Chain from MIn1 to Min2 for 22 atoms, TEST Nodes L+1 = 26 threshold eps = 0.100000001 first point 1 4.2269098 1.40948264 -3.55736634 6 5.68259008 -0.333253358 0.188262253 1 3.6653448 -2.25557493 -2.49802199 6 -2.41410786 2.2059156 -4.32933185 1 1.20384763 -2.16316218 4.84079922 8 -4.93793047 1.06228229 -1.47145304 7 -2.6983815 -1.68121551 4.19940945 6 -2.63022903 4.16187265 -0.911830451 1 -2.85510515 -1.57215898 -3.50055167 6 -0.631171921 -4.25693295 2.10489984 1 -0.411570534 1.43535636 4.79000495 6 0.85168129 3.41328743 -2.57512642 8 0.766825476 -0.146215766 -4.05939568 7 2.87273326 -2.68798157 1.2980418 6 3.03980644 0.757492175 3.03352268 1 -3.16609139 1.51926749 1.97912693 1 -3.30051369 -1.9818111 0.35970316 1 0.10381941 -2.65626221 -1.2999907 1 0.28400624 3.05177691 1.35113365 1 2.23989906 0.563397966 -0.60722964 1 -1.32646064 0.782214066 -1.17679458 1 -0.146089334 -0.653814201 1.83024759 25 1 0.100000001 0 66 25 1 0.100000001 1 0 predictor step to LA+1 = 2 energy before predictor -86.5689791 guess point of predictor ar 4.22307122 1.48117344 -3.42265456 ar 5.67940235 -0.347242716 0.168902628 ar 3.64998359 -2.28091888 -2.51126691 ar -2.4248708 2.20477389 -4.32984971 ar 1.21597393 -2.16155096 4.8310949 ar -4.94102626 1.06883445 -1.46213293 ar -2.68618605 -1.67152691 4.2033593 ar -2.62455793 4.16306093 -0.91381252 ar -2.87370925 -1.5726717 -3.4946939 ar -0.634653416 -4.25563453 2.10664536 ar -0.390650136 1.43942921 4.77961786 ar 0.850187221 3.40580613 -2.58483716 ar 0.747558448 -0.157777138 -4.0706104 ar 2.8693632 -2.69797245 1.28565447 ar 3.05020621 0.752203121 3.01045558 ar -3.15486707 1.52572775 1.98037788 ar -3.30425431 -1.97655332 0.36728972 ar 0.0900874756 -2.66330933 -1.30394701 ar 0.296352888 3.04709417 1.33656291 ar 2.23637063 0.547092054 -0.629380695 ar -1.33017176 0.779983235 -1.1809603 ar -0.1412904 -0.654972748 1.82274217 Node 2 ITall 1 25 2 0.100000001 1 0 L= 25 LA= 2 ITall = 1+ 0 Conjugate Gradient Minimization Routine n = 67 method = 3 irest = 1 energy= -86.4888658 PES full gradient norm 2.02964239 projected grad norm 1.74545486 lambda guess 2.0296221 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.649E+01 GNORM= 1.743E+00 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 0.573704132 NFUN= 1 at IFLAG 1: lambda is after CG+ 2.0296221 L= 25 LA= 2 ITall = 1+ 0 energy= -85.9278785 PES full gradient norm 8.4552464 projected grad norm 8.44307776 lambda guess 8.45516185 C(x) = -2.78043622E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 2 ITall = 1+ 0 energy= -86.5208956 PES full gradient norm 0.936868145 projected grad norm 0.733041055 lambda guess 0.936858776 C(x) = 6.43778789E-12 step = 0.0225054276 NFUN= 3 at IFLAG 2: lambda is after CG+ 0.936858776 1 3 -8.652E+01 8.138E-01 2.3E-02 1.2E-01 step = 0.131300467 NFUN= 3 at IFLAG 1: lambda is after CG+ 0.936858776 L= 25 LA= 2 ITall = 1+ 0 energy= -86.4510275 PES full gradient norm 3.27204205 projected grad norm 3.2453464 lambda guess 3.27200933 C(x) = -1.27377202E-11 step = 0.120002308 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 2 ITall = 1+ 0 energy= -86.5280512 PES full gradient norm 0.736708655 projected grad norm 0.49781898 lambda guess 0.736701288 C(x) = 2.16181635E-11 step = 0.0280012213 NFUN= 5 at IFLAG 2: lambda is after CG+ 0.736701288 step = 0.0602138062 NFUN= 5 at IFLAG 1: lambda is after CG+ 0.736701288 L= 25 LA= 2 ITall = 1+ 0 energy= -86.5292574 PES full gradient norm 0.973425863 projected grad norm 0.877250514 lambda guess 0.973416129 C(x) = 1.54273413E-11 step = 0.0602138062 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 2 ITall = 1+ 0 energy= -86.5319676 PES full gradient norm 0.616003832 projected grad norm 0.390897759 lambda guess 0.615997672 C(x) = -1.7617392E-12 step = 0.032851158 NFUN= 7 at IFLAG 2: lambda is after CG+ 0.615997672 step = 0.0535656864 NFUN= 7 at IFLAG 1: lambda is after CG+ 0.615997672 L= 25 LA= 2 ITall = 1+ 0 energy= -86.5333564 PES full gradient norm 0.677337678 projected grad norm 0.527564132 lambda guess 0.677330905 C(x) = 1.77627991E-11 step = 0.0535656864 NFUN= 7 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 2 ITall = 1+ 0 energy= -86.5343398 PES full gradient norm 0.516170998 projected grad norm 0.261784892 lambda guess 0.516165837 C(x) = -1.64219677E-11 step = 0.0325454691 NFUN= 9 at IFLAG 2: lambda is after CG+ 0.516165837 step = 0.0756749063 NFUN= 9 at IFLAG 1: lambda is after CG+ 0.516165837 L= 25 LA= 2 ITall = 1+ 0 energy= -86.5359211 PES full gradient norm 0.525261603 projected grad norm 0.343960049 lambda guess 0.525256351 C(x) = -2.86537274E-11 step = 0.0756749063 NFUN= 9 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 2 ITall = 1+ 0 energy= -86.536121 PES full gradient norm 0.474193096 projected grad norm 0.240026975 lambda guess 0.474188354 C(x) = 1.79524024E-11 step = 0.0566746999 NFUN= 11 at IFLAG 2: lambda is after CG+ 0.474188354 finish = true 5 0 -8.654E+01 2.487E-01 5.7E-02 8.9E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.474188354 ICALL= 10 under succsessful IFLAG= 0 L= 25 LA= 2 ITall = 1 + 11 f(x*) = -8.65361210E+01 4.2573404328 1.5008862435 -3.4302453861 5.6696679587 -0.3517977299 0.1523160784 3.6444400426 -2.2620230506 -2.5253815047 -2.4244703464 2.1992125756 -4.3371865388 1.2201483167 -2.1587862318 4.8333402295 -4.9455988455 1.0576077830 -1.4687639850 -2.6906259395 -1.6625719808 4.2153504131 -2.6344955553 4.1609725544 -0.9196450051 -2.8740153518 -1.5805938313 -3.4953769113 -0.6410904473 -4.2561989148 2.1125886297 -0.3833630273 1.4503978433 4.7784136291 0.8467439340 3.4003123686 -2.5748096386 0.7775465672 -0.1399605707 -4.0655883877 2.8668048502 -2.7094227455 1.2882139239 3.0573285499 0.7484962136 3.0114262698 -3.1569247199 1.5294354040 1.9779190482 -3.3076809734 -1.9780464987 0.3690964201 0.0816870963 -2.6690612111 -1.3042632934 0.2966388751 3.0500070160 1.3310488344 2.2159438239 0.5294548052 -0.6074468181 -1.3387463861 0.7753240714 -1.1822845447 -0.1505947332 -0.6571979445 1.8308580039 C(x)= 1.79522229E-11 new step: at the end of frame of CGFAM L= 25 LA= 2 ITall = 1 + 11 25 2 0.100000001 1 11 predictor step to LA+1 = 3 energy before predictor -86.536121 guess point of predictor ar 4.25201189 1.57171996 -3.29520357 ar 5.66690347 -0.365589044 0.133677608 ar 3.62931985 -2.28818856 -2.53801275 ar -2.4352507 2.19831265 -4.33738541 ar 1.23209312 -2.15729522 4.82353828 ar -4.94849582 1.06464807 -1.45915557 ar -2.67823745 -1.65327272 4.21877891 ar -2.62839238 4.16225164 -0.921373488 ar -2.89260615 -1.5807621 -3.48948945 ar -0.644292071 -4.25487596 2.11407575 ar -0.36275946 1.4539938 4.7680789 ar 0.845399573 3.39306993 -2.58495635 ar 0.756975707 -0.152296576 -4.07702145 ar 2.86354602 -2.71891578 1.27571532 ar 3.06741866 0.743368329 2.98831697 ar -3.14561093 1.53573446 1.97927691 ar -3.3112726 -1.9727238 0.376604428 ar 0.0683203962 -2.67585825 -1.30820586 ar 0.308973089 3.04519763 1.31671784 ar 2.21330351 0.51391573 -0.63055152 ar -1.34208469 0.773295813 -1.18639268 ar -0.145391263 -0.658259744 1.82299972 Node 3 ITall 12 25 3 0.100000001 12 0 L= 25 LA= 3 ITall = 12+ 0 energy= -86.3688644 PES full gradient norm 2.70097017 projected grad norm 2.2247351 lambda guess 2.70094316 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.637E+01 GNORM= 2.216E+00 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 0.451191236 NFUN= 1 at IFLAG 1: lambda is after CG+ 2.70094316 L= 25 LA= 3 ITall = 12+ 0 energy= -85.3323836 PES full gradient norm 12.1517021 projected grad norm 12.145933 lambda guess 12.1515806 C(x) = 1.17631173E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 3 ITall = 12+ 0 energy= -86.4139269 PES full gradient norm 1.32037054 projected grad norm 0.926838653 lambda guess 1.32035734 C(x) = -4.25207156E-11 step = 0.0202714266 NFUN= 3 at IFLAG 2: lambda is after CG+ 1.32035734 1 3 -8.641E+01 1.002E+00 2.0E-02 1.6E-01 step = 0.12476264 NFUN= 3 at IFLAG 1: lambda is after CG+ 1.32035734 L= 25 LA= 3 ITall = 12+ 0 energy= -86.284106 PES full gradient norm 4.44709036 projected grad norm 4.39903423 lambda guess 4.44704589 C(x) = -4.53313685E-11 step = 0.120002308 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 3 ITall = 12+ 0 energy= -86.4237004 PES full gradient norm 1.05457231 projected grad norm 0.588116262 lambda guess 1.05456176 C(x) = -1.77819333E-11 step = 0.0249957374 NFUN= 5 at IFLAG 2: lambda is after CG+ 1.05456176 step = 0.0608972985 NFUN= 5 at IFLAG 1: lambda is after CG+ 1.05456176 L= 25 LA= 3 ITall = 12+ 0 energy= -86.4261475 PES full gradient norm 1.27147415 projected grad norm 1.01757498 lambda guess 1.27146143 C(x) = 3.12027132E-12 step = 0.0608972985 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 3 ITall = 12+ 0 energy= -86.4293157 PES full gradient norm 0.952208067 projected grad norm 0.500631794 lambda guess 0.952198545 C(x) = -7.89962337E-12 step = 0.0347293171 NFUN= 7 at IFLAG 2: lambda is after CG+ 0.952198545 step = 0.0482445337 NFUN= 7 at IFLAG 1: lambda is after CG+ 0.952198545 L= 25 LA= 3 ITall = 12+ 0 energy= -86.4328694 PES full gradient norm 0.901959227 projected grad norm 0.495948023 lambda guess 0.901950208 C(x) = -3.05361064E-11 step = 0.0482445337 NFUN= 7 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 3 ITall = 12+ 0 energy= -86.4334112 PES full gradient norm 0.834821846 projected grad norm 0.326581552 lambda guess 0.834813498 C(x) = -1.53316235E-11 step = 0.0353525441 NFUN= 9 at IFLAG 2: lambda is after CG+ 0.834813498 step = 0.0909752666 NFUN= 9 at IFLAG 1: lambda is after CG+ 0.834813498 L= 25 LA= 3 ITall = 12+ 0 energy= -86.4340794 PES full gradient norm 0.891316955 projected grad norm 0.587154808 lambda guess 0.891308042 C(x) = 1.10660716E-11 step = 0.0909752666 NFUN= 9 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 3 ITall = 12+ 0 energy= -86.4356446 PES full gradient norm 0.769063215 projected grad norm 0.284314091 lambda guess 0.769055525 C(x) = -6.83760275E-12 step = 0.0495195169 NFUN= 11 at IFLAG 2: lambda is after CG+ 0.769055525 finish = true 5 0 -8.644E+01 2.895E-01 5.0E-02 7.1E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.769055525 ICALL= 10 under succsessful IFLAG= 0 L= 25 LA= 3 ITall = 12 + 11 f(x*) = -8.64356446E+01 4.3114688088 1.5973767074 -3.3072837256 5.6586035395 -0.3675134502 0.1173849868 3.6296547703 -2.2678091985 -2.5538164913 -2.4348705527 2.1877236575 -4.3417118535 1.2363408906 -2.1541818722 4.8263369097 -4.9581142073 1.0584457081 -1.4622833759 -2.6840759937 -1.6433054260 4.2347443717 -2.6352695839 4.1568304856 -0.9297877916 -2.8933140744 -1.5887361192 -3.4932868793 -0.6535056277 -4.2574071289 2.1229297177 -0.3532193114 1.4654978545 4.7653563063 0.8391576309 3.3909880305 -2.5742311276 0.7788278213 -0.1368431897 -4.0682982801 2.8552917206 -2.7278000458 1.2732316583 3.0679903567 0.7362823544 2.9854233750 -3.1503363628 1.5410158267 1.9796140382 -3.3217784257 -1.9758569749 0.3828465749 0.0625719266 -2.6808042209 -1.3077144738 0.3061421937 3.0438023986 1.3111937602 2.1936825163 0.4990779469 -0.6141514042 -1.3525245006 0.7656311784 -1.1857698367 -0.1574921336 -0.6628605005 1.8307603540 C(x)= -6.83753438E-12 new step: at the end of frame of CGFAM L= 25 LA= 3 ITall = 12 + 11 25 3 0.100000001 12 11 predictor step to LA+1 = 4 energy before predictor -86.4356446 guess point of predictor ar 4.30343768 1.66704421 -3.17169281 ar 5.65621632 -0.381217291 0.0994870897 ar 3.61451936 -2.29490104 -2.56572938 ar -2.44566818 2.18730505 -4.34171407 ar 1.24809261 -2.15283237 4.81640775 ar -4.96057399 1.06576792 -1.45253279 ar -2.67142211 -1.63445923 4.23744717 ar -2.62885381 4.15835599 -0.931133806 ar -2.91187269 -1.58854194 -3.4872268 ar -0.656288453 -4.25596912 2.12401438 ar -0.333049387 1.4685709 4.75514533 ar 0.838096995 3.38384022 -2.58486535 ar 0.757263683 -0.149881622 -4.08012786 ar 2.85240809 -2.73688925 1.26084594 ar 3.07805448 0.73147656 2.9624456 ar -3.13880778 1.54707482 1.98095657 ar -3.32489252 -1.97039186 0.390070849 ar 0.0494665206 -2.68737644 -1.31167938 ar 0.318605084 3.03905643 1.29711386 ar 2.19193407 0.484213317 -0.638001566 ar -1.35538827 0.763951313 -1.18990629 ar -0.151738624 -0.663713174 1.82254932 Node 4 ITall 23 25 4 0.100000001 23 0 L= 25 LA= 4 ITall = 23+ 0 energy= -86.22036 PES full gradient norm 2.92385525 projected grad norm 2.35789758 lambda guess 2.92382601 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.622E+01 GNORM= 2.347E+00 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 0.426156414 NFUN= 1 at IFLAG 1: lambda is after CG+ 2.92382601 L= 25 LA= 4 ITall = 23+ 0 energy= -85.0778053 PES full gradient norm 12.6926162 projected grad norm 12.6898354 lambda guess 12.6924893 C(x) = -2.78313278E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 4 ITall = 23+ 0 energy= -86.2691414 PES full gradient norm 1.50123599 projected grad norm 1.01487955 lambda guess 1.50122098 C(x) = -1.87156208E-11 step = 0.019876161 NFUN= 3 at IFLAG 2: lambda is after CG+ 1.50122098 1 3 -8.627E+01 1.089E+00 2.0E-02 1.8E-01 step = 0.116370568 NFUN= 3 at IFLAG 1: lambda is after CG+ 1.50122098 L= 25 LA= 4 ITall = 23+ 0 energy= -86.1101093 PES full gradient norm 4.88325516 projected grad norm 4.81916952 lambda guess 4.88320633 C(x) = -1.35025919E-11 step = 0.116370568 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 4 ITall = 23+ 0 energy= -86.2797663 PES full gradient norm 1.19781953 projected grad norm 0.598551941 lambda guess 1.19780755 C(x) = -4.84526672E-11 step = 0.0230935888 NFUN= 5 at IFLAG 2: lambda is after CG+ 1.19780755 step = 0.0654713618 NFUN= 5 at IFLAG 1: lambda is after CG+ 1.19780755 L= 25 LA= 4 ITall = 23+ 0 energy= -86.2802135 PES full gradient norm 1.47527676 projected grad norm 1.13662044 lambda guess 1.47526201 C(x) = -4.69745356E-11 step = 0.0654713618 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 4 ITall = 23+ 0 energy= -86.2852318 PES full gradient norm 1.10164738 projected grad norm 0.488736988 lambda guess 1.10163636 C(x) = -6.39480158E-11 step = 0.0334101103 NFUN= 7 at IFLAG 2: lambda is after CG+ 1.10163636 step = 0.0515018724 NFUN= 7 at IFLAG 1: lambda is after CG+ 1.10163636 L= 25 LA= 4 ITall = 23+ 0 energy= -86.2878863 PES full gradient norm 1.07908126 projected grad norm 0.546680463 lambda guess 1.07907047 C(x) = -1.12056031E-10 step = 0.0515018724 NFUN= 7 at IFLAG 1: lambda is after CG+ -3.40223911E-12 L= 25 LA= 4 ITall = 23+ 0 energy= -86.2888293 PES full gradient norm 1.00208273 projected grad norm 0.320556694 lambda guess 1.00207271 C(x) = -5.19609431E-11 step = 0.0340223911 NFUN= 9 at IFLAG 2: lambda is after CG+ 1.00207271 step = 0.0920758932 NFUN= 9 at IFLAG 1: lambda is after CG+ 1.00207271 L= 25 LA= 4 ITall = 23+ 0 energy= -86.2888135 PES full gradient norm 1.03953408 projected grad norm 0.619755465 lambda guess 1.03952368 C(x) = -4.81607144E-11 step = 0.0920758932 NFUN= 9 at IFLAG 1: lambda is after CG+ -4.58979412E-12 L= 25 LA= 4 ITall = 23+ 0 energy= -86.2906251 PES full gradient norm 0.935791555 projected grad norm 0.285163156 lambda guess 0.935782197 C(x) = -2.42816508E-12 step = 0.0458979412 NFUN= 11 at IFLAG 2: lambda is after CG+ 0.935782197 finish = true 5 0 -8.629E+01 2.886E-01 4.6E-02 6.6E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.935782197 ICALL= 10 under succsessful IFLAG= 0 L= 25 LA= 4 ITall = 23 + 11 f(x*) = -8.62906251E+01 4.3688497630 1.6987526846 -3.1886409918 5.6489823402 -0.3833724619 0.0929212210 3.6152511629 -2.2792106392 -2.5770018427 -2.4465444922 2.1783003124 -4.3453798981 1.2499542622 -2.1508520527 4.8186174930 -4.9694512264 1.0604164624 -1.4543275366 -2.6762168925 -1.6253616273 4.2511674381 -2.6358852582 4.1542125969 -0.9372682693 -2.9145515242 -1.5960378984 -3.4887363702 -0.6656914307 -4.2575305148 2.1319116622 -0.3264408658 1.4765948679 4.7537188929 0.8323077698 3.3812544900 -2.5776825297 0.7673405002 -0.1404967918 -4.0752808498 2.8452966461 -2.7443834356 1.2588817710 3.0783332460 0.7260586525 2.9588397766 -3.1436348467 1.5503211074 1.9822122469 -3.3340178359 -1.9728978551 0.3958105545 0.0440353268 -2.6920968097 -1.3114449574 0.3156877004 3.0371897869 1.2932852257 2.1762920091 0.4709357928 -0.6280505114 -1.3650040602 0.7582860295 -1.1890628354 -0.1618229511 -0.6674524495 1.8288235649 C(x)= -2.4281408E-12 new step: at the end of frame of CGFAM L= 25 LA= 4 ITall = 23 + 11 25 4 0.100000001 23 11 predictor step to LA+1 = 5 energy before predictor -86.2906251 guess point of predictor ar 4.35770377 1.76691026 -3.05224302 ar 5.64693959 -0.396973676 0.0753359843 ar 3.6000809 -2.30704964 -2.58837795 ar -2.4573004 2.17831051 -4.34520755 ar 1.26161734 -2.14959685 4.80858311 ar -4.97148828 1.0679935 -1.44449148 ar -2.66333469 -1.61694865 4.25321689 ar -2.62913465 4.1559354 -0.938322166 ar -2.93298258 -1.59548676 -3.48260441 ar -0.668026495 -4.25601815 2.13262027 ar -0.306585633 1.47928582 4.74357584 ar 0.831522811 3.37422981 -2.5886588 ar 0.745296514 -0.153982121 -4.08734123 ar 2.84275165 -2.75311578 1.24658959 ar 3.0883841 0.721510853 2.93603371 ar -3.13187641 1.55622552 1.98349499 ar -3.33669739 -1.96731341 0.402761509 ar 0.031188549 -2.69844425 -1.31542102 ar 0.328289514 3.03253271 1.27938764 ar 2.17528842 0.456703426 -0.652374533 ar -1.36740993 0.756875939 -1.19323945 ar -0.155589235 -0.668127063 1.82031375 Node 5 ITall 34 25 5 0.100000001 34 0 L= 25 LA= 5 ITall = 34+ 0 energy= -86.0535199 PES full gradient norm 2.9922157 projected grad norm 2.40495477 lambda guess 2.99218578 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.605E+01 GNORM= 2.393E+00 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 0.417870079 NFUN= 1 at IFLAG 1: lambda is after CG+ 2.99218578 L= 25 LA= 5 ITall = 34+ 0 energy= -84.9055322 PES full gradient norm 12.6611129 projected grad norm 12.6583699 lambda guess 12.6609863 C(x) = -3.71553421E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 5 ITall = 34+ 0 energy= -86.1038287 PES full gradient norm 1.5766466 projected grad norm 1.08053947 lambda guess 1.57663083 C(x) = -1.06330426E-11 step = 0.0198725143 NFUN= 3 at IFLAG 2: lambda is after CG+ 1.57663083 1 3 -8.610E+01 1.162E+00 2.0E-02 2.0E-01 step = 0.107081137 NFUN= 3 at IFLAG 1: lambda is after CG+ 1.57663083 L= 25 LA= 5 ITall = 34+ 0 energy= -85.9575749 PES full gradient norm 4.76693325 projected grad norm 4.69673345 lambda guess 4.76688558 C(x) = -2.03326348E-11 step = 0.107081137 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 5 ITall = 34+ 0 energy= -86.115599 PES full gradient norm 1.24588287 projected grad norm 0.634988137 lambda guess 1.24587041 C(x) = 4.78558969E-12 step = 0.0226691665 NFUN= 5 at IFLAG 2: lambda is after CG+ 1.24587041 step = 0.0642150946 NFUN= 5 at IFLAG 1: lambda is after CG+ 1.24587041 L= 25 LA= 5 ITall = 34+ 0 energy= -86.1168248 PES full gradient norm 1.50585979 projected grad norm 1.14624067 lambda guess 1.50584473 C(x) = -3.93092598E-11 step = 0.0642150946 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 5 ITall = 34+ 0 energy= -86.1218531 PES full gradient norm 1.14068623 projected grad norm 0.508555746 lambda guess 1.14067482 C(x) = 4.62960303E-12 step = 0.0338532141 NFUN= 7 at IFLAG 2: lambda is after CG+ 1.14067482 step = 0.0544330256 NFUN= 7 at IFLAG 1: lambda is after CG+ 1.14067482 L= 25 LA= 5 ITall = 34+ 0 energy= -86.1236728 PES full gradient norm 1.14889134 projected grad norm 0.640554534 lambda guess 1.14887986 C(x) = -2.80201192E-11 step = 0.0544330256 NFUN= 7 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 5 ITall = 34+ 0 energy= -86.1255 PES full gradient norm 1.02972347 projected grad norm 0.311782383 lambda guess 1.02971317 C(x) = -2.46859951E-11 step = 0.0318148611 NFUN= 9 at IFLAG 2: lambda is after CG+ 1.02971317 finish = true 4 0 -8.613E+01 3.155E-01 3.2E-02 3.5E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 1.02971317 ICALL= 8 under succsessful IFLAG= 0 L= 25 LA= 5 ITall = 34 + 9 f(x*) = -8.61255000E+01 4.4178517824 1.8061613923 -3.0728308657 5.6408110203 -0.4002872102 0.0769193436 3.6003402772 -2.2987185078 -2.5917406408 -2.4591811158 2.1725857125 -4.3475294356 1.2625009090 -2.1478453607 4.8099602650 -4.9777452328 1.0648851429 -1.4453389576 -2.6683848302 -1.6125095666 4.2629515738 -2.6332963844 4.1534815980 -0.9419098764 -2.9361024572 -1.6008899751 -3.4830479490 -0.6735505983 -4.2579546810 2.1373834560 -0.3033465485 1.4843103759 4.7430801853 0.8258485898 3.3699099091 -2.5859858975 0.7462739241 -0.1527914052 -4.0839508796 2.8379787593 -2.7592525764 1.2475245758 3.0879911382 0.7193985550 2.9347415565 -3.1357933314 1.5589960385 1.9843839854 -3.3434061892 -1.9697211636 0.4056534698 0.0265809281 -2.7032566894 -1.3149831785 0.3269302128 3.0319497101 1.2766827489 2.1653129463 0.4426634965 -0.6492757015 -1.3752593990 0.7547366429 -1.1944849356 -0.1615609233 -0.6709820561 1.8263513007 C(x)= -2.46857483E-11 new step: at the end of frame of CGFAM L= 25 LA= 5 ITall = 34 + 9 25 5 0.100000001 34 9 predictor step to LA+1 = 6 energy before predictor -86.1255 guess point of predictor ar 4.40369839 1.87235641 -2.9354035 ar 5.6390747 -0.413722747 0.0592549389 ar 3.58515705 -2.32697407 -2.60294861 ar -2.46984298 2.17288215 -4.34724099 ar 1.2741198 -2.14667774 4.79985703 ar -4.97946944 1.0726176 -1.43546053 ar -2.65525012 -1.60431854 4.26451429 ar -2.62633769 4.15532709 -0.942784388 ar -2.95437752 -1.60006868 -3.47689381 ar -0.675609457 -4.25634549 2.1378539 ar -0.28365327 1.4867501 4.73296192 ar 0.825347342 3.36310122 -2.59709581 ar 0.724181067 -0.16633627 -4.09618078 ar 2.83567241 -2.76767808 1.23518565 ar 3.09806164 0.714956371 2.9120001 ar -3.12383905 1.56476192 1.98562228 ar -3.3457503 -1.96401633 0.412459827 ar 0.0139645314 -2.70936351 -1.31898114 ar 0.339599992 3.02732178 1.26292041 ar 2.16480813 0.429133126 -0.673754664 ar -1.3772728 0.753433517 -1.19859927 ar -0.155028623 -0.67151392 1.81753961 Node 6 ITall 43 25 6 0.100000001 43 0 L= 25 LA= 6 ITall = 43+ 0 energy= -85.8805532 PES full gradient norm 3.15004615 projected grad norm 2.61891833 lambda guess 3.15001465 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.588E+01 GNORM= 2.611E+00 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 0.383001492 NFUN= 1 at IFLAG 1: lambda is after CG+ 3.15001465 L= 25 LA= 6 ITall = 43+ 0 energy= -84.4470954 PES full gradient norm 15.0192149 projected grad norm 15.0148822 lambda guess 15.0190647 C(x) = -2.84133138E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 6 ITall = 43+ 0 energy= -85.9379268 PES full gradient norm 1.65458938 projected grad norm 1.23920901 lambda guess 1.65457283 C(x) = -2.67772852E-11 step = 0.0193909285 NFUN= 3 at IFLAG 2: lambda is after CG+ 1.65457283 1 3 -8.594E+01 1.359E+00 1.9E-02 2.3E-01 step = 0.0950913442 NFUN= 3 at IFLAG 1: lambda is after CG+ 1.65457283 L= 25 LA= 6 ITall = 43+ 0 energy= -85.8007859 PES full gradient norm 4.79101024 projected grad norm 4.73801912 lambda guess 4.79096233 C(x) = -6.89748562E-11 step = 0.0950913442 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 6 ITall = 43+ 0 energy= -85.9531854 PES full gradient norm 1.23151016 projected grad norm 0.723248479 lambda guess 1.23149784 C(x) = -5.43178418E-11 step = 0.0225093205 NFUN= 5 at IFLAG 2: lambda is after CG+ 1.23149784 step = 0.0625207712 NFUN= 5 at IFLAG 1: lambda is after CG+ 1.23149784 L= 25 LA= 6 ITall = 43+ 0 energy= -85.9590778 PES full gradient norm 1.4388505 projected grad norm 1.11004859 lambda guess 1.43883611 C(x) = -1.29167797E-11 step = 0.0625207712 NFUN= 5 at IFLAG 1: lambda is after CG+ -3.86480931E-12 L= 25 LA= 6 ITall = 43+ 0 energy= -85.9626993 PES full gradient norm 1.11728197 projected grad norm 0.594331663 lambda guess 1.1172708 C(x) = -5.97341767E-11 step = 0.0386480931 NFUN= 7 at IFLAG 2: lambda is after CG+ 1.1172708 step = 0.0579735945 NFUN= 7 at IFLAG 1: lambda is after CG+ 1.1172708 L= 25 LA= 6 ITall = 43+ 0 energy= -85.9631176 PES full gradient norm 1.2516713 projected grad norm 0.913180008 lambda guess 1.25165879 C(x) = -4.85294149E-11 step = 0.0579735945 NFUN= 7 at IFLAG 1: lambda is after CG+ -2.95580078E-12 L= 25 LA= 6 ITall = 43+ 0 energy= -85.9675391 PES full gradient norm 0.965386251 projected grad norm 0.350457467 lambda guess 0.965376597 C(x) = -7.89478743E-11 step = 0.0295580078 NFUN= 9 at IFLAG 2: lambda is after CG+ 0.965376597 step = 0.0960746697 NFUN= 9 at IFLAG 1: lambda is after CG+ 0.965376597 L= 25 LA= 6 ITall = 43+ 0 energy= -85.9655522 PES full gradient norm 1.07039167 projected grad norm 0.79568467 lambda guess 1.07038096 C(x) = -8.20602372E-11 step = 0.0960746697 NFUN= 9 at IFLAG 1: lambda is after CG+ -3.96425542E-12 L= 25 LA= 6 ITall = 43+ 0 energy= -85.9695354 PES full gradient norm 0.866801215 projected grad norm 0.277078674 lambda guess 0.866792547 C(x) = -8.87038656E-11 step = 0.0396425542 NFUN= 11 at IFLAG 2: lambda is after CG+ 0.866792547 step = 0.0685633773 NFUN= 11 at IFLAG 1: lambda is after CG+ 0.866792547 L= 25 LA= 6 ITall = 43+ 0 energy= -85.9692756 PES full gradient norm 0.992225517 projected grad norm 0.543581062 lambda guess 0.992215595 C(x) = -5.02138836E-11 step = 0.0685633773 NFUN= 11 at IFLAG 1: lambda is after CG+ -3.21234917E-12 L= 25 LA= 6 ITall = 43+ 0 energy= -85.9704722 PES full gradient norm 0.858658462 projected grad norm 0.236668083 lambda guess 0.858649876 C(x) = -1.46438534E-10 step = 0.0321234917 NFUN= 13 at IFLAG 2: lambda is after CG+ 0.858649876 finish = true 6 0 -8.597E+01 2.390E-01 3.2E-02 5.6E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.858649876 ICALL= 12 under succsessful IFLAG= 0 L= 25 LA= 6 ITall = 43 + 13 f(x*) = -8.59704722E+01 4.4865799997 1.9308691467 -2.9650038083 5.6340656908 -0.4232126251 0.0716878545 3.5870450849 -2.3242988077 -2.6065803680 -2.4741241950 2.1650307275 -4.3468753282 1.2699584720 -2.1456513881 4.8035108683 -4.9879697568 1.0677378677 -1.4358080762 -2.6570978241 -1.5971396970 4.2702585530 -2.6335556908 4.1504002405 -0.9443197101 -2.9593313692 -1.6064693315 -3.4759928467 -0.6866469077 -4.2560199191 2.1463934852 -0.2841250312 1.4889214377 4.7330790403 0.8199467472 3.3604889247 -2.5980274058 0.7160321647 -0.1718704827 -4.0966160329 2.8261923069 -2.7717797899 1.2345082185 3.0940411002 0.7109238071 2.9057873876 -3.1285845328 1.5642276642 1.9885862413 -3.3535514496 -1.9657175902 0.4196115384 0.0098714912 -2.7129079873 -1.3161984833 0.3381038078 3.0222989935 1.2603948447 2.1617829359 0.4279888641 -0.6769907844 -1.3851513314 0.7474840985 -1.1949727372 -0.1629925420 -0.6736569868 1.8196502595 C(x)= -1.4643707E-10 new step: at the end of frame of CGFAM L= 25 LA= 6 ITall = 43 + 13 25 6 0.100000001 43 13 predictor step to LA+1 = 7 energy before predictor -85.9704722 guess point of predictor ar 4.46806442 1.99398455 -2.82601853 ar 5.632593 -0.436148695 0.0533690858 ar 3.57176249 -2.35269517 -2.6175972 ar -2.48456074 2.16574039 -4.34660613 ar 1.28179638 -2.14453778 4.79321532 ar -4.98924658 1.07572715 -1.42591136 ar -2.64386587 -1.58932651 4.27151894 ar -2.6262171 4.15250504 -0.945113415 ar -2.9773457 -1.60531116 -3.46988613 ar -0.688124848 -4.25442786 2.14641448 ar -0.264406923 1.49124688 4.72295461 ar 0.819729741 3.35381773 -2.60908828 ar 0.694368198 -0.185124073 -4.10882303 ar 2.82438491 -2.77998941 1.22220494 ar 3.1043232 0.706693863 2.88337291 ar -3.11638048 1.57002167 1.98966854 ar -3.35548498 -1.95992322 0.426041489 ar -0.00252948234 -2.71882826 -1.3203429 ar 0.350852333 3.01793542 1.24676543 ar 2.16143734 0.414518718 -0.701299425 ar -1.38675007 0.7464941 -1.19927795 ar -0.156041088 -0.674076057 1.81072748 Node 7 ITall 56 25 7 0.100000001 56 0 L= 25 LA= 7 ITall = 56+ 0 energy= -85.7670195 PES full gradient norm 2.69693631 projected grad norm 2.28788063 lambda guess 2.69690934 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.577E+01 GNORM= 2.284E+00 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 0.437909093 NFUN= 1 at IFLAG 1: lambda is after CG+ 2.69690934 L= 25 LA= 7 ITall = 56+ 0 energy= -84.6625351 PES full gradient norm 13.0904309 projected grad norm 13.0859609 lambda guess 13.0903 C(x) = -2.40968418E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 7 ITall = 56+ 0 energy= -85.8125017 PES full gradient norm 1.39491002 projected grad norm 1.05521302 lambda guess 1.39489607 C(x) = -1.37078585E-11 step = 0.0196413335 NFUN= 3 at IFLAG 2: lambda is after CG+ 1.39489607 1 3 -8.581E+01 1.160E+00 2.0E-02 2.0E-01 step = 0.0992532811 NFUN= 3 at IFLAG 1: lambda is after CG+ 1.39489607 L= 25 LA= 7 ITall = 56+ 0 energy= -85.7074956 PES full gradient norm 4.18387134 projected grad norm 4.1428447 lambda guess 4.1838295 C(x) = 1.76977457E-11 step = 0.0992532811 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 7 ITall = 56+ 0 energy= -85.8244279 PES full gradient norm 1.04579581 projected grad norm 0.639611237 lambda guess 1.04578535 C(x) = -2.58939787E-11 step = 0.0236710374 NFUN= 5 at IFLAG 2: lambda is after CG+ 1.04578535 step = 0.06191214 NFUN= 5 at IFLAG 1: lambda is after CG+ 1.04578535 L= 25 LA= 7 ITall = 56+ 0 energy= -85.8281323 PES full gradient norm 1.27782284 projected grad norm 1.05178194 lambda guess 1.27781006 C(x) = -3.3520825E-11 step = 0.06191214 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 7 ITall = 56+ 0 energy= -85.8315292 PES full gradient norm 0.929920024 projected grad norm 0.526622642 lambda guess 0.929910725 C(x) = 1.07390835E-12 step = 0.0365904571 NFUN= 7 at IFLAG 2: lambda is after CG+ 0.929910725 step = 0.0544236985 NFUN= 7 at IFLAG 1: lambda is after CG+ 0.929910725 L= 25 LA= 7 ITall = 56+ 0 energy= -85.8333111 PES full gradient norm 0.969939005 projected grad norm 0.673783252 lambda guess 0.969929306 C(x) = 5.1012699E-11 step = 0.0544236985 NFUN= 7 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 7 ITall = 56+ 0 energy= -85.8355714 PES full gradient norm 0.781790903 projected grad norm 0.288111647 lambda guess 0.781783085 C(x) = 5.52357343E-11 step = 0.0310648032 NFUN= 9 at IFLAG 2: lambda is after CG+ 0.781783085 finish = true 4 0 -8.584E+01 2.933E-01 3.1E-02 3.2E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.781783085 ICALL= 8 under succsessful IFLAG= 0 L= 25 LA= 7 ITall = 56 + 9 f(x*) = -8.58355714E+01 4.5268590274 2.0447339403 -2.8497387532 5.6278886846 -0.4423223303 0.0607574279 3.5716628132 -2.3550533195 -2.6159576154 -2.4882833690 2.1626325330 -4.3485244341 1.2802627852 -2.1433239255 4.7951216917 -4.9940047029 1.0727909762 -1.4260479815 -2.6501392757 -1.5885265364 4.2780873023 -2.6299233551 4.1518127270 -0.9455973621 -2.9802679066 -1.6098769842 -3.4690975795 -0.6919182845 -4.2560969448 2.1491409114 -0.2653310309 1.4940655634 4.7241405106 0.8141027223 3.3476837219 -2.6100766124 0.6890810532 -0.1902588842 -4.1076903508 2.8207484118 -2.7856772277 1.2263498327 3.1027375502 0.7069126785 2.8832335435 -3.1200680268 1.5717627690 1.9902961888 -3.3597386030 -1.9621132798 0.4265533542 -0.0075548366 -2.7241999755 -1.3190197932 0.3516348155 3.0171305293 1.2439092254 2.1567072603 0.4063029783 -0.7023588276 -1.3910942010 0.7453810400 -1.1996928505 -0.1575657197 -0.6745340129 1.8130633027 C(x)= 5.52351819E-11 new step: at the end of frame of CGFAM L= 25 LA= 7 ITall = 56 + 9 25 7 0.100000001 56 9 predictor step to LA+1 = 8 energy before predictor -85.8355714 guess point of predictor ar 4.50507708 2.10502993 -2.70943569 ar 5.62667735 -0.45491542 0.0420281958 ar 3.55638575 -2.38331868 -2.62706553 ar -2.4985131 2.16351486 -4.34814867 ar 1.2921859 -2.14227776 4.78472024 ar -4.99501718 1.08094338 -1.41614367 ar -2.6365588 -1.58075779 4.27898278 ar -2.62237886 4.15395599 -0.946364181 ar -2.99811989 -1.60846516 -3.46303467 ar -0.693185479 -4.25441216 2.14901044 ar -0.245561584 1.49623441 4.7139502 ar 0.814198329 3.3413533 -2.62108258 ar 0.667710816 -0.203227207 -4.11996027 ar 2.81914305 -2.79357086 1.21381628 ar 3.11310775 0.702670578 2.86082681 ar -3.10765912 1.57746004 1.99134361 ar -3.36143582 -1.95619724 0.432954868 ar -0.0196766238 -2.72982182 -1.32323771 ar 0.36433987 3.01281168 1.23043848 ar 2.15662445 0.393289262 -0.726608613 ar -1.3924516 0.744452879 -1.20397501 ar -0.150529564 -0.674927641 1.80401076 Node 8 ITall 65 25 8 0.100000001 65 0 L= 25 LA= 8 ITall = 65+ 0 energy= -85.6569004 PES full gradient norm 2.54634278 projected grad norm 2.23639073 lambda guess 2.54631732 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.566E+01 GNORM= 2.236E+00 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 0.447128097 NFUN= 1 at IFLAG 1: lambda is after CG+ 2.54631732 L= 25 LA= 8 ITall = 65+ 0 energy= -84.7365495 PES full gradient norm 11.3769942 projected grad norm 11.3709438 lambda guess 11.3768804 C(x) = -3.35090609E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 8 ITall = 65+ 0 energy= -85.7033124 PES full gradient norm 1.30423016 projected grad norm 1.07656898 lambda guess 1.30421712 C(x) = 4.7894781E-11 step = 0.0208235893 NFUN= 3 at IFLAG 2: lambda is after CG+ 1.30421712 1 3 -8.570E+01 1.217E+00 2.1E-02 2.0E-01 step = 0.0949512388 NFUN= 3 at IFLAG 1: lambda is after CG+ 1.30421712 L= 25 LA= 8 ITall = 65+ 0 energy= -85.6021727 PES full gradient norm 4.22775904 projected grad norm 4.20104172 lambda guess 4.22771677 C(x) = 5.77222472E-11 step = 0.0949512388 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 8 ITall = 65+ 0 energy= -85.7157153 PES full gradient norm 0.952391708 projected grad norm 0.678957953 lambda guess 0.952382185 C(x) = 1.20760168E-11 step = 0.0232044756 NFUN= 5 at IFLAG 2: lambda is after CG+ 0.952382185 step = 0.0561243644 NFUN= 5 at IFLAG 1: lambda is after CG+ 0.952382185 L= 25 LA= 8 ITall = 65+ 0 energy= -85.7238333 PES full gradient norm 1.07272218 projected grad norm 0.903757498 lambda guess 1.07271145 C(x) = 3.62943366E-11 step = 0.0561243644 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 8 ITall = 65+ 0 energy= -85.724974 PES full gradient norm 0.854172514 projected grad norm 0.607328376 lambda guess 0.854163972 C(x) = 9.01142435E-11 step = 0.0415360808 NFUN= 7 at IFLAG 2: lambda is after CG+ 0.854163972 step = 0.0516641537 NFUN= 7 at IFLAG 1: lambda is after CG+ 0.854163972 L= 25 LA= 8 ITall = 65+ 0 energy= -85.7272185 PES full gradient norm 0.945747372 projected grad norm 0.782387414 lambda guess 0.945737915 C(x) = 6.6803479E-11 step = 0.0516641537 NFUN= 7 at IFLAG 1: lambda is after CG+ 2.93347523E-12 L= 25 LA= 8 ITall = 65+ 0 energy= -85.7302127 PES full gradient norm 0.640242305 projected grad norm 0.309059459 lambda guess 0.640235903 C(x) = 8.77628103E-11 step = 0.0293347523 NFUN= 9 at IFLAG 2: lambda is after CG+ 0.640235903 finish = true 4 0 -8.573E+01 3.191E-01 2.9E-02 2.9E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.640235903 ICALL= 8 under succsessful IFLAG= 0 L= 25 LA= 8 ITall = 65 + 9 f(x*) = -8.57302127E+01 4.5674981734 2.1648276598 -2.7355968979 5.6233005981 -0.4629451521 0.0513058264 3.5555704041 -2.3918606163 -2.6233833534 -2.5019830543 2.1594592936 -4.3479670354 1.2887592163 -2.1411567686 4.7881265249 -5.0000096529 1.0780613192 -1.4168514720 -2.6410915826 -1.5798705652 4.2817553678 -2.6260750004 4.1518429482 -0.9464272703 -3.0005172196 -1.6125052852 -3.4629916682 -0.6977839449 -4.2556515065 2.1530093627 -0.2489765665 1.4978414385 4.7149329367 0.8092947230 3.3368413642 -2.6236244170 0.6608530503 -0.2113550183 -4.1195473603 2.8135133437 -2.7968685308 1.2181272530 3.1093870882 0.7022098717 2.8588234826 -3.1111419872 1.5777965645 1.9925914483 -3.3659680255 -1.9584529598 0.4350573774 -0.0229802948 -2.7337237827 -1.3202012643 0.3657182303 3.0097981111 1.2278022424 2.1565900071 0.3902643426 -0.7303323994 -1.3964112819 0.7417243401 -1.2027561668 -0.1534380815 -0.6757045705 1.8056199803 C(x)= 8.77619326E-11 new step: at the end of frame of CGFAM L= 25 LA= 8 ITall = 65 + 9 25 8 0.100000001 65 9 predictor step to LA+1 = 9 energy before predictor -85.7302127 guess point of predictor ar 4.5420444 2.22160614 -2.59375494 ar 5.62228789 -0.475065905 0.0320308513 ar 3.5403413 -2.41962351 -2.63470787 ar -2.51200867 2.16058018 -4.34760195 ar 1.3008839 -2.14017654 4.7775247 ar -5.00072846 1.08638326 -1.40690553 ar -2.62724447 -1.57215401 4.28248775 ar -2.61831309 4.15411051 -0.947190378 ar -3.01822819 -1.6108558 -3.45693129 ar -0.698780641 -4.25389382 2.15264366 ar -0.229006238 1.49991575 4.70468481 ar 0.809678777 3.33077635 -2.63448087 ar 0.639886211 -0.223845235 -4.13184157 ar 2.81223914 -2.80456818 1.20534012 ar 3.11997615 0.697994872 2.83653459 ar -3.0985282 1.58347404 1.99356547 ar -3.36739864 -1.95240423 0.441335214 ar -0.0349077484 -2.7391161 -1.3245978 ar 0.378342204 3.00565653 1.21448657 ar 2.15650922 0.377428562 -0.754363138 ar -1.39753576 0.740956681 -1.20711002 ar -0.146230836 -0.676052497 1.79647278 Node 9 ITall 74 25 9 0.100000001 74 0 L= 25 LA= 9 ITall = 74+ 0 energy= -85.5892027 PES full gradient norm 2.24723747 projected grad norm 2.03502538 lambda guess 2.247215 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.559E+01 GNORM= 2.039E+00 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 0.490484076 NFUN= 1 at IFLAG 1: lambda is after CG+ 2.247215 L= 25 LA= 9 ITall = 74+ 0 energy= -84.8628726 PES full gradient norm 9.87038048 projected grad norm 9.86347784 lambda guess 9.87028178 C(x) = 2.69383897E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 9 ITall = 74+ 0 energy= -85.629654 PES full gradient norm 1.11911361 projected grad norm 0.972071209 lambda guess 1.11910242 C(x) = -2.31949068E-12 step = 0.0215503707 NFUN= 3 at IFLAG 2: lambda is after CG+ 1.11910242 1 3 -8.563E+01 1.124E+00 2.2E-02 1.7E-01 step = 0.0982313098 NFUN= 3 at IFLAG 1: lambda is after CG+ 1.11910242 L= 25 LA= 9 ITall = 74+ 0 energy= -85.5343507 PES full gradient norm 4.08902086 projected grad norm 4.07411166 lambda guess 4.08897997 C(x) = -2.64341101E-11 step = 0.0982313098 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 9 ITall = 74+ 0 energy= -85.6398322 PES full gradient norm 0.801269285 projected grad norm 0.623184782 lambda guess 0.801261272 C(x) = 1.48023136E-11 step = 0.0229139869 NFUN= 5 at IFLAG 2: lambda is after CG+ 0.801261272 step = 0.05417545 NFUN= 5 at IFLAG 1: lambda is after CG+ 0.801261272 L= 25 LA= 9 ITall = 74+ 0 energy= -85.6474224 PES full gradient norm 0.905585608 projected grad norm 0.800908032 lambda guess 0.905576552 C(x) = -1.83032882E-12 step = 0.05417545 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 9 ITall = 74+ 0 energy= -85.6479737 PES full gradient norm 0.736224518 projected grad norm 0.591114381 lambda guess 0.736217156 C(x) = -2.64025746E-11 step = 0.0429849016 NFUN= 7 at IFLAG 2: lambda is after CG+ 0.736217156 step = 0.0473937266 NFUN= 7 at IFLAG 1: lambda is after CG+ 0.736217156 L= 25 LA= 9 ITall = 74+ 0 energy= -85.6516274 PES full gradient norm 0.738673487 projected grad norm 0.633181623 lambda guess 0.738666101 C(x) = -7.42836521E-11 step = 0.0473937266 NFUN= 7 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 9 ITall = 74+ 0 energy= -85.6531978 PES full gradient norm 0.496638433 projected grad norm 0.293339708 lambda guess 0.496633466 C(x) = -8.17520816E-12 step = 0.030536603 NFUN= 9 at IFLAG 2: lambda is after CG+ 0.496633466 step = 0.128695741 NFUN= 9 at IFLAG 1: lambda is after CG+ 0.496633466 L= 25 LA= 9 ITall = 74+ 0 energy= -85.6498308 PES full gradient norm 0.96564743 projected grad norm 0.92448627 lambda guess 0.965637773 C(x) = 6.55539453E-11 step = 0.120002308 NFUN= 9 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 9 ITall = 74+ 0 energy= -85.6550131 PES full gradient norm 0.435294141 projected grad norm 0.253639821 lambda guess 0.435289788 C(x) = -3.20670345E-11 step = 0.0445654132 NFUN= 11 at IFLAG 2: lambda is after CG+ 0.435289788 step = 0.0597641428 NFUN= 11 at IFLAG 1: lambda is after CG+ 0.435289788 L= 25 LA= 9 ITall = 74+ 0 energy= -85.6552807 PES full gradient norm 0.535181276 projected grad norm 0.41302937 lambda guess 0.535175925 C(x) = -4.47536015E-11 step = 0.0597641428 NFUN= 11 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 9 ITall = 74+ 0 energy= -85.6559933 PES full gradient norm 0.390414612 projected grad norm 0.179981858 lambda guess 0.390410708 C(x) = -2.93888424E-11 step = 0.0322510473 NFUN= 13 at IFLAG 2: lambda is after CG+ 0.390410708 finish = true 6 0 -8.566E+01 1.853E-01 3.2E-02 4.9E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.390410708 ICALL= 12 under succsessful IFLAG= 0 L= 25 LA= 9 ITall = 74 + 13 f(x*) = -8.56559933E+01 4.6106036177 2.2938481785 -2.6229884224 5.6226591901 -0.4865331231 0.0420080758 3.5347188037 -2.4376216236 -2.6233402752 -2.5180206696 2.1559945914 -4.3444452224 1.2901283490 -2.1390966291 4.7819127335 -5.0026583900 1.0812534437 -1.4062434984 -2.6287235338 -1.5709642059 4.2778312484 -2.6230792752 4.1487756385 -0.9433132845 -3.0214679536 -1.6151101843 -3.4546888276 -0.7073312682 -4.2524102895 2.1586869067 -0.2378414599 1.4968382819 4.7047101756 0.8051888531 3.3302522137 -2.6426131822 0.6298979357 -0.2375670109 -4.1332499776 2.8059221788 -2.8049334585 1.2080020046 3.1163988384 0.6970946896 2.8343646953 -3.1006935006 1.5795702263 1.9946134604 -3.3704779786 -1.9529785470 0.4447740028 -0.0372120338 -2.7408157210 -1.3198178486 0.3793791917 3.0027466505 1.2130002446 2.1611409935 0.3819154134 -0.7607881003 -1.3990518549 0.7377317596 -1.2052101364 -0.1478252474 -0.6760522778 1.7948742886 C(x)= -2.93885486E-11 new step: at the end of frame of CGFAM L= 25 LA= 9 ITall = 74 + 13 25 9 0.100000001 74 13 predictor step to LA+1 = 10 energy before predictor -85.6559933 guess point of predictor ar 4.58086489 2.34611153 -2.47931937 ar 5.62162328 -0.497937175 0.0221095242 ar 3.51984111 -2.46425963 -2.63537527 ar -2.52767053 2.15740208 -4.34427743 ar 1.30292525 -2.13818389 4.77103666 ar -5.00325658 1.089896 -1.39633893 ar -2.61478398 -1.56332201 4.27885466 ar -2.61501948 4.15137663 -0.944318711 ar -3.03897644 -1.6131948 -3.4487686 ar -0.70779355 -4.25074532 2.1579435 ar -0.21731893 1.49910494 4.69446047 ar 0.805853527 3.32421996 -2.65296137 ar 0.609555364 -0.249199616 -4.14545616 ar 2.80504278 -2.81261028 1.1950485 ar 3.12721148 0.692935951 2.81221142 ar -3.08794438 1.5854917 1.99552198 ar -3.37171614 -1.94689392 0.450836916 ar -0.0489954696 -2.74610181 -1.32451313 ar 0.391938354 2.99878693 1.19977747 ar 2.16077072 0.368799205 -0.784417279 ar -1.40008158 0.737165658 -1.20968273 ar -0.140518352 -0.676400218 1.78582699 Node 10 ITall 87 25 10 0.100000001 87 0 L= 25 LA= 10 ITall = 87+ 0 energy= -85.5629795 PES full gradient norm 1.71949905 projected grad norm 1.59699876 lambda guess 1.71948185 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.556E+01 GNORM= 1.603E+00 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 0.623973483 NFUN= 1 at IFLAG 1: lambda is after CG+ 1.71948185 L= 25 LA= 10 ITall = 87+ 0 energy= -85.1215224 PES full gradient norm 7.55913179 projected grad norm 7.552221 lambda guess 7.5590562 C(x) = 1.91084963E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 10 ITall = 87+ 0 energy= -85.5893528 PES full gradient norm 0.833858439 projected grad norm 0.749382182 lambda guess 0.8338501 C(x) = -5.32405966E-12 step = 0.0221754742 NFUN= 3 at IFLAG 2: lambda is after CG+ 0.8338501 1 3 -8.559E+01 8.836E-01 2.2E-02 1.3E-01 step = 0.102870665 NFUN= 3 at IFLAG 1: lambda is after CG+ 0.8338501 L= 25 LA= 10 ITall = 87+ 0 energy= -85.524726 PES full gradient norm 3.3114833 projected grad norm 3.30392945 lambda guess 3.31145019 C(x) = -1.21642908E-11 step = 0.102870665 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 10 ITall = 87+ 0 energy= -85.5956321 PES full gradient norm 0.585871194 projected grad norm 0.482758511 lambda guess 0.585865335 C(x) = 1.21649256E-11 step = 0.0232626953 NFUN= 5 at IFLAG 2: lambda is after CG+ 0.585865335 step = 0.0552929856 NFUN= 5 at IFLAG 1: lambda is after CG+ 0.585865335 L= 25 LA= 10 ITall = 87+ 0 energy= -85.5988932 PES full gradient norm 0.765313761 projected grad norm 0.718934949 lambda guess 0.765306108 C(x) = -2.02057965E-12 step = 0.0552929856 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 10 ITall = 87+ 0 energy= -85.5998876 PES full gradient norm 0.50932355 projected grad norm 0.422473431 lambda guess 0.509318457 C(x) = 2.45064322E-11 step = 0.037261984 NFUN= 7 at IFLAG 2: lambda is after CG+ 0.509318457 step = 0.0484304547 NFUN= 7 at IFLAG 1: lambda is after CG+ 0.509318457 L= 25 LA= 10 ITall = 87+ 0 energy= -85.6019298 PES full gradient norm 0.519325791 projected grad norm 0.458281096 lambda guess 0.519320598 C(x) = 8.07901708E-12 step = 0.0484304547 NFUN= 7 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 10 ITall = 87+ 0 energy= -85.6026785 PES full gradient norm 0.337900113 projected grad norm 0.218418557 lambda guess 0.337896734 C(x) = 6.36969101E-11 step = 0.0318485822 NFUN= 9 at IFLAG 2: lambda is after CG+ 0.337896734 finish = true 4 0 -8.560E+01 2.326E-01 3.2E-02 3.1E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.337896734 ICALL= 8 under succsessful IFLAG= 0 L= 25 LA= 10 ITall = 87 + 9 f(x*) = -8.56026785E+01 4.6221052347 2.3924578113 -2.4949386206 5.6188457204 -0.5024939856 0.0253245621 3.5194272490 -2.4726044288 -2.6310129897 -2.5305904295 2.1554597371 -4.3461250052 1.3001860806 -2.1370827431 4.7734010572 -5.0062040123 1.0874728878 -1.3965836781 -2.6208090904 -1.5643883750 4.2814956257 -2.6173303972 4.1515531220 -0.9438683817 -3.0401005586 -1.6166609763 -3.4483468983 -0.7094079463 -4.2519441773 2.1592045297 -0.2202258413 1.5012092446 4.6955282745 0.8010143448 3.3190850948 -2.6547417555 0.6078361408 -0.2536159910 -4.1449306557 2.8037862269 -2.8162492171 1.2010187974 3.1264945003 0.6942367084 2.8116190959 -3.0903403698 1.5866636418 1.9951662076 -3.3737858115 -1.9486762407 0.4498351749 -0.0533256069 -2.7510619374 -1.3228696958 0.3951446749 2.9982554551 1.1961878479 2.1582874564 0.3612363420 -0.7843744913 -1.4019111857 0.7365272219 -1.2105823714 -0.1417271290 -0.6766389249 1.7879664606 C(x)= 6.36962731E-11 new step: at the end of frame of CGFAM L= 25 LA= 10 ITall = 87 + 9 25 10 0.100000001 87 9 predictor step to LA+1 = 11 energy before predictor -85.6026785 guess point of predictor ar 4.58961715 2.44163141 -2.35022828 ar 5.61799498 -0.51359425 0.00521167463 ar 3.50457715 -2.49868612 -2.6433388 ar -2.54004563 2.15699671 -4.34583405 ar 1.3131656 -2.13624342 4.76236735 ar -5.0066057 1.09627698 -1.38666279 ar -2.60646786 -1.55667509 4.28234297 ar -2.60911654 4.15414235 -0.94490383 ar -3.0575341 -1.61451452 -3.44245479 ar -0.709762602 -4.25019929 2.15837705 ar -0.199509517 1.50333562 4.68520738 ar 0.802001631 3.31339517 -2.66497125 ar 0.587608184 -0.264954171 -4.15717187 ar 2.8029906 -2.82368344 1.18766727 ar 3.13735494 0.689991252 2.78950531 ar -3.07743152 1.59250698 1.99609845 ar -3.37488599 -1.94247279 0.45596487 ar -0.0648203668 -2.75601735 -1.32767454 ar 0.407490083 2.99433117 1.18320438 ar 2.15808273 0.348624325 -0.808006523 ar -1.40281893 0.736003683 -1.21499499 ar -0.134339648 -0.676970952 1.77877653 Node 11 ITall 96 25 11 0.100000001 96 0 L= 25 LA= 11 ITall = 96+ 0 energy= -85.5294787 PES full gradient norm 1.63909992 projected grad norm 1.56527853 lambda guess 1.63908353 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.553E+01 GNORM= 1.574E+00 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 0.63521404 NFUN= 1 at IFLAG 1: lambda is after CG+ 1.63908353 L= 25 LA= 11 ITall = 96+ 0 energy= -85.1467244 PES full gradient norm 6.86257492 projected grad norm 6.8533356 lambda guess 6.86250629 C(x) = -3.98007411E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 11 ITall = 96+ 0 energy= -85.5561856 PES full gradient norm 0.798445812 projected grad norm 0.762403115 lambda guess 0.798437827 C(x) = 1.19173939E-11 step = 0.0232970696 NFUN= 3 at IFLAG 2: lambda is after CG+ 0.798437827 1 3 -8.556E+01 9.467E-01 2.3E-02 1.3E-01 step = 0.0996702651 NFUN= 3 at IFLAG 1: lambda is after CG+ 0.798437827 L= 25 LA= 11 ITall = 96+ 0 energy= -85.4924912 PES full gradient norm 3.374106 projected grad norm 3.37140537 lambda guess 3.37407226 C(x) = -4.50400061E-12 step = 0.0996702651 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 11 ITall = 96+ 0 energy= -85.5626096 PES full gradient norm 0.555059172 projected grad norm 0.512597892 lambda guess 0.555053621 C(x) = 4.49058643E-12 step = 0.0228044036 NFUN= 5 at IFLAG 2: lambda is after CG+ 0.555053621 step = 0.049772112 NFUN= 5 at IFLAG 1: lambda is after CG+ 0.555053621 L= 25 LA= 11 ITall = 96+ 0 energy= -85.5672332 PES full gradient norm 0.686899614 projected grad norm 0.66834622 lambda guess 0.686892745 C(x) = -1.67816641E-11 step = 0.049772112 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 11 ITall = 96+ 0 energy= -85.5676427 PES full gradient norm 0.507278001 projected grad norm 0.477838551 lambda guess 0.507272928 C(x) = 6.84071833E-11 step = 0.038724043 NFUN= 7 at IFLAG 2: lambda is after CG+ 0.507272928 step = 0.0443323058 NFUN= 7 at IFLAG 1: lambda is after CG+ 0.507272928 L= 25 LA= 11 ITall = 96+ 0 energy= -85.5707216 PES full gradient norm 0.490610547 projected grad norm 0.470999715 lambda guess 0.49060564 C(x) = 6.03745646E-11 step = 0.0443323058 NFUN= 7 at IFLAG 1: lambda is after CG+ 3.1961556E-12 L= 25 LA= 11 ITall = 96+ 0 energy= -85.5712569 PES full gradient norm 0.296612422 projected grad norm 0.257996584 lambda guess 0.296609456 C(x) = 4.08339646E-11 step = 0.031961556 NFUN= 9 at IFLAG 2: lambda is after CG+ 0.296609456 step = 0.110440591 NFUN= 9 at IFLAG 1: lambda is after CG+ 0.296609456 L= 25 LA= 11 ITall = 96+ 0 energy= -85.5667675 PES full gradient norm 1.02904132 projected grad norm 1.02596096 lambda guess 1.02903103 C(x) = 8.70124291E-12 step = 0.110440591 NFUN= 9 at IFLAG 1: lambda is after CG+ 3.41834288E-12 L= 25 LA= 11 ITall = 96+ 0 energy= -85.5723833 PES full gradient norm 0.240129169 projected grad norm 0.205081563 lambda guess 0.240126768 C(x) = 5.68969622E-12 step = 0.0341834288 NFUN= 11 at IFLAG 2: lambda is after CG+ 0.240126768 finish = true 5 0 -8.557E+01 2.352E-01 3.4E-02 6.2E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.240126768 ICALL= 10 under succsessful IFLAG= 0 L= 25 LA= 11 ITall = 96 + 11 f(x*) = -8.55723833E+01 4.6353007353 2.4989096761 -2.3674642648 5.6173396204 -0.5208565484 0.0103384459 3.5026372301 -2.5113468450 -2.6361038612 -2.5428720787 2.1533808901 -4.3456378232 1.3080232376 -2.1346729774 4.7667504147 -5.0093348393 1.0932905096 -1.3876381960 -2.6110707119 -1.5569210197 4.2816010426 -2.6113883672 4.1514346507 -0.9441899066 -3.0584531785 -1.6181117602 -3.4430524909 -0.7134965525 -4.2512907923 2.1619672257 -0.2047743027 1.5042515236 4.6851501416 0.7986534772 3.3103171010 -2.6692866088 0.5843056263 -0.2728527163 -4.1568938482 2.7989132569 -2.8254129059 1.1927457931 3.1349318850 0.6904081582 2.7875769088 -3.0790479802 1.5920187625 1.9959020297 -3.3777778271 -1.9441092588 0.4570225126 -0.0662336363 -2.7584493958 -1.3242161587 0.4110028353 2.9914862935 1.1795429523 2.1583867580 0.3465260586 -0.8105469769 -1.4036785044 0.7321493688 -1.2122817725 -0.1371367362 -0.6766789339 1.7773474352 C(x)= 5.68963932E-12 new step: at the end of frame of CGFAM L= 25 LA= 11 ITall = 96 + 11 25 11 0.100000001 96 11 predictor step to LA+1 = 12 energy before predictor -85.5723833 guess point of predictor ar 4.59954954 2.54399197 -2.22152278 ar 5.61653569 -0.531438077 -0.0101406395 ar 3.48792569 -2.5365242 -2.64894645 ar -2.55212539 2.15517614 -4.34536088 ar 1.32137006 -2.13394583 4.75540364 ar -5.00954159 1.10230792 -1.37764764 ar -2.59640071 -1.54919017 4.28250139 ar -2.60301223 4.15421728 -0.945276349 ar -3.07582107 -1.61570836 -3.43711769 ar -0.713584497 -4.24946794 2.16088331 ar -0.183681922 1.50631247 4.67483334 ar 0.799879917 3.30484704 -2.67920786 ar 0.564313566 -0.283626715 -4.16915493 ar 2.79840887 -2.8327236 1.17903152 ar 3.1459654 0.686132923 2.76560087 ar -3.06602367 1.59789697 1.9968483 ar -3.37867145 -1.93778892 0.463076662 ar -0.0776274484 -2.76323109 -1.32926803 ar 0.423097332 2.98776521 1.16682102 ar 2.15816032 0.334063917 -0.833997547 ar -1.40452485 0.731901138 -1.2168882 ar -0.129549463 -0.677031819 1.76825958 Node 12 ITall 107 25 12 0.100000001 107 0 L= 25 LA= 12 ITall = 107+ 0 energy= -85.5293358 PES full gradient norm 1.33406865 projected grad norm 1.30141607 lambda guess 1.33405531 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.553E+01 GNORM= 1.312E+00 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 0.76221511 NFUN= 1 at IFLAG 1: lambda is after CG+ 1.33405531 L= 25 LA= 12 ITall = 107+ 0 energy= -85.3164529 PES full gradient norm 4.49267561 projected grad norm 4.4792506 lambda guess 4.49263068 C(x) = -2.74550676E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 12 ITall = 107+ 0 energy= -85.5502501 PES full gradient norm 0.565150176 projected grad norm 0.557257073 lambda guess 0.565144525 C(x) = 4.07293604E-11 step = 0.0260711606 NFUN= 3 at IFLAG 2: lambda is after CG+ 0.565144525 1 3 -8.555E+01 7.297E-01 2.6E-02 4.2E-02 step = 0.142553644 NFUN= 3 at IFLAG 1: lambda is after CG+ 0.565144525 L= 25 LA= 12 ITall = 107+ 0 energy= -85.5095518 PES full gradient norm 2.54069322 projected grad norm 2.53915347 lambda guess 2.54066781 C(x) = -6.21358321E-12 step = 0.120002308 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 12 ITall = 107+ 0 energy= -85.5544707 PES full gradient norm 0.44043078 projected grad norm 0.430487597 lambda guess 0.440426376 C(x) = -1.05183377E-11 step = 0.0276514673 NFUN= 5 at IFLAG 2: lambda is after CG+ 0.440426376 step = 0.0461501128 NFUN= 5 at IFLAG 1: lambda is after CG+ 0.440426376 L= 25 LA= 12 ITall = 107+ 0 energy= -85.5576738 PES full gradient norm 0.514644837 projected grad norm 0.512864735 lambda guess 0.514639691 C(x) = -2.58597605E-11 step = 0.0461501128 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 12 ITall = 107+ 0 energy= -85.5578776 PES full gradient norm 0.386534423 projected grad norm 0.382965478 lambda guess 0.386530558 C(x) = -3.53010713E-11 step = 0.037057531 NFUN= 7 at IFLAG 2: lambda is after CG+ 0.386530558 step = 0.0466659353 NFUN= 7 at IFLAG 1: lambda is after CG+ 0.386530558 L= 25 LA= 12 ITall = 107+ 0 energy= -85.5591818 PES full gradient norm 0.530192314 projected grad norm 0.529372849 lambda guess 0.530187012 C(x) = -2.7277682E-11 step = 0.0466659353 NFUN= 7 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 12 ITall = 107+ 0 energy= -85.5599796 PES full gradient norm 0.247529539 projected grad norm 0.244576671 lambda guess 0.247527064 C(x) = -4.16722009E-11 step = 0.0288164076 NFUN= 9 at IFLAG 2: lambda is after CG+ 0.247527064 step = 0.0707263683 NFUN= 9 at IFLAG 1: lambda is after CG+ 0.247527064 L= 25 LA= 12 ITall = 107+ 0 energy= -85.5591415 PES full gradient norm 0.630408513 projected grad norm 0.63024507 lambda guess 0.630402209 C(x) = 6.39283048E-13 step = 0.0707263683 NFUN= 9 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 12 ITall = 107+ 0 energy= -85.5608636 PES full gradient norm 0.174939739 projected grad norm 0.172677936 lambda guess 0.17493799 C(x) = -6.92201816E-11 step = 0.0295478129 NFUN= 11 at IFLAG 2: lambda is after CG+ 0.17493799 finish = true 5 0 -8.556E+01 2.267E-01 3.0E-02 3.5E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.17493799 ICALL= 10 under succsessful IFLAG= 0 L= 25 LA= 12 ITall = 107 + 11 f(x*) = -8.55608636E+01 4.6349789746 2.5921338108 -2.2329960473 5.6157213596 -0.5368643378 -0.0064573884 3.4869744247 -2.5463056730 -2.6422219369 -2.5541356370 2.1519185653 -4.3458749669 1.3163782561 -2.1319891500 4.7588221371 -5.0109740843 1.0991884143 -1.3788075079 -2.6005856577 -1.5492591297 4.2817488000 -2.6046720029 4.1520057455 -0.9448814685 -3.0760120905 -1.6192881620 -3.4372996909 -0.7165981926 -4.2498296597 2.1638987058 -0.1884149471 1.5073283161 4.6744011812 0.7964847683 3.3017211974 -2.6833399180 0.5627339125 -0.2899419275 -4.1691089467 2.7962844823 -2.8344343967 1.1839947695 3.1449732588 0.6873043767 2.7639447653 -3.0673498137 1.5974833657 1.9959786863 -3.3805272740 -1.9391958291 0.4632013649 -0.0794506703 -2.7664786755 -1.3266870068 0.4269873467 2.9865330713 1.1629078076 2.1580583931 0.3296149838 -0.8350278541 -1.4058016932 0.7298468729 -1.2168806838 -0.1317614121 -0.6774367135 1.7695040136 C(x)= -6.92194894E-11 new step: at the end of frame of CGFAM L= 25 LA= 12 ITall = 107 + 11 25 12 0.100000001 107 11 predictor step to LA+1 = 13 energy before predictor -85.5608636 guess point of predictor ar 4.59650244 2.63351288 -2.08617201 ar 5.61498007 -0.547028462 -0.0272198008 ar 3.47233606 -2.5707306 -2.6555818 ar -2.56323432 2.1539644 -4.34555848 ar 1.33010907 -2.13141251 4.7472124 ar -5.01107064 1.10844579 -1.36872773 ar -2.58559373 -1.54152297 4.28270704 ar -2.5961682 4.15495849 -0.945998287 ar -3.09336529 -1.61660939 -3.43135088 ar -0.716454315 -4.24797898 2.16258283 ar -0.166958488 1.50931112 4.66411762 ar 0.797972374 3.29649158 -2.69294332 ar 0.542863364 -0.300230141 -4.18137356 ar 2.79594351 -2.84161349 1.16989871 ar 3.15608309 0.68293903 2.74209612 ar -3.05422349 1.60339339 1.99699185 ar -3.38127814 -1.93276727 0.469245922 ar -0.0907042346 -2.77101056 -1.33193741 ar 0.438782612 2.98290677 1.15048689 ar 2.15783979 0.317495068 -0.85839917 ar -1.40654983 0.729756662 -1.22148769 ar -0.124003989 -0.677758453 1.76032044 Node 13 ITall 118 25 13 0.100000001 118 0 L= 25 LA= 13 ITall = 118+ 0 energy= -85.5400648 PES full gradient norm 1.20423533 projected grad norm 1.19639412 lambda guess 1.20422328 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.554E+01 GNORM= 1.210E+00 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 0.826471449 NFUN= 1 at IFLAG 1: lambda is after CG+ 1.20422328 L= 25 LA= 13 ITall = 118+ 0 energy= -85.3594513 PES full gradient norm 4.19769478 projected grad norm 4.18022382 lambda guess 4.1976528 C(x) = 5.45791308E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 13 ITall = 118+ 0 energy= -85.5580305 PES full gradient norm 0.524198341 projected grad norm 0.523733083 lambda guess 0.524193099 C(x) = 2.84458107E-11 step = 0.0262748585 NFUN= 3 at IFLAG 2: lambda is after CG+ 0.524193099 1 3 -8.556E+01 7.255E-01 2.6E-02 7.4E-01 step = 0.147005504 NFUN= 3 at IFLAG 1: lambda is after CG+ 0.524193099 L= 25 LA= 13 ITall = 118+ 0 energy= -85.451481 PES full gradient norm 2.58957614 projected grad norm 2.56544523 lambda guess 2.58955024 C(x) = -1.76832343E-11 step = 0.120002308 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 13 ITall = 118+ 0 energy= -85.5595011 PES full gradient norm 0.564531429 projected grad norm 0.560627395 lambda guess 0.564525783 C(x) = 2.19997247E-11 step = 0.0118254735 NFUN= 5 at IFLAG 2: lambda is after CG+ 0.564525783 step = 0.00963829646 NFUN= 5 at IFLAG 1: lambda is after CG+ 0.564525783 L= 25 LA= 13 ITall = 118+ 0 energy= -85.5619741 PES full gradient norm 0.379744621 projected grad norm 0.375242916 lambda guess 0.379740824 C(x) = 3.07987505E-11 step = 0.00963829646 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 13 ITall = 118+ 0 energy= -85.5637267 PES full gradient norm 0.34805917 projected grad norm 0.345316867 lambda guess 0.34805569 C(x) = 5.86889813E-11 step = 0.027167607 NFUN= 7 at IFLAG 2: lambda is after CG+ 0.34805569 step = 0.0714849426 NFUN= 7 at IFLAG 1: lambda is after CG+ 0.34805569 L= 25 LA= 13 ITall = 118+ 0 energy= -85.561316 PES full gradient norm 0.880304528 projected grad norm 0.877517892 lambda guess 0.880295726 C(x) = 1.04658158E-10 step = 0.0714849426 NFUN= 7 at IFLAG 1: lambda is after CG+ 2.77905518E-12 L= 25 LA= 13 ITall = 118+ 0 energy= -85.5653769 PES full gradient norm 0.249382096 projected grad norm 0.243462912 lambda guess 0.249379603 C(x) = 2.79663204E-11 step = 0.0277905518 NFUN= 9 at IFLAG 2: lambda is after CG+ 0.249379603 step = 0.0560174723 NFUN= 9 at IFLAG 1: lambda is after CG+ 0.249379603 L= 25 LA= 13 ITall = 118+ 0 energy= -85.56595 PES full gradient norm 0.450708403 projected grad norm 0.446709921 lambda guess 0.450703896 C(x) = -4.00569097E-12 step = 0.0560174723 NFUN= 9 at IFLAG 1: lambda is after CG+ 3.38611382E-12 L= 25 LA= 13 ITall = 118+ 0 energy= -85.5663728 PES full gradient norm 0.242063105 projected grad norm 0.235113169 lambda guess 0.242060684 C(x) = 3.62245535E-11 step = 0.0338611382 NFUN= 11 at IFLAG 2: lambda is after CG+ 0.242060684 step = 0.0362586093 NFUN= 11 at IFLAG 1: lambda is after CG+ 0.242060684 L= 25 LA= 13 ITall = 118+ 0 energy= -85.5674103 PES full gradient norm 0.184488009 projected grad norm 0.169435139 lambda guess 0.184486164 C(x) = 5.73890792E-11 step = 0.0362586093 NFUN= 11 at IFLAG 1: lambda is after CG+ 3.7711623E-12 L= 25 LA= 13 ITall = 118+ 0 energy= -85.5674118 PES full gradient norm 0.195010646 projected grad norm 0.180589883 lambda guess 0.195008696 C(x) = -1.61166197E-11 step = 0.037711623 NFUN= 13 at IFLAG 2: lambda is after CG+ 0.195008696 finish = true 6 0 -8.557E+01 2.176E-01 3.8E-02 5.1E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.195008696 ICALL= 12 under succsessful IFLAG= 0 L= 25 LA= 13 ITall = 118 + 13 f(x*) = -8.55674118E+01 4.6281369435 2.6791671913 -2.0988786125 5.6145278448 -0.5542738866 -0.0267153714 3.4696187543 -2.5796660927 -2.6516461494 -2.5662617467 2.1541034210 -4.3431022009 1.3260876813 -2.1327089373 4.7492275243 -5.0125662610 1.1078261477 -1.3670201701 -2.5887424361 -1.5433083877 4.2819372203 -2.5963726380 4.1538394889 -0.9415329236 -3.0952476533 -1.6169452406 -3.4313028588 -0.7203248449 -4.2495180121 2.1636355692 -0.1692658766 1.5076504088 4.6645009101 0.7950456252 3.2947613282 -2.6959076854 0.5398514739 -0.3040883209 -4.1813520226 2.7929843880 -2.8446473360 1.1720842811 3.1565713274 0.6813344192 2.7392024418 -3.0536890529 1.6029719876 1.9985124629 -3.3837166946 -1.9333490323 0.4698458322 -0.0931711072 -2.7728086593 -1.3306719498 0.4453758420 2.9806258096 1.1477650711 2.1577509065 0.3138866055 -0.8602992839 -1.4074413343 0.7286629351 -1.2200850189 -0.1250671177 -0.6790260568 1.7606968290 C(x)= -1.61164585E-11 new step: at the end of frame of CGFAM L= 25 LA= 13 ITall = 118 + 13 25 13 0.100000001 118 13 predictor step to LA+1 = 14 energy before predictor -85.5674118 guess point of predictor ar 4.5870242 2.71674174 -1.95099569 ar 5.61382424 -0.563834225 -0.0475198196 ar 3.45520683 -2.6033464 -2.66533398 ar -2.57510814 2.15613767 -4.3429904 ar 1.34015361 -2.13202426 4.73744986 ar -5.01253819 1.11713516 -1.35708269 ar -2.57348812 -1.53542345 4.28295961 ar -2.58785179 4.15688549 -0.943021856 ar -3.11244399 -1.61423848 -3.42535805 ar -0.719858423 -4.24753908 2.16223197 ar -0.147617135 1.50977161 4.65418541 ar 0.796777126 3.2896759 -2.70526405 ar 0.520231917 -0.314055019 -4.19361843 ar 2.79289001 -2.85157361 1.15780609 ar 3.16764047 0.67710279 2.71759494 ar -3.04060727 1.60891713 1.99939891 ar -3.38426435 -1.92687199 0.475840397 ar -0.104219099 -2.7771907 -1.33602781 ar 0.456621671 2.97718959 1.13557097 ar 2.15753971 0.302067395 -0.883512257 ar -1.40811517 0.728663868 -1.22480891 ar -0.117221101 -0.679242162 1.75148188 Node 14 ITall 131 25 14 0.100000001 131 0 L= 25 LA= 14 ITall = 131+ 0 energy= -85.569525 PES full gradient norm 1.0576108 projected grad norm 1.05754123 lambda guess 1.05760023 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.557E+01 GNORM= 1.073E+00 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 0.931602649 NFUN= 1 at IFLAG 1: lambda is after CG+ 1.05760023 L= 25 LA= 14 ITall = 131+ 0 energy= -85.4288858 PES full gradient norm 3.63255807 projected grad norm 3.60835023 lambda guess 3.63252174 C(x) = -8.11867759E-12 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 14 ITall = 131+ 0 energy= -85.5838296 PES full gradient norm 0.465977023 projected grad norm 0.446349894 lambda guess 0.465972363 C(x) = 1.62031029E-11 step = 0.0265360581 NFUN= 3 at IFLAG 2: lambda is after CG+ 0.465972363 1 3 -8.558E+01 5.564E-01 2.7E-02 0.0E+00 step = 0.150418168 NFUN= 3 at IFLAG 1: lambda is after CG+ 0.465972363 L= 25 LA= 14 ITall = 131+ 0 energy= -85.5577756 PES full gradient norm 1.97921489 projected grad norm 1.9755008 lambda guess 1.9791951 C(x) = 4.47511624E-11 step = 0.120002308 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 14 ITall = 131+ 0 energy= -85.586568 PES full gradient norm 0.363740106 projected grad norm 0.339423469 lambda guess 0.363736469 C(x) = 3.25419288E-11 step = 0.0279163205 NFUN= 5 at IFLAG 2: lambda is after CG+ 0.363736469 step = 0.0482901298 NFUN= 5 at IFLAG 1: lambda is after CG+ 0.363736469 L= 25 LA= 14 ITall = 131+ 0 energy= -85.588916 PES full gradient norm 0.388579866 projected grad norm 0.351466933 lambda guess 0.38857598 C(x) = -1.14612127E-11 step = 0.0482901298 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 14 ITall = 131+ 0 energy= -85.5889656 PES full gradient norm 0.335939097 projected grad norm 0.294606901 lambda guess 0.335935738 C(x) = 9.38856955E-12 step = 0.0422004401 NFUN= 7 at IFLAG 2: lambda is after CG+ 0.335935738 step = 0.0561240968 NFUN= 7 at IFLAG 1: lambda is after CG+ 0.335935738 L= 25 LA= 14 ITall = 131+ 0 energy= -85.5886636 PES full gradient norm 0.596569705 projected grad norm 0.570103363 lambda guess 0.59656374 C(x) = -8.5143792E-12 step = 0.0561240968 NFUN= 7 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 14 ITall = 131+ 0 energy= -85.5900906 PES full gradient norm 0.247451234 projected grad norm 0.181479363 lambda guess 0.247448759 C(x) = -2.96897179E-11 step = 0.0263168178 NFUN= 9 at IFLAG 2: lambda is after CG+ 0.247448759 finish = true 4 0 -8.559E+01 1.980E-01 2.6E-02 3.4E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.247448759 ICALL= 8 under succsessful IFLAG= 0 L= 25 LA= 14 ITall = 131 + 9 f(x*) = -8.55900906E+01 4.6118034444 2.7529589781 -1.9609504159 5.6121290929 -0.5701863143 -0.0486511938 3.4539805527 -2.6089895251 -2.6656733195 -2.5774622633 2.1582085569 -4.3401335051 1.3384839858 -2.1346274536 4.7376500515 -5.0143292088 1.1181547085 -1.3544964819 -2.5762253937 -1.5380250618 4.2839705966 -2.5874271933 4.1576467198 -0.9379853242 -3.1142937020 -1.6127945468 -3.4252787314 -0.7222587862 -4.2494577334 2.1613614802 -0.1475507252 1.5078160890 4.6555518336 0.7937710532 3.2875509488 -2.7058360949 0.5175520733 -0.3144541864 -4.1937891983 2.7907447975 -2.8555282982 1.1592082601 3.1689532027 0.6754242624 2.7135954263 -3.0401643559 1.6094882916 2.0020816848 -3.3866963915 -1.9274433444 0.4759144501 -0.1078339286 -2.7795822460 -1.3363450725 0.4648703021 2.9751174427 1.1328868390 2.1556896839 0.2957969021 -0.8836876761 -1.4106842174 0.7296921106 -1.2252924075 -0.1173747309 -0.6819041948 1.7548258847 C(x)= -2.9689421E-11 new step: at the end of frame of CGFAM L= 25 LA= 14 ITall = 131 + 9 25 14 0.100000001 131 9 predictor step to LA+1 = 15 energy before predictor -85.5900906 guess point of predictor ar 4.56843804 2.78724105 -1.81216252 ar 5.6115796 -0.57916919 -0.0693527898 ar 3.43968011 -2.63215682 -2.6793303 ar -2.58609464 2.16005454 -4.34028142 ar 1.3527017 -2.13370613 4.72585418 ar -5.01413831 1.12737103 -1.34479411 ar -2.56072224 -1.52990361 4.28490108 ar -2.57894495 4.16062352 -0.939932123 ar -3.13132188 -1.61021905 -3.41934114 ar -0.721574149 -4.24730438 2.16003701 ar -0.125908021 1.51011506 4.64511211 ar 0.795775833 3.2826587 -2.71514046 ar 0.498176138 -0.324384597 -4.20604008 ar 2.79084544 -2.86209505 1.1448026 ar 3.17990301 0.671345227 2.69235151 ar -3.02712283 1.61538151 2.00272424 ar -3.38702295 -1.92091436 0.481902283 ar -0.118553299 -2.78374687 -1.34167209 ar 0.475366256 2.9718696 1.12093675 ar 2.15564668 0.284547736 -0.906884702 ar -1.41112451 0.729599567 -1.22997234 ar -0.109514748 -0.681878298 1.74530694 Node 15 ITall 140 25 15 0.100000001 140 0 L= 25 LA= 15 ITall = 140+ 0 energy= -85.6134206 PES full gradient norm 0.982885718 projected grad norm 0.971164794 lambda guess 0.982875889 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.561E+01 GNORM= 9.822E-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 1.01812772 NFUN= 1 at IFLAG 1: lambda is after CG+ 0.982875889 L= 25 LA= 15 ITall = 140+ 0 energy= -85.4738692 PES full gradient norm 4.02572674 projected grad norm 3.99771369 lambda guess 4.02568648 C(x) = -4.11089594E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 15 ITall = 140+ 0 energy= -85.624684 PES full gradient norm 0.536333531 projected grad norm 0.479649399 lambda guess 0.536328167 C(x) = -4.43410014E-11 step = 0.0247178075 NFUN= 3 at IFLAG 2: lambda is after CG+ 0.536328167 1 3 -8.562E+01 5.638E-01 2.5E-02 7.8E-02 step = 0.102919644 NFUN= 3 at IFLAG 1: lambda is after CG+ 0.536328167 L= 25 LA= 15 ITall = 140+ 0 energy= -85.5945477 PES full gradient norm 2.33490739 projected grad norm 2.31955347 lambda guess 2.33488404 C(x) = -3.63598771E-11 step = 0.102919644 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 15 ITall = 140+ 0 energy= -85.6271485 PES full gradient norm 0.41255391 projected grad norm 0.331220587 lambda guess 0.412549784 C(x) = -3.4351529E-12 step = 0.0219632371 NFUN= 5 at IFLAG 2: lambda is after CG+ 0.412549784 step = 0.0462859988 NFUN= 5 at IFLAG 1: lambda is after CG+ 0.412549784 L= 25 LA= 15 ITall = 140+ 0 energy= -85.6294649 PES full gradient norm 0.418349735 projected grad norm 0.322761206 lambda guess 0.418345551 C(x) = -1.53798609E-11 step = 0.0462859988 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 15 ITall = 140+ 0 energy= -85.6294742 PES full gradient norm 0.398495375 projected grad norm 0.297624587 lambda guess 0.39849139 C(x) = -3.72796766E-13 step = 0.0435336273 NFUN= 7 at IFLAG 2: lambda is after CG+ 0.39849139 step = 0.0540492507 NFUN= 7 at IFLAG 1: lambda is after CG+ 0.39849139 L= 25 LA= 15 ITall = 140+ 0 energy= -85.629878 PES full gradient norm 0.508564735 projected grad norm 0.42369672 lambda guess 0.50855965 C(x) = -1.82826657E-11 step = 0.0540492507 NFUN= 7 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 15 ITall = 140+ 0 energy= -85.6307435 PES full gradient norm 0.314729612 projected grad norm 0.154804066 lambda guess 0.314726465 C(x) = 1.62380121E-11 step = 0.0295478682 NFUN= 9 at IFLAG 2: lambda is after CG+ 0.314726465 finish = true 4 0 -8.563E+01 1.601E-01 3.0E-02 3.2E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.314726465 ICALL= 8 under succsessful IFLAG= 0 L= 25 LA= 15 ITall = 140 + 9 f(x*) = -8.56307435E+01 4.5901523132 2.8238995003 -1.8209170735 5.6101618641 -0.5855237464 -0.0700329368 3.4391029083 -2.6378952567 -2.6788517521 -2.5881825251 2.1619889193 -4.3375347510 1.3505322824 -2.1360494441 4.7271929587 -5.0161826319 1.1279029465 -1.3428366824 -2.5640704747 -1.5327406156 4.2854157278 -2.5783090209 4.1607944564 -0.9346362033 -3.1324892077 -1.6091555556 -3.4200193858 -0.7244766669 -4.2495789353 2.1597057738 -0.1267882139 1.5083321918 4.6461497981 0.7936119899 3.2803777762 -2.7164930049 0.4959149863 -0.3250323311 -4.2060072177 2.7882616123 -2.8658415033 1.1465992521 3.1811609106 0.6706513983 2.6875607921 -3.0261184164 1.6156410635 2.0050758957 -3.3893869740 -1.9216327915 0.4820841746 -0.1211153580 -2.7855028080 -1.3414985748 0.4852379137 2.9693019261 1.1171156161 2.1547120729 0.2797873020 -0.9078810735 -1.4123038349 0.7290270663 -1.2278125598 -0.1111472307 -0.6835631130 1.7465746467 C(x)= 1.62378497E-11 new step: at the end of frame of CGFAM L= 25 LA= 15 ITall = 140 + 9 25 15 0.100000001 140 9 predictor step to LA+1 = 16 energy before predictor -85.6307435 guess point of predictor ar 4.54461548 2.85451573 -1.67125372 ar 5.60975414 -0.593871167 -0.0906665181 ar 3.42486019 -2.66048871 -2.69255659 ar -2.59660612 2.16364146 -4.33795734 ar 1.36496693 -2.13489379 4.71526321 ar -5.0157873 1.13706608 -1.33333005 ar -2.54823249 -1.52433546 4.28629474 ar -2.56989037 4.16375416 -0.937112594 ar -3.14940065 -1.60668641 -3.41401397 ar -0.723501778 -4.24719813 2.15841443 ar -0.10505749 1.51080945 4.6356063 ar 0.795833155 3.27571362 -2.72566212 ar 0.476765166 -0.334897968 -4.21826139 ar 2.78862063 -2.87203361 1.13201392 ar 3.19198493 0.666641745 2.66679595 ar -3.01317734 1.62150833 2.00548329 ar -3.38947713 -1.91503196 0.488053818 ar -0.131578523 -2.78949184 -1.34684295 ar 0.494746701 2.96631085 1.10554764 ar 2.15476253 0.26901418 -0.930978462 ar -1.41262619 0.728991773 -1.23270847 ar -0.103123999 -0.683368734 1.73692893 Node 16 ITall 149 25 16 0.100000001 149 0 L= 25 LA= 16 ITall = 149+ 0 energy= -85.6773448 PES full gradient norm 0.897152221 projected grad norm 0.846631474 lambda guess 0.897143249 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.568E+01 GNORM= 8.515E-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 1.17438065 NFUN= 1 at IFLAG 1: lambda is after CG+ 0.897143249 L= 25 LA= 16 ITall = 149+ 0 energy= -85.5706008 PES full gradient norm 3.44356674 projected grad norm 3.4017672 lambda guess 3.4435323 C(x) = 2.30897726E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 16 ITall = 149+ 0 energy= -85.6859019 PES full gradient norm 0.532479029 projected grad norm 0.391978924 lambda guess 0.532473704 C(x) = -1.58491763E-11 step = 0.0247568997 NFUN= 3 at IFLAG 2: lambda is after CG+ 0.532473704 1 3 -8.569E+01 4.281E-01 2.5E-02 1.0E-01 step = 0.119032013 NFUN= 3 at IFLAG 1: lambda is after CG+ 0.532473704 L= 25 LA= 16 ITall = 149+ 0 energy= -85.6597955 PES full gradient norm 2.13528135 projected grad norm 2.0991759 lambda guess 2.13525999 C(x) = -4.18380392E-11 step = 0.119032013 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 16 ITall = 149+ 0 energy= -85.6876301 PES full gradient norm 0.464168242 projected grad norm 0.284597631 lambda guess 0.464163601 C(x) = -1.60295057E-12 step = 0.023544234 NFUN= 5 at IFLAG 2: lambda is after CG+ 0.464163601 step = 0.0455892353 NFUN= 5 at IFLAG 1: lambda is after CG+ 0.464163601 L= 25 LA= 16 ITall = 149+ 0 energy= -85.6894066 PES full gradient norm 0.44675204 projected grad norm 0.234828441 lambda guess 0.446747572 C(x) = 5.12511222E-12 step = 0.0455892353 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 16 ITall = 149+ 0 energy= -85.6894078 PES full gradient norm 0.451049757 projected grad norm 0.242362268 lambda guess 0.451045247 C(x) = 1.14746014E-11 step = 0.0467932781 NFUN= 7 at IFLAG 2: lambda is after CG+ 0.451045247 step = 0.066140765 NFUN= 7 at IFLAG 1: lambda is after CG+ 0.451045247 L= 25 LA= 16 ITall = 149+ 0 energy= -85.6889379 PES full gradient norm 0.604380295 projected grad norm 0.459452651 lambda guess 0.604374251 C(x) = 4.96596757E-11 step = 0.066140765 NFUN= 7 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 16 ITall = 149+ 0 energy= -85.6901908 PES full gradient norm 0.412869884 projected grad norm 0.146764782 lambda guess 0.412865755 C(x) = -1.64877864E-11 step = 0.0291530289 NFUN= 9 at IFLAG 2: lambda is after CG+ 0.412865755 finish = true 4 0 -8.569E+01 1.492E-01 2.9E-02 3.4E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.412865755 ICALL= 8 under succsessful IFLAG= 0 L= 25 LA= 16 ITall = 149 + 9 f(x*) = -8.56901908E+01 4.5599438625 2.8873972620 -1.6783123709 5.6089004295 -0.5991679662 -0.0911006332 3.4251646007 -2.6655622849 -2.6910227349 -2.5981823880 2.1654510352 -4.3350024951 1.3619254754 -2.1366603298 4.7169717021 -5.0170205388 1.1369173175 -1.3318745195 -2.5519984808 -1.5273202546 4.2860097179 -2.5687793369 4.1634508376 -0.9315322055 -3.1494675422 -1.6057815012 -3.4149103187 -0.7265888441 -4.2492002687 2.1582657012 -0.1067715806 1.5092202444 4.6361648405 0.7940312893 3.2736610811 -2.7277587109 0.4754731170 -0.3353471991 -4.2181007904 2.7864022093 -2.8750398500 1.1342915300 3.1935140972 0.6671464296 2.6615844889 -3.0118123104 1.6216047573 2.0073470799 -3.3914252751 -1.9158585511 0.4878134162 -0.1332498061 -2.7910065911 -1.3464708764 0.5062063664 2.9642739677 1.1008650406 2.1533037656 0.2636473920 -0.9315936616 -1.4132999873 0.7285111935 -1.2308776357 -0.1042245105 -0.6848766595 1.7382131866 C(x)= -1.64876215E-11 new step: at the end of frame of CGFAM L= 25 LA= 16 ITall = 149 + 9 25 16 0.100000001 149 9 predictor step to LA+1 = 17 energy before predictor -85.6901908 guess point of predictor ar 4.51270388 2.91435999 -1.52786472 ar 5.60858756 -0.606926853 -0.11168598 ar 3.41088806 -2.687592 -2.704898 ar -2.60643084 2.16690252 -4.3357534 ar 1.37669807 -2.13530839 4.70485212 ar -5.01648819 1.14609698 -1.32252962 ar -2.53574206 -1.51858346 4.2869204 ar -2.56048413 4.16644424 -0.934628639 ar -3.16637156 -1.6034129 -3.40880531 ar -0.725270948 -4.246597 2.15699089 ar -0.0848504026 1.51187409 4.62555929 ar 0.796452661 3.26922498 -2.73669487 ar 0.456466858 -0.345162921 -4.23037281 ar 2.78700772 -2.88089794 1.11945313 ar 3.20416821 0.663080701 2.6413987 ar -2.9990229 1.62746131 2.00754739 ar -3.39129897 -1.90916588 0.493809771 ar -0.143527273 -2.79482732 -1.35185659 ar 0.514441858 2.96150921 1.08981736 ar 2.1535163 0.25347058 -0.954622695 ar -1.41354748 0.728529298 -1.23597698 ar -0.0960789999 -0.684514733 1.72842478 Node 17 ITall 158 25 17 0.100000001 158 0 L= 25 LA= 17 ITall = 158+ 0 energy= -85.7606784 PES full gradient norm 0.848329504 projected grad norm 0.722892661 lambda guess 0.848321021 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.576E+01 GNORM= 7.217E-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 1.38559728 NFUN= 1 at IFLAG 1: lambda is after CG+ 0.848321021 L= 25 LA= 17 ITall = 158+ 0 energy= -85.6837464 PES full gradient norm 2.90411663 projected grad norm 2.83969142 lambda guess 2.90408759 C(x) = 4.08981174E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 17 ITall = 158+ 0 energy= -85.7669489 PES full gradient norm 0.587270567 projected grad norm 0.328429659 lambda guess 0.587264695 C(x) = -4.06701632E-11 step = 0.0250241312 NFUN= 3 at IFLAG 2: lambda is after CG+ 0.587264695 1 3 -8.577E+01 3.434E-01 2.5E-02 1.3E-01 step = 0.12900993 NFUN= 3 at IFLAG 1: lambda is after CG+ 0.587264695 L= 25 LA= 17 ITall = 158+ 0 energy= -85.7507488 PES full gradient norm 1.73801673 projected grad norm 1.65963748 lambda guess 1.73799935 C(x) = -5.12066699E-11 step = 0.120002308 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 17 ITall = 158+ 0 energy= -85.7681906 PES full gradient norm 0.555315625 projected grad norm 0.255275833 lambda guess 0.555310072 C(x) = 2.19888772E-12 step = 0.0251281752 NFUN= 5 at IFLAG 2: lambda is after CG+ 0.555310072 finish = true 2 0 -8.577E+01 2.627E-01 2.5E-02 4.9E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.555310072 ICALL= 4 under succsessful IFLAG= 0 L= 25 LA= 17 ITall = 158 + 5 f(x*) = -8.57681906E+01 4.5201364226 2.9287294161 -1.5302009362 5.6085614597 -0.6090299174 -0.1116222687 3.4109671073 -2.6880867947 -2.7042497578 -2.6067649349 2.1677746192 -4.3344865615 1.3756020748 -2.1360147202 4.7051489168 -5.0159955228 1.1460901668 -1.3219347256 -2.5361460493 -1.5194337344 4.2859832049 -2.5599616674 4.1661554939 -0.9326627675 -3.1662188007 -1.6027789020 -3.4090514425 -0.7261512640 -4.2469660499 2.1566848240 -0.0854361896 1.5108677248 4.6256118835 0.7954050436 3.2695205160 -2.7377297709 0.4565507871 -0.3449216705 -4.2306801550 2.7869741673 -2.8816549232 1.1196441270 3.2054599956 0.6640709044 2.6387995828 -2.9982031663 1.6270345397 2.0079694099 -3.3914032022 -1.9090770989 0.4936541595 -0.1436979862 -2.7952386229 -1.3520911674 0.5197566284 2.9613077799 1.0878917374 2.1474572550 0.2435779610 -0.9529483917 -1.4158584542 0.7292786605 -1.2354120973 -0.0978139886 -0.6853221065 1.7307325864 C(x)= 2.19886573E-12 new step: at the end of frame of CGFAM L= 25 LA= 17 ITall = 158 + 5 25 17 0.100000001 158 5 predictor step to LA+1 = 18 energy before predictor -85.7681906 guess point of predictor ar 4.47196737 2.95389596 -1.37946126 ar 5.60825186 -0.616525922 -0.132215579 ar 3.39668068 -2.71005466 -2.71820605 ar -2.61497163 2.16911709 -4.33539582 ar 1.39051167 -2.13457449 4.69299224 ar -5.01552475 1.15527068 -1.31266418 ar -2.51983913 -1.51059065 4.28701104 ar -2.55173177 4.16918499 -0.936004935 ar -3.18314191 -1.60048955 -3.40291566 ar -0.724723329 -4.24431665 2.15544827 ar -0.0634417882 1.51364736 4.61499976 ar 0.797957368 3.26504748 -2.74653656 ar 0.437534037 -0.354767549 -4.24291375 ar 2.78758388 -2.88741839 1.10478186 ar 3.21595263 0.6598814 2.61893868 ar -2.98551622 1.63294444 2.00811696 ar -3.39126386 -1.90239552 0.499669965 ar -0.153954114 -2.79900794 -1.35744756 ar 0.527327774 2.9585682 1.07708476 ar 2.14842717 0.234637726 -0.976186713 ar -1.41581707 0.729203095 -1.24058205 ar -0.0894516045 -0.684859259 1.7206557 Node 18 ITall 163 25 18 0.100000001 163 0 L= 25 LA= 18 ITall = 163+ 0 energy= -85.8603615 PES full gradient norm 0.907270357 projected grad norm 0.697977026 lambda guess 0.907261284 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.586E+01 GNORM= 6.925E-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 1.44404296 NFUN= 1 at IFLAG 1: lambda is after CG+ 0.907261284 L= 25 LA= 18 ITall = 163+ 0 energy= -85.7922557 PES full gradient norm 3.11834666 projected grad norm 3.03763267 lambda guess 3.11831548 C(x) = 4.5084334E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 18 ITall = 163+ 0 energy= -85.8663906 PES full gradient norm 0.758329961 projected grad norm 0.447606566 lambda guess 0.758322378 C(x) = -1.09127545E-11 step = 0.0259621514 NFUN= 3 at IFLAG 2: lambda is after CG+ 0.758322378 1 3 -8.587E+01 4.709E-01 2.6E-02 3.3E-01 step = 0.0653147345 NFUN= 3 at IFLAG 1: lambda is after CG+ 0.758322378 L= 25 LA= 18 ITall = 163+ 0 energy= -85.8654695 PES full gradient norm 1.10900429 projected grad norm 0.90578115 lambda guess 1.1089932 C(x) = -3.81924538E-12 step = 0.0653147345 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 18 ITall = 163+ 0 energy= -85.8692154 PES full gradient norm 0.716571314 projected grad norm 0.349985455 lambda guess 0.716564149 C(x) = -2.83887305E-12 step = 0.0302585444 NFUN= 5 at IFLAG 2: lambda is after CG+ 0.716564149 step = 0.0515027322 NFUN= 5 at IFLAG 1: lambda is after CG+ 0.716564149 L= 25 LA= 18 ITall = 163+ 0 energy= -85.8710503 PES full gradient norm 0.729326264 projected grad norm 0.360214965 lambda guess 0.729318971 C(x) = 7.49167551E-12 step = 0.0515027322 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 18 ITall = 163+ 0 energy= -85.8713105 PES full gradient norm 0.678307141 projected grad norm 0.246688977 lambda guess 0.678300358 C(x) = -4.42604606E-12 step = 0.0380765218 NFUN= 7 at IFLAG 2: lambda is after CG+ 0.678300358 finish = true 3 0 -8.587E+01 2.510E-01 3.8E-02 4.7E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.678300358 ICALL= 6 under succsessful IFLAG= 0 L= 25 LA= 18 ITall = 163 + 7 f(x*) = -8.58713105E+01 4.4786563415 2.9806137596 -1.3843218959 5.6059078193 -0.6203602401 -0.1322174635 3.4004387402 -2.7140216797 -2.7184487338 -2.6154697028 2.1717331828 -4.3335121615 1.3881223628 -2.1365271800 4.6957069621 -5.0181293655 1.1548817765 -1.3121294164 -2.5255239841 -1.5146867542 4.2881253166 -2.5509505228 4.1699453817 -0.9302112398 -3.1815420946 -1.5996795196 -3.4048391416 -0.7269005936 -4.2469967583 2.1547742395 -0.0659772157 1.5128205532 4.6167061417 0.7973399989 3.2616424628 -2.7471050553 0.4375346000 -0.3530439542 -4.2427722118 2.7858747283 -2.8907983837 1.1090923127 3.2180956680 0.6648340537 2.6097803310 -2.9845924882 1.6334123608 2.0099460363 -3.3929620721 -1.9038806904 0.4986546420 -0.1560022024 -2.8014408574 -1.3571033959 0.5451586739 2.9561821226 1.0691458949 2.1467480635 0.2285499038 -0.9759011056 -1.4158652922 0.7280963937 -1.2359134244 -0.0926063869 -0.6851294303 1.7216192735 C(x)= -4.4260018E-12 new step: at the end of frame of CGFAM L= 25 LA= 18 ITall = 163 + 7 25 18 0.100000001 163 7 predictor step to LA+1 = 19 energy before predictor -85.8713105 guess point of predictor ar 4.42953172 3.00196348 -1.23288784 ar 5.60593308 -0.627308485 -0.152810504 ar 3.38561545 -2.73542283 -2.73237036 ar -2.62360524 2.17270192 -4.33469051 ar 1.40337328 -2.13480799 4.68316247 ar -5.01728651 1.16411785 -1.30293527 ar -2.50840494 -1.50525852 4.28899397 ar -2.54283224 4.17286625 -0.934381078 ar -3.19869375 -1.59750589 -3.39842858 ar -0.72516162 -4.24396449 2.15363397 ar -0.0436206103 1.5157183 4.60585024 ar 0.799980518 3.25765585 -2.75583063 ar 0.41851777 -0.36313606 -4.25502603 ar 2.7867286 -2.89607899 1.09361426 ar 3.22828216 0.659937027 2.59122777 ar -2.97203751 1.63925541 2.00983229 ar -3.39258013 -1.89698695 0.504815494 ar -0.165965746 -2.80486261 -1.36250896 ar 0.550182548 2.95378341 1.05947304 ar 2.14795785 0.220479358 -0.999180228 ar -1.41581702 0.728178928 -1.24175032 ar -0.0837933196 -0.684627987 1.71140473 Node 19 ITall 170 25 19 0.100000001 170 0 L= 25 LA= 19 ITall = 170+ 0 energy= -85.9906243 PES full gradient norm 0.922928549 projected grad norm 0.564055365 lambda guess 0.92291932 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.599E+01 GNORM= 5.503E-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 1.81732613 NFUN= 1 at IFLAG 1: lambda is after CG+ 0.92291932 L= 25 LA= 19 ITall = 170+ 0 energy= -85.9514334 PES full gradient norm 2.22755433 projected grad norm 2.07691509 lambda guess 2.22753205 C(x) = -6.61745455E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 19 ITall = 170+ 0 energy= -85.9947036 PES full gradient norm 0.815269831 projected grad norm 0.318821044 lambda guess 0.815261678 C(x) = 7.51879342E-12 step = 0.0276373181 NFUN= 3 at IFLAG 2: lambda is after CG+ 0.815261678 1 3 -8.599E+01 3.254E-01 2.8E-02 2.4E-01 step = 0.0979378924 NFUN= 3 at IFLAG 1: lambda is after CG+ 0.815261678 L= 25 LA= 19 ITall = 170+ 0 energy= -85.9960648 PES full gradient norm 0.964482117 projected grad norm 0.57735747 lambda guess 0.964472473 C(x) = -1.96464441E-11 step = 0.0979378924 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 19 ITall = 170+ 0 energy= -85.99717 PES full gradient norm 0.834613168 projected grad norm 0.336564185 lambda guess 0.834604822 C(x) = -2.14114204E-11 step = 0.0586598459 NFUN= 5 at IFLAG 2: lambda is after CG+ 0.834604822 step = 0.0518682594 NFUN= 5 at IFLAG 1: lambda is after CG+ 0.834604822 L= 25 LA= 19 ITall = 170+ 0 energy= -85.9989337 PES full gradient norm 0.846795717 projected grad norm 0.342857607 lambda guess 0.846787249 C(x) = 2.12346614E-11 step = 0.0518682594 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 19 ITall = 170+ 0 energy= -85.9990891 PES full gradient norm 0.814868877 projected grad norm 0.260980446 lambda guess 0.814860729 C(x) = -2.0041065E-11 step = 0.0403721897 NFUN= 7 at IFLAG 2: lambda is after CG+ 0.814860729 step = 0.0772031712 NFUN= 7 at IFLAG 1: lambda is after CG+ 0.814860729 L= 25 LA= 19 ITall = 170+ 0 energy= -85.998751 PES full gradient norm 0.983973114 projected grad norm 0.600613152 lambda guess 0.983963275 C(x) = -3.33717127E-11 step = 0.0772031712 NFUN= 7 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 19 ITall = 170+ 0 energy= -85.9999735 PES full gradient norm 0.818748288 projected grad norm 0.263024048 lambda guess 0.8187401 C(x) = 5.48766117E-11 step = 0.035502656 NFUN= 9 at IFLAG 2: lambda is after CG+ 0.8187401 step = 0.0350333093 NFUN= 9 at IFLAG 1: lambda is after CG+ 0.8187401 L= 25 LA= 19 ITall = 170+ 0 energy= -86.0010481 PES full gradient norm 0.80096528 projected grad norm 0.19615422 lambda guess 0.800957271 C(x) = 5.61954571E-11 step = 0.0350333093 NFUN= 9 at IFLAG 1: lambda is after CG+ 4.47681642E-12 L= 25 LA= 19 ITall = 170+ 0 energy= -86.0011014 PES full gradient norm 0.8122944 projected grad norm 0.23706802 lambda guess 0.812286277 C(x) = 6.82431561E-11 step = 0.0447681642 NFUN= 11 at IFLAG 2: lambda is after CG+ 0.812286277 step = 0.0603550404 NFUN= 11 at IFLAG 1: lambda is after CG+ 0.812286277 L= 25 LA= 19 ITall = 170+ 0 energy= -86.0019093 PES full gradient norm 0.825884347 projected grad norm 0.268782532 lambda guess 0.825876088 C(x) = 6.77244516E-11 step = 0.0603550404 NFUN= 11 at IFLAG 1: lambda is after CG+ 4.68919684E-12 L= 25 LA= 19 ITall = 170+ 0 energy= -86.0019811 PES full gradient norm 0.807440625 projected grad norm 0.208631496 lambda guess 0.807432551 C(x) = 2.74850037E-11 step = 0.0468919684 NFUN= 13 at IFLAG 2: lambda is after CG+ 0.807432551 finish = true 6 0 -8.600E+01 2.104E-01 4.7E-02 6.4E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.807432551 ICALL= 12 under succsessful IFLAG= 0 L= 25 LA= 19 ITall = 170 + 13 f(x*) = -8.60019811E+01 4.4030941074 3.0327724089 -1.2470025813 5.6085558278 -0.6309136799 -0.1542761296 3.3949842212 -2.7476809006 -2.7225177449 -2.6243561278 2.1817736680 -4.3226386048 1.3925858940 -2.1345160419 4.6900647509 -5.0135410594 1.1618793001 -1.3005096732 -2.5196368177 -1.5144959236 4.2807439533 -2.5321616083 4.1716292817 -0.9133267029 -3.1897147681 -1.5926581570 -3.4035903237 -0.7323435719 -4.2467669397 2.1524472851 -0.0494298999 1.5151780201 4.6030754842 0.7961178753 3.2538333972 -2.7666423696 0.4201830192 -0.3601226419 -4.2548577751 2.7854531719 -2.8980971409 1.1027322247 3.2332884365 0.6651152241 2.5827304774 -2.9627549407 1.6403876506 2.0134324763 -3.3927062510 -1.8984947436 0.5010184422 -0.1612795406 -2.8054396270 -1.3615403589 0.5791662864 2.9527870937 1.0474001711 2.1465415952 0.2076437171 -1.0037308850 -1.4111741940 0.7282250642 -1.2381817806 -0.0807230847 -0.6866406408 1.7139156896 C(x)= 2.74847288E-11 new step: at the end of frame of CGFAM L= 25 LA= 19 ITall = 170 + 13 25 19 0.100000001 170 13 predictor step to LA+1 = 20 energy before predictor -86.0019811 guess point of predictor ar 4.35837575 3.0489873 -1.09321607 ar 5.60814396 -0.637261058 -0.1746249 ar 3.37859947 -2.76703904 -2.73808147 ar -2.63236652 2.18123045 -4.32582561 ar 1.40963471 -2.13284551 4.67636988 ar -5.01332244 1.17148846 -1.29171979 ar -2.50064579 -1.50352812 4.2829876 ar -2.52582176 4.17475631 -0.921005604 ar -3.20836292 -1.59129248 -3.39631947 ar -0.729407607 -4.24326759 2.1515048 ar -0.0261050796 1.51816582 4.59268205 ar 0.799402169 3.25048386 -2.77356599 ar 0.400888647 -0.370716985 -4.26713963 ar 2.78651961 -2.90304139 1.08573451 ar 3.24264054 0.659355165 2.56559413 ar -2.95174705 1.646042 2.0127187 ar -3.39230329 -1.8913497 0.507812136 ar -0.172024118 -2.80876521 -1.36710735 ar 0.579359537 2.95055444 1.03973946 ar 2.14798743 0.201712444 -1.02625156 ar -1.41189973 0.728299909 -1.24461343 ar -0.0724217232 -0.685803755 1.70328266 Node 20 ITall 183 25 20 0.100000001 183 0 L= 25 LA= 20 ITall = 183+ 0 energy= -86.1475001 PES full gradient norm 0.97719431 projected grad norm 0.440823324 lambda guess 0.977184538 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.615E+01 GNORM= 4.139E-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 2.41598491 NFUN= 1 at IFLAG 1: lambda is after CG+ 0.977184538 L= 25 LA= 20 ITall = 183+ 0 energy= -86.1328745 PES full gradient norm 1.56636202 projected grad norm 1.27335287 lambda guess 1.56634635 C(x) = 9.47653392E-12 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 20 ITall = 183+ 0 energy= -86.1503479 PES full gradient norm 0.929385616 projected grad norm 0.286248709 lambda guess 0.929376322 C(x) = 4.65335357E-11 step = 0.0339928625 NFUN= 3 at IFLAG 2: lambda is after CG+ 0.929376322 1 3 -8.615E+01 2.898E-01 3.4E-02 3.1E-01 step = 0.0990508089 NFUN= 3 at IFLAG 1: lambda is after CG+ 0.929376322 L= 25 LA= 20 ITall = 183+ 0 energy= -86.150393 PES full gradient norm 1.03693768 projected grad norm 0.515959797 lambda guess 1.03692731 C(x) = 3.55898989E-11 step = 0.0990508089 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 20 ITall = 183+ 0 energy= -86.1517951 PES full gradient norm 0.930307849 projected grad norm 0.264394386 lambda guess 0.930298546 C(x) = 4.73343897E-11 step = 0.0498805376 NFUN= 5 at IFLAG 2: lambda is after CG+ 0.930298546 finish = true 2 0 -8.615E+01 2.672E-01 5.0E-02 5.6E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.930298546 ICALL= 4 under succsessful IFLAG= 0 L= 25 LA= 20 ITall = 183 + 5 f(x*) = -8.61517951E+01 4.3570289908 3.0578741298 -1.0949913960 5.6061291639 -0.6365160732 -0.1737772954 3.3820982570 -2.7680496109 -2.7376188387 -2.6330292612 2.1834976298 -4.3253986428 1.4079437002 -2.1342867220 4.6780701135 -5.0135847492 1.1720476958 -1.2911047578 -2.5026206538 -1.5045170526 4.2830810093 -2.5258527336 4.1760215470 -0.9188127665 -3.2068366328 -1.5908318595 -3.3974614557 -0.7289733787 -4.2442416630 2.1503122352 -0.0273789893 1.5175553826 4.5943966212 0.7999298458 3.2495059694 -2.7722453906 0.4022385531 -0.3690728685 -4.2681117911 2.7879423724 -2.9046538151 1.0882735953 3.2444984406 0.6642753000 2.5585262609 -2.9522122991 1.6453399693 2.0130097286 -3.3916800185 -1.8918567351 0.5061284179 -0.1731247570 -2.8108393854 -1.3676672767 0.5927993541 2.9488341280 1.0350572571 2.1440114266 0.1927740955 -1.0236425693 -1.4135378109 0.7290013523 -1.2425960631 -0.0754203569 -0.6859831042 1.7054239397 C(x)= 4.73339163E-11 new step: at the end of frame of CGFAM L= 25 LA= 20 ITall = 183 + 5 25 20 0.100000001 183 5 predictor step to LA+1 = 21 energy before predictor -86.1517951 guess point of predictor ar 4.31257999 3.07231166 -0.940849823 ar 5.60612026 -0.643012449 -0.194295586 ar 3.36501375 -2.78720564 -2.75327509 ar -2.6409071 2.18250098 -4.32867104 ar 1.42533072 -2.13232795 4.66403519 ar -5.01331367 1.18154501 -1.28243789 ar -2.48323466 -1.49335146 4.28530598 ar -2.51950669 4.17889553 -0.926930235 ar -3.22579004 -1.58955831 -3.38996221 ar -0.726124259 -4.2405475 2.14960826 ar -0.00379938708 1.52066527 4.58366027 ar 0.803108604 3.24635201 -2.77943313 ar 0.3826742 -0.379996034 -4.28019922 ar 2.78872426 -2.90927558 1.07076807 ar 3.25347897 0.657531214 2.54280348 ar -2.94111136 1.65113472 2.01223775 ar -3.39140171 -1.88461029 0.513258856 ar -0.183649207 -2.81375013 -1.37312228 ar 0.590304641 2.94694553 1.02833298 ar 2.14625246 0.188630492 -1.04668505 ar -1.41393573 0.728935908 -1.24943119 ar -0.0665192686 -0.685110348 1.69436265 Node 21 ITall 188 25 21 0.100000001 188 0 L= 25 LA= 21 ITall = 188+ 0 energy= -86.3140201 PES full gradient norm 1.04368123 projected grad norm 0.438992262 lambda guess 1.04367079 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.631E+01 GNORM= 4.078E-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 2.4523229 NFUN= 1 at IFLAG 1: lambda is after CG+ 1.04367079 L= 25 LA= 21 ITall = 188+ 0 energy= -86.3036321 PES full gradient norm 1.68866695 projected grad norm 1.3820594 lambda guess 1.68865007 C(x) = -1.71998145E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 21 ITall = 188+ 0 energy= -86.3172101 PES full gradient norm 1.0354988 projected grad norm 0.400418052 lambda guess 1.03548845 C(x) = -2.71929305E-11 step = 0.0390186559 NFUN= 3 at IFLAG 2: lambda is after CG+ 1.03548845 1 3 -8.632E+01 4.084E-01 3.9E-02 7.8E-01 step = 0.048078972 NFUN= 3 at IFLAG 1: lambda is after CG+ 1.03548845 L= 25 LA= 21 ITall = 188+ 0 energy= -86.3206626 PES full gradient norm 1.02552591 projected grad norm 0.335153853 lambda guess 1.02551565 C(x) = 8.27069981E-12 step = 0.048078972 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 21 ITall = 188+ 0 energy= -86.3206834 PES full gradient norm 1.03359342 projected grad norm 0.355964408 lambda guess 1.03358309 C(x) = 1.51587137E-11 step = 0.0521297991 NFUN= 5 at IFLAG 2: lambda is after CG+ 1.03358309 step = 0.0705954771 NFUN= 5 at IFLAG 1: lambda is after CG+ 1.03358309 L= 25 LA= 21 ITall = 188+ 0 energy= -86.3180669 PES full gradient norm 1.28927129 projected grad norm 0.838729545 lambda guess 1.2892584 C(x) = -6.3527661E-14 step = 0.0705954771 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 21 ITall = 188+ 0 energy= -86.3219427 PES full gradient norm 1.00951789 projected grad norm 0.266598416 lambda guess 1.0095078 C(x) = -2.0795059E-11 step = 0.0256331573 NFUN= 7 at IFLAG 2: lambda is after CG+ 1.0095078 finish = true 3 0 -8.632E+01 2.690E-01 2.6E-02 3.6E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 1.0095078 ICALL= 6 under succsessful IFLAG= 0 L= 25 LA= 21 ITall = 188 + 7 f(x*) = -8.63219427E+01 4.2962918447 3.0786911212 -0.9452745836 5.6049404570 -0.6433624124 -0.1935885478 3.3729153624 -2.7894341228 -2.7517125681 -2.6392997334 2.1866853910 -4.3239670344 1.4215453622 -2.1335298647 4.6666698108 -5.0145117131 1.1810381050 -1.2824070852 -2.4901038505 -1.4988906783 4.2852574359 -2.5165594926 4.1790408259 -0.9185928416 -3.2208443198 -1.5867197025 -3.3928966397 -0.7271555824 -4.2431636512 2.1480713127 -0.0075185750 1.5191490801 4.5849254795 0.8052527728 3.2434687737 -2.7788479217 0.3843540405 -0.3746300323 -4.2791516723 2.7875451313 -2.9101617734 1.0769853930 3.2573732690 0.6710184273 2.5280202670 -2.9387650854 1.6519292250 2.0140678598 -3.3924787071 -1.8870554842 0.5110490563 -0.1827190853 -2.8153340154 -1.3731934178 0.6151733685 2.9465525873 1.0191386659 2.1424309841 0.1766735620 -1.0480729340 -1.4154617178 0.7305940371 -1.2471605219 -0.0668895737 -0.6864628873 1.6995496416 C(x)= -2.07948511E-11 new step: at the end of frame of CGFAM L= 25 LA= 21 ITall = 188 + 7 25 21 0.100000001 188 7 predictor step to LA+1 = 22 energy before predictor -86.3219427 guess point of predictor ar 4.25591488 3.09153378 -0.79002682 ar 5.6052265 -0.649771297 -0.214283598 ar 3.35385545 -2.80803303 -2.76775946 ar -2.64757942 2.18464264 -4.32841543 ar 1.43987872 -2.13127061 4.65197623 ar -5.01394112 1.19066215 -1.27374791 ar -2.46900055 -1.48634028 4.28749454 ar -2.51095025 4.18187849 -0.928794658 ar -3.24103416 -1.5861558 -3.38466378 ar -0.724048632 -4.23881545 2.14775157 ar 0.0169908242 1.52263801 4.57387282 ar 0.807895489 3.24103563 -2.78618197 ar 0.364369727 -0.386894699 -4.29150099 ar 2.78862181 -2.91456199 1.05792553 ar 3.26538022 0.660902538 2.51599329 ar -2.92825072 1.65752535 2.01283835 ar -3.39193116 -1.87919774 0.518731944 ar -0.193476065 -2.81784879 -1.37863064 ar 0.606461474 2.94476223 1.01471297 ar 2.14562739 0.175519192 -1.07076844 ar -1.41547814 0.730114061 -1.25456332 ar -0.0578959091 -0.685251997 1.68719161 Node 22 ITall 195 25 22 0.100000001 195 0 L= 25 LA= 22 ITall = 195+ 0 energy= -86.4920208 PES full gradient norm 1.0147471 projected grad norm 0.396367974 lambda guess 1.01473695 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.649E+01 GNORM= 3.631E-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 2.75441645 NFUN= 1 at IFLAG 1: lambda is after CG+ 1.01473695 L= 25 LA= 22 ITall = 195+ 0 energy= -86.4830382 PES full gradient norm 1.76353404 projected grad norm 1.49164365 lambda guess 1.7635164 C(x) = 5.81933024E-12 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 22 ITall = 195+ 0 energy= -86.4945085 PES full gradient norm 1.03042692 projected grad norm 0.430222569 lambda guess 1.03041662 C(x) = -2.6865678E-11 step = 0.0381591888 NFUN= 3 at IFLAG 2: lambda is after CG+ 1.03041662 1 3 -8.649E+01 4.404E-01 3.8E-02 1.2E+00 step = 0.0310600236 NFUN= 3 at IFLAG 1: lambda is after CG+ 1.03041662 L= 25 LA= 22 ITall = 195+ 0 energy= -86.4979219 PES full gradient norm 0.9949119 projected grad norm 0.328612296 lambda guess 0.994901951 C(x) = -2.134619E-11 step = 0.0310600236 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 22 ITall = 195+ 0 energy= -86.4984761 PES full gradient norm 1.03142497 projected grad norm 0.424177374 lambda guess 1.03141466 C(x) = -4.7197664E-11 step = 0.0497273347 NFUN= 5 at IFLAG 2: lambda is after CG+ 1.03141466 step = 0.0518937578 NFUN= 5 at IFLAG 1: lambda is after CG+ 1.03141466 L= 25 LA= 22 ITall = 195+ 0 energy= -86.4999262 PES full gradient norm 1.06774313 projected grad norm 0.497772015 lambda guess 1.06773245 C(x) = -6.1002979E-11 step = 0.0518937578 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 22 ITall = 195+ 0 energy= -86.5009143 PES full gradient norm 0.982108867 projected grad norm 0.273967306 lambda guess 0.982099046 C(x) = -8.41629657E-11 step = 0.0315756955 NFUN= 7 at IFLAG 2: lambda is after CG+ 0.982099046 finish = true 3 0 -8.650E+01 2.767E-01 3.2E-02 3.1E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.982099046 ICALL= 6 under succsessful IFLAG= 0 L= 25 LA= 22 ITall = 195 + 7 f(x*) = -8.65009143E+01 4.2275070918 3.0959127820 -0.7950417812 5.6052347114 -0.6510836331 -0.2156764492 3.3649548918 -2.8160206808 -2.7632201564 -2.6458958597 2.1928373539 -4.3207177946 1.4351602668 -2.1304547917 4.6566614749 -5.0120740353 1.1894658966 -1.2725442000 -2.4767651654 -1.4936256602 4.2829207561 -2.5037682441 4.1826737227 -0.9144490621 -3.2335414787 -1.5820565418 -3.3888257598 -0.7267831720 -4.2407669370 2.1459879402 0.0132230117 1.5225193460 4.5737821974 0.8095965041 3.2374173233 -2.7891354473 0.3653666849 -0.3810903627 -4.2931572559 2.7899366807 -2.9148419816 1.0654431007 3.2701609576 0.6767607488 2.4997728700 -2.9222020968 1.6583609109 2.0157058957 -3.3907628511 -1.8803208717 0.5157156727 -0.1908907213 -2.8192499137 -1.3787141769 0.6273391444 2.9440309323 1.0069242689 2.1409409608 0.1602905443 -1.0729811494 -1.4133560542 0.7305066358 -1.2489662082 -0.0578177035 -0.6852100470 1.6893163955 C(x)= -8.41621241E-11 new step: at the end of frame of CGFAM L= 25 LA= 22 ITall = 195 + 7 25 22 0.100000001 195 7 predictor step to LA+1 = 23 energy before predictor -86.5009143 guess point of predictor ar 4.19659939 3.10729578 -0.638122364 ar 5.60551802 -0.657055072 -0.235907216 ar 3.34219516 -2.83195704 -2.78078014 ar -2.65473673 2.18806303 -4.32773207 ar 1.45506644 -2.12846748 4.64040615 ar -5.01212581 1.19948869 -1.26428627 ar -2.45307366 -1.4786468 4.28668246 ar -2.500553 4.18524631 -0.929432744 ar -3.25622888 -1.58285906 -3.37920558 ar -0.722764708 -4.23576824 2.14625608 ar 0.0389883484 1.52604783 4.56275975 ar 0.811672215 3.23619028 -2.795485 ar 0.345050053 -0.395289808 -4.30495448 ar 2.79057506 -2.91914886 1.04387739 ar 3.27657433 0.661358789 2.4931527 ar -2.91370394 1.66367852 2.01352054 ar -3.39060473 -1.87208875 0.524403984 ar -0.202509483 -2.82129765 -1.38412355 ar 0.611668027 2.94248434 1.00509481 ar 2.14569951 0.16421239 -1.09493909 ar -1.41407984 0.729895802 -1.25823471 ar -0.0488501075 -0.68401314 1.6762501 Node 23 ITall 202 25 23 0.100000001 202 0 L= 25 LA= 23 ITall = 202+ 0 energy= -86.6556087 PES full gradient norm 0.820923326 projected grad norm 0.262845664 lambda guess 0.820915117 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.666E+01 GNORM= 2.272E-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 4.40180898 NFUN= 1 at IFLAG 1: lambda is after CG+ 0.820915117 L= 25 LA= 23 ITall = 202+ 0 energy= -86.6529027 PES full gradient norm 1.11559394 projected grad norm 0.816109987 lambda guess 1.11558279 C(x) = 1.75449713E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 23 ITall = 202+ 0 energy= -86.6566662 PES full gradient norm 0.818819016 projected grad norm 0.273346995 lambda guess 0.818810828 C(x) = -1.355138E-11 step = 0.0415724836 NFUN= 3 at IFLAG 2: lambda is after CG+ 0.818810828 1 3 -8.666E+01 2.774E-01 4.2E-02 1.1E+00 step = 0.0368911537 NFUN= 3 at IFLAG 1: lambda is after CG+ 0.818810828 L= 25 LA= 23 ITall = 202+ 0 energy= -86.6581658 PES full gradient norm 0.797726969 projected grad norm 0.22208984 lambda guess 0.797718992 C(x) = 7.97604557E-12 step = 0.0368911537 NFUN= 3 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 23 ITall = 202+ 0 energy= -86.6584774 PES full gradient norm 0.814836846 projected grad norm 0.289225935 lambda guess 0.814828698 C(x) = 4.63926226E-12 step = 0.0632321472 NFUN= 5 at IFLAG 2: lambda is after CG+ 0.814828698 step = 0.0547337281 NFUN= 5 at IFLAG 1: lambda is after CG+ 0.814828698 L= 25 LA= 23 ITall = 202+ 0 energy= -86.658133 PES full gradient norm 0.908924139 projected grad norm 0.505272825 lambda guess 0.90891505 C(x) = -3.29071743E-11 step = 0.0547337281 NFUN= 5 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 23 ITall = 202+ 0 energy= -86.659305 PES full gradient norm 0.785821994 projected grad norm 0.203664636 lambda guess 0.785814136 C(x) = -2.94668087E-11 step = 0.0249907503 NFUN= 7 at IFLAG 2: lambda is after CG+ 0.785814136 finish = true 3 0 -8.666E+01 2.054E-01 2.5E-02 3.4E-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.785814136 ICALL= 6 under succsessful IFLAG= 0 L= 25 LA= 23 ITall = 202 + 7 f(x*) = -8.66593050E+01 4.1797872182 3.1075852654 -0.6410429260 5.6054097093 -0.6570863970 -0.2380232403 3.3506732454 -2.8402121126 -2.7759954156 -2.6538868849 2.1953377998 -4.3220553628 1.4530834044 -2.1261740979 4.6430896800 -5.0102559351 1.2001544783 -1.2626091190 -2.4574666915 -1.4821480298 4.2838868487 -2.4957126557 4.1865186184 -0.9205713647 -3.2513119642 -1.5798518376 -3.3824162697 -0.7227021916 -4.2369402902 2.1446158798 0.0374685451 1.5259177638 4.5630889857 0.8156772620 3.2327408959 -2.7943461630 0.3451038307 -0.3914707164 -4.3069462735 2.7924958220 -2.9193082164 1.0499397378 3.2788542612 0.6743022575 2.4806024561 -2.9109362770 1.6636849666 2.0152996906 -3.3892695229 -1.8730169919 0.5214076592 -0.2000024586 -2.8230219653 -1.3851671189 0.6184265768 2.9408788704 1.0038518870 2.1433322421 0.1529031276 -1.0990148766 -1.4137230584 0.7309525509 -1.2574310133 -0.0472113270 -0.6853098463 1.6787209399 C(x)= -2.94665141E-11 new step: at the end of frame of CGFAM L= 25 LA= 23 ITall = 202 + 7 25 23 0.100000001 202 7 predictor step to LA+1 = 24 energy before predictor -86.659305 guess point of predictor ar 4.1572856 3.11882352 -0.482663228 ar 5.60574717 -0.663042174 -0.257195995 ar 3.32367448 -2.85202093 -2.79594777 ar -2.66315267 2.18692608 -4.33190799 ar 1.4739811 -2.12533348 4.62549259 ar -5.01124265 1.20984437 -1.25518976 ar -2.43157868 -1.46541856 4.28904635 ar -2.49491758 4.18845505 -0.939985736 ar -3.27645782 -1.58215796 -3.37119074 ar -0.718714986 -4.23135557 2.14570412 ar 0.0639937835 1.52951129 4.55190192 ar 0.815750449 3.23323854 -2.80126514 ar 0.324760309 -0.407579707 -4.3177476 ar 2.79217383 -2.92353542 1.02534285 ar 3.28412767 0.652428563 2.48025741 ar -2.90382195 1.66899935 2.01222476 ar -3.38977901 -1.86432075 0.531594133 ar -0.212874732 -2.82420755 -1.39005471 ar 0.599376184 2.94013502 1.00264389 ar 2.14927442 0.162479604 -1.11893492 ar -1.41462523 0.729813342 -1.26710136 ar -0.0390631212 -0.683464586 1.66441922 Node 24 ITall 209 25 24 0.100000001 209 0 L= 25 LA= 24 ITall = 209+ 0 energy= -86.7688269 PES full gradient norm 0.472465746 projected grad norm 0.152082527 lambda guess 0.472461021 C(x) = 0. ************************************************* N= 67 INITIAL VALUES: F= -8.677E+01 GNORM= 1.324E-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 7.55160668 NFUN= 1 at IFLAG 1: lambda is after CG+ 0.472461021 L= 25 LA= 24 ITall = 209+ 0 energy= -86.7678451 PES full gradient norm 0.688773825 projected grad norm 0.541399743 lambda guess 0.688766937 C(x) = -1.92890756E-11 step = 0.120002308 NFUN= 1 at IFLAG 1: lambda is after CG+ 4.07635392E-311 L= 25 LA= 24 ITall = 209+ 0 energy= -86.7691803 PES full gradient norm 0.474055249 projected grad norm 0.176172662 lambda guess 0.474050508 C(x) = 3.81211393E-11 step = 0.0407892758 NFUN= 3 at IFLAG 2: lambda is after CG+ 0.474050508 finish = true 1 0 -8.677E+01 1.794E-01 4.1E-02 1.5E+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 NFUN= 0 at IFLAG 0: lambda is after CG+ 0.474050508 ICALL= 2 under succsessful IFLAG= 0 L= 25 LA= 24 ITall = 209 + 3 f(x*) = -8.67691803E+01 4.1556393472 3.1186751300 -0.4826268494 5.6060984869 -0.6631934979 -0.2573435831 3.3244853937 -2.8527694209 -2.7953223240 -2.6629960087 2.1877642284 -4.3314751351 1.4740101727 -2.1250509065 4.6257703116 -5.0114700734 1.2099608559 -1.2550733415 -2.4321354335 -1.4658902995 4.2889464817 -2.4945616361 4.1887002670 -0.9391442402 -3.2760771601 -1.5818716458 -3.3716216463 -0.7187078901 -4.2316368219 2.1455874775 0.0637691835 1.5294079513 4.5520176431 0.8164383974 3.2329586323 -2.8008202993 0.3247495511 -0.4070625157 -4.3176326560 2.7922766483 -2.9233667775 1.0258575815 3.2841649580 0.6544241660 2.4784808221 -2.9035719028 1.6689801299 2.0124519956 -3.3897286896 -1.8645482316 0.5313365187 -0.2124258807 -2.8238946217 -1.3900966727 0.6004603590 2.9398027644 1.0026469896 2.1473642763 0.1606943443 -1.1194646608 -1.4131625456 0.7292530310 -1.2664565183 -0.0387497265 -0.6832220116 1.6633911160 C(x)= 3.81207581E-11 new step: at the end of frame of CGFAM L= 25 LA= 24 ITall = 209 + 3 25 24 0.100000001 209 3 predictor step to LA+1 = 25 energy before predictor -86.7691803 L= 25 LA= 25 ITall = 212+ 0 energy= -86.8097822 PES full gradient norm 0.000760848728 projected grad norm 0.000743751806 lambda guess 0.00076084112 at IteGS= 0 ok - proj norm less then tolerance 0.100000001 successful convergence (no ERROR) at the end of frame of CGFAM L= 25 LA= 25 ITall = 212 + 0 25 25 0.100000001 212 0 predictor step to LA+1 = 26 energy before predictor -86.8097822 --- Sum of Gradient Calculations -- >> 212