802 -0.0004604654 0.0071202441 -0.0338374190 -0.0005558724 0.0076200479 -0.1949726393 0.0001729915 0.0027742166 -0.0115554758 0.0002630261 -0.0011785684 0.0018313232 -0.0024893323 0.0019513707 0.0117304713 -0.0002576222 0.0006240762 0.0010720035 -0.0002496161 -0.0008598098 tang*gmat*told is -0.62155691 tcov is -0.0004587906 -0.0002017330 -0.0019849901 0.0010109623 0.0020435425 0.0343229086 -0.0448431920 0.2383084146 -0.1022642966 0.1625860876 -0.0580631677 0.3989234834 1.6461258607 -0.2560790893 0.0282021231 -2.3249551342 -0.3644676051 -0.1077650172 -0.4512072209 0.0089463213 0.0608558948 -0.0043243456 1.1140723234 0.0661639092 -0.0933558979 -0.0696057045 -0.0049541756 -0.0437033517 -0.0091654623 -0.1551515615 0.9109137565 -0.7885395690 0.0069287034 -0.0973949434 0.0005848979 0.0583963925 -0.1539068002 0.3310984007 -0.0986189539 0.0325237861 0.2638970182 0.0839406622 -1.7641919601 3.7270923230 -0.0858120725 1.1500924318 0.5929680601 -0.0819414065 -0.1526846858 0.6827825842 -0.0213230050 -0.1581175682 0.7743919816 -0.0009662207 0.0027778141 0.5200625700 0.0712454891 0.0214673388 delta von pred-step 0.72386467 step-norm of corrector 1.23038611 ! ERROR corr-step shorten to 1. dstep is 0.0007472173 0.0010426417 -0.0051693349 -0.0014926134 -0.0072231824 -0.0004903896 0.0015481957 0.0041175536 -0.0005802564 0.0039195007 -0.0015365645 0.0050924339 0.0029746811 0.0060072704 0.0018161406 0.0076956028 -0.1088738444 -0.0012849065 0.0173629429 0.1746790841 -0.0008646875 0.0025999845 0.1655008477 0.0009548523 0.0070510744 0.1869590079 0.0016736026 -0.0050988743 -0.0103392566 0.0027342233 0.0018099209 0.1931800409 -0.0013415692 0.0059437286 -0.0025870389 -0.0004336979 -0.0050083682 -0.0056968013 0.0003305939 -0.0045378372 -0.0009969147 0.0011558168 -0.0021115945 0.1455010389 0.0006578304 0.0001391973 0.0254308967 0.0000022659 -0.0004522568 0.0003965669 0.0000755351 -0.0007651901 -0.0190097662 0.0000114757 0.0000381765 0.0013776318 0.0003743629 0.0014761396 dNewtonStep norm whould be: 7.99389587 +++++++++++++++++++++++++++++++++++++++ Step LA = 27 svd of hessian smallest SVD of hessian is 0.00049506478 Product of SVD of hessian is 3.47046873E-37 vector of singular values of hessian 1.1689138897 1.1291046934 0.8330577222 0.8236560433 0.7297296087 0.6590616443 0.6055525258 0.5693167916 0.5351325537 0.5343966727 0.5121286497 0.5039796838 0.4949841872 0.4674773869 0.4611021772 0.4301986099 0.4146856868 0.4087923772 0.4061803355 0.3987458153 0.3929894665 0.3929220203 0.3857147642 0.3778015896 0.3803779459 0.3801340026 0.3674610761 0.3606618966 0.3552909579 0.3524070173 0.3527960981 0.3231338031 0.3251007307 0.2990052167 0.2806454279 0.2721355981 0.2685195270 0.2628732818 0.2588300066 0.2396561375 0.2372266403 0.1895944379 0.2042808268 0.2091089911 0.2127569119 0.1817599849 0.1493975230 0.1371393271 0.1424083307 0.0989758129 0.0824203508 0.0695880827 0.0533412283 0.0319092255 0.0257251665 0.0097515034 0.0047744288 0.0004950648 0.0018804305 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00893701591 Product of SVD of ginv(i,i) is 9.11520414E-14 vector of singular values 2.6629640081 2.1648549728 1.6551467519 0.7939573341 0.3265608467 7.2325472611 5.4923698232 4.6891480233 4.1127816430 3.8452965222 3.6435121829 3.4590186748 3.2311032516 3.0667152263 2.9913124185 2.8783983468 2.7134905434 2.5988740911 2.3965325451 2.1649691576 1.9481015604 1.7239656259 1.5530344509 1.4267542513 1.1278991288 0.9715163176 0.9206991975 0.8730829322 0.7192953424 0.6697369452 0.6557727870 0.6036195013 0.5141056133 0.5034371679 0.4304593020 0.4104965670 0.3968799091 0.4205752041 0.3075898158 0.3008842928 0.2752119811 0.2626348284 0.2504696056 0.2418633032 0.2444466316 0.2048530645 0.1972381888 0.1736612784 0.1653281067 0.1371384314 0.0930423424 0.0849860658 0.0726873521 0.0550648202 0.0327052955 0.0198769752 0.0089370159 0.0114975738 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 27 ITall = 84+ 11 X is 1.0830170397 1.5072586523 108.1355790679 1.2305778457 121.1777343232 1.0805020997 109.6738068888 -53.2724362320 1.0803000956 113.3340942535 -175.9640635942 1.3547231552 115.3510853136 -113.9207317469 1.4647102155 128.5852153396 162.9749443172 1.5255374606 112.2711076925 107.9770358523 1.2320084392 119.1882353524 111.0502645595 1.0800210458 105.2073203770 -139.9993561239 0.9923787224 116.9912727720 -12.3713945284 1.5331365885 114.7479166139 -21.6161144691 1.0812937135 110.3020229389 -49.7224925151 1.0827131299 108.3039588134 -168.3616898440 1.0761710699 112.9693174074 70.5681297822 1.3463726038 117.7360821969 -70.3238677982 1.4551822709 122.2158689650 184.0960069733 1.0827269417 110.6320922950 119.6382496318 0.9937341247 119.0729216866 2.9232500320 1.0775854880 108.2700932208 0.5183104025 1.0820898206 111.2666480199 told is read 0.0001060835 -0.0006155965 -0.0016151475 0.0012559238 0.0016172148 -0.0001534244 0.0020074913 -0.0007896314 -0.0000648264 -0.0005890927 -0.0031973398 -0.0012308502 0.0018050399 0.0001562867 -0.0005184729 -0.0017792249 -0.0510096416 -0.0033100146 0.0238158558 -0.0213351922 -0.0006067631 0.0054079345 0.2150298687 -0.0006844414 0.0022868647 -0.0036717844 -0.0002666041 -0.0021775472 -0.0153938652 0.0042076895 -0.0045462128 -0.0004615323 0.0001383450 0.0034336132 0.0282013482 -0.0002921367 -0.0018702412 0.0260033802 0.0004604654 -0.0071202441 0.0338374190 0.0005558724 -0.0076200479 0.1949726393 -0.0001729915 -0.0027742166 0.0115554758 -0.0002630261 0.0011785684 -0.0018313232 0.0024893323 -0.0019513707 -0.0117304713 0.0002576222 -0.0006240762 -0.0010720035 0.0002496161 0.0008598098 Cancel Loop: ERROR , no Convergence at LA 27 LA= 27 ITall= 95 NFUN= 0 STOP corrector Predictor energy before predictor -492.62821 in a.u. absolute in kcal to global Min: 5.61948358 guess point of predictor ch2 1.0828414731 cc3 1.5062248504 cch3 108.3399201186 oc4 1.2325200327 occ4 120.9555093244 hc5 1.0806901065 hcc5 109.4164590570 dih5 -53.1042435069 hc6 1.0804021204 hcc6 113.3496438046 dih6 -175.5164749250 nc7 1.3526266335 ncc7 115.8436942257 dih7 -114.5791544790 cn8 1.4659266148 cnc8 127.9775485431 dih8 167.0047824181 cc9 1.5265419982 ccn9 112.6583931228 dih9 98.4987916638 oc10 1.2325556584 occ10 119.0125381105 dih10 113.4059385874 hc11 1.0797318616 hcn11 105.2408157069 dih11 -149.1594504082 hn12 0.9921459527 hnc12 117.2352953524 dih12 -9.6524748889 cc13 1.5334035390 ccn13 114.2062647693 dih13 -30.8479681683 hc14 1.0818612323 hcc14 110.0768893526 dih14 -52.1327788167 hc15 1.0828248444 hcc15 108.6534973123 dih15 -170.7700236304 hc16 1.0769518755 hcc16 112.6169814683 dih16 68.2416223559 nc17 1.3448705514 ncc17 117.6749362057 dih17 -68.1760902132 cn18 1.4542277284 cnc18 122.4045135411 dih18 183.1525873189 hc19 1.0827403900 hcn19 110.6080845622 dih19 119.9605060090 hn20 0.9947383242 hnc20 118.8847748688 dih20 2.5876208924 hc21 1.0774670831 hcn21 108.4836865428 dih21 0.6535511894 hc22 1.0824046704 hcn22 111.0828599555 Node 28 ITall 95 30 28 0.000100000012 95 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 28 svd of hessian smallest SVD of hessian is 0.000329892785 Product of SVD of hessian is 2.49021241E-37 vector of singular values of hessian 1.1730974492 1.1170787669 0.8259375165 0.8189490501 0.7248522501 0.6521992740 0.6077851554 0.5684437842 0.5366232464 0.5318336105 0.5135404837 0.5016794043 0.4955866010 0.4709821463 0.4630631019 0.4283143046 0.4143441133 0.4066380537 0.4069127582 0.3998398329 0.3931267475 0.3929917023 0.3855872833 0.3780231509 0.3805068202 0.3801520969 0.3682739430 0.3607316103 0.3554845317 0.3529577985 0.3522198962 0.3299599332 0.3217471443 0.2959743151 0.2795274393 0.2747252368 0.2685445937 0.2636126949 0.2585811721 0.2398449898 0.2414479250 0.2148517172 0.2108912495 0.2051496215 0.1931656251 0.1817813402 0.1506210741 0.1375004860 0.1423729634 0.1003469697 0.0824957720 0.0699947359 0.0539234519 0.0333864092 0.0263071759 0.0089418585 0.0048367428 0.0003298928 0.0012559284 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00855795128 Product of SVD of ginv(i,i) is 9.14995717E-14 vector of singular values 2.6614384302 2.1656098328 1.6561699635 0.7936604297 0.3263840242 6.9955007621 5.5658574971 4.7759217198 4.1079527474 3.8385422780 3.6383422616 3.4587579384 3.2293449930 3.0691789135 2.9970356708 2.8936239919 2.7029771252 2.5888030859 2.3693887712 2.1870781553 1.9526691017 1.7298496534 1.5491880247 1.4076168990 1.1300955186 0.9703739682 0.9190096317 0.8727492340 0.7276286715 0.6713036880 0.6556716800 0.6057058501 0.5155110116 0.5038659240 0.4319716988 0.4216606335 0.4109109779 0.3966030250 0.3059412939 0.2970966334 0.2785991424 0.2614038122 0.2516556412 0.2455299117 0.2439228109 0.2051155531 0.1969065453 0.1735349233 0.1666347649 0.1376972925 0.0926310569 0.0847046402 0.0735487857 0.0534592332 0.0328787343 0.0202703474 0.0085579513 0.0117608932 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 28 ITall = 95+ 0 X is 1.0828414731 1.5062248504 108.3399201186 1.2325200327 120.9555093244 1.0806901065 109.4164590570 -53.1042435069 1.0804021204 113.3496438046 -175.5164749250 1.3526266335 115.8436942257 -114.5791544790 1.4659266148 127.9775485431 167.0047824181 1.5265419982 112.6583931228 98.4987916638 1.2325556584 119.0125381105 113.4059385874 1.0797318616 105.2408157069 -149.1594504082 0.9921459527 117.2352953524 -9.6524748889 1.5334035390 114.2062647693 -30.8479681683 1.0818612323 110.0768893526 -52.1327788167 1.0828248444 108.6534973123 -170.7700236304 1.0769518755 112.6169814683 68.2416223559 1.3448705514 117.6749362057 -68.1760902132 1.4542277284 122.4045135411 183.1525873189 1.0827403900 110.6080845622 119.9605060090 0.9947383242 118.8847748688 2.5876208924 1.0774670831 108.4836865428 0.6535511894 1.0824046704 111.0828599555 IFLAG is 0 told is read 0.0001060835 -0.0006155965 -0.0016151475 0.0012559238 0.0016172148 -0.0001534244 0.0020074913 -0.0007896314 -0.0000648264 -0.0005890927 -0.0031973398 -0.0012308502 0.0018050399 0.0001562867 -0.0005184729 -0.0017792249 -0.0510096416 -0.0033100146 0.0238158558 -0.0213351922 -0.0006067631 0.0054079345 0.2150298687 -0.0006844414 0.0022868647 -0.0036717844 -0.0002666041 -0.0021775472 -0.0153938652 0.0042076895 -0.0045462128 -0.0004615323 0.0001383450 0.0034336132 0.0282013482 -0.0002921367 -0.0018702412 0.0260033802 0.0004604654 -0.0071202441 0.0338374190 0.0005558724 -0.0076200479 0.1949726393 -0.0001729915 -0.0027742166 0.0115554758 -0.0002630261 0.0011785684 -0.0018313232 0.0024893323 -0.0019513707 -0.0117304713 0.0002576222 -0.0006240762 -0.0010720035 0.0002496161 0.0008598098 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.0143087656 energy= -492.631503 gradient is 0.0000581000 -0.0000706000 -0.0000728000 0.0005986000 -0.0017468000 -0.0001709000 -0.0001526000 -0.0004540000 -0.0001529000 0.0000070000 -0.0011342000 -0.0008598000 -0.0057611000 0.0048753000 0.0011234000 0.0054784000 0.0018919000 0.0022878000 0.0157021000 0.0111226000 0.0003075000 -0.0010056000 -0.0001919000 -0.0002060000 -0.0005869000 0.0002394000 0.0000376000 -0.0001309000 -0.0023994000 -0.0003431000 -0.0048519000 0.0064529000 -0.0002272000 0.0002492000 0.0010053000 -0.0003346000 0.0003315000 -0.0006548000 0.0008608000 -0.0009437000 0.0004993000 -0.0010986000 0.0123810000 -0.0057020000 0.0005882000 -0.0050081000 0.0022802000 0.0000426000 0.0002996000 -0.0007456000 0.0001512000 0.0006711000 -0.0010747000 0.0003533000 0.0001180000 0.0002898000 -0.0001775000 0.0008509000 Diag of Hessian is 0.3776231000 0.3313856000 0.2557864000 0.8010905000 0.6401239000 0.3826556000 0.2581853000 0.2009269000 0.3804260000 0.2737360000 0.1923767000 0.5246340000 0.6928810000 0.1446321000 0.3749343000 0.5498874000 0.0642953000 0.3090640000 0.3709391000 0.3496076000 0.8090592000 0.6753666000 0.1406828000 0.3782286000 0.3434241000 0.2744143000 0.5383552000 0.3347732000 0.0443929000 0.3116043000 0.5125915000 0.3329894000 0.3780732000 0.2627541000 0.2060142000 0.3751738000 0.2708944000 0.2140948000 0.3929806000 0.2791164000 0.2043926000 0.5532232000 0.6511770000 0.1825911000 0.3890474000 0.4459695000 0.0532865000 0.3723697000 0.2977348000 0.2097680000 0.5293160000 0.3259288000 0.0534194000 0.3920320000 0.2959458000 0.2200705000 0.3730658000 0.2958705000 PES Cartesian grad norm 0.0277534193 projected Cart. grad norm 0.0258278634 ( point ) in bohr,radian 2.0462744041 2.8463532610 1.8908883174 2.3291259691 2.1110718861 2.0422089092 1.9096774664 -0.9268438960 2.0416646942 1.9783244904 -3.0633403789 2.5560946151 2.0218538819 -1.9997834998 2.7702006107 2.2336295907 2.9147833198 2.8847471170 1.9662598900 1.7191282238 2.3291932919 2.0771606412 1.9793070197 2.0403980883 1.8367987416 -2.6033235201 1.8748846609 2.0461419034 -0.1684674678 2.8977135536 1.9932753466 -0.5383986121 2.0444220169 1.9212041496 -0.9098886386 2.0462429804 1.8963612719 -2.9804991761 2.0351446744 1.9655371203 1.1910409970 2.5414377400 2.0538150839 -1.1898972454 2.7480929132 2.1363617806 3.1966156823 2.0460833846 1.9304752549 2.0937058022 1.8797835345 2.0749307520 0.0451625044 2.0361182760 1.8933975149 0.0114066201 2.0454489664 1.9387616488 ginv I,I is 1.9999998191 1.9999999791 0.8325497108 1.9999999430 0.7707132284 2.0000001448 0.8407852183 1.7679912459 2.0000001075 0.8630663025 1.0751720044 1.9999999304 0.6728013182 1.1129851906 1.9999999967 0.7405359757 0.7832466789 1.9999999771 0.5973673717 1.2935644238 1.9999999203 0.7533523385 1.0454688791 1.9999998047 0.8340330055 1.1417165372 1.9999999465 1.0660574760 2.0964879120 1.9999999220 0.6009656604 1.8714384917 1.9999999924 0.8325878130 1.3983693161 2.0000001043 0.8237282877 0.8432932438 2.0000000177 0.8514912152 1.3818031754 2.0000000932 0.6766868537 1.2234169098 2.0000001531 0.7279413640 0.6860401863 1.9999999971 0.8677560629 1.2347267457 1.9999999110 1.0778728485 2.2487045617 1.9999999814 0.8605679788 1.9132313092 1.7577646378 0.8695225296 gmat I,I is 0.5844522030 0.8641806536 1.8129539982 0.6204117570 1.8831646668 0.8451459589 2.7668731564 2.0971312954 0.8020823615 2.7264113718 1.7260336217 1.4334164749 17.2624528501 3.1192650851 2.2851110093 21.9271592920 16.2600192828 4.5912816293 69.5004601391 33.3311269469 0.9427183948 4.7678629131 3.6069268150 0.9481850581 3.7306253024 3.4025872628 0.9350785611 3.1758727404 2.4923045575 2.8291268133 28.7416314396 25.8374847240 0.9243620107 3.6395717715 3.1339530642 0.9088183223 3.5754476142 3.2838332155 0.8778431401 3.8740245488 3.1576909375 2.7226764139 45.4266063118 21.2522380665 3.1608997350 18.4817290653 18.8728785703 0.8545494815 3.6786987047 3.0725123358 0.9172298919 3.3516001704 2.4491985081 0.8433810051 3.7690822656 3.1690831208 1.1212840615 3.8530005287 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.9999999999 1.0000000000 0.9999999999 1.0000000003 1.0000000001 1.0000000000 0.9999999998 0.9999999997 1.0000000007 0.9999999997 1.0000000000 0.9999999995 0.9999999995 1.0000000003 0.9999999967 1.0000000008 0.9999999999 0.9999999999 1.0000000000 1.0000000000 0.9999999999 0.9999999998 0.9999999999 1.0000000000 0.9999999998 1.0000000001 0.9999999985 0.9999999993 1.0000000001 1.0000000000 0.9999999998 1.0000000000 1.0000000000 0.9999999998 1.0000000000 0.9999999997 1.0000000002 0.9999999998 0.9999999991 0.9999999983 1.0000000001 1.0000000006 0.9999999999 1.0000000000 1.0000000002 1.0000000000 1.0000000001 1.0000000000 1.0000000001 1.0000000001 0.9999999999 1.0000000005 1.0000000000 0.9999999997 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000002 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 -0.0000000001 -0.0000000005 0.0000000001 0.0000000002 0.0000000003 0.9999999995 -0.0000000002 0.0000000020 -0.0000000008 0.0000000000 -0.0000000003 0.0000000000 0.0000000000 0.0000000001 -0.0000000003 0.0000000000 -0.0000000002 0.0000000001 -0.0000000001 0.0000000001 0.0000000014 -0.0000000001 0.0000000001 0.0000000001 0.0000000000 -0.0000000001 -0.0000000001 0.0000000001 -0.0000000001 0.0000000002 -0.0000000002 -0.0000000006 -0.0000000009 -0.0000000001 0.0000000001 0.0000000007 0.0000000001 -0.0000000002 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 -0.0000000001 0.0000000000 PES full grad-metric norm 0.00617352467 metric norm of rsel befor normalization 2.26467867 rgeq(I,I) is -0.1113855464 -0.1276242132 0.0216553245 -0.2637504815 -0.0938219554 -0.1243997084 0.1274278868 -0.0465984662 -0.1187717045 -0.0238758635 -0.0188247807 -0.1815384114 0.1880195284 -0.0105970326 -0.0853600786 -0.0428279609 -0.0224049687 -0.0900058596 0.0016290051 -0.0830592372 -0.1703024029 -0.0458930300 0.0017111060 -0.1233560227 0.0005288354 -0.0012703616 -0.1713389807 0.0088905430 0.0029332491 -0.0804541742 -0.0260688563 0.0925090949 -0.1101002365 0.0440158785 -0.0753191328 -0.1095467038 0.0082919141 -0.0788691129 -0.1140333294 -0.0523745961 -0.0049544376 -0.1058093433 0.0584024900 0.0030173859 -0.0946783788 0.0054358433 -0.0218664678 -0.1232376045 -0.0444831597 0.0079014460 -0.1661151291 -0.0001821190 0.0007302375 -0.1241728960 -0.0382729958 -0.1042738047 -0.1161923432 rgrad is 0.0002095442 0.0003216387 0.0017501863 -0.0014800655 -0.0012436794 0.0012659017 0.0017467409 0.0006163048 -0.0004679991 0.0006425377 -0.0014612123 0.0008969319 -0.0002898687 0.0009892432 0.0009221689 0.0003695064 0.0004873966 -0.0002552344 -0.0000926706 0.0005635419 -0.0008955476 0.0008100130 -0.0004783331 0.0007941079 0.0003500936 0.0011248337 0.0005686545 0.0029667715 0.0001329760 -0.0007499028 0.0006380325 -0.0007015337 0.0005226043 -0.0008588974 0.0004845515 -0.0001838231 -0.0011337768 0.0008674314 0.0000364707 -0.0000898580 -0.0013467601 0.0007823917 0.0011238473 -0.0009796927 0.0005813559 -0.0000780085 0.0002460059 0.0001935875 0.0000729590 0.0015997025 -0.0003908413 -0.0005826320 -0.0003540260 0.0000343783 -0.0001432187 0.0004184080 0.0001327727 projected rgnorm 0.00665993466 tang is 0.0001123609 0.0023655283 -0.0005907330 -0.0039607140 -0.0044898043 0.0000008225 -0.0011479241 0.0020026135 -0.0001563361 0.0024329858 0.0022396724 0.0060712785 -0.0060184058 0.0011048988 0.0009053446 0.0189262279 -0.0086108012 0.0021550180 -0.0177370359 0.2137124356 -0.0009348513 0.0016454766 -0.0968244565 0.0013885566 0.0027020840 0.2017821897 0.0012797804 -0.0069502345 0.0217783317 -0.0020470328 0.0152768867 0.2066979734 -0.0018461976 0.0048854075 -0.0014150508 0.0002978678 -0.0066140469 -0.0012233465 -0.0008529369 0.0079298727 -0.0036877120 0.0022404511 0.0030481874 -0.0855424066 0.0008441172 0.0027989098 -0.0049242237 -0.0000254434 -0.0000290245 -0.0008297707 -0.0030517370 0.0024682892 -0.0039001321 -0.0001965835 -0.0012378412 -0.0003433904 -0.0001121880 0.0001541276 tang*gmat*told is -0.613562945 tcov is 0.0001638362 0.0021794299 0.0031914890 0.0036800704 0.0089612615 0.0810348023 -0.0903284013 0.2005011161 -0.0500943188 0.1668500079 0.2413751144 0.4576367782 2.4255271168 -0.8308243935 -0.0393057019 -2.3494378991 -0.0073363700 -0.3447344231 -3.1555339022 -1.9565124111 0.0473616645 0.0984453957 0.5856696935 0.1117315501 0.1858296599 -0.0911417104 0.0607656429 0.1904383646 0.6252103971 -0.0534869132 0.7800830226 -1.4332889225 0.0305538235 -0.1224754886 -0.3139165677 0.0792659720 -0.0086836596 0.0879729194 -0.1137823527 0.0559490139 -0.0428639285 0.1556641869 -3.3280212131 2.6768523603 -0.2317849474 1.7734322234 -0.2496792561 -0.0463117082 -0.1865725600 0.5488875073 0.0261046105 -0.2233615202 0.4033928153 -0.0919920632 0.0607801705 0.1917687609 0.1029546719 -0.2320891619 delta von pred-step 0.144558306 step-norm of corrector 0.387448628 dstep is 0.0000785161 0.0000371447 -0.0020118611 -0.0008507524 0.0080522248 -0.0002744490 0.0050916702 -0.0040690744 0.0000354858 -0.0026041501 -0.0082776465 0.0002826126 -0.0035252701 0.0080122947 -0.0036210186 -0.0084109168 -0.0501681341 -0.0033317008 0.0100558003 -0.0339267254 -0.0000315989 -0.0005570943 0.0467147764 -0.0005435499 -0.0023323820 -0.0279806862 -0.0008421245 0.0005292172 -0.0595159274 0.0012893756 -0.0040236641 -0.0312661315 0.0006166506 -0.0010789268 0.0379017110 -0.0005793832 0.0002054341 0.0376632593 -0.0005647206 -0.0014980025 0.0370738769 0.0007040558 0.0004515995 0.0358893751 0.0012532238 -0.0055028418 0.0245742435 -0.0000199393 0.0008347998 -0.0051494284 0.0001333423 0.0008706631 0.0238927551 0.0004836094 -0.0029263402 -0.0025816757 -0.0007027482 0.0027708625 dNewtonStep norm whould be: 23.0511689 +++++++++++++++++++++++++++++++++++++++ Step LA = 28 svd of hessian smallest SVD of hessian is 0.000486826293 Product of SVD of hessian is 4.69785191E-37 vector of singular values of hessian 1.1569030543 1.1223592496 0.8255361974 0.8182160766 0.7228197830 0.6508590630 0.6101747933 0.5678012580 0.5385037380 0.5323426438 0.5170034454 0.5019502398 0.4952347217 0.4697791624 0.4623824956 0.4282279206 0.4149237197 0.4065498659 0.4069946683 0.3998242539 0.3931280594 0.3927509081 0.3861143882 0.3807743110 0.3789302346 0.3801336082 0.3682711518 0.3608072563 0.3561580337 0.3529918923 0.3520995160 0.3326691714 0.3242844143 0.2940199017 0.2806596611 0.2756417840 0.2699468266 0.2626904657 0.2592659831 0.2437712835 0.2392464892 0.1941997611 0.2056330986 0.2107115169 0.2164915631 0.1817735107 0.1510632891 0.1369568457 0.1428192680 0.1014564362 0.0715167541 0.0825510364 0.0548575280 0.0344463409 0.0266224912 0.0085241229 0.0056424527 0.0004868263 0.0016169198 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.0084928032 Product of SVD of ginv(i,i) is 8.47841551E-14 vector of singular values 2.6665023102 2.1648146294 1.6515145130 0.7952221347 0.3269010970 6.8925270359 5.5999538890 4.7738875072 4.1180817384 3.8243637641 3.6362797882 3.4596972837 3.2328886692 3.0657776111 2.9983399577 2.8876633381 2.6995203452 2.5824178168 2.3742137671 2.1928155129 1.9510653014 1.7259486046 1.5555103929 1.4088544250 1.1247215646 0.9658052961 0.9195575421 0.8713016323 0.7287310245 0.6699005363 0.6555786196 0.5986650791 0.5144638048 0.5045501457 0.4306373191 0.4187974225 0.4061417507 0.3954124687 0.3076611385 0.2983638880 0.2791857008 0.2611275600 0.2514585750 0.2448652774 0.2438155805 0.2044466032 0.1972077117 0.1745018693 0.1675598331 0.1372426028 0.0926162182 0.0842808463 0.0714774909 0.0534719355 0.0327328185 0.0203593839 0.0084928032 0.0118490504 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 28 ITall = 95+ 1 X is 1.0828830220 1.5062445065 108.2246489682 1.2320698341 121.4168678237 1.0805448744 109.7081902697 -53.3373842984 1.0804208986 113.2004369950 -175.9907491321 1.3527761856 115.6417111299 -114.1200838081 1.4640104548 127.4956385062 164.1303600654 1.5247789385 113.2345480389 96.5549334885 1.2325389370 118.9806189575 116.0824981148 1.0794442275 105.1071800593 -150.7626256360 0.9917003197 117.2656172662 -13.0624863438 1.5340858470 113.9757257976 -32.6393855478 1.0821875496 110.0150714017 -49.9611707419 1.0825182481 108.6652678179 -168.6120778272 1.0766530383 112.5311522457 70.3657990303 1.3452431216 117.7008109535 -66.1197804878 1.4548909057 122.0892239317 184.5605877575 1.0827298386 110.6559150690 119.6654654973 0.9948088859 118.9346601891 3.9565749215 1.0777229981 108.3160196003 0.5056320650 1.0820327922 111.2416186815 told is read -0.0001123609 -0.0023655283 0.0005907330 0.0039607140 0.0044898043 -0.0000008225 0.0011479241 -0.0020026135 0.0001563361 -0.0024329858 -0.0022396724 -0.0060712785 0.0060184058 -0.0011048988 -0.0009053446 -0.0189262279 0.0086108012 -0.0021550180 0.0177370359 -0.2137124356 0.0009348513 -0.0016454766 0.0968244565 -0.0013885566 -0.0027020840 -0.2017821897 -0.0012797804 0.0069502345 -0.0217783317 0.0020470328 -0.0152768867 -0.2066979734 0.0018461976 -0.0048854075 0.0014150508 -0.0002978678 0.0066140469 0.0012233465 0.0008529369 -0.0079298727 0.0036877120 -0.0022404511 -0.0030481874 0.0855424066 -0.0008441172 -0.0027989098 0.0049242237 0.0000254434 0.0000290245 0.0008297707 0.0030517370 -0.0024682892 0.0039001321 0.0001965835 0.0012378412 0.0003433904 0.0001121880 -0.0001541276 Cartesian Rs * told = -0.358949345 energy= -492.631826 gradient is -0.0000119000 0.0000893000 0.0000223000 -0.0001346000 -0.0001752000 -0.0002542000 -0.0002082000 -0.0007204000 -0.0000721000 0.0000886000 -0.0017229000 -0.0015706000 -0.0076970000 0.0037139000 -0.0000077000 0.0047008000 0.0002812000 0.0015389000 0.0161951000 0.0109605000 -0.0000570000 -0.0004710000 -0.0003843000 -0.0003707000 -0.0010944000 0.0002977000 -0.0002843000 -0.0010705000 -0.0039703000 -0.0003521000 -0.0042386000 0.0067422000 -0.0001387000 0.0001168000 0.0016660000 -0.0004065000 0.0000410000 -0.0001232000 0.0004156000 -0.0007627000 0.0003309000 -0.0008189000 0.0135451000 -0.0051526000 0.0010165000 -0.0068543000 0.0029454000 0.0000570000 0.0005666000 -0.0013309000 -0.0002537000 0.0007482000 -0.0000958000 0.0005053000 -0.0002854000 0.0002662000 -0.0004032000 0.0012813000 Diag of Hessian is 0.3775369000 0.3311216000 0.2553909000 0.8037559000 0.6338854000 0.3829760000 0.2576548000 0.2000144000 0.3804178000 0.2744261000 0.1930398000 0.5246816000 0.6941559000 0.1460581000 0.3785024000 0.5381266000 0.0691735000 0.3119554000 0.3736921000 0.3481130000 0.8092562000 0.6775108000 0.1406807000 0.3789530000 0.3440958000 0.2733979000 0.5399722000 0.3328489000 0.0426115000 0.3112647000 0.5066347000 0.3337440000 0.3772453000 0.2627493000 0.2066893000 0.3760179000 0.2700356000 0.2136126000 0.3935909000 0.2778421000 0.2044927000 0.5526593000 0.6542813000 0.1884458000 0.3878818000 0.4521437000 0.0540514000 0.3724046000 0.2972699000 0.2093843000 0.5286598000 0.3260545000 0.0553567000 0.3913766000 0.2975923000 0.2213876000 0.3739171000 0.2946802000 PES Cartesian grad norm 0.0290626349 projected Cart. grad norm 0.0271867753 ( point ) in bohr,radian 2.0463529201 2.8463904057 1.8888764563 2.3282752168 2.1191241110 2.0419344603 1.9147691366 -0.9309129704 2.0417001799 1.9757203403 -3.0716180254 2.5563772277 2.0183286119 -1.9917712051 2.7665795921 2.2252186739 2.8646151856 2.8814154160 1.9763156903 1.6852014984 2.3291616931 2.0766035469 2.0260217960 2.0398545385 1.8344663595 -2.6313042063 1.8740425363 2.0466711207 -0.2279833952 2.8990029292 1.9892516825 -0.5696647436 2.0450386674 1.9201252228 -0.8719869276 2.0456635972 1.8965667060 -2.9428359167 2.0345799538 1.9640391178 1.2281148739 2.5421417958 2.0542666834 -1.1540078702 2.7493461370 2.1308589388 3.2211899258 2.0460634454 1.9313100548 2.0885563739 1.8799168768 2.0758014150 0.0690552595 2.0366018854 1.8904711747 0.0088249443 2.0447462182 1.9415325112 ginv I,I is 1.9999998537 1.9999999465 0.8318451255 1.9999999214 0.7731098372 2.0000001714 0.8425725688 1.7919732087 2.0000000245 0.8622157390 1.0801696184 1.9999999448 0.6718396644 1.1111379582 2.0000000867 0.7394781262 0.7829118818 2.0000000599 0.6011672675 1.3030720118 2.0000000272 0.7539420952 1.0342601882 2.0000000495 0.8343205308 1.1230968591 2.0000002054 1.0667622380 2.0848460541 1.9999999567 0.6006087265 1.8314747256 1.9999999241 0.8316591421 1.4017278035 1.9999998129 0.8238352203 0.8456271710 2.0000001230 0.8510566674 1.3633733561 2.0000001500 0.6772919658 1.2497711284 1.9999999921 0.7260841661 0.6839466430 1.9999999707 0.8677459547 1.2306060196 1.9999998875 1.0778695104 2.2520714977 1.9999999414 0.8590273073 1.8930945873 1.7068725575 0.8692773538 gmat I,I is 0.5842915356 0.8647339681 1.8148938212 0.6214526303 1.8736287604 0.8458614348 2.7724764613 2.0790140142 0.8025110629 2.7300672303 1.7118139319 1.4492891078 17.5998698627 3.1354551929 2.2926160943 21.7791576421 16.2664431788 4.5705793461 68.5236274609 33.5694884094 0.9425803947 4.7683431926 3.6038611668 0.9483553043 3.7276464552 3.4021025614 0.9357594822 3.1659763161 2.4859261750 2.8327967063 29.1929492556 25.9960467607 0.9239306017 3.6558600472 3.1499776321 0.9112000202 3.5587802254 3.2859007499 0.8790533518 3.8789716950 3.1597936952 2.7271225158 45.7790804499 21.1614218048 3.1569652159 18.8455181578 18.7504376096 0.8522057819 3.6871708562 3.0767800982 0.9172914625 3.3539536925 2.4475990234 0.8448887732 3.7742860653 3.1775205321 1.1889557121 3.8544951477 ginv*gmat I,I is 0.9999999999 1.0000000000 0.9999999999 1.0000000000 1.0000000001 0.9999999998 1.0000000001 1.0000000001 1.0000000000 1.0000000002 1.0000000001 1.0000000001 0.9999999990 0.9999999998 1.0000000002 0.9999999982 1.0000000009 0.9999999991 0.9999999961 1.0000000015 1.0000000000 1.0000000003 1.0000000001 1.0000000001 1.0000000000 0.9999999999 1.0000000000 1.0000000001 0.9999999999 0.9999999997 0.9999999981 1.0000000026 1.0000000001 1.0000000002 1.0000000000 1.0000000000 1.0000000000 0.9999999998 1.0000000000 0.9999999999 1.0000000005 0.9999999999 0.9999999970 0.9999999993 0.9999999998 0.9999999979 1.0000000014 1.0000000001 0.9999999999 1.0000000001 1.0000000000 1.0000000002 1.0000000001 1.0000000000 1.0000000003 1.0000000001 0.9999999999 1.0000000003 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 0.0000000000 0.0000000000 0.0000000003 0.0000000000 0.0000000002 -0.0000000003 0.0000000000 -0.0000000002 1.0000000009 -0.0000000003 -0.0000000037 -0.0000000018 0.0000000001 0.0000000001 0.0000000002 0.0000000000 0.0000000000 0.0000000004 0.0000000001 -0.0000000001 0.0000000001 0.0000000000 0.0000000003 -0.0000000002 0.0000000000 0.0000000001 0.0000000001 0.0000000000 0.0000000000 0.0000000003 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 -0.0000000029 0.0000000000 -0.0000000002 0.0000000014 -0.0000000016 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 -0.0000000003 -0.0000000004 -0.0000000002 0.0000000001 -0.0000000004 0.0000000001 -0.0000000005 PES full grad-metric norm 0.00446450374 metric norm of rsel befor normalization 2.31754888 rgeq(I,I) is -0.1105925613 -0.1275253452 0.0216703851 -0.2668905675 -0.0919384514 -0.1240656109 0.1290217662 -0.0461066631 -0.1191238003 -0.0253594948 -0.0194577592 -0.1804612811 0.1916451661 -0.0148450697 -0.0864811306 -0.0467541361 -0.0212496953 -0.0906496923 0.0013827299 -0.0804346944 -0.1706737656 -0.0435327723 0.0032128550 -0.1235331087 0.0005876520 -0.0010574717 -0.1714941141 0.0093413969 0.0022537091 -0.0800130489 -0.0273454771 0.0899842186 -0.1096842459 0.0427513822 -0.0754829385 -0.1098319878 0.0097756768 -0.0785499268 -0.1142417655 -0.0522164782 -0.0050326040 -0.1052095703 0.0576196790 0.0047027692 -0.0942372727 0.0077960939 -0.0214765507 -0.1233144365 -0.0445560383 0.0077670330 -0.1656729961 -0.0013850925 0.0008021050 -0.1238419263 -0.0376889867 -0.1059828986 -0.1127194902 projected rgnorm 0.00071399672 tang is 0.0003502707 0.0026263588 -0.0020118240 -0.0043627229 -0.0030809480 -0.0001565887 0.0008928582 0.0011721348 -0.0002884653 0.0019452708 -0.0006570117 0.0064201351 -0.0058137192 0.0059317482 0.0001428558 0.0162553919 -0.0414905219 0.0007327868 -0.0105774730 0.2140078208 -0.0010650452 0.0016275870 -0.0652093907 0.0012842005 0.0014704332 0.2048115657 0.0013155568 -0.0062094255 -0.0033546006 -0.0011121993 0.0137742444 0.2076608865 -0.0015924749 0.0053048591 0.0105357461 0.0001061219 -0.0069066321 0.0107809848 -0.0009963102 0.0064327188 0.0089961044 0.0024887143 0.0030627759 -0.0595152101 0.0012646567 0.0013626932 0.0043616940 -0.0000170177 0.0002136024 -0.0021080254 -0.0029694197 0.0028956732 0.0014892751 -0.0000371620 -0.0020549715 -0.0008165940 -0.0002495687 0.0011397390 tang*gmat*told is -0.992210102 tcov is 0.0003870413 0.0020561726 0.0046142420 0.0034987320 0.0072357179 0.1234505658 -0.1905648167 0.0682353031 -0.0426331228 0.1952140574 0.3216164340 0.4537534811 2.4948635767 -0.8576592558 -0.0231920134 -2.0159270046 0.5685682186 -0.4326304131 -4.2054048021 -2.1715729155 0.0407412849 0.1053936893 0.4214958371 0.1170815104 0.2322714756 -0.0634509407 0.0514859988 0.2306979875 0.6511579657 0.0254559376 1.0296469532 -1.5345515244 0.0259756398 -0.0662815761 -0.4008758736 0.1038987156 0.0059104088 0.0243652398 -0.1135602497 0.1015784887 -0.0592931129 0.1570394765 -3.7143253958 2.3611111721 -0.2868093063 1.9299519289 -0.6730747470 -0.0425859240 -0.1802173865 0.4918158500 0.0403609478 -0.2532873029 0.2464296318 -0.1169050689 0.0707040718 0.0589575512 0.1250700497 -0.3425558810 delta von pred-step 0.0210792191 step-norm of corrector 0.0967470653 dstep is -0.0000299802 -0.0002622675 0.0006853986 0.0002839471 0.0013470352 -0.0000230109 0.0006453730 -0.0006327634 0.0000847364 -0.0013881139 0.0006562168 -0.0002504643 -0.0013553408 0.0001892309 -0.0001091121 -0.0004810398 0.0096102687 0.0003015783 -0.0026508803 -0.0104514408 0.0000337575 0.0001030569 -0.0172168126 -0.0000684370 -0.0000935284 -0.0116769608 -0.0000643857 0.0002343330 0.0058169520 -0.0002788550 -0.0005124239 -0.0115982253 0.0000687897 -0.0005106618 -0.0013912608 0.0000233028 0.0007856583 -0.0013479091 0.0000163204 0.0004300239 -0.0017608943 0.0000057687 -0.0001892783 -0.0147455154 -0.0001233723 0.0001368153 -0.0039869805 -0.0000380395 0.0001995533 0.0002077238 0.0000785786 -0.0000468090 0.0020259751 0.0000037926 0.0000874583 -0.0001113467 -0.0000378695 -0.0002213600 dNewtonStep norm whould be: 17.5362478 +++++++++++++++++++++++++++++++++++++++ Step LA = 28 svd of hessian smallest SVD of hessian is 0.000464890607 Product of SVD of hessian is 4.57535998E-37 vector of singular values of hessian 1.1584686756 1.1226578781 0.8253746494 0.8177261543 0.7222421592 0.6530257969 0.6103703791 0.5690519673 0.5386567165 0.5321953127 0.5174212976 0.5017599618 0.4952562980 0.4702600101 0.4624216701 0.4281956887 0.4149179105 0.4066863419 0.4069908035 0.3998043997 0.3932120877 0.3927592429 0.3860939076 0.3808331046 0.3789467655 0.3801815392 0.3683503621 0.3607961011 0.3562755709 0.3530838107 0.3521351085 0.3332436902 0.3245406773 0.2940377202 0.2805957303 0.2757141464 0.2698762923 0.2626692625 0.2594456777 0.2446690208 0.2393866892 0.1944939718 0.2056818901 0.2110976087 0.2166061699 0.1817149095 0.1510592335 0.1371004214 0.1427145779 0.1017555149 0.0718845518 0.0825909222 0.0547938640 0.0344124426 0.0266882227 0.0084480965 0.0056393147 0.0004648906 0.0019651997 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00852536692 Product of SVD of ginv(i,i) is 8.58160073E-14 vector of singular values 2.6677147773 2.1647807141 1.6502999244 0.7957208657 0.3270309482 6.8788435441 5.5940266023 4.7849003673 4.1165624487 3.8240552944 3.6371130396 3.4598906549 3.2313697613 3.0676162459 2.9983062627 2.8894772059 2.6982080313 2.5841039376 2.3721711987 2.1957183220 1.9509934728 1.7266726173 1.5553144498 1.4080745373 1.1253310566 0.9663376860 0.9195676553 0.8723473023 0.7286292307 0.6704535225 0.6557931551 0.5996574873 0.5148897750 0.5043549201 0.4306797291 0.4193623344 0.4070842493 0.3955840309 0.3074365566 0.2981478716 0.2792626366 0.2610778676 0.2516186682 0.2449334971 0.2440239468 0.2043576424 0.1972469518 0.1744525774 0.1674719156 0.1368731609 0.0928176231 0.0842439167 0.0717060832 0.0532804570 0.0327063762 0.0204235185 0.0085253669 0.0118185528 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 28 ITall = 95+ 2 X is 1.0828671572 1.5061057206 108.2639194135 1.2322200924 121.4940472546 1.0805326975 109.7451674208 -53.3736389703 1.0804657392 113.1209039245 -175.9531506792 1.3526436456 115.5640558248 -114.1092416734 1.4639527152 127.4680769554 164.6809879027 1.5249385268 113.0826637844 95.9561100399 1.2325568007 118.9865236857 115.0960474181 1.0794080122 105.1018212792 -151.4316662064 0.9916662483 117.2790435600 -12.7291995446 1.5339382833 113.9463660683 -33.3039149048 1.0822239515 109.9858126336 -50.0408841124 1.0825305794 108.7102827246 -168.6893073281 1.0766616747 112.5557908027 70.2649072178 1.3452461743 117.6899661056 -66.9646362874 1.4548256199 122.0970628728 184.3321506026 1.0827097090 110.6673486317 119.6773671931 0.9948504679 118.9319782313 4.0726547428 1.0777250051 108.3210305895 0.4992523679 1.0820127525 111.2289356890 told is read -0.0003502707 -0.0026263588 0.0020118240 0.0043627229 0.0030809480 0.0001565887 -0.0008928582 -0.0011721348 0.0002884653 -0.0019452708 0.0006570117 -0.0064201351 0.0058137192 -0.0059317482 -0.0001428558 -0.0162553919 0.0414905219 -0.0007327868 0.0105774730 -0.2140078208 0.0010650452 -0.0016275870 0.0652093907 -0.0012842005 -0.0014704332 -0.2048115657 -0.0013155568 0.0062094255 0.0033546006 0.0011121993 -0.0137742444 -0.2076608865 0.0015924749 -0.0053048591 -0.0105357461 -0.0001061219 0.0069066321 -0.0107809848 0.0009963102 -0.0064327188 -0.0089961044 -0.0024887143 -0.0030627759 0.0595152101 -0.0012646567 -0.0013626932 -0.0043616940 0.0000170177 -0.0002136024 0.0021080254 0.0029694197 -0.0028956732 -0.0014892751 0.0000371620 0.0020549715 0.0008165940 0.0002495687 -0.0011397390 Cartesian Rs * told = -0.361448275 energy= -492.632006 gradient is -0.0000054000 -0.0000092000 0.0000027000 -0.0000063000 0.0000443000 -0.0002720000 -0.0000505000 -0.0007603000 -0.0000291000 -0.0001770000 -0.0015711000 -0.0015943000 -0.0081583000 0.0039046000 -0.0001152000 0.0049520000 0.0004704000 0.0015231000 0.0157122000 0.0107847000 -0.0000390000 -0.0005573000 -0.0004417000 -0.0003667000 -0.0010959000 0.0003140000 -0.0002768000 -0.0011417000 -0.0037744000 -0.0003313000 -0.0044342000 0.0067700000 -0.0001362000 0.0001296000 0.0016706000 -0.0004182000 0.0001001000 -0.0001318000 0.0004435000 -0.0007496000 0.0003161000 -0.0007780000 0.0133047000 -0.0053591000 0.0009846000 -0.0067683000 0.0028732000 0.0000444000 0.0005914000 -0.0012948000 -0.0002200000 0.0007470000 -0.0001569000 0.0005047000 -0.0002952000 0.0002316000 -0.0004266000 0.0012662000 Diag of Hessian is 0.3775794000 0.3314207000 0.2553303000 0.8028210000 0.6338979000 0.3830085000 0.2574664000 0.1999398000 0.3803041000 0.2749722000 0.1932893000 0.5251041000 0.6963283000 0.1464646000 0.3787845000 0.5381676000 0.0696430000 0.3119562000 0.3729094000 0.3519722000 0.8091633000 0.6775604000 0.1404901000 0.3790610000 0.3439238000 0.2734200000 0.5401264000 0.3330324000 0.0425203000 0.3114132000 0.5055769000 0.3359853000 0.3771494000 0.2628262000 0.2068072000 0.3759709000 0.2699351000 0.2133775000 0.3935853000 0.2779092000 0.2044680000 0.5526623000 0.6554588000 0.1887020000 0.3880077000 0.4518932000 0.0539567000 0.3724392000 0.2972238000 0.2093536000 0.5285146000 0.3263531000 0.0555503000 0.3913682000 0.2975729000 0.2213620000 0.3739632000 0.2946680000 PES Cartesian grad norm 0.0288277063 projected Cart. grad norm 0.0269628736 ( point ) in bohr,radian 2.0463229400 2.8461281383 1.8895618549 2.3285591639 2.1204711462 2.0419114493 1.9154145096 -0.9315457338 2.0417849164 1.9743322263 -3.0709618086 2.5561267633 2.0169732711 -1.9915819742 2.7664704800 2.2247376341 2.8742254543 2.8817169943 1.9736648100 1.6747500576 2.3291954506 2.0767066038 2.0088049835 2.0397861015 1.8343728312 -2.6429811671 1.8739781507 2.0469054537 -0.2221664432 2.8987240741 1.9887392586 -0.5812629689 2.0451074570 1.9196145609 -0.8733781884 2.0456869000 1.8973523643 -2.9441838258 2.0345962743 1.9644691417 1.2263539796 2.5421475646 2.0540774051 -1.1687533856 2.7492227647 2.1309957541 3.2172029453 2.0460254059 1.9315096081 2.0887640976 1.8799954554 2.0757546060 0.0710812346 2.0366056781 1.8905586329 0.0087135976 2.0447083487 1.9413111513 ginv I,I is 1.9999999091 2.0000000866 0.8321396100 2.0000000404 0.7734075835 2.0000000526 0.8428499207 1.7955641189 1.9999998658 0.8617889819 1.0805198994 1.9999998696 0.6716317062 1.1107008480 2.0000001579 0.7394743951 0.7808296541 1.9999998924 0.6005196692 1.3056488012 2.0000000320 0.7538905998 1.0392976736 1.9999999039 0.8343480454 1.1198324402 2.0000001968 1.0669737516 2.0835954525 1.9999999792 0.6005720671 1.8259963568 2.0000000526 0.8315181098 1.3999980884 1.9999998776 0.8241302444 0.8457311557 2.0000000228 0.8512407585 1.3640687325 1.9999999272 0.6771808509 1.2411610178 1.9999998915 0.7261462896 0.6837907505 1.9999999108 0.8678618085 1.2308510614 1.9999999123 1.0777948154 2.2512155662 1.9999999017 0.8590836426 1.8936366054 1.7167079531 0.8697640360 gmat I,I is 0.5843896466 0.8648599098 1.8140924715 0.6216509278 1.8722874039 0.8458565760 2.7727455624 2.0771292448 0.8026399348 2.7298477974 1.7129064776 1.4496491054 17.5960558804 3.1338658819 2.2919578748 21.8026007829 16.2688338049 4.5729911310 68.4629525998 33.5407576966 0.9426068819 4.7677459938 3.6042511747 0.9483248869 3.7273838172 3.4020969185 0.9357707393 3.1652165139 2.4850186263 2.8317639400 29.1740550146 25.9831614940 0.9238844382 3.6547975652 3.1509136956 0.9110722292 3.5596921007 3.2833920822 0.8789559220 3.8784303377 3.1587381863 2.7246091920 45.5964533667 21.1919595413 3.1579145919 18.7456514739 18.7828631345 0.8528486723 3.6845986923 3.0738541131 0.9173589342 3.3538160201 2.4476498141 0.8443886519 3.7739043810 3.1769511867 1.1751753452 3.8493760018 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000001 1.0000000000 1.0000000000 1.0000000002 1.0000000000 0.9999999999 1.0000000002 1.0000000000 1.0000000004 1.0000000002 0.9999999998 1.0000000002 0.9999999992 1.0000000003 0.9999999960 1.0000000005 1.0000000001 1.0000000000 0.9999999999 1.0000000000 0.9999999998 0.9999999998 1.0000000000 0.9999999997 1.0000000001 0.9999999999 1.0000000007 0.9999999998 1.0000000000 0.9999999998 1.0000000000 1.0000000000 0.9999999998 0.9999999999 1.0000000000 1.0000000002 0.9999999998 1.0000000000 1.0000000013 0.9999999994 1.0000000002 1.0000000003 1.0000000021 1.0000000000 0.9999999997 0.9999999999 0.9999999999 0.9999999997 1.0000000003 1.0000000000 1.0000000002 0.9999999999 1.0000000000 1.0000000001 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000002 -0.0000000001 0.0000000003 -0.0000000001 0.0000000001 0.0000000007 0.0000000001 -0.0000000002 -0.0000000011 0.9999999992 0.0000000001 0.0000000009 -0.0000000005 0.0000000000 0.0000000001 0.0000000000 0.0000000001 -0.0000000001 -0.0000000001 0.0000000000 0.0000000001 0.0000000001 -0.0000000002 -0.0000000012 0.0000000006 0.0000000000 -0.0000000001 0.0000000002 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000001 -0.0000000004 0.0000000001 0.0000000000 0.0000000004 0.0000000006 0.0000000000 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 0.0000000001 0.0000000000 0.0000000001 0.0000000001 -0.0000000001 0.0000000000 PES full grad-metric norm 0.00441142628 metric norm of rsel befor normalization 2.31266163 rgeq(I,I) is -0.1108638731 -0.1276418818 0.0215545302 -0.2666027772 -0.0917749981 -0.1241059540 0.1294385730 -0.0462624100 -0.1190689202 -0.0253758297 -0.0194883977 -0.1804873153 0.1919090719 -0.0143324436 -0.0867166563 -0.0455321136 -0.0212143518 -0.0907094508 0.0013349496 -0.0810412398 -0.1705689479 -0.0444775468 0.0026469521 -0.1234138420 0.0005118513 -0.0011200948 -0.1715433939 0.0089489117 0.0020970045 -0.0801280971 -0.0271905620 0.0899433607 -0.1096635650 0.0428188533 -0.0754902746 -0.1098141456 0.0097060659 -0.0784182390 -0.1142310605 -0.0522535733 -0.0050338006 -0.1052676018 0.0579226013 0.0046430915 -0.0942855224 0.0070849013 -0.0214477818 -0.1233578453 -0.0445319796 0.0080584959 -0.1656147384 -0.0007472530 0.0011606476 -0.1238331292 -0.0377758447 -0.1056161037 -0.1139452544 projected rgnorm 9.69882973E-05 tang is 0.0003358512 0.0025927145 -0.0020881250 -0.0042495534 -0.0025974538 -0.0001692096 0.0011175452 0.0010339665 -0.0002386944 0.0017837151 -0.0010339265 0.0061205165 -0.0059469314 0.0066088838 0.0000135065 0.0155103631 -0.0403402908 0.0007887774 -0.0108906897 0.2059272108 -0.0010007041 0.0014314600 -0.0767629287 0.0012240181 0.0009037792 0.1960909434 0.0012216433 -0.0057164581 -0.0061728519 -0.0012580594 0.0131576385 0.1982473036 -0.0014969159 0.0048510891 0.0121250928 0.0001051134 -0.0064974347 0.0125105096 -0.0010309282 0.0067650080 0.0103972006 0.0024544933 0.0033102208 -0.0702147574 0.0012900847 0.0012064312 0.0047097756 0.0000081552 0.0001086980 -0.0021120382 -0.0029470845 0.0030026624 0.0023388101 -0.0000319716 -0.0020549584 -0.0007393641 -0.0002842879 0.0012600847 tang*gmat*told is -0.997141458 tcov is 0.0003894865 0.0018071941 0.0044298520 0.0032579717 0.0063554762 0.1272407795 -0.1978879592 0.0600095520 -0.0459497147 0.1979645390 0.3188191214 0.4605402729 2.4947617750 -0.8407249142 -0.0252156412 -2.0934961633 0.6181363644 -0.4361070009 -4.2363845624 -2.0497881956 0.0415217446 0.0930028684 0.4727267052 0.1166946270 0.2176578804 -0.0605572953 0.0451922766 0.2183721263 0.6230365120 0.0275256174 1.0978001818 -1.5717566068 0.0266902022 -0.0619647221 -0.4051016649 0.1074096218 -0.0042371943 0.0363277855 -0.1169699228 0.1104375600 -0.0475191648 0.1521207041 -3.6979414388 2.5489300723 -0.2869036622 1.9283102830 -0.7038457117 -0.0518616162 -0.1735330348 0.5197492685 0.0380674933 -0.2549130974 0.2829185989 -0.1125091834 0.0647819493 0.0719091682 0.1286112951 -0.3417030566 Convergence (no ERROR) - go to next Pred, LA= 28 Energy at pes(x*) = -4.92632006E+02 ch2 1.08286716 cc3 1.50610572 cch3 108.263919 oc4 1.23222009 occ4 121.494047 hc5 1.0805327 hcc5 109.745167 dih5 -53.373639 hc6 1.08046574 hcc6 113.120904 dih6 -175.953151 nc7 1.35264365 ncc7 115.564056 dih7 -114.109242 cn8 1.46395272 cnc8 127.468077 dih8 164.680988 cc9 1.52493853 ccn9 113.082664 dih9 95.95611 oc10 1.2325568 occ10 118.986524 dih10 115.096047 hc11 1.07940801 hcn11 105.101821 dih11 -151.431666 hn12 0.991666248 hnc12 117.279044 dih12 -12.7291995 cc13 1.53393828 ccn13 113.946366 dih13 -33.3039149 hc14 1.08222395 hcc14 109.985813 dih14 -50.0408841 hc15 1.08253058 hcc15 108.710283 dih15 -168.689307 hc16 1.07666167 hcc16 112.555791 dih16 70.2649072 nc17 1.34524617 ncc17 117.689966 dih17 -66.9646363 cn18 1.45482562 cnc18 122.097063 dih18 184.332151 hc19 1.08270971 hcn19 110.667349 dih19 119.677367 hn20 0.994850468 hnc20 118.931978 dih20 4.07265474 hc21 1.07772501 hcn21 108.321031 dih21 0.499252368 hc22 1.08201275 hcn22 111.228936 new step of NewtonTrajectory: Predictor energy before predictor -492.632006 in a.u. absolute in kcal to global Min: 3.23754524 guess point of predictor ch2 1.0826787486 cc3 1.5051314837 cch3 108.5062608168 oc4 1.2343122495 occ4 121.0025532907 hc5 1.0807994087 hcc5 109.3234654071 dih5 -53.0707485135 hc6 1.0805359546 hcc6 113.2508234156 dih6 -175.2872241330 nc7 1.3505386178 ncc7 116.1964839374 dih7 -115.0026208084 cn8 1.4661560643 cnc8 127.1151459527 dih8 169.8727232614 cc9 1.5267448000 ccn9 113.2578138838 dih9 87.7492066633 oc10 1.2331034487 occ10 118.8238336562 dih10 116.6066670307 hc11 1.0792807527 hcn11 105.2048138230 dih11 -159.4556525916 hn12 0.9916733308 hnc12 117.5011920366 dih12 -8.4719175773 cc13 1.5339378617 ccn13 113.5346635741 dih13 -41.3077952358 hc14 1.0826101108 hcc14 109.8062174068 dih14 -53.4971177662 hc15 1.0827894263 hcc15 109.0314285173 dih15 -172.1379992657 hc16 1.0775875807 hcc16 112.2340501964 dih16 66.9267573605 nc17 1.3435563105 ncc17 117.6213051645 dih17 -65.4225856653 cn18 1.4535721316 cnc18 122.4394327830 dih18 182.7989493063 hc19 1.0827384978 hcn19 110.6137088642 dih19 120.1411929782 hn20 0.9957985956 hnc20 118.7202297323 dih20 2.9945086780 hc21 1.0774776392 hcn21 108.6159518881 dih21 0.7116425656 hc22 1.0825235612 hcn22 110.9721097579 Node 29 ITall 98 30 29 0.000100000012 98 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 29 svd of hessian smallest SVD of hessian is 0.000284370828 Product of SVD of hessian is 5.88068959E-37 vector of singular values of hessian 1.1679606325 1.1129311353 0.8223360266 0.8100319574 0.7109204530 0.6485978600 0.6139709494 0.5720412401 0.5393001193 0.5346014896 0.5206073810 0.5061882432 0.4958473440 0.4785275394 0.4643789627 0.4257347741 0.4143923960 0.4071904382 0.4061106029 0.4003775939 0.3933817042 0.3929388602 0.3858298418 0.3812079680 0.3787000752 0.3801869522 0.3691668593 0.3607418096 0.3570824178 0.3535667720 0.3520253460 0.3393268981 0.3273453613 0.2901417165 0.2854911047 0.2786122197 0.2698007140 0.2571880037 0.2641491361 0.2621515384 0.2394913853 0.2183450747 0.2137937880 0.2068245787 0.1982765368 0.1816545755 0.1521860502 0.1377216239 0.1429231676 0.1053931679 0.0744194662 0.0825628657 0.0567997776 0.0271533342 0.0352995594 0.0002843708 0.0094471350 0.0076059654 0.0077600820 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00804536602 Product of SVD of ginv(i,i) is 8.90523177E-14 vector of singular values 2.6630686815 2.1659429744 1.6542549290 0.7943990577 0.3265295192 6.7025756264 5.6682683453 4.8577832606 4.1087066291 3.8314577751 3.6326355786 3.4584563989 3.2301610009 3.0700935288 3.0050478141 2.9044408670 2.6916806610 2.5768727855 2.3398898126 2.2154309927 1.9556699425 1.7327786113 1.5497438211 1.3912352584 1.1293081464 0.9677792513 0.9172743354 0.8721213843 0.7356840940 0.6721904338 0.6558728533 0.6048907920 0.5171722774 0.5039296911 0.4335075998 0.4221799575 0.4101701531 0.3954245239 0.3047064916 0.2948085314 0.2833653975 0.2598753979 0.2528675973 0.2465418620 0.2441318003 0.2040602873 0.1967512447 0.1740111799 0.1681227346 0.1378014556 0.0923451493 0.0844722568 0.0729954722 0.0516619871 0.0329545974 0.0213850022 0.0080453660 0.0120192008 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 29 ITall = 98+ 0 X is 1.0826787486 1.5051314837 108.5062608168 1.2343122495 121.0025532907 1.0807994087 109.3234654071 -53.0707485135 1.0805359546 113.2508234156 -175.2872241330 1.3505386178 116.1964839374 -115.0026208084 1.4661560643 127.1151459527 169.8727232614 1.5267448000 113.2578138838 87.7492066633 1.2331034487 118.8238336562 116.6066670307 1.0792807527 105.2048138230 -159.4556525916 0.9916733308 117.5011920366 -8.4719175773 1.5339378617 113.5346635741 -41.3077952358 1.0826101108 109.8062174068 -53.4971177662 1.0827894263 109.0314285173 -172.1379992657 1.0775875807 112.2340501964 66.9267573605 1.3435563105 117.6213051645 -65.4225856653 1.4535721316 122.4394327830 182.7989493063 1.0827384978 110.6137088642 120.1411929782 0.9957985956 118.7202297323 2.9945086780 1.0774776392 108.6159518881 0.7116425656 1.0825235612 110.9721097579 IFLAG is 0 told is read -0.0003358512 -0.0025927145 0.0020881250 0.0042495534 0.0025974538 0.0001692096 -0.0011175452 -0.0010339665 0.0002386944 -0.0017837151 0.0010339265 -0.0061205165 0.0059469314 -0.0066088838 -0.0000135065 -0.0155103631 0.0403402908 -0.0007887774 0.0108906897 -0.2059272108 0.0010007041 -0.0014314600 0.0767629287 -0.0012240181 -0.0009037792 -0.1960909434 -0.0012216433 0.0057164581 0.0061728519 0.0012580594 -0.0131576385 -0.1982473036 0.0014969159 -0.0048510891 -0.0121250928 -0.0001051134 0.0064974347 -0.0125105096 0.0010309282 -0.0067650080 -0.0103972006 -0.0024544933 -0.0033102208 0.0702147574 -0.0012900847 -0.0012064312 -0.0047097756 -0.0000081552 -0.0001086980 0.0021120382 0.0029470845 -0.0030026624 -0.0023388101 0.0000319716 0.0020549584 0.0007393641 0.0002842879 -0.0012600847 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.346295443 energy= -492.634901 gradient is -0.0000016000 -0.0000474000 -0.0000157000 0.0000446000 -0.0015200000 -0.0001295000 0.0000108000 -0.0003007000 -0.0000406000 -0.0002008000 -0.0007539000 -0.0005856000 -0.0052854000 0.0047488000 0.0011146000 0.0060753000 0.0028372000 0.0021981000 0.0147975000 0.0092453000 0.0002913000 -0.0014087000 0.0000224000 -0.0001012000 -0.0004792000 0.0004723000 -0.0000680000 -0.0005631000 -0.0017072000 -0.0004172000 -0.0042368000 0.0060774000 -0.0001699000 0.0000996000 0.0007956000 -0.0002951000 0.0003384000 -0.0005428000 0.0008967000 -0.0010708000 0.0003529000 -0.0010865000 0.0113267000 -0.0053821000 0.0004494000 -0.0040278000 0.0016098000 0.0000075000 0.0003161000 -0.0005107000 -0.0001194000 0.0007030000 -0.0009569000 0.0003123000 0.0000662000 0.0002068000 -0.0001879000 0.0006064000 Diag of Hessian is 0.3780355000 0.3327387000 0.2556269000 0.7918781000 0.6462736000 0.3824527000 0.2584391000 0.2011376000 0.3801880000 0.2739498000 0.1926507000 0.5298157000 0.6941328000 0.1534621000 0.3754060000 0.5468442000 0.0730692000 0.3109018000 0.3942705000 0.3687438000 0.8058769000 0.6733125000 0.1419391000 0.3799148000 0.3416877000 0.2719428000 0.5403601000 0.3327227000 0.0417832000 0.3112275000 0.4880539000 0.3378377000 0.3760120000 0.2628944000 0.2073755000 0.3755995000 0.2683270000 0.2125358000 0.3916594000 0.2777383000 0.2085163000 0.5579279000 0.6638532000 0.1986526000 0.3903440000 0.4425187000 0.0534836000 0.3723076000 0.2972774000 0.2097663000 0.5240777000 0.3342143000 0.0617033000 0.3918965000 0.2955156000 0.2196473000 0.3726963000 0.2960636000 PES Cartesian grad norm 0.0255577556 projected Cart. grad norm 0.0239115329 ( point ) in bohr,radian 2.0459668992 2.8442870968 1.8937915103 2.3325127690 2.1118929582 2.0424154605 1.9080544210 -0.9262592981 2.0419176043 1.9765997492 -3.0593391978 2.5521488362 2.0280112239 -2.0071743815 2.7706342076 2.2185778260 2.9648383302 2.8851303569 1.9767217559 1.5315125723 2.3302284659 2.0738671271 2.0351702695 2.0395456158 1.8361703902 -2.7830261486 1.8739915347 2.0507826761 -0.1478628557 2.8987232774 1.9815536945 -0.7209570336 2.0458371926 1.9164800329 -0.9337008453 2.0461760498 1.9029574158 -3.0043748550 2.0363459835 1.9588537088 1.1680922736 2.5389541839 2.0528790456 -1.1418395250 2.7468540144 2.1369712363 3.1904435346 2.0460798089 1.9305734175 2.0968593847 1.8817871576 2.0720588976 0.0522640359 2.0361382241 1.8957059806 0.0124205059 2.0456736375 1.9368286932 ginv I,I is 2.0000001548 2.0000000296 0.8340934411 1.9999999169 0.7701016193 2.0000000577 0.8405913715 1.7661198775 1.9999999111 0.8628428388 1.0735820346 2.0000001493 0.6759043950 1.1193908238 2.0000000301 0.7382676898 0.7608148855 1.9999999667 0.5996043820 1.3710315804 2.0000002748 0.7520200296 1.0261971644 2.0000002532 0.8341628744 1.0852030627 1.9999998974 1.0696571801 2.1280406469 2.0000001606 0.5979972926 1.7507972322 1.9999999865 0.8301419668 1.3686798669 1.9999999504 0.8256644752 0.8417446852 2.0000000255 0.8485401884 1.3649322510 1.9999999274 0.6771097229 1.2516325584 1.9999999292 0.7291533186 0.6863661737 1.9999999341 0.8680860308 1.2353195523 2.0000001486 1.0762031820 2.2370275723 2.0000000954 0.8616301810 1.9207168929 1.7595242097 0.8686583272 gmat I,I is 0.5848287010 0.8641968147 1.8089769689 0.6206629359 1.8843590791 0.8495922986 2.7772990536 2.0768020825 0.8012906715 2.7300515580 1.7115017148 1.4343477950 17.5972080115 3.1263044407 2.2897294359 22.5725347216 15.8836996916 4.6220100288 70.5755416976 33.4958964243 0.9426419237 4.7681174929 3.6213121367 0.9474837893 3.7219202550 3.3960730153 0.9371067560 3.1562355203 2.4715022792 2.8186030098 29.0542662264 26.1087075818 0.9243920828 3.6277583272 3.1604883458 0.9099589358 3.5848238659 3.2642814077 0.8780944797 3.8886063691 3.1816832382 2.7188094893 46.8535861956 21.2116723394 3.1694895709 18.6618955573 18.5335146812 0.8521781663 3.6793678145 3.0756684117 0.9185778893 3.3620193331 2.4698967596 0.8458998530 3.7637575172 3.1539785924 1.1187495776 3.8649230988 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000000 0.9999999999 1.0000000000 1.0000000000 1.0000000001 1.0000000000 1.0000000000 0.9999999998 0.9999999999 0.9999999999 0.9999999999 1.0000000001 1.0000000002 1.0000000012 0.9999999985 1.0000000001 0.9999999966 0.9999999976 1.0000000001 0.9999999997 0.9999999999 0.9999999999 0.9999999999 0.9999999998 1.0000000001 1.0000000000 1.0000000002 1.0000000001 0.9999999999 0.9999999996 0.9999999999 1.0000000001 0.9999999997 1.0000000001 0.9999999998 0.9999999999 0.9999999999 1.0000000000 0.9999999997 1.0000000001 1.0000000021 1.0000000017 1.0000000003 1.0000000003 0.9999999980 1.0000000000 0.9999999999 0.9999999999 0.9999999999 1.0000000003 0.9999999999 0.9999999999 0.9999999998 1.0000000000 0.9999999999 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000002 0.0000000002 -0.0000000001 0.0000000001 -0.0000000003 0.0000000001 0.0000000006 0.0000000000 -0.0000000001 -0.0000000007 0.9999999985 0.0000000006 0.0000000028 0.0000000009 -0.0000000001 0.0000000000 -0.0000000001 -0.0000000002 0.0000000002 0.0000000001 0.0000000000 0.0000000001 0.0000000000 -0.0000000003 -0.0000000015 -0.0000000005 0.0000000000 -0.0000000002 0.0000000001 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 0.0000000000 -0.0000000004 0.0000000002 0.0000000022 -0.0000000002 0.0000000003 -0.0000000007 0.0000000012 0.0000000001 0.0000000001 -0.0000000001 0.0000000000 0.0000000002 0.0000000002 0.0000000001 0.0000000001 0.0000000003 -0.0000000001 0.0000000004 PES full grad-metric norm 0.00587142859 metric norm of rsel befor normalization 2.29331357 rgeq(I,I) is -0.1125177572 -0.1281868605 0.0213280019 -0.2632277356 -0.0890053271 -0.1245637224 0.1279511657 -0.0469088777 -0.1186515264 -0.0235529845 -0.0183451450 -0.1829244067 0.1847367849 -0.0083292928 -0.0875952939 -0.0338123738 -0.0199649300 -0.0902717161 -0.0003025085 -0.0781246281 -0.1701238018 -0.0433655511 0.0034229297 -0.1227407896 0.0000161431 -0.0009418675 -0.1716352772 0.0055291623 0.0014065347 -0.0812557472 -0.0271351192 0.0880023971 -0.1094905788 0.0444316951 -0.0756174886 -0.1093739584 0.0073935569 -0.0779054580 -0.1132249581 -0.0514003035 -0.0050768747 -0.1075306288 0.0586510765 0.0042634081 -0.0950125981 0.0041000438 -0.0222836122 -0.1232509618 -0.0442305743 0.0084663488 -0.1644996089 0.0007792686 0.0015203619 -0.1240958130 -0.0385081814 -0.1044679480 -0.1151644260 rgrad is 0.0004485773 0.0002681042 0.0005696027 -0.0011641992 -0.0017443321 0.0017202111 0.0023848266 0.0009088097 -0.0005942557 0.0007823239 -0.0003606664 0.0009318913 -0.0000696689 0.0002705379 0.0006649033 0.0012841736 0.0003378844 -0.0000823147 -0.0002050738 0.0009057404 -0.0012482388 0.0006241623 -0.0002758388 0.0004386616 0.0006614993 0.0004255913 -0.0000259752 0.0031192700 0.0004307059 -0.0005050594 0.0005019903 -0.0003585461 0.0003818257 -0.0003023550 0.0002193493 -0.0000172595 -0.0005461280 0.0009069693 -0.0000747260 0.0001013545 -0.0018663968 0.0009554072 0.0005588316 -0.0009152642 0.0007007287 -0.0002870709 0.0001678937 0.0001112989 0.0003446414 0.0013432889 -0.0003910325 -0.0001234283 -0.0002369000 -0.0000910797 0.0002589825 0.0002819870 0.0002516441 projected rgnorm 0.00655127082 tang is 0.0003556607 0.0021627397 -0.0036524608 -0.0039873168 0.0031607884 -0.0003989157 0.0045227348 -0.0018404289 -0.0001949171 -0.0000281878 -0.0070437171 0.0050125299 -0.0081146547 0.0123110069 -0.0028569038 0.0090385991 -0.0714564288 -0.0016099654 -0.0026975077 0.1758558482 -0.0008877682 0.0016664479 -0.0600801367 0.0007017589 -0.0009488793 0.1716726756 0.0005392191 -0.0038194491 -0.0483297163 -0.0000808224 0.0076682260 0.1706603836 -0.0007292710 0.0024274432 0.0452146913 -0.0003767010 -0.0050887592 0.0455325155 -0.0014407164 0.0059299550 0.0421635224 0.0028348163 0.0030102207 -0.0595801978 0.0020927778 -0.0027607107 0.0198315733 -0.0000184656 0.0002001467 -0.0045268988 -0.0023844907 0.0037425628 0.0073750652 0.0002023298 -0.0036515893 -0.0013569888 -0.0006621845 0.0031947471 tang*gmat*told is -0.95646431 tcov is 0.0005697858 -0.0004709202 0.0035190710 0.0011538942 -0.0032256724 0.1825252576 -0.2903296195 -0.1442715267 -0.0265243476 0.1793474071 0.4311383748 0.4053899969 2.1974171240 -0.7795268727 -0.0688655293 -2.0311914679 1.4803914099 -0.5486732246 -5.5404942973 -1.6579873202 0.0213000459 0.0478260961 0.3435860266 0.1004264014 0.1904341459 -0.0084395143 0.0099004695 0.1811529768 0.5822903262 0.1561158853 1.5157826044 -1.8266542669 0.0418056277 0.0240496128 -0.5498184293 0.1300206689 -0.0067485971 -0.0331933230 -0.1215163549 0.2135083693 -0.1137845020 0.1220038829 -3.8112692767 2.3764734825 -0.3276951133 1.8728367117 -1.3991188089 -0.0763515678 -0.1026237269 0.4748760685 0.0480864087 -0.2484638989 0.1667367195 -0.1185462343 0.0490042485 -0.1027133161 0.1508425692 -0.4558708328 delta von pred-step 0.109471256 step-norm of corrector 0.570317467 dstep is 0.0002580539 -0.0006308277 -0.0034395031 0.0007671809 0.0038754304 -0.0003950484 0.0041466103 -0.0020787687 -0.0001455202 -0.0005653557 -0.0075639956 -0.0010231322 0.0005312114 0.0083562187 -0.0014785809 -0.0074116518 -0.0644496785 -0.0025754943 0.0147072737 -0.0461608356 0.0003099017 -0.0011386297 0.0979645472 -0.0005407973 -0.0003209598 -0.0371694096 -0.0003582649 0.0016682726 -0.0522045343 0.0014847858 -0.0078308713 -0.0392603454 0.0005163262 -0.0010823244 0.0210425939 -0.0006128053 0.0012213075 0.0196016247 -0.0001759827 -0.0035810693 0.0206630958 -0.0001774667 -0.0002497902 0.0850209302 0.0007162865 -0.0045414209 0.0271160064 0.0001420807 -0.0002480675 -0.0027276096 0.0012373337 -0.0004336871 0.0064750472 0.0003558851 -0.0011153057 -0.0007400930 -0.0003194904 0.0026227640 dNewtonStep norm whould be: 2.6463912 +++++++++++++++++++++++++++++++++++++++ Step LA = 29 svd of hessian smallest SVD of hessian is 0.000330666649 Product of SVD of hessian is 1.62127198E-36 vector of singular values of hessian 1.1921993367 1.1141195709 0.8227898781 0.8077740990 0.7120067630 0.6461535695 0.6190002732 0.5814528258 0.5398961714 0.5490941694 0.5199764310 0.5136379973 0.4955881012 0.4792133970 0.4633970627 0.4250757852 0.4148981528 0.4073701767 0.4058991318 0.4006445587 0.3931782823 0.3927258546 0.3867044469 0.3822165453 0.3798005559 0.3800161288 0.3694802890 0.3389990315 0.3613372301 0.3589681786 0.3538486561 0.3523358211 0.3443458632 0.2980006920 0.2865349817 0.2796088204 0.2716037192 0.2674034599 0.2636196974 0.2591527113 0.2383943240 0.2215300192 0.2140082236 0.2083545608 0.1977350050 0.1816831958 0.1371701566 0.1522561101 0.1435483507 0.1093083090 0.0769489083 0.0824363996 0.0594157656 0.0274953085 0.0371591426 0.0003306666 0.0124661150 0.0090958990 0.0079373568 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00781815685 Product of SVD of ginv(i,i) is 8.07649572E-14 vector of singular values 2.6645588226 2.1654458859 1.6529410880 0.7943614565 0.3266169670 6.5894457745 5.7411081547 4.8370901339 4.1228894951 3.8173689211 3.6326035740 3.4581762819 3.2377629224 3.0635403931 3.0099846691 2.8952148755 2.6889848211 2.5651314926 2.3421543274 2.2183075069 1.9554491550 1.7276812540 1.5571493683 1.3902848171 1.1236563905 0.9641834481 0.9173262225 0.8667191981 0.7386296962 0.6693874702 0.6551629254 0.5970412013 0.5161710176 0.5051153161 0.4323419030 0.4187864824 0.4048309890 0.3937931385 0.3061060568 0.2963719882 0.2833418122 0.2594937080 0.2528693062 0.2452156291 0.2444743585 0.2033525638 0.1966228137 0.1750215010 0.1692969560 0.1384385062 0.0916767296 0.0840966023 0.0706210388 0.0515440325 0.0329697090 0.0216396962 0.0078181568 0.0122336993 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 29 ITall = 98+ 1 X is 1.0828153048 1.5047976641 108.3091918077 1.2347182240 121.2245990961 1.0805903581 109.5610486747 -53.1898531886 1.0804589486 113.2184309224 -175.7206091579 1.3499971997 116.2269201081 -114.5238447470 1.4653736332 126.6904895828 166.1800286939 1.5253819075 114.1004785975 85.1043856031 1.2332674416 118.7585949798 122.2196221285 1.0789945752 105.1864241817 -161.5853028860 0.9914837452 117.5967770134 -11.4630170670 1.5347235763 113.0859877008 -43.5572473289 1.0828833388 109.7442047841 -52.2914659433 1.0824651438 109.1014042821 -171.0149088987 1.0774944547 112.0288700408 68.1106655401 1.3434623992 117.6069932423 -60.5512451973 1.4539511740 122.1792285337 184.3525820308 1.0828136837 110.5994956412 119.9849124583 0.9964533642 118.6953812929 3.3655015531 1.0776659654 108.5520495789 0.6692383599 1.0823544942 111.1223830679 told is read -0.0003556607 -0.0021627397 0.0036524608 0.0039873168 -0.0031607884 0.0003989157 -0.0045227348 0.0018404289 0.0001949171 0.0000281878 0.0070437171 -0.0050125299 0.0081146547 -0.0123110069 0.0028569038 -0.0090385991 0.0714564288 0.0016099654 0.0026975077 -0.1758558482 0.0008877682 -0.0016664479 0.0600801367 -0.0007017589 0.0009488793 -0.1716726756 -0.0005392191 0.0038194491 0.0483297163 0.0000808224 -0.0076682260 -0.1706603836 0.0007292710 -0.0024274432 -0.0452146913 0.0003767010 0.0050887592 -0.0455325155 0.0014407164 -0.0059299550 -0.0421635224 -0.0028348163 -0.0030102207 0.0595801978 -0.0020927778 0.0027607107 -0.0198315733 0.0000184656 -0.0002001467 0.0045268988 0.0023844907 -0.0037425628 -0.0073750652 -0.0002023298 0.0036515893 0.0013569888 0.0006621845 -0.0031947471 Cartesian Rs * told = -0.298988716 energy= -492.635504 gradient is -0.0000113000 0.0000614000 0.0000132000 -0.0000243000 0.0004997000 -0.0002339000 -0.0001396000 -0.0004460000 -0.0000552000 0.0001128000 -0.0013616000 -0.0014705000 -0.0050524000 0.0024197000 -0.0002526000 0.0028901000 -0.0006582000 0.0010667000 0.0127008000 0.0072834000 -0.0000345000 -0.0001271000 -0.0000788000 -0.0002655000 -0.0006942000 0.0001053000 -0.0001717000 -0.0007395000 -0.0029082000 -0.0004058000 -0.0041625000 0.0052254000 -0.0000961000 -0.0000495000 0.0012644000 -0.0003367000 0.0001223000 -0.0001325000 0.0003008000 -0.0007757000 0.0001810000 -0.0005945000 0.0096265000 -0.0027213000 0.0008405000 -0.0051331000 0.0023021000 0.0000270000 0.0004613000 -0.0009226000 -0.0001137000 0.0003924000 0.0003337000 0.0003993000 -0.0002007000 0.0002835000 -0.0003039000 0.0010270000 Diag of Hessian is 0.3777421000 0.3329298000 0.2556195000 0.7900987000 0.6510731000 0.3829288000 0.2581521000 0.2003127000 0.3804053000 0.2738365000 0.1928049000 0.5318463000 0.7002088000 0.1583220000 0.3783204000 0.5571052000 0.0801746000 0.3149020000 0.4278896000 0.3813578000 0.8047853000 0.6725105000 0.1431918000 0.3807222000 0.3411192000 0.2700240000 0.5410781000 0.3310878000 0.0405801000 0.3105311000 0.4806650000 0.3309335000 0.3752725000 0.2630118000 0.2080706000 0.3766392000 0.2669089000 0.2122350000 0.3916301000 0.2755798000 0.2091841000 0.5586597000 0.6882830000 0.2107150000 0.3896656000 0.4464969000 0.0545082000 0.3721307000 0.2969472000 0.2096293000 0.5203096000 0.3389971000 0.0670141000 0.3913707000 0.2965608000 0.2204521000 0.3730274000 0.2951150000 PES Cartesian grad norm 0.0212776542 projected Cart. grad norm 0.020017893 ( point ) in bohr,radian 2.0462249531 2.8436562690 1.8903520072 2.3332799498 2.1157683886 2.0420204120 1.9122010313 -0.9283380668 2.0417720840 1.9760343935 -3.0669031934 2.5511257039 2.0285424353 -1.9988181629 2.7691556267 2.2111661742 2.9003886518 2.8825548626 1.9914290296 1.4853517367 2.3305383676 2.0727284974 2.1331348167 2.0390048185 1.8358494304 -2.8201955582 1.8736332697 2.0524509486 -0.2000673900 2.9002080633 1.9737228232 -0.7602173790 2.0463535188 1.9153977085 -0.9126582514 2.0455632446 1.9041787233 -2.9847732303 2.0361700008 1.9552726395 1.1887553694 2.5387767172 2.0526292554 -1.0568185949 2.7475703009 2.1324298155 3.2175595410 2.0462218897 1.9303253500 2.0941317751 1.8830244913 2.0716252105 0.0587390831 2.0364941092 1.8945906749 0.0116804129 2.0453541471 1.9394514572 ginv I,I is 1.9999998609 1.9999998237 0.8329713118 2.0000000085 0.7709532152 2.0000001182 0.8422807221 1.7798770500 1.9999998314 0.8628819226 1.0756275989 2.0000000331 0.6764675403 1.1204492082 2.0000000139 0.7372739651 0.7623079080 1.9999998918 0.6038280613 1.3954039638 2.0000000847 0.7521636201 0.9976479540 2.0000000532 0.8346606167 1.0706297568 1.9999999568 1.0708545906 2.1299953307 1.9999999828 0.5962431535 1.7048453607 2.0000001582 0.8292267258 1.3623443444 2.0000000036 0.8260729182 0.8420193834 1.9999999864 0.8472017622 1.3443854344 2.0000002058 0.6776441428 1.2999802527 1.9999998781 0.7279285807 0.6847383978 2.0000000603 0.8677576731 1.2308502030 2.0000001015 1.0752272635 2.2345926984 2.0000001940 0.8608957339 1.9069188503 1.6989835918 0.8664713680 gmat I,I is 0.5844724539 0.8642248854 1.8122030277 0.6211762713 1.8805639689 0.8505011029 2.7828421108 2.0598665317 0.8022139915 2.7358196063 1.6926341395 1.4609919808 18.1119196429 3.1484457366 2.2976968481 22.5185889680 15.7079654892 4.6021570366 69.8853522693 33.8542301320 0.9422419202 4.7725491704 3.6199179758 0.9474831372 3.7163538704 3.3916405680 0.9383764441 3.1476615205 2.4627203913 2.8205301573 29.5958816563 26.3921255722 0.9241515632 3.6383340774 3.1805689535 0.9128157306 3.5728218733 3.2610258917 0.8792839762 3.8978964464 3.1924002547 2.7294141983 48.0845436089 20.9751570083 3.1649953410 19.2937327436 18.1732653551 0.8481483235 3.6954377914 3.0873826480 0.9186911057 3.3693292030 2.4788959924 0.8494127485 3.7672277344 3.1540107902 1.1998305776 3.8909867994 ginv*gmat I,I is 1.0000000000 1.0000000000 1.0000000001 1.0000000000 1.0000000001 1.0000000001 0.9999999998 0.9999999998 1.0000000001 0.9999999998 0.9999999999 1.0000000002 1.0000000002 0.9999999995 1.0000000000 0.9999999991 1.0000000022 0.9999999995 1.0000000038 1.0000000016 0.9999999999 1.0000000000 1.0000000001 1.0000000000 1.0000000001 0.9999999999 1.0000000000 1.0000000000 1.0000000001 0.9999999996 0.9999999992 1.0000000016 1.0000000000 1.0000000000 1.0000000000 1.0000000001 0.9999999997 0.9999999999 0.9999999999 1.0000000001 0.9999999999 0.9999999999 1.0000000025 1.0000000001 0.9999999998 1.0000000003 0.9999999998 1.0000000001 0.9999999999 0.9999999999 1.0000000001 1.0000000000 1.0000000003 1.0000000000 1.0000000000 1.0000000001 1.0000000000 1.0000000000 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000002 -0.0000000001 -0.0000000003 0.0000000000 -0.0000000003 0.0000000003 0.0000000000 0.0000000000 -0.0000000002 -0.0000000001 0.0000000007 1.0000000022 -0.0000000007 -0.0000000063 0.0000000002 0.0000000000 -0.0000000004 -0.0000000003 0.0000000000 0.0000000004 0.0000000001 -0.0000000001 0.0000000002 -0.0000000002 0.0000000002 0.0000000009 -0.0000000014 0.0000000001 0.0000000000 -0.0000000002 0.0000000001 0.0000000000 0.0000000004 -0.0000000001 0.0000000003 -0.0000000001 0.0000000000 -0.0000000030 0.0000000006 -0.0000000003 0.0000000013 -0.0000000027 -0.0000000001 0.0000000001 0.0000000001 0.0000000000 -0.0000000003 -0.0000000004 -0.0000000001 0.0000000000 -0.0000000005 0.0000000002 -0.0000000007 PES full grad-metric norm 0.00321107296 metric norm of rsel befor normalization 2.35606595 rgeq(I,I) is -0.1111493930 -0.1283334335 0.0215791061 -0.2639751353 -0.0846311881 -0.1243316396 0.1285581075 -0.0462962116 -0.1190130186 -0.0245402273 -0.0188934800 -0.1824662103 0.1889202952 -0.0128736751 -0.0880440192 -0.0366979538 -0.0184850286 -0.0907391616 -0.0026509526 -0.0718472608 -0.1707381256 -0.0382743952 0.0063091784 -0.1230192848 0.0000247533 -0.0003794550 -0.1717023948 0.0075195522 0.0015581284 -0.0809457127 -0.0283693362 0.0855653090 -0.1092117674 0.0434162670 -0.0757299973 -0.1095956896 0.0081724305 -0.0775229090 -0.1132710842 -0.0505328241 -0.0050791138 -0.1074178747 0.0573586490 0.0057299738 -0.0946827061 0.0077955871 -0.0223718977 -0.1231570209 -0.0442728878 0.0073030138 -0.1630818166 -0.0022451248 0.0003492090 -0.1238656226 -0.0378326394 -0.1066791360 -0.1086861824 projected rgnorm 0.00129024326 tang is 0.0005684456 0.0019379540 -0.0048126757 -0.0037443540 0.0073383586 -0.0006021744 0.0075778889 -0.0035880700 -0.0002537509 -0.0019273119 -0.0106395287 0.0047036981 -0.0080450722 0.0178202507 -0.0040837836 0.0007556858 -0.1028237806 -0.0037774525 0.0017936719 0.1569445723 -0.0008850649 0.0023095038 -0.0291222561 0.0003265513 -0.0006455531 0.1587849766 0.0004171841 -0.0010106140 -0.0765109231 0.0011198358 0.0034906435 0.1577920297 -0.0003785966 0.0022976636 0.0581844505 -0.0006827416 -0.0040542050 0.0575079784 -0.0013271395 0.0034184032 0.0555335240 0.0028639307 0.0010789707 -0.0332009196 0.0024967786 -0.0054832074 0.0262057068 -0.0000937718 0.0009850315 -0.0061646148 -0.0016190900 0.0031292324 0.0136646791 0.0004773911 -0.0045991275 -0.0022210347 -0.0007995113 0.0042721882 tang*gmat*told is -0.981783675 tcov is 0.0005847622 -0.0022159466 0.0027994449 -0.0004272400 -0.0102456321 0.2131282941 -0.3757703489 -0.2757675187 -0.0207362949 0.1966575328 0.4689105342 0.3869025008 2.0950807654 -0.7302989872 0.0009531931 -1.4866448367 1.9514617742 -0.5394783584 -5.8818655640 -1.5120224846 0.0081358760 0.0557731333 0.1686630753 0.0842391173 0.1896410143 0.0055458419 -0.0067110476 0.1680016001 0.5568547733 0.2254766797 1.7873563547 -1.9526285652 0.0377992417 0.0744212853 -0.6351972840 0.1485994668 -0.0218542172 -0.0893992296 -0.1192755181 0.2799239371 -0.1337829869 0.1495322685 -3.7586624864 1.7828959940 -0.3261319462 1.8781795324 -1.5595139270 -0.0541613394 -0.0915120084 0.3736452720 0.0557727131 -0.2265668937 -0.0011755609 -0.1304913575 0.0672206673 -0.1903383980 0.1634387807 -0.5044016825 delta von pred-step 0.0110023194 step-norm of corrector 0.137704593 dstep is -0.0000270499 0.0000478042 0.0007984117 -0.0001597188 0.0005665532 0.0000085211 0.0001896761 -0.0002238093 0.0000860394 -0.0009465232 0.0012427178 0.0003722414 -0.0016946303 -0.0000938030 0.0000450419 0.0014941793 0.0121512055 0.0005784447 -0.0043099715 0.0039344011 -0.0000561994 0.0001514570 -0.0263167286 0.0000681881 -0.0001919239 0.0010720685 0.0000310812 -0.0004411713 0.0093919041 -0.0005104973 0.0012646288 0.0012086438 -0.0000386361 -0.0002346477 -0.0024793480 0.0000869893 0.0001403830 -0.0021795185 -0.0000427342 0.0013144678 -0.0029784742 0.0002262678 0.0003202563 -0.0225716900 -0.0000399873 0.0005390529 -0.0067521154 -0.0000723137 0.0003614652 0.0001493064 -0.0003057244 0.0003269152 0.0015675807 -0.0000254283 -0.0000155662 -0.0002732126 -0.0000110578 -0.0004546711 dNewtonStep norm whould be: 1.59688543 +++++++++++++++++++++++++++++++++++++++ Step LA = 29 svd of hessian smallest SVD of hessian is 0.000317100958 Product of SVD of hessian is 1.39099142E-36 vector of singular values of hessian 1.1841169011 1.1143276537 0.8226222540 0.8077356442 0.7092732333 0.6463851895 0.6180511257 0.5796043458 0.5474731565 0.5397604914 0.5205696475 0.5122805899 0.4955798459 0.4794158420 0.4634601098 0.4251259083 0.4148496209 0.4074116319 0.4059921661 0.4005218466 0.3932558377 0.3927523692 0.3865258196 0.3820794103 0.3795875545 0.3800951523 0.3694280506 0.3611425229 0.3587607094 0.3372708602 0.3537980516 0.3522093540 0.3434186187 0.2962710142 0.2870083588 0.2794383135 0.2712972612 0.2670892389 0.2635500046 0.2590755854 0.2385614364 0.2210329181 0.2141908387 0.2082595359 0.1980189664 0.1816252078 0.1521757292 0.1373501846 0.1433511819 0.1089604547 0.0767558684 0.0824842848 0.0589953171 0.0367944818 0.0274932236 0.0003171010 0.0120960123 0.0089065335 0.0078771344 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00787802566 Product of SVD of ginv(i,i) is 8.27587404E-14 vector of singular values 2.6652610615 2.1654525762 1.6522398271 0.7947287355 0.3267032828 6.6036777596 5.7249578141 4.8452656603 4.1201391292 3.8182763365 3.6332906735 3.4587433525 3.2357837017 3.0655256091 3.0092510302 2.8978707149 2.6887821975 2.5677929343 2.3415203687 2.2196849217 1.9553951417 1.7285422500 1.5564292687 1.3903090415 1.1248957624 0.9648962578 0.9173134425 0.8683444273 0.7379736350 0.6701200417 0.6553466859 0.5988981491 0.5166073138 0.5048348825 0.4324191159 0.4195759230 0.4063584978 0.3941799490 0.3058002429 0.2960382795 0.2833488979 0.2595998232 0.2529253091 0.2454308705 0.2446014057 0.2033932930 0.1748939875 0.1690529104 0.1967483410 0.1380940291 0.0918926998 0.0841148036 0.0710396514 0.0514867827 0.0329380074 0.0216422824 0.0078780257 0.0121869500 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 29 ITall = 98+ 2 X is 1.0828009906 1.5048229610 108.3549374268 1.2346337045 121.2570602024 1.0805948673 109.5719163167 -53.2026765187 1.0805044787 113.1641991373 -175.6494066720 1.3501941813 116.1298249427 -114.5292192617 1.4653974683 126.7760997521 166.8762414862 1.5256880072 113.8535354207 85.3298101808 1.2332377022 118.7672728254 120.7117846485 1.0790306588 105.1754277506 -161.5238778838 0.9915001927 117.5714997588 -10.9249006026 1.5344534329 113.1584455939 -43.4879971381 1.0828628934 109.7307604596 -52.4335221170 1.0825111765 109.1094476376 -171.1397861097 1.0774718407 112.1041834966 67.9400115404 1.3435821349 117.6253425769 -61.8445077682 1.4539300136 122.2101139916 183.9657143127 1.0827754170 110.6202060744 119.9934670853 0.9962915818 118.7141121525 3.4553173124 1.0776525093 108.5511577041 0.6535844323 1.0823486427 111.0963323325 told is read -0.0005684456 -0.0019379540 0.0048126757 0.0037443540 -0.0073383586 0.0006021744 -0.0075778889 0.0035880700 0.0002537509 0.0019273119 0.0106395287 -0.0047036981 0.0080450722 -0.0178202507 0.0040837836 -0.0007556858 0.1028237806 0.0037774525 -0.0017936719 -0.1569445723 0.0008850649 -0.0023095038 0.0291222561 -0.0003265513 0.0006455531 -0.1587849766 -0.0004171841 0.0010106140 0.0765109231 -0.0011198358 -0.0034906435 -0.1577920297 0.0003785966 -0.0022976636 -0.0581844505 0.0006827416 0.0040542050 -0.0575079784 0.0013271395 -0.0034184032 -0.0555335240 -0.0028639307 -0.0010789707 0.0332009196 -0.0024967786 0.0054832074 -0.0262057068 0.0000937718 -0.0009850315 0.0061646148 0.0016190900 -0.0031292324 -0.0136646791 -0.0004773911 0.0045991275 0.0022210347 0.0007995113 -0.0042721882 Cartesian Rs * told = -0.273326015 energy= -492.635493 gradient is 0.0000010000 -0.0000158000 0.0000004000 0.0000215000 0.0000520000 -0.0002437000 0.0000090000 -0.0004604000 -0.0000170000 -0.0001221000 -0.0011832000 -0.0011964000 -0.0058934000 0.0028342000 -0.0000629000 0.0040849000 -0.0002068000 0.0013008000 0.0126932000 0.0077372000 0.0000052000 -0.0003841000 -0.0001569000 -0.0002328000 -0.0006888000 0.0001790000 -0.0001427000 -0.0007304000 -0.0026430000 -0.0003645000 -0.0041356000 0.0050370000 -0.0001050000 -0.0000119000 0.0012786000 -0.0003420000 0.0001428000 -0.0001569000 0.0003371000 -0.0006789000 0.0001333000 -0.0005596000 0.0101745000 -0.0033544000 0.0008073000 -0.0049901000 0.0021391000 0.0000117000 0.0004861000 -0.0008653000 -0.0001902000 0.0005426000 0.0000251000 0.0003958000 -0.0001876000 0.0002293000 -0.0003115000 0.0009862000 Diag of Hessian is 0.3777750000 0.3330181000 0.2555840000 0.7903560000 0.6488907000 0.3829197000 0.2580082000 0.2003341000 0.3802848000 0.2742889000 0.1929741000 0.5311791000 0.7000414000 0.1577081000 0.3780257000 0.5529501000 0.0794518000 0.3141710000 0.4205403000 0.3806542000 0.8050296000 0.6733094000 0.1427124000 0.3806133000 0.3412986000 0.2705717000 0.5410153000 0.3316180000 0.0407362000 0.3107667000 0.4800916000 0.3323828000 0.3753311000 0.2631014000 0.2080940000 0.3764710000 0.2670791000 0.2121080000 0.3917024000 0.2756768000 0.2088114000 0.5582367000 0.6836001000 0.2089543000 0.3896959000 0.4462300000 0.0543082000 0.3722128000 0.2969162000 0.2095655000 0.5211448000 0.3379519000 0.0660574000 0.3914147000 0.2964802000 0.2204063000 0.3730540000 0.2952006000 PES Cartesian grad norm 0.0220548751 projected Cart. grad norm 0.0207773535 ( point ) in bohr,radian 2.0461979032 2.8437040733 1.8911504189 2.3331202311 2.1163349418 2.0420289332 1.9123907074 -0.9285618761 2.0418581234 1.9750878703 -3.0656604756 2.5514979453 2.0268478050 -1.9989119659 2.7692006685 2.2126603535 2.9125398573 2.8831333074 1.9871190581 1.4892861378 2.3304821683 2.0728799544 2.1068180881 2.0390730067 1.8356575064 -2.8191234897 1.8736643510 2.0520097773 -0.1906754860 2.8996975661 1.9749874521 -0.7590087352 2.0463148826 1.9151630607 -0.9151375994 2.0456502338 1.9043191063 -2.9869527488 2.0361272666 1.9565871073 1.1857768952 2.5390029849 2.0529495118 -1.0793902848 2.7475303136 2.1329688684 3.2108074255 2.0461495761 1.9306868152 2.0942810815 1.8827187668 2.0719521256 0.0603066638 2.0364686808 1.8945751088 0.0114072003 2.0453430893 1.9389967861 ginv I,I is 2.0000001606 2.0000000900 0.8332357274 2.0000002178 0.7711492874 2.0000000248 0.8423274906 1.7813546893 1.9999999846 0.8625253806 1.0757605826 1.9999998794 0.6759305305 1.1194330152 1.9999999965 0.7374874231 0.7619433643 1.9999998692 0.6027141372 1.3918664581 1.9999999605 0.7520991128 1.0049976053 1.9999999130 0.8345497666 1.0724541744 1.9999999991 1.0705508791 2.1258336145 1.9999999354 0.5966236496 1.7112387756 1.9999999189 0.8292761835 1.3631262206 2.0000002084 0.8261754164 0.8422005695 2.0000002023 0.8477435013 1.3487393358 2.0000000555 0.6775330401 1.2869776134 1.9999999470 0.7280003627 0.6847462449 1.9999999693 0.8679255562 1.2316249145 2.0000001820 1.0754898478 2.2362489938 2.0000001451 0.8609133198 1.9081492888 1.7141959096 0.8673514237 gmat I,I is 0.5845717601 0.8643286566 1.8114392779 0.6212552081 1.8798114819 0.8502566046 2.7821344909 2.0608931718 0.8021727844 2.7348156380 1.6961253695 1.4584893419 18.0387628498 3.1448387446 2.2955999610 22.5371169959 15.7524110138 4.6055698670 69.8921584797 33.7697702132 0.9423478840 4.7714055048 3.6204451590 0.9474653058 3.7175115361 3.3932238376 0.9381659833 3.1490877855 2.4644441601 2.8206721210 29.4973327671 26.3130585638 0.9240901722 3.6371295982 3.1781969825 0.9123242488 3.5745580565 3.2600668997 0.8789628304 3.8955658670 3.1881341789 2.7257317850 47.7239222584 21.0162735606 3.1659105284 19.1238129946 18.2581071688 0.8491096052 3.6905368884 3.0829908180 0.9186748714 3.3675235597 2.4757743263 0.8483987982 3.7668698976 3.1543647312 1.1780552988 3.8794119422 ginv*gmat I,I is 1.0000000001 1.0000000001 1.0000000001 0.9999999999 1.0000000000 1.0000000000 0.9999999998 0.9999999999 0.9999999999 1.0000000000 0.9999999998 0.9999999999 1.0000000000 0.9999999999 0.9999999996 0.9999999996 0.9999999995 1.0000000002 0.9999999939 1.0000000021 1.0000000001 0.9999999998 0.9999999999 1.0000000000 1.0000000001 1.0000000000 1.0000000000 1.0000000000 0.9999999999 0.9999999997 1.0000000003 0.9999999993 0.9999999999 1.0000000003 1.0000000002 0.9999999999 1.0000000002 0.9999999999 1.0000000000 0.9999999999 1.0000000001 0.9999999997 1.0000000039 1.0000000001 0.9999999999 1.0000000001 0.9999999992 1.0000000000 1.0000000002 0.9999999999 1.0000000001 1.0000000002 0.9999999999 0.9999999999 1.0000000003 0.9999999997 1.0000000001 1.0000000002 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000001 -0.0000000001 0.0000000000 0.0000000000 0.0000000001 0.0000000002 -0.0000000001 -0.0000000001 -0.0000000001 0.9999999995 0.0000000002 -0.0000000003 -0.0000000005 0.0000000001 0.0000000001 -0.0000000001 0.0000000000 0.0000000000 0.0000000001 0.0000000000 0.0000000001 0.0000000002 0.0000000000 -0.0000000010 -0.0000000001 0.0000000000 -0.0000000001 0.0000000001 -0.0000000001 0.0000000001 0.0000000000 0.0000000000 0.0000000000 -0.0000000002 0.0000000002 -0.0000000005 -0.0000000008 0.0000000001 0.0000000005 -0.0000000005 0.0000000000 0.0000000000 -0.0000000001 -0.0000000001 -0.0000000002 -0.0000000003 0.0000000000 0.0000000002 -0.0000000002 0.0000000000 -0.0000000001 PES full grad-metric norm 0.00315889618 metric norm of rsel befor normalization 2.34284417 rgeq(I,I) is -0.1114604375 -0.1283529421 0.0214709467 -0.2637841134 -0.0849998700 -0.1243840137 0.1287998922 -0.0464765895 -0.1189287900 -0.0244474304 -0.0188975120 -0.1822174975 0.1886220252 -0.0121447488 -0.0881584203 -0.0357556476 -0.0187280278 -0.0906630367 -0.0022197845 -0.0732976531 -0.1705779520 -0.0397421465 0.0055144811 -0.1229271336 -0.0000030544 -0.0004950761 -0.1717171345 0.0071627015 0.0014963333 -0.0810809730 -0.0280788354 0.0858683763 -0.1092501286 0.0436004076 -0.0757129230 -0.1095665047 0.0080721005 -0.0774536095 -0.1133019686 -0.0506806713 -0.0050849794 -0.1073620318 0.0576515672 0.0056763724 -0.0947322928 0.0067153430 -0.0222968543 -0.1232182616 -0.0442549360 0.0077398086 -0.1633498382 -0.0012414369 0.0008507065 -0.1238733124 -0.0379603136 -0.1061187383 -0.1105856953 projected rgnorm 0.00013417351 tang is 0.0005354280 0.0019700476 -0.0047846612 -0.0037049379 0.0067271063 -0.0005769542 0.0072484828 -0.0033735706 -0.0002361303 -0.0016443531 -0.0103818373 0.0046066072 -0.0079687466 0.0172511219 -0.0039081200 0.0018243766 -0.0996095407 -0.0034561930 0.0015868062 0.1583737262 -0.0008625223 0.0020953143 -0.0332720512 0.0003697986 -0.0007984379 0.1594055469 0.0004137110 -0.0013442004 -0.0735897938 0.0009481794 0.0037950801 0.1581946003 -0.0004070683 0.0022467613 0.0567481277 -0.0006415288 -0.0041353749 0.0562297763 -0.0013494357 0.0037420492 0.0541006765 0.0028275317 0.0014786894 -0.0368647966 0.0024327826 -0.0051005103 0.0262668866 -0.0000600327 0.0007583191 -0.0058757324 -0.0016975094 0.0032664934 0.0123816081 0.0004348632 -0.0044190215 -0.0019867273 -0.0007828355 0.0042053535 tang*gmat*told is -0.998205006 tcov is 0.0006303012 -0.0018867912 0.0031525718 -0.0002192492 -0.0091446375 0.2107892921 -0.3678115887 -0.2646739797 -0.0208749232 0.1937055391 0.4674871534 0.3885539604 2.1023311935 -0.7348098498 -0.0112784263 -1.5697896563 1.9189834641 -0.5463350756 -5.8865416405 -1.5254146237 0.0093317419 0.0510075669 0.1913186570 0.0864392922 0.1893379062 0.0069938312 -0.0056045504 0.1693609239 0.5567128823 0.2209057546 1.7643036584 -1.9310214918 0.0382127579 0.0718817229 -0.6238812237 0.1471584291 -0.0193284941 -0.0815556436 -0.1192280801 0.2733464861 -0.1284787237 0.1405910295 -3.7551575349 1.8793679559 -0.3282504495 1.8619370530 -1.5877682751 -0.0609108930 -0.0858062635 0.3877802269 0.0547395106 -0.2302671318 0.0215894737 -0.1281419025 0.0616011971 -0.1895369541 0.1614990473 -0.5020779834 delta von pred-step 0.000995313787 step-norm of corrector 0.0122966996 dstep is 0.0000010433 0.0000274550 -0.0000811812 -0.0000175888 -0.0002803650 0.0000100186 -0.0001782397 0.0001351890 -0.0000129594 0.0002426704 -0.0000003433 0.0000604189 0.0002898923 -0.0001665627 0.0000477903 0.0000089260 -0.0004390248 -0.0000234945 0.0002951106 0.0003977924 0.0000157970 -0.0001187326 0.0027021645 0.0000129906 0.0000433027 0.0005843437 0.0000212986 0.0000096643 -0.0004556320 0.0000329074 -0.0000143885 0.0005615148 -0.0000017053 -0.0000169103 -0.0001411781 -0.0000088077 -0.0000423538 -0.0001372538 0.0000036656 -0.0000702777 -0.0001453269 -0.0000362841 0.0001213635 0.0025571119 0.0000112497 0.0000030579 0.0001673629 0.0000045187 -0.0000818735 0.0000649674 -0.0000103827 0.0000069181 -0.0014134931 -0.0000113806 0.0000521640 0.0000831184 0.0000275389 -0.0000132119 dNewtonStep norm whould be: 1.64659522 +++++++++++++++++++++++++++++++++++++++ Step LA = 29 svd of hessian smallest SVD of hessian is 0.000317657851 Product of SVD of hessian is 1.39045036E-36 vector of singular values of hessian 1.1839228180 1.1142764032 0.8225704956 0.8077988622 0.7093788990 0.6460310731 0.6180437789 0.5794050501 0.5473630157 0.5397224680 0.5205599064 0.5123256608 0.4955774513 0.4793326535 0.4634726177 0.4251212838 0.4148424052 0.4073896056 0.4059888066 0.4005229309 0.3932432480 0.3927551842 0.3865207258 0.3820697616 0.3795923333 0.3800871126 0.3694229262 0.3611229319 0.3587445569 0.3372295729 0.3537860902 0.3522047594 0.3434225312 0.2962885126 0.2869992156 0.2794415755 0.2713090181 0.2670437534 0.2635650515 0.2590598472 0.2385496904 0.2210188932 0.2141434039 0.2082516534 0.1979821191 0.1816401439 0.1521743901 0.1373335519 0.1433653687 0.1089102315 0.0767421479 0.0824724558 0.0590096320 0.0368089973 0.0274889227 0.0003176579 0.0120945074 0.0089120204 0.0078844343 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00787048577 Product of SVD of ginv(i,i) is 8.26167531E-14 vector of singular values 2.6650299864 2.1654665909 1.6524656209 0.7946388720 0.3266788609 6.6040279370 5.7266547828 4.8441373809 4.1202016439 3.8184845331 3.6331200645 3.4586311066 3.2359526230 3.0652963174 3.0092699584 2.8977073210 2.6889528050 2.5675450736 2.3415419856 2.2193707289 1.9554311157 1.7285027139 1.5562928077 1.3903442556 1.1247932251 0.9648495131 0.9173137609 0.8681292459 0.7380512694 0.6700135022 0.6553022011 0.5988321813 0.5165732887 0.5048477505 0.4324234897 0.4195008673 0.4062492440 0.3941605055 0.3058078238 0.2960367586 0.2833485542 0.2595999908 0.2529183141 0.2454075801 0.2445955011 0.2034116875 0.1748957091 0.1690719662 0.1967328023 0.1381713318 0.0918526996 0.0841208606 0.0710246362 0.0514973137 0.0329441218 0.0216368419 0.0078704858 0.0121940970 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 29 ITall = 98+ 3 X is 1.0828015427 1.5048374896 108.3502860884 1.2346243969 121.2409964704 1.0806001689 109.5617039349 -53.1949307608 1.0804976209 113.1781031263 -175.6494263436 1.3502261536 116.1464345459 -114.5387626005 1.4654227578 126.7766111752 166.8510872173 1.5256755744 113.8704440145 85.3526020064 1.2332460616 118.7604699476 120.8666072687 1.0790375331 105.1779088149 -161.4903974575 0.9915114634 117.5720534819 -10.9510063941 1.5344708467 113.1576211934 -43.4558247117 1.0828619910 109.7297915714 -52.4416110245 1.0825065157 109.1070209453 -171.1476501740 1.0774737804 112.1001568811 67.9316849237 1.3435629342 117.6322961909 -61.6979960460 1.4539359667 122.2102891984 183.9753035032 1.0827778082 110.6155150657 119.9971894416 0.9962860875 118.7145085305 3.3743301209 1.0776464869 108.5541464802 0.6583467641 1.0823632157 111.0955753457 told is read -0.0005354280 -0.0019700476 0.0047846612 0.0037049379 -0.0067271063 0.0005769542 -0.0072484828 0.0033735706 0.0002361303 0.0016443531 0.0103818373 -0.0046066072 0.0079687466 -0.0172511219 0.0039081200 -0.0018243766 0.0996095407 0.0034561930 -0.0015868062 -0.1583737262 0.0008625223 -0.0020953143 0.0332720512 -0.0003697986 0.0007984379 -0.1594055469 -0.0004137110 0.0013442004 0.0735897938 -0.0009481794 -0.0037950801 -0.1581946003 0.0004070683 -0.0022467613 -0.0567481277 0.0006415288 0.0041353749 -0.0562297763 0.0013494357 -0.0037420492 -0.0541006765 -0.0028275317 -0.0014786894 0.0368647966 -0.0024327826 0.0051005103 -0.0262668866 0.0000600327 -0.0007583191 0.0058757324 0.0016975094 -0.0032664934 -0.0123816081 -0.0004348632 0.0044190215 0.0019867273 0.0007828355 -0.0042053535 Cartesian Rs * told = -0.27472251 energy= -492.635492 gradient is 0.0000002000 -0.0000008000 -0.0000005000 0.0000009000 -0.0000019000 -0.0002390000 -0.0000179000 -0.0004531000 -0.0000237000 -0.0000801000 -0.0011981000 -0.0011508000 -0.0058020000 0.0028238000 -0.0000412000 0.0040438000 -0.0001923000 0.0013099000 0.0127200000 0.0077766000 0.0000064000 -0.0003923000 -0.0001389000 -0.0002282000 -0.0006843000 0.0001794000 -0.0001364000 -0.0007156000 -0.0026633000 -0.0003698000 -0.0041328000 0.0050304000 -0.0001056000 -0.0000211000 0.0012750000 -0.0003414000 0.0001398000 -0.0001576000 0.0003359000 -0.0006823000 0.0001285000 -0.0005700000 0.0102169000 -0.0033097000 0.0008084000 -0.0049874000 0.0021418000 0.0000123000 0.0004707000 -0.0008639000 -0.0001965000 0.0005413000 0.0000084000 0.0003933000 -0.0001784000 0.0002373000 -0.0003000000 0.0009802000 Diag of Hessian is 0.3777732000 0.3329807000 0.2555963000 0.7904189000 0.6489622000 0.3829071000 0.2580491000 0.2003594000 0.3803029000 0.2741942000 0.1929286000 0.5310558000 0.6996633000 0.1576738000 0.3779565000 0.5530088000 0.0793664000 0.3141630000 0.4208600000 0.3801332000 0.8049898000 0.6733139000 0.1427768000 0.3805997000 0.3412827000 0.2705590000 0.5409758000 0.3315842000 0.0407453000 0.3107511000 0.4801897000 0.3320555000 0.3753331000 0.2630972000 0.2080927000 0.3764863000 0.2670732000 0.2121272000 0.3916972000 0.2756676000 0.2088382000 0.5582890000 0.6834891000 0.2089033000 0.3896863000 0.4462213000 0.0543393000 0.3722092000 0.2969291000 0.2095780000 0.5211599000 0.3379439000 0.0660539000 0.3914299000 0.2964541000 0.2203885000 0.3730204000 0.2952241000 PES Cartesian grad norm 0.0220609164 projected Cart. grad norm 0.0207772438 ( point ) in bohr,radian 2.0461989465 2.8437315283 1.8910692377 2.3331026422 2.1160545768 2.0420389518 1.9122124678 -0.9284266871 2.0418451641 1.9753305407 -3.0656608189 2.5515583642 2.0271376973 -1.9990785285 2.7692484587 2.2126692795 2.9121008325 2.8831098128 1.9874141688 1.4896839302 2.3304979653 2.0727612218 2.1095202526 2.0390859972 1.8357008092 -2.8185391460 1.8736856496 2.0520194416 -0.1911311180 2.8997304734 1.9749730635 -0.7584472204 2.0463131773 1.9151461504 -0.9152787774 2.0456414261 1.9042767525 -2.9870900026 2.0361309321 1.9565168296 1.1856315683 2.5389667009 2.0530708752 -1.0768331729 2.7475415633 2.1329719263 3.2109747885 2.0461540948 1.9306049417 2.0943460489 1.8827083840 2.0719590437 0.0588931707 2.0364573001 1.8946272728 0.0114903187 2.0453706283 1.9389835742 ginv I,I is 1.9999998630 1.9999999357 0.8332028998 1.9999998270 0.7710774056 2.0000001582 0.8422585210 1.7805308652 2.0000000452 0.8626031770 1.0756598314 1.9999999164 0.6759788813 1.1195410791 1.9999999473 0.7374589357 0.7620037833 2.0000001080 0.6027758807 1.3919287954 2.0000001095 0.7520672105 1.0040377192 1.9999998130 0.8345473091 1.0725198193 1.9999998719 1.0705201379 2.1263788041 2.0000000079 0.5966031759 1.7113786981 1.9999998393 0.8292650380 1.3630285140 1.9999999560 0.8261597713 0.8421660996 1.9999997432 0.8477126506 1.3486491926 1.9999999402 0.6775781857 1.2884237725 1.9999999011 0.7280092807 0.6847787609 1.9999998869 0.8678933293 1.2315544261 1.9999998800 1.0755114055 2.2366445983 1.9999997559 0.8609344032 1.9082730790 1.7130278973 0.8672423668 gmat I,I is 0.5845590080 0.8643031921 1.8115302638 0.6212160973 1.8801157887 0.8502919523 2.7821088435 2.0612229363 0.8021352058 2.7348104523 1.6960324221 1.4581064251 18.0360615939 3.1449700601 2.2956422914 22.5325600118 15.7510495723 4.6057958742 69.9287428024 33.7741474471 0.9423397519 4.7716497804 3.6209602925 0.9474601640 3.7174939436 3.3932139781 0.9381658253 3.1491481655 2.4645620025 2.8206850590 29.4976512998 26.3151655551 0.9240895115 3.6370986372 3.1783329398 0.9123270131 3.5745659433 3.2601125664 0.8789627446 3.8956929719 3.1883051275 2.7262160156 47.7667072174 21.0060939299 3.1659405435 19.1389121425 18.2501636640 0.8490216248 3.6909057396 3.0835339399 0.9186656662 3.3675419462 2.4758727036 0.8484951191 3.7668518863 3.1541463220 1.1796913564 3.8806492491 ginv*gmat I,I is 1.0000000000 1.0000000001 1.0000000000 0.9999999999 0.9999999999 1.0000000000 1.0000000001 0.9999999999 0.9999999999 1.0000000002 0.9999999999 0.9999999998 0.9999999990 1.0000000001 1.0000000002 1.0000000020 1.0000000004 0.9999999992 1.0000000011 0.9999999988 1.0000000001 0.9999999999 1.0000000001 1.0000000001 1.0000000001 0.9999999997 0.9999999998 1.0000000000 1.0000000002 0.9999999998 1.0000000009 1.0000000015 1.0000000001 0.9999999999 0.9999999998 0.9999999999 1.0000000000 1.0000000000 1.0000000001 0.9999999997 1.0000000005 0.9999999994 1.0000000004 0.9999999982 1.0000000001 1.0000000014 0.9999999983 1.0000000001 0.9999999998 1.0000000002 1.0000000002 1.0000000001 1.0000000001 0.9999999999 1.0000000002 1.0000000001 1.0000000000 0.9999999999 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 -0.0000000001 0.0000000001 -0.0000000001 0.0000000001 0.0000000002 -0.0000000001 -0.0000000001 0.0000000002 0.0000000010 1.0000000004 0.0000000003 -0.0000000009 0.0000000014 -0.0000000001 0.0000000002 -0.0000000001 -0.0000000001 0.0000000002 0.0000000002 0.0000000000 0.0000000003 -0.0000000001 0.0000000002 0.0000000009 -0.0000000017 0.0000000000 0.0000000001 -0.0000000002 0.0000000001 -0.0000000001 0.0000000002 0.0000000000 0.0000000003 0.0000000000 0.0000000002 0.0000000014 0.0000000006 0.0000000002 -0.0000000006 -0.0000000007 -0.0000000001 0.0000000003 0.0000000001 -0.0000000001 0.0000000003 0.0000000000 0.0000000001 0.0000000000 0.0000000000 0.0000000000 0.0000000001 PES full grad-metric norm 0.00316442156 metric norm of rsel befor normalization 2.34341275 rgeq(I,I) is -0.1114295620 -0.1283389121 0.0214869320 -0.2638001504 -0.0850239999 -0.1243793330 0.1287197118 -0.0464590743 -0.1189338909 -0.0244311433 -0.0188822164 -0.1821932137 0.1885158822 -0.0121586686 -0.0881348089 -0.0358258165 -0.0187266682 -0.0906518602 -0.0022172392 -0.0731837947 -0.1705821566 -0.0396012993 0.0055938536 -0.1229348480 0.0000024195 -0.0004912194 -0.1717033303 0.0071639138 0.0014955935 -0.0810711152 -0.0280967774 0.0858307910 -0.1092501594 0.0435993837 -0.0757152156 -0.1095694669 0.0080666557 -0.0774668596 -0.1132990975 -0.0506727707 -0.0050790508 -0.1073750508 0.0576257373 0.0056193634 -0.0947250304 0.0068214702 -0.0223223246 -0.1232068244 -0.0442561867 0.0076609339 -0.1633613950 -0.0013619097 0.0007544547 -0.1238801915 -0.0379405216 -0.1061585821 -0.1104171089 projected rgnorm 6.91808459E-06 tang is 0.0005358884 0.0019679968 -0.0047683925 -0.0037158152 0.0067273073 -0.0005773421 0.0072348206 -0.0033716986 -0.0002389591 -0.0016444014 -0.0103523719 0.0046243361 -0.0079831531 0.0172376948 -0.0039121284 0.0018419614 -0.0995112549 -0.0034590648 0.0015608483 0.1585170266 -0.0008655507 0.0021169030 -0.0332262719 0.0003699559 -0.0007843412 0.1595612148 0.0004173211 -0.0013571335 -0.0734990003 0.0009477708 0.0038210320 0.1583845161 -0.0004082495 0.0022580144 0.0567769362 -0.0006416133 -0.0041443594 0.0562532907 -0.0013497537 0.0037377398 0.0541262969 0.0028327606 0.0014605661 -0.0368358452 0.0024372965 -0.0051056556 0.0261884343 -0.0000631950 0.0007771000 -0.0058932032 -0.0017005201 0.0032633019 0.0125693134 0.0004361190 -0.0044283730 -0.0020083159 -0.0007840270 0.0041922143 tang*gmat*told is -1.00006062 tcov is 0.0006251495 -0.0018934573 0.0031254113 -0.0002149429 -0.0091523965 0.2106714019 -0.3674760556 -0.2641093330 -0.0209144273 0.1937907550 0.4673198237 0.3885506242 2.1031038106 -0.7351585660 -0.0111033773 -1.5681170284 1.9165836732 -0.5460151170 -5.8854476363 -1.5257557974 0.0094205613 0.0515900999 0.1914889883 0.0864236798 0.1896336805 0.0065794576 -0.0054892351 0.1696868548 0.5570490230 0.2206016184 1.7618084873 -1.9330005331 0.0383245425 0.0712698224 -0.6242036035 0.1470176780 -0.0191261819 -0.0817369185 -0.1192851515 0.2733147830 -0.1293232006 0.1415208523 -3.7605029332 1.8759362399 -0.3282620426 1.8657466185 -1.5815464111 -0.0603739245 -0.0869925121 0.3879525209 0.0547741190 -0.2302453066 0.0214009790 -0.1283737779 0.0621214918 -0.1880778769 0.1616639523 -0.5018480199 Convergence (no ERROR) - go to next Pred, LA= 29 Energy at pes(x*) = -4.92635492E+02 ch2 1.08280154 cc3 1.50483749 cch3 108.350286 oc4 1.2346244 occ4 121.240996 hc5 1.08060017 hcc5 109.561704 dih5 -53.1949308 hc6 1.08049762 hcc6 113.178103 dih6 -175.649426 nc7 1.35022615 ncc7 116.146435 dih7 -114.538763 cn8 1.46542276 cnc8 126.776611 dih8 166.851087 cc9 1.52567557 ccn9 113.870444 dih9 85.352602 oc10 1.23324606 occ10 118.76047 dih10 120.866607 hc11 1.07903753 hcn11 105.177909 dih11 -161.490397 hn12 0.991511463 hnc12 117.572053 dih12 -10.9510064 cc13 1.53447085 ccn13 113.157621 dih13 -43.4558247 hc14 1.08286199 hcc14 109.729792 dih14 -52.441611 hc15 1.08250652 hcc15 109.107021 dih15 -171.14765 hc16 1.07747378 hcc16 112.100157 dih16 67.9316849 nc17 1.34356293 ncc17 117.632296 dih17 -61.697996 cn18 1.45393597 cnc18 122.210289 dih18 183.975304 hc19 1.08277781 hcn19 110.615515 dih19 119.997189 hn20 0.996286088 hnc20 118.714509 dih20 3.37433012 hc21 1.07764649 hcn21 108.554146 dih21 0.658346764 hc22 1.08236322 hcn22 111.095575 new step of NewtonTrajectory: Predictor energy before predictor -492.635492 in a.u. absolute in kcal to global Min: 1.04999771 30 30 0.000100000012 102 0 Exit-Status Predictor 0 +++++++++++++++++++++++++++++++++++++++ Step LA = 30 svd of hessian smallest SVD of hessian is 0.000147910423 Product of SVD of hessian is 8.83088004E-37 vector of singular values of hessian 1.2205358885 1.1033624382 0.8243952486 0.8039467652 0.7126300791 0.6537131578 0.6217481171 0.5988198228 0.5509050042 0.5392939179 0.5194788465 0.5131292171 0.4963679295 0.4859806455 0.4649582512 0.4233593242 0.4139744915 0.4076477921 0.4056982540 0.4006487563 0.3937847357 0.3931337893 0.3861798317 0.3820983187 0.3785964464 0.3801829531 0.3701479719 0.3615348582 0.3594855241 0.3548920959 0.3525929265 0.3434270056 0.3454459274 0.2994751759 0.2850326318 0.2770554589 0.2719471733 0.2677458521 0.2650780365 0.2582450837 0.2388522949 0.2205096481 0.2153695324 0.1997605209 0.2080984849 0.1814879128 0.1533632996 0.1383080810 0.1432783717 0.1107665418 0.0777602557 0.0824696429 0.0592381300 0.0357198237 0.0274370063 0.0001479104 0.0146513569 0.0085956918 0.0094676708 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00754477398 Product of SVD of ginv(i,i) is 9.11244396E-14 vector of singular values 2.6584706016 2.1670963592 1.6581561762 0.7930981137 0.3260240053 6.5422477980 5.7355718214 4.9250654316 4.1023688264 3.8421380860 3.6262898949 3.4571199948 3.2295377495 3.0727927086 3.0116431117 2.9169034722 2.6858157500 2.5701479109 2.3059307348 2.2372138239 1.9598040655 1.7375653244 1.5458869933 1.3764936545 1.1338822595 0.9689653907 0.9142452533 0.8717067203 0.7416615359 0.6737510159 0.6561094041 0.6086062693 0.5191689128 0.5033549887 0.4376377135 0.4244835460 0.4118779945 0.3951200003 0.3021358119 0.2924623620 0.2885196338 0.2589248773 0.2529623409 0.2475884462 0.2435477110 0.2031952017 0.1962612874 0.1737193843 0.1686862451 0.1385495519 0.0919836380 0.0847701599 0.0737587467 0.0500872994 0.0331600534 0.0228029220 0.0075447740 0.0121430142 NO svd threshold for gmat !!! IFLAG is 0 L= 30 LA= 30 ITall = 102+ 0 X is 1.0824903400 1.5041572467 108.7486022200 1.2364044067 120.5110593267 1.0810661200 108.9017633933 -52.7678580567 1.0806061700 113.3807429067 -174.6212975867 1.3484335900 116.8289120500 -115.8959999433 1.4683594133 126.7622149500 175.0644586200 1.5285510733 113.4329639833 79.5423032867 1.2336500967 118.6611436267 118.1172866433 1.0791534933 105.3078063667 -167.4796389767 0.9916804133 117.7233405133 -4.2146356100 1.5339374400 113.1229610800 -49.3116755667 1.0829962700 109.6266221800 -56.9533514200 1.0830482733 109.3525743100 -175.5866912033 1.0785134867 111.9123095900 63.5886075033 1.3418664467 117.5526442233 -63.8805350433 1.4523186433 122.7818026933 181.2657480100 1.0827672867 110.5600690967 120.6050187633 0.9967467233 118.5084812333 1.9163626133 1.0772302733 108.9108731867 0.9240327633 1.0830343700 110.7152838267 IFLAG is 0 told is read -0.0005358884 -0.0019679968 0.0047683925 0.0037158152 -0.0067273073 0.0005773421 -0.0072348206 0.0033716986 0.0002389591 0.0016444014 0.0103523719 -0.0046243361 0.0079831531 -0.0172376948 0.0039121284 -0.0018419614 0.0995112549 0.0034590648 -0.0015608483 -0.1585170266 0.0008655507 -0.0021169030 0.0332262719 -0.0003699559 0.0007843412 -0.1595612148 -0.0004173211 0.0013571335 0.0734990003 -0.0009477708 -0.0038210320 -0.1583845161 0.0004082495 -0.0022580144 -0.0567769362 0.0006416133 0.0041443594 -0.0562532907 0.0013497537 -0.0037377398 -0.0541262969 -0.0028327606 -0.0014605661 0.0368358452 -0.0024372965 0.0051056556 -0.0261884343 0.0000631950 -0.0007771000 0.0058932032 0.0017005201 -0.0032633019 -0.0125693134 -0.0004361190 0.0044283730 0.0020083159 0.0007840270 -0.0041922143 Rs 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5576134219 0.0000000000 0.0000000000 -0.0000000001 0.0000000000 0.0000000000 0.5825648690 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5913420711 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Cartesian Rs * told = -0.275005408 energy= -492.636678 gradient is -0.0000105000 -0.0001302000 -0.0000420000 0.0004135000 -0.0013964000 -0.0000040000 0.0000731000 0.0001248000 -0.0000214000 -0.0001543000 0.0000509000 -0.0005043000 -0.0010062000 0.0035728000 0.0013573000 0.0040242000 0.0033637000 0.0017328000 0.0102462000 0.0035000000 0.0005170000 -0.0017864000 0.0005492000 0.0001116000 -0.0000630000 0.0007528000 0.0000481000 0.0000406000 0.0002279000 -0.0005745000 -0.0031806000 0.0046761000 -0.0000151000 -0.0003545000 -0.0001172000 -0.0001384000 0.0003888000 -0.0006530000 0.0010691000 -0.0012885000 0.0004502000 -0.0010814000 0.0058564000 -0.0051791000 -0.0001048000 -0.0010457000 0.0002564000 -0.0000439000 0.0000252000 0.0002615000 0.0002142000 0.0004341000 -0.0021295000 0.0000959000 0.0002766000 0.0001881000 0.0000436000 -0.0000150000 Diag of Hessian is 0.3784792000 0.3341087000 0.2558922000 0.7809533000 0.6636723000 0.3818930000 0.2593890000 0.2022500000 0.3800896000 0.2729578000 0.1921699000 0.5353988000 0.6968566000 0.1656853000 0.3736107000 0.5758695000 0.0810427000 0.3119089000 0.4446221000 0.4080836000 0.8026188000 0.6689896000 0.1431522000 0.3806281000 0.3395370000 0.2709495000 0.5405036000 0.3316784000 0.0410685000 0.3112359000 0.4665178000 0.3392083000 0.3749170000 0.2640235000 0.2084909000 0.3752315000 0.2670778000 0.2118774000 0.3894440000 0.2764686000 0.2113508000 0.5631359000 0.6938677000 0.2123633000 0.3927164000 0.4329263000 0.0528718000 0.3721540000 0.2972224000 0.2101297000 0.5189269000 0.3439890000 0.0690059000 0.3923915000 0.2935426000 0.2179324000 0.3714185000 0.2973390000 PES Cartesian grad norm 0.0165736028 projected Cart. grad norm 0.0157513937 ( point ) in bohr,radian 2.0456108585 2.8424460552 1.8980211657 2.3364663742 2.1033147703 2.0429194720 1.9006943324 -0.9209728623 2.0420502922 1.9788672721 -3.0477165870 2.5481709090 2.0390491768 -2.0227667889 2.7747979349 2.2124180180 3.0554512061 2.8885437198 1.9797787018 1.3882750870 2.3312614812 2.0710276505 2.0615355554 2.0393051303 1.8379679492 -2.9230711302 1.8740049187 2.0546598984 -0.0735592682 2.8987224805 1.9743681305 -0.8606510983 2.0465669279 1.9133455049 -0.9940235023 2.0466651999 1.9085624672 -3.0645658842 2.0380956928 1.9532382759 1.1098305677 2.5357608032 2.0516806861 -1.1149256644 2.7444852642 2.1429467185 3.1636841239 2.0461342121 1.9296372270 2.1049546718 1.8835788598 2.0683631891 0.0334468373 2.0356707702 1.9008533283 0.0161274141 2.0466389265 1.9323462351 ginv I,I is 2.0000000149 2.0000000535 0.8360483893 2.0000000658 0.7667967324 2.0000001942 0.8383256762 1.7372906800 2.0000000824 0.8638974865 1.0671006048 2.0000000143 0.6801802351 1.1282361960 2.0000002514 0.7370630161 0.7464390683 2.0000000655 0.5986910165 1.4352557054 1.9999998384 0.7501537216 1.0133135172 2.0000000293 0.8339794339 1.0600753593 2.0000001497 1.0723475024 2.1707797628 1.9999998995 0.5954262825 1.6709268838 2.0000000404 0.8287659849 1.3375641751 1.9999999119 0.8271946228 0.8392040782 1.9999999112 0.8458408281 1.3647059810 2.0000000565 0.6770437970 1.2620521775 2.0000000873 0.7321660833 0.6895348708 1.9999998267 0.8683111363 1.2399437754 2.0000000512 1.0746143446 2.2227436968 2.0000002616 0.8641789631 1.9482843874 1.7946558096 0.8676240866 gmat I,I is 0.5852691816 0.8635287830 1.8038662089 0.6196808374 1.8964744118 0.8531258650 2.7813816732 2.0768154736 0.8007065104 2.7321038009 1.7082538681 1.4315685128 17.7457930811 3.1212278914 2.2974838163 24.1675742906 15.4419303933 4.6709578423 73.1552285966 33.4717169576 0.9427632221 4.7695410504 3.6374809468 0.9465093735 3.7177112817 3.3919290667 0.9385560065 3.1488332476 2.4558281600 2.8092863877 28.8242494692 26.1978433831 0.9248501504 3.6037917832 3.1664733107 0.9083161789 3.6095143746 3.2472931352 0.8772154664 3.8972867052 3.2016205587 2.7165597006 47.9781728654 21.2850141115 3.1800215572 18.5673648607 18.3727605647 0.8521799813 3.6739414936 3.0778026358 0.9197796148 3.3691434454 2.4915279130 0.8473708674 3.7546023321 3.1325259467 1.0768126980 3.8789569400 ginv*gmat I,I is 1.0000000001 0.9999999999 1.0000000000 1.0000000000 0.9999999999 1.0000000000 0.9999999999 0.9999999998 0.9999999999 1.0000000000 1.0000000000 1.0000000000 1.0000000012 1.0000000001 1.0000000002 1.0000000004 1.0000000000 1.0000000005 1.0000000017 1.0000000000 1.0000000000 1.0000000004 1.0000000000 0.9999999999 1.0000000001 0.9999999999 0.9999999999 1.0000000000 0.9999999999 0.9999999999 0.9999999995 1.0000000010 1.0000000000 1.0000000001 0.9999999998 1.0000000001 1.0000000001 0.9999999997 1.0000000000 1.0000000002 0.9999999996 1.0000000002 1.0000000006 1.0000000017 0.9999999998 1.0000000009 0.9999999994 0.9999999999 1.0000000001 1.0000000000 1.0000000001 0.9999999998 0.9999999998 1.0000000001 0.9999999998 1.0000000004 0.9999999999 0.9999999997 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000000 0.0000000001 0.0000000000 -0.0000000001 0.0000000001 0.0000000001 -0.0000000001 0.0000000000 0.0000000001 0.0000000001 1.0000000000 -0.0000000002 -0.0000000009 0.0000000001 0.0000000001 0.0000000000 0.0000000002 0.0000000000 0.0000000000 0.0000000001 -0.0000000001 -0.0000000001 0.0000000002 0.0000000001 0.0000000011 -0.0000000009 0.0000000000 0.0000000001 -0.0000000002 0.0000000001 -0.0000000002 0.0000000002 0.0000000000 0.0000000001 0.0000000000 -0.0000000001 -0.0000000011 0.0000000011 -0.0000000001 0.0000000006 0.0000000000 -0.0000000001 -0.0000000002 0.0000000001 -0.0000000001 -0.0000000002 0.0000000002 0.0000000000 0.0000000000 0.0000000002 0.0000000000 0.0000000000 PES full grad-metric norm 0.00671949238 metric norm of rsel befor normalization 2.27008682 rgeq(I,I) is -0.1141563586 -0.1287369377 0.0209637234 -0.2588550975 -0.0815084468 -0.1250032298 0.1264151372 -0.0475648141 -0.1182676137 -0.0217910312 -0.0172463247 -0.1849369648 0.1767024440 -0.0025081859 -0.0874891468 -0.0147362145 -0.0173513117 -0.0898239941 -0.0041289325 -0.0740111249 -0.1698453296 -0.0421310447 0.0042198304 -0.1222946855 -0.0005458338 -0.0002720134 -0.1717414858 0.0016835283 0.0005999677 -0.0825081079 -0.0270578258 0.0892205399 -0.1093865960 0.0456946978 -0.0758114253 -0.1089298797 0.0049865813 -0.0773744986 -0.1123263349 -0.0496459937 -0.0051200650 -0.1099214193 0.0585684762 0.0050699644 -0.0957646831 0.0012641937 -0.0232523005 -0.1231367081 -0.0439022321 0.0088743761 -0.1630253980 0.0024061621 0.0019942141 -0.1243175544 -0.0392358123 -0.1034936826 -0.1164458074 rgrad is 0.0000673795 0.0003157602 0.0013107648 -0.0011426264 -0.0023913814 0.0025205670 0.0029428061 0.0013625025 -0.0011910497 0.0010064955 -0.0018087496 0.0016437405 0.0002575580 0.0003526167 0.0012574427 0.0023576623 0.0002295159 0.0003309241 -0.0001690897 0.0015970001 -0.0020396225 0.0011528372 -0.0005333757 0.0008636285 0.0014794002 0.0006968427 0.0000507705 0.0036312098 0.0013261495 -0.0010939112 0.0010599800 -0.0001230679 0.0002856875 -0.0004576413 0.0002542290 -0.0000220251 -0.0005184173 0.0011522446 -0.0000801262 0.0001220344 -0.0030519149 0.0015334028 0.0014920823 -0.0011920212 0.0010017896 -0.0005896728 0.0002770705 0.0002285748 0.0003373349 0.0021200405 -0.0004912935 -0.0010615836 -0.0003675794 -0.0001113904 0.0001738163 0.0004444773 0.0003144064 projected rgnorm 0.00979218258 tang is 0.0004126055 0.0007880136 -0.0059322625 -0.0023226966 0.0070372442 -0.0006934354 0.0076312488 -0.0037536105 -0.0002383638 -0.0008829762 -0.0128192502 0.0021866381 -0.0073554055 0.0178905300 -0.0046887036 0.0010552329 -0.1126748289 -0.0037742747 0.0085223909 0.1310581842 -0.0003504168 0.0005606063 -0.0107295484 0.0001652443 -0.0004100237 0.1363766650 -0.0000458104 -0.0011338610 -0.0868395187 0.0011250929 -0.0014592195 0.1336215119 -0.0003300331 0.0003254359 0.0522669600 -0.0008481414 -0.0025279318 0.0509405514 -0.0011798490 0.0020519121 0.0489380765 0.0021403163 0.0024080639 -0.0202159095 0.0023812536 -0.0067692996 0.0425893963 0.0001273767 -0.0004682797 -0.0055232073 -0.0009421034 0.0031914754 0.0098209528 0.0004707362 -0.0041982853 -0.0007702509 -0.0009973885 0.0053189515 tang*gmat*told is -0.974033191 tcov is 0.0012466675 -0.0007286826 0.0055449539 -0.0007336573 -0.0088530191 0.2330857621 -0.3815346694 -0.3895649026 0.0038806090 0.1408852124 0.5322706810 0.2884010342 1.6119453198 -0.6431153921 -0.1202719472 -1.6846674551 2.3961516420 -0.6196904707 -6.6445401168 -1.3118060753 -0.0091324763 0.0166001299 0.0615450706 0.0676216511 0.1516458367 0.0501175669 -0.0226975333 0.1365263239 0.4866897770 0.2970876083 1.8134203142 -1.8219337650 0.0540275377 0.1139415885 -0.5739163341 0.1425013140 -0.0040494707 -0.0243979267 -0.1116749587 0.3261891161 -0.1050493830 0.0983545471 -3.6320022976 1.6193190547 -0.3423332672 1.6517127691 -2.2047953352 -0.0841080050 0.0031783089 0.3184672995 0.0621142397 -0.2095793722 -0.0689349035 -0.1274231376 0.0398587958 -0.3687762355 0.1624847843 -0.5716517250 delta von pred-step 0.0959537714 step-norm of corrector 0.536353942 dstep is 0.0001528601 -0.0001802960 -0.0021165217 0.0002608097 0.0019995120 -0.0002097861 0.0025028471 -0.0018834549 -0.0000944381 -0.0002308994 -0.0049299238 -0.0003180201 -0.0007531149 0.0049263564 0.0000999853 -0.0005520071 -0.0387861490 -0.0009755120 0.0074031713 -0.0516692540 0.0000541356 -0.0008232152 0.0990216808 -0.0003883427 -0.0010289300 -0.0502530026 -0.0002127252 -0.0012419705 -0.0309982641 0.0002789864 -0.0019814742 -0.0509911976 0.0001733627 0.0007121996 0.0127534794 -0.0002802769 -0.0006138018 0.0123287920 -0.0005100307 -0.0010897858 0.0130715455 0.0000887048 0.0000424111 0.0925883445 0.0003235767 -0.0025374929 0.0162454842 0.0001488090 -0.0000246767 -0.0031500742 0.0006699906 -0.0004434798 0.0079212587 0.0002587804 -0.0007655823 -0.0019568185 -0.0002466680 0.0016220741 dNewtonStep norm whould be: 0.667792924 +++++++++++++++++++++++++++++++++++++++ Step LA = 30 svd of hessian smallest SVD of hessian is 0.000150987332 Product of SVD of hessian is 1.68798114E-36 vector of singular values of hessian 1.3568982691 1.0968019671 0.8440363964 0.8069946895 0.7550869403 0.6490402584 0.6196109797 0.6087061526 0.5477208699 0.5398692575 0.5216333859 0.5138313248 0.4958604711 0.4836565164 0.4628662047 0.4218823877 0.4143960706 0.4078529454 0.4054188069 0.4010929621 0.3937299572 0.3929639795 0.3882553097 0.3831136305 0.3797688356 0.3800508276 0.3710072290 0.3688454641 0.3612625772 0.3574930620 0.3533119906 0.3469931383 0.3492912820 0.3027514510 0.2802609755 0.2773955349 0.2733079006 0.2690065185 0.2649479878 0.2586152630 0.2368827999 0.2236151402 0.2157486369 0.1978095382 0.2089411557 0.1813877364 0.1137187084 0.1380394926 0.1522275492 0.1431122018 0.0802786941 0.0824933884 0.0608780388 0.0369636273 0.0279286806 0.0161573129 0.0001509873 0.0099590480 0.0083189672 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00725548717 Product of SVD of ginv(i,i) is 8.5411507E-14 vector of singular values 2.6590870903 2.1668082178 1.6576457248 0.7929829401 0.3260510799 6.4846004440 5.8043936242 4.9048060843 4.1078547388 3.8340663395 3.6275910534 3.4547793386 3.2356684748 3.0649798009 3.0161506639 2.9106245221 2.6840675384 2.5580162622 2.3033583448 2.2436499756 1.9606299104 1.7337026945 1.5495937166 1.3761438610 1.1289080000 0.9664117031 0.9140351117 0.8650159530 0.7459459225 0.6709349862 0.6547882151 0.6029505231 0.5185713943 0.5049563920 0.4361515756 0.4216590244 0.4091640748 0.3939231539 0.3024041090 0.2941757625 0.2876634632 0.2589384507 0.2534932446 0.2465565845 0.2441683014 0.2024898223 0.1961864471 0.1747373025 0.1697158642 0.1400385514 0.0909368840 0.0841714593 0.0720648935 0.0497048326 0.0332733964 0.0233395115 0.0072554872 0.0124320768 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 30 ITall = 102+ 1 X is 1.0825712301 1.5040618382 108.6273344615 1.2365424212 120.6256229246 1.0809551060 109.0451659673 -52.8757720740 1.0805561955 113.3675133476 -174.9037614146 1.3482653011 116.7857617437 -115.6137405116 1.4684123233 126.7305872736 172.8421759775 1.5280348547 113.8571344545 76.5818731025 1.2336787440 118.6139768679 123.7908110362 1.0789479912 105.2488530212 -170.3589239362 0.9915678440 117.6521808445 -5.9907053144 1.5340850732 113.0094309696 -52.2332559793 1.0830880096 109.6674282114 -56.2226308785 1.0828999572 109.3174060579 -174.8803034538 1.0782435901 111.8498694620 64.3375518898 1.3419133873 117.5550742000 -58.5756136691 1.4524898727 122.6364150600 182.1965456888 1.0828460330 110.5586552287 120.4245328051 0.9971012670 118.4830717128 2.3702173037 1.0773672140 108.8670085523 0.8119153245 1.0829038390 110.8082218268 told is read -0.0004126055 -0.0007880136 0.0059322625 0.0023226966 -0.0070372442 0.0006934354 -0.0076312488 0.0037536105 0.0002383638 0.0008829762 0.0128192502 -0.0021866381 0.0073554055 -0.0178905300 0.0046887036 -0.0010552329 0.1126748289 0.0037742747 -0.0085223909 -0.1310581842 0.0003504168 -0.0005606063 0.0107295484 -0.0001652443 0.0004100237 -0.1363766650 0.0000458104 0.0011338610 0.0868395187 -0.0011250929 0.0014592195 -0.1336215119 0.0003300331 -0.0003254359 -0.0522669600 0.0008481414 0.0025279318 -0.0509405514 0.0011798490 -0.0020519121 -0.0489380765 -0.0021403163 -0.0024080639 0.0202159095 -0.0023812536 0.0067692996 -0.0425893963 -0.0001273767 0.0004682797 0.0055232073 0.0009421034 -0.0031914754 -0.0098209528 -0.0004707362 0.0041982853 0.0007702509 0.0009973885 -0.0053189515 Cartesian Rs * told = -0.231544078 energy= -492.637153 gradient is 0.0000044000 0.0000073000 0.0000050000 0.0001364000 0.0013391000 -0.0000550000 -0.0000393000 -0.0000794000 -0.0000297000 0.0000558000 -0.0003151000 -0.0007021000 0.0003476000 0.0001194000 -0.0006384000 -0.0017972000 -0.0006572000 -0.0002957000 0.0009770000 -0.0001208000 -0.0000283000 0.0001329000 -0.0000205000 -0.0000810000 -0.0001132000 -0.0000054000 -0.0000243000 -0.0001303000 -0.0006508000 -0.0001676000 -0.0012483000 0.0014286000 -0.0000126000 -0.0000483000 0.0002047000 -0.0000762000 0.0000702000 -0.0000787000 0.0000887000 -0.0003346000 0.0000717000 -0.0000684000 0.0000454000 0.0003478000 0.0001840000 -0.0009691000 0.0005419000 0.0000193000 0.0000991000 -0.0001816000 0.0001375000 -0.0003250000 0.0005142000 0.0000879000 -0.0000602000 0.0000871000 -0.0000866000 0.0002401000 Diag of Hessian is 0.3783395000 0.3340636000 0.2559163000 0.7800742000 0.6728220000 0.3821579000 0.2592889000 0.2017549000 0.3802176000 0.2731088000 0.1921986000 0.5358314000 0.7082195000 0.1718751000 0.3765501000 0.6126240000 0.0883176000 0.3168461000 0.5229096000 0.4372605000 0.8020360000 0.6670257000 0.1440755000 0.3811457000 0.3390247000 0.2701594000 0.5409169000 0.3315179000 0.0406296000 0.3107723000 0.4504491000 0.3226877000 0.3746223000 0.2640414000 0.2088127000 0.3758787000 0.2663016000 0.2122385000 0.3896105000 0.2728794000 0.2100912000 0.5631265000 0.7436179000 0.2282091000 0.3923990000 0.4342008000 0.0536509000 0.3719823000 0.2968007000 0.2099870000 0.5147115000 0.3510364000 0.0755057000 0.3919590000 0.2941707000 0.2186104000 0.3716220000 0.2965404000 PES Cartesian grad norm 0.00372605898 projected Cart. grad norm 0.00364472181 ( point ) in bohr,radian 2.0457637187 2.8422657592 1.8959046440 2.3367271839 2.1053142823 2.0427096859 1.9031971795 -0.9228563172 2.0419558541 1.9786363727 -3.0526465108 2.5478528890 2.0382960619 -2.0178404325 2.7748979204 2.2118660109 3.0166650571 2.8875682077 1.9871818731 1.3366058330 2.3313156167 2.0702044352 2.1605572363 2.0389167875 1.8369390192 -2.9733241328 1.8737921935 2.0534179279 -0.1045575323 2.8990014669 1.9723866562 -0.9116422959 2.0467402907 1.9140577045 -0.9812700230 2.0463849230 1.9079486654 -3.0522370922 2.0375856620 1.9521484900 1.1229021131 2.5358495081 2.0517230972 -1.0223373199 2.7448088409 2.1404092256 3.1799296080 2.0462830210 1.9296125503 2.1018045976 1.8842488505 2.0679197093 0.0413680959 2.0359295507 1.9000877460 0.0141705957 2.0463922586 1.9339683092 ginv I,I is 2.0000000921 1.9999999071 0.8353175805 2.0000000756 0.7672573976 1.9999998619 0.8392894494 1.7445115215 2.0000000561 0.8639153499 1.0680982093 1.9999999258 0.6801263161 1.1278154140 1.9999999640 0.7370111814 0.7485016044 2.0000001194 0.6005569031 1.4691992855 1.9999999005 0.7501288617 0.9812417093 2.0000000927 0.8338074943 1.0551052841 1.9999999841 1.0721393735 2.1644860333 1.9999999509 0.5948956162 1.6461673565 2.0000002067 0.8288448234 1.3393018790 1.9999999015 0.8270888551 0.8389695614 1.9999998740 0.8457131100 1.3570138818 1.9999999197 0.6772325575 1.3029036208 2.0000000846 0.7314444872 0.6882494285 2.0000000908 0.8681470106 1.2380532536 1.9999999580 1.0739504519 2.2209271194 1.9999998843 0.8637059899 1.9400521247 1.7474052285 0.8658397404 gmat I,I is 0.5850414849 0.8635353603 1.8059350941 0.6199362030 1.8944595776 0.8540934592 2.7857354170 2.0640234860 0.8017253676 2.7369016617 1.6934406115 1.4578524707 18.1786614975 3.1369703319 2.2954943166 24.3300151949 15.2867085342 4.6699523974 73.6427671827 33.6037025789 0.9424490069 4.7743316911 3.6372179490 0.9460738975 3.7142437687 3.3942011783 0.9394996380 3.1449728941 2.4580578309 2.8131379155 29.0468559701 26.2013603055 0.9242327387 3.6089752626 3.1741803333 0.9096462356 3.6038228890 3.2453281484 0.8771769179 3.9028764331 3.1999174753 2.7290503102 49.5021758082 21.0307997042 3.1815604101 19.1492594127 17.9468137153 0.8483680446 3.6866366102 3.0884382235 0.9202920226 3.3750232144 2.4990374798 0.8508076397 3.7575862459 3.1274636767 1.1336722581 3.9001647807 ginv*gmat I,I is 1.0000000000 0.9999999999 1.0000000000 1.0000000000 0.9999999999 1.0000000000 1.0000000001 0.9999999997 0.9999999999 0.9999999998 0.9999999999 1.0000000002 0.9999999997 0.9999999997 0.9999999996 1.0000000015 0.9999999997 0.9999999999 1.0000000014 0.9999999971 1.0000000001 1.0000000002 0.9999999999 1.0000000000 0.9999999996 1.0000000001 1.0000000002 1.0000000000 1.0000000000 1.0000000000 0.9999999987 0.9999999979 1.0000000000 1.0000000000 1.0000000003 1.0000000000 1.0000000003 0.9999999999 1.0000000000 1.0000000001 1.0000000000 0.9999999997 0.9999999997 0.9999999999 0.9999999998 0.9999999992 1.0000000007 1.0000000000 1.0000000003 1.0000000001 1.0000000000 0.9999999999 1.0000000001 1.0000000000 0.9999999997 0.9999999999 1.0000000000 0.9999999998 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000002 0.0000000002 0.0000000000 0.0000000002 -0.0000000001 0.0000000003 0.0000000014 -0.0000000003 0.0000000001 -0.0000000016 0.9999999997 -0.0000000002 0.0000000006 -0.0000000011 0.0000000001 0.0000000001 0.0000000004 0.0000000001 -0.0000000001 -0.0000000001 0.0000000001 0.0000000001 0.0000000002 -0.0000000001 0.0000000001 0.0000000007 -0.0000000001 0.0000000000 0.0000000000 0.0000000000 -0.0000000001 -0.0000000002 0.0000000000 -0.0000000003 0.0000000000 0.0000000000 -0.0000000013 0.0000000008 -0.0000000001 0.0000000008 0.0000000008 0.0000000000 -0.0000000002 0.0000000003 -0.0000000001 -0.0000000002 0.0000000002 -0.0000000001 0.0000000000 0.0000000003 -0.0000000001 0.0000000001 PES full grad-metric norm 0.00176669792 metric norm of rsel befor normalization 2.29708515 rgeq(I,I) is -0.1133303366 -0.1287324078 0.0210148926 -0.2577210606 -0.0717474023 -0.1247884163 0.1266520524 -0.0471605352 -0.1185221869 -0.0224036874 -0.0175132098 -0.1832666086 0.1784880989 -0.0049002475 -0.0868890600 -0.0079644707 -0.0159032898 -0.0899665098 -0.0090372009 -0.0666113756 -0.1708642990 -0.0371321827 0.0069111816 -0.1225460260 -0.0007843000 0.0001928510 -0.1719459132 0.0028673998 0.0005838655 -0.0827285006 -0.0278473357 0.0872088590 -0.1093958720 0.0452647764 -0.0758223768 -0.1090506830 0.0053976259 -0.0770031937 -0.1126279098 -0.0488736349 -0.0050675104 -0.1098218606 0.0570294128 0.0065817990 -0.0957257692 0.0031086002 -0.0233006806 -0.1230778454 -0.0439319014 0.0082639252 -0.1617286781 0.0001193001 0.0014081374 -0.1240962823 -0.0389058148 -0.1053690714 -0.1111806239 projected rgnorm 0.00203791817 tang is 0.0005447068 0.0005301710 -0.0066098252 -0.0019152197 0.0098802067 -0.0008402365 0.0095466584 -0.0049062669 -0.0002462317 -0.0021575600 -0.0150344308 0.0017324945 -0.0071867598 0.0213931937 -0.0054851333 -0.0053181202 -0.1290496963 -0.0052237754 0.0087798985 0.1197571567 -0.0003129858 0.0011059115 0.0071855148 -0.0001144868 0.0009212263 0.1298305448 -0.0001066396 0.0013174622 -0.1025048067 0.0015921307 -0.0050605258 0.1284076624 -0.0002288365 0.0001730652 0.0562160868 -0.0010503399 -0.0014540513 0.0535349393 -0.0009953631 -0.0001573185 0.0530178809 0.0021686904 0.0007274923 -0.0035708109 0.0025609587 -0.0087350004 0.0431560647 0.0000424058 0.0003003804 -0.0064908449 -0.0003793689 0.0023646796 0.0114936217 0.0006787089 -0.0048076602 -0.0013539568 -0.0010291968 0.0059279968 tang*gmat*told is -0.985826138 tcov is 0.0012331835 -0.0019703446 0.0048823630 -0.0019528379 -0.0137706800 0.2406128313 -0.4116290776 -0.4463006338 0.0072192042 0.1422613564 0.5340438306 0.2769131742 1.5022237992 -0.6023640256 -0.0526634215 -1.3183956257 2.5401712810 -0.5780213122 -6.4477219611 -1.1682467570 -0.0193837876 0.0285629438 -0.0428183806 0.0482292685 0.1314181009 0.0480110154 -0.0314790605 0.1136752614 0.4785533041 0.3275316327 1.9826468304 -1.8547745133 0.0487954154 0.1391523521 -0.6094621270 0.1506336180 -0.0279732566 -0.0489623447 -0.1074560057 0.3703169390 -0.1037157917 0.1337636878 -3.5050201345 1.1233055445 -0.3217684010 1.6389034321 -2.1004787535 -0.0574721721 -0.0044046321 0.2438631961 0.0663062795 -0.1812405512 -0.1679731407 -0.1330109766 0.0578591101 -0.3849872472 0.1624183084 -0.5675247801 delta von pred-step 0.0210558051 step-norm of corrector 0.0832754329 dstep is -0.0000416438 0.0002432138 0.0004795855 -0.0003730678 -0.0003970733 0.0000497226 -0.0005146972 0.0002225286 0.0000355931 0.0000752480 0.0009384806 0.0006143678 -0.0007260304 -0.0013292917 0.0000712999 0.0021220691 0.0081810818 0.0004137245 -0.0016899093 0.0043276391 -0.0000155501 -0.0003605303 -0.0143739443 0.0001443502 -0.0006372717 0.0017966765 0.0000279650 -0.0008517117 0.0059847137 -0.0002321588 0.0015440223 0.0010552656 -0.0000349049 -0.0003098566 0.0002541868 0.0000772142 -0.0002052960 0.0007404419 -0.0000360269 0.0013240268 -0.0001737946 0.0001294577 0.0010992805 -0.0124069543 0.0000624571 0.0004089416 -0.0042080991 -0.0000715267 0.0001127066 0.0001392740 -0.0003714786 0.0007562044 -0.0020412929 -0.0000792354 0.0000203305 -0.0001062502 0.0000631488 -0.0004384436 dNewtonStep norm whould be: 0.25073375 +++++++++++++++++++++++++++++++++++++++ Step LA = 30 svd of hessian smallest SVD of hessian is 0.000153602179 Product of SVD of hessian is 1.50793135E-36 vector of singular values of hessian 1.3190567005 1.0964148312 0.8383134527 0.8068639903 0.7484416895 0.6465859708 0.6189396673 0.6066371027 0.5472592102 0.5397688482 0.5207162143 0.5146108341 0.4959237759 0.4840868486 0.4631100505 0.4216982389 0.4143160701 0.4077971636 0.4054974751 0.4009222871 0.3937441743 0.3930168488 0.3877526549 0.3828794878 0.3793725759 0.3801057427 0.3705688789 0.3678195948 0.3607727431 0.3571696507 0.3532557764 0.3464537200 0.3490064840 0.3023535581 0.2802979270 0.2772819108 0.2730459101 0.2687667389 0.2649428606 0.2585192111 0.2367698573 0.2230247601 0.2157343621 0.1979116903 0.2089135897 0.1813940277 0.1520899776 0.1381245082 0.1131515932 0.1429763309 0.0799680249 0.0824726108 0.0605681573 0.0366684355 0.0278825555 0.0158306099 0.0001536022 0.0098309052 0.0082645356 gmat calculated by svd of ginv smallest SVD of ginv(i,j) is 0.00728904969 Product of SVD of ginv(i,i) is 8.69329017E-14 vector of singular values 2.6589922705 2.1668492196 1.6577408266 0.7930465070 0.3260553695 6.4979561149 5.8015923290 4.9107672189 4.1059171116 3.8355126369 3.6272898263 3.4552126529 3.2344953486 3.0663564208 3.0157469373 2.9125204069 2.6843199858 2.5592082438 2.3035170925 2.2449066734 1.9607148584 1.7343514370 1.5489393453 1.3763964348 1.1292996450 0.9668414335 0.9140099567 0.8658990701 0.7460107939 0.6711310037 0.6547718432 0.6042270086 0.5188505234 0.5049029160 0.4364184148 0.4221821099 0.4097487275 0.3941498234 0.3021896729 0.2938800492 0.2878980901 0.2589668459 0.2534705833 0.2467683426 0.2440669431 0.2025573261 0.1962171299 0.1746247974 0.1695705285 0.1400411395 0.0909738689 0.0841888827 0.0723316341 0.0496729584 0.0332397298 0.0233328394 0.0072890497 0.0124161603 NO svd threshold for gmat !!! IFLAG is 1 L= 30 LA= 30 ITall = 102+ 2 X is 1.0825491931 1.5041905414 108.6548126854 1.2363450023 120.6028722997 1.0809814181 109.0156759885 -52.8630221237 1.0805750306 113.3718247391 -174.8499904378 1.3485904105 116.7441632647 -115.6899033153 1.4684500536 126.8521728768 173.3109174353 1.5282537882 113.7603097851 76.8298285570 1.2336705153 118.5933200037 122.9672446922 1.0790243780 105.2123400408 -170.2559819532 0.9915826424 117.6033813577 -5.6478064762 1.5339622201 113.0978969293 -52.1727937118 1.0830695387 109.6496747337 -56.2080670480 1.0829408172 109.3056434620 -174.8378792570 1.0782245255 111.9257306079 64.3275941929 1.3419818934 117.6180583356 -59.2864797880 1.4525229236 122.6598456857 181.9554393718 1.0828081827 110.5651128434 120.4325126193 0.9969046890 118.5263990321 2.2532598348 1.0773252844 108.8681734055 0.8058276368 1.0829372559 110.7831008596 told is read -0.0005447068 -0.0005301710 0.0066098252 0.0019152197 -0.0098802067 0.0008402365 -0.0095466584 0.0049062669 0.0002462317 0.0021575600 0.0150344308 -0.0017324945 0.0071867598 -0.0213931937 0.0054851333 0.0053181202 0.1290496963 0.0052237754 -0.0087798985 -0.1197571567 0.0003129858 -0.0011059115 -0.0071855148 0.0001144868 -0.0009212263 -0.1298305448 0.0001066396 -0.0013174622 0.1025048067 -0.0015921307 0.0050605258 -0.1284076624 0.0002288365 -0.0001730652 -0.0562160868 0.0010503399 0.0014540513 -0.0535349393 0.0009953631 0.0001573185 -0.0530178809 -0.0021686904 -0.0007274923 0.0035708109 -0.0025609587 0.0087350004 -0.0431560647 -0.0000424058 -0.0003003804 0.0064908449 0.0003793689 -0.0023646796 -0.0114936217 -0.0006787089 0.0048076602 0.0013539568 0.0010291968 -0.0059279968 Cartesian Rs * told = -0.218345765 energy= -492.637164 gradient is 0.0000001000 -0.0000030000 0.0000000000 0.0000061000 0.0000394000 -0.0000449000 -0.0000250000 -0.0000646000 -0.0000153000 0.0000182000 -0.0002407000 -0.0002017000 -0.0008672000 0.0004978000 0.0000016000 0.0007542000 -0.0001147000 0.0002511000 0.0024506000 0.0013600000 0.0000083000 -0.0000585000 0.0000067000 -0.0000331000 -0.0000964000 0.0000234000 -0.0000152000 -0.0001061000 -0.0005057000 -0.0000878000 -0.0008646000 0.0009162000 -0.0000233000 -0.0000163000 0.0002337000 -0.0000641000 0.0000345000 -0.0000438000 0.0000614000 -0.0001487000 0.0000143000 -0.0001002000 0.0018366000 -0.0004796000 0.0001562000 -0.0008850000 0.0004420000 0.0000031000 0.0000845000 -0.0001457000 -0.0000375000 0.0000807000 0.0000359000 0.0000742000 -0.0000269000 0.0000639000 -0.0000546000 0.0001847000 Diag of Hessian is 0.3783827000 0.3339408000 0.2559000000 0.7810926000 0.6685573000 0.3820957000 0.2593096000 0.2018619000 0.3801680000 0.2731779000 0.1921985000 0.5345875000 0.7044548000 0.1702705000 0.3755762000 0.5996078000 0.0866199000 0.3156454000 0.5092245000 0.4296609000 0.8021787000 0.6681735000 0.1439411000 0.3809331000 0.3395184000 0.2708700000 0.5408394000 0.3320418000 0.0406953000 0.3108247000 0.4489740000 0.3221994000 0.3746755000 0.2640882000 0.2088666000 0.3757502000 0.2664685000 0.2122299000 0.3896380000 0.2726509000 0.2096896000 0.5628863000 0.7331704000 0.2254975000 0.3923492000 0.4343551000 0.0535594000 0.3720721000 0.2968012000 0.2099362000 0.5159264000 0.3493965000 0.0742395000 0.3920755000 0.2940516000 0.2185386000 0.3715656000 0.2966918000 PES Cartesian grad norm 0.0040340709 projected Cart. grad norm 0.00381414817 ( point ) in bohr,radian 2.0457220748 2.8425089731 1.8963842295 2.3363541161 2.1049172090 2.0427594085 1.9026824823 -0.9226337886 2.0419914472 1.9787116207 -3.0517080302 2.5484672569 2.0375700315 -2.0191697242 2.7749692203 2.2139880800 3.0248461389 2.8879819322 1.9854919638 1.3409334721 2.3313000667 2.0698439049 2.1461832920 2.0390611377 1.8363017474 -2.9715274563 1.8738201584 2.0525662162 -0.0985728185 2.8987693081 1.9739306785 -0.9105870302 2.0467053857 1.9137478478 -0.9810158362 2.0464621373 1.9077433694 -3.0514966502 2.0375496351 1.9534725168 1.1227283186 2.5359789659 2.0528223778 -1.0347442742 2.7448712981 2.1408181672 3.1757215090 2.0462114943 1.9297252570 2.1019438717 1.8838773718 2.0686759136 0.0393268030 2.0358503152 1.9001080766 0.0140643455 2.0464554074 1.9335298656 ginv I,I is 1.9999998682 2.0000000175 0.8354437425 2.0000001037 0.7672404613 2.0000001092 0.8390437588 1.7430996109 2.0000000594 0.8638659213 1.0680421503 2.0000000286 0.6797157939 1.1268664046 1.9999998583 0.7372848078 0.7498372781 2.0000001246 0.6000720272 1.4694545012 1.9999999846 0.7499515104 0.9849920726 1.9999999402 0.8334997544 1.0575067925 2.0000000964 1.0716079834 2.1603447676 1.9999999183 0.5952789475 1.6541069430 1.9999999991 0.8288117832 1.3409130451 1.9999999690 0.8270302637 0.8391743123 1.9999998851 0.8461965861 1.3608106757 1.9999998479 0.6773736624 1.2981380325 2.0000001558 0.7314882402 0.6885093411 1.9999999688 0.8682073394 1.2385429115 1.9999998575 1.0744482070 2.2259382343 2.0000000176 0.8637403113 1.9410915290 1.7567214620 0.8661541339 gmat I,I is 0.5850902827 0.8635618070 1.8055454377 0.6198751598 1.8946636713 0.8540518171 2.7852399717 2.0658956516 0.8015379148 2.7362056583 1.6955704594 1.4546892760 18.1125744318 3.1343255348 2.2955910861 24.3179804760 15.3254347511 4.6717739956 73.6992735977 33.5056446031 0.9425063941 4.7742946414 3.6399455053 0.9460455679 3.7158399539 3.3970058890 0.9393105561 3.1461776650 2.4609480025 2.8143255440 28.9831526757 26.1241793675 0.9241664230 3.6091159256 3.1727161420 0.9093090937 3.6050576628 3.2455300315 0.8768938483 3.9010480769 3.1955928088 2.7280135357 49.2346668096 21.0346735175 3.1814544526 19.0466273896 18.0156039881 0.8489948286 3.6835126669 3.0859915523 0.9201637681 3.3731036029 2.4949147293 0.8501352266 3.7574474879 3.1282209005 1.1218973249 3.8952791615 ginv*gmat I,I is 1.0000000000 0.9999999999 1.0000000000 1.0000000001 1.0000000000 0.9999999999 1.0000000000 1.0000000001 0.9999999999 0.9999999998 1.0000000000 0.9999999999 1.0000000003 1.0000000001 0.9999999999 1.0000000002 1.0000000002 1.0000000001 1.0000000012 1.0000000020 0.9999999999 1.0000000001 1.0000000003 1.0000000000 0.9999999998 1.0000000001 1.0000000001 0.9999999998 1.0000000001 0.9999999998 0.9999999984 1.0000000016 1.0000000000 0.9999999998 1.0000000001 1.0000000000 1.0000000000 0.9999999999 1.0000000000 1.0000000002 1.0000000001 0.9999999999 1.0000000019 1.0000000000 1.0000000001 0.9999999991 1.0000000017 1.0000000000 0.9999999998 0.9999999999 1.0000000000 1.0000000000 1.0000000003 1.0000000000 0.9999999998 1.0000000001 1.0000000000 0.9999999996 ginv*gmat 17,I is 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000001 -0.0000000002 0.0000000002 -0.0000000002 0.0000000002 0.0000000000 0.0000000002 0.0000000015 -0.0000000001 -0.0000000005 -0.0000000021 1.0000000002 0.0000000001 -0.0000000038 0.0000000014 0.0000000001 0.0000000004 0.0000000003 0.0000000001 0.0000000002 -0.0000000001 -0.0000000001 0.0000000003 -0.0000000001 0.0000000001 -0.0000000022 -0.0000000018 0.0000000003 -0.0000000001 0.0000000002 0.0000000000 0.0000000005 0.0000000004 -0.0000000001 0.0000000000 -0.0000000003 0.0000000000 -0.0000000008 0.0000000018 0.0000000000 0.0000000007 -0.0000000016 -0.0000000001 0.0000000002 0.0000000002 0.0000000000 0.0000000000 0.0000000001 0.0000000000 0.0000000000 -0.0000000002 0.0000000002 -0.0000000003 PES full grad-metric norm 0.000576938141 metric norm of rsel befor normalization 2.28710154 rgeq(I,I) is -0.1135230705 -0.1286740011 0.0209779734 -0.2580843083 -0.0722449283 -0.1248092062 0.1265867596 -0.0472455041 -0.1184781200 -0.0223019417 -0.0174432090 -0.1829223748 0.1772017921 -0.0044677976 -0.0870853615 -0.0082296075 -0.0162045152 -0.0898270792 -0.0081483752 -0.0675748551 -0.1707788478 -0.0379194388 0.0065162091 -0.1224773369 -0.0007880128 0.0001151813 -0.1719546097 0.0025530537 0.0005186591 -0.0828021632 -0.0277064284 0.0871122423 -0.1094296874 0.0453705874 -0.0758214705 -0.1090284933 0.0054144073 -0.0769376030 -0.1126516468 -0.0490343265 -0.0050491125 -0.1097545101 0.0571269486 0.0063840519 -0.0957438867 0.0026272763 -0.0232857637 -0.1231038236 -0.0439311817 0.0084019926 -0.1621244060 0.0006409004 0.0015550218 -0.1241293509 -0.0389371092 -0.1050458121 -0.1121638816 projected rgnorm 6.5318223E-05 tang is 0.0005241190 0.0005345676 -0.0065299930 -0.0019189392 0.0094633538 -0.0008167733 0.0092501075 -0.0047787411 -0.0002471919 -0.0019523776 -0.0147793072 0.0017076213 -0.0070885119 0.0207710610 -0.0054065688 -0.0046191617 -0.1272142728 -0.0050222413 0.0087612724 0.1220758000 -0.0003209901 0.0010572915 0.0057160041 -0.0000817282 0.0008369279 0.1316427350 -0.0000988646 0.0010795236 -0.1008692465 0.0015023371 -0.0047663927 0.1301329339 -0.0002356311 0.0001844475 0.0556031894 -0.0010214197 -0.0015771254 0.0530703416 -0.0010329445 0.0000065860 0.0524650794 0.0021761070 0.0009333582 -0.0048029575 0.0025253119 -0.0084320835 0.0430951236 0.0000610598 0.0001773068 -0.0063331804 -0.0004450002 0.0024964568 0.0106987341 0.0006463036 -0.0047070757 -0.0012375149 -0.0010185556 0.0058442836 tang*gmat*told is -0.999082128 tcov is 0.0012464975 -0.0017625871 0.0050277556 -0.0017968142 -0.0130378383 0.2393014685 -0.4052857372 -0.4391523036 0.0077778303 0.1392604578 0.5355523950 0.2762059722 1.5031678088 -0.6083449904 -0.0619440059 -1.3628565939 2.5206103916 -0.5851485706 -6.4759761664 -1.1908730594 -0.0187459450 0.0262114381 -0.0348531023 0.0497615248 0.1333168244 0.0494075603 -0.0304765023 0.1163651545 0.4841979809 0.3263185841 1.9644701660 -1.8407725139 0.0487813087 0.1389059502 -0.6042572984 0.1498984938 -0.0250175597 -0.0478855202 -0.1068441137 0.3661393838 -0.1023403259 0.1276685059 -3.5154683117 1.1667622212 -0.3248341213 1.6310600222 -2.1191972080 -0.0611209912 -0.0022558121 0.2504241037 0.0660825952 -0.1843282980 -0.1568416111 -0.1322432368 0.0543835788 -0.3865635255 0.1611396681 -0.5674694371 Convergence (no ERROR) - go to next Pred, LA= 30 Energy at pes(x*) = -4.92637164E+02 ch2 1.08254919 cc3 1.50419054 cch3 108.654813 oc4 1.236345 occ4 120.602872 hc5 1.08098142 hcc5 109.015676 dih5 -52.8630221 hc6 1.08057503 hcc6 113.371825 dih6 -174.84999 nc7 1.34859041 ncc7 116.744163 dih7 -115.689903 cn8 1.46845005 cnc8 126.852173 dih8 173.310917 cc9 1.52825379 ccn9 113.76031 dih9 76.8298286 oc10 1.23367052 occ10 118.59332 dih10 122.967245 hc11 1.07902438 hcn11 105.21234 dih11 -170.255982 hn12 0.991582642 hnc12 117.603381 dih12 -5.64780648 cc13 1.53396222 ccn13 113.097897 dih13 -52.1727937 hc14 1.08306954 hcc14 109.649675 dih14 -56.208067 hc15 1.08294082 hcc15 109.305643 dih15 -174.837879 hc16 1.07822453 hcc16 111.925731 dih16 64.3275942 nc17 1.34198189 ncc17 117.618058 dih17 -59.2864798 cn18 1.45252292 cnc18 122.659846 dih18 181.955439 hc19 1.08280818 hcn19 110.565113 dih19 120.432513 hn20 0.996904689 hnc20 118.526399 dih20 2.25325983 hc21 1.07732528 hcn21 108.868173 dih21 0.805827637 hc22 1.08293726 hcn22 110.783101 new step of NewtonTrajectory: Predictor energy before predictor -492.637164 in a.u. absolute in kcal to global Min: 0.000880285035 --- Sum of Gradient Calculations -- >> 102 Exit-Status Predictor 10