diff --git a/docs/additional_tools.rst b/docs/additional_tools.rst index 493923c0a1..f3dc20b969 100644 --- a/docs/additional_tools.rst +++ b/docs/additional_tools.rst @@ -535,6 +535,9 @@ The following options are specific to using MCSCF multideterminants from Gamess. +----------------------+-----------+-------------+----------------------------------------------+ | ``-optDetCoeffs`` | - | no | Enables the optimization of CI coefficients | +----------------------+-----------+-------------+----------------------------------------------+ + | ``-degenerated `` | - | no | Keep the degeneracy of the CI coefficients | + | | | | during optimization | + +----------------------+-----------+-------------+----------------------------------------------+ - keyword **-ci** Path/name of the file containing the CI expansion in a Gamess Format. diff --git a/src/QMCTools/QMCGaussianParserBase.cpp b/src/QMCTools/QMCGaussianParserBase.cpp index 40b7d37eae..df5f96d9dd 100644 --- a/src/QMCTools/QMCGaussianParserBase.cpp +++ b/src/QMCTools/QMCGaussianParserBase.cpp @@ -70,6 +70,7 @@ QMCGaussianParserBase::QMCGaussianParserBase() FixValence(false), singledetH5(false), optDetCoeffs(false), + degenerated(false), usingCSF(false), isSpinor(false), NumberOfAtoms(0), @@ -135,6 +136,7 @@ QMCGaussianParserBase::QMCGaussianParserBase(int argc, char** argv) FixValence(false), singledetH5(false), optDetCoeffs(false), + degenerated(false), usingCSF(false), isSpinor(false), NumberOfAtoms(0), @@ -1041,17 +1043,25 @@ void QMCGaussianParserBase::createSPOSetsH5(xmlNodePtr spoUP, xmlNodePtr spoDN) xmlNodePtr QMCGaussianParserBase::createMultiDeterminantSetCIHDF5() { xmlNodePtr multislaterdet = xmlNewNode(NULL, (const xmlChar*)"multideterminant"); - if (optDetCoeffs) + if (optDetCoeffs) { xmlNewProp(multislaterdet, (const xmlChar*)"optimize", (const xmlChar*)"yes"); - else + } else { xmlNewProp(multislaterdet, (const xmlChar*)"optimize", (const xmlChar*)"no"); - if (isSpinor) + } + + if (isSpinor) { xmlNewProp(multislaterdet, (const xmlChar*)"spo_0", (const xmlChar*)"spo-up"); - else - { + } else { xmlNewProp(multislaterdet, (const xmlChar*)"spo_up", (const xmlChar*)"spo-up"); xmlNewProp(multislaterdet, (const xmlChar*)"spo_dn", (const xmlChar*)"spo-dn"); } + + if (degenerated) { + xmlNewProp(multislaterdet, (const xmlChar*)"degenerated", (const xmlChar*)"yes"); + } else { + xmlNewProp(multislaterdet, (const xmlChar*)"degenerated", (const xmlChar*)"no"); + } + xmlNodePtr detlist = xmlNewNode(NULL, (const xmlChar*)"detlist"); std::ostringstream nstates, cisize, cinca, cincb, cinea, cineb, ci_thr; cisize << ci_size; @@ -1170,10 +1180,19 @@ xmlNodePtr QMCGaussianParserBase::createMultiDeterminantSetCIHDF5() xmlNodePtr QMCGaussianParserBase::createMultiDeterminantSet() { xmlNodePtr multislaterdet = xmlNewNode(NULL, (const xmlChar*)"multideterminant"); - if (optDetCoeffs) + if (optDetCoeffs) { xmlNewProp(multislaterdet, (const xmlChar*)"optimize", (const xmlChar*)"yes"); - else + } else { xmlNewProp(multislaterdet, (const xmlChar*)"optimize", (const xmlChar*)"no"); + } + + if (degenerated) { + std::cout << "The degeneracy of the CI coefficients will be kept during optimization. " << std::endl; + xmlNewProp(multislaterdet, (const xmlChar*)"degenerated", (const xmlChar*)"yes"); + } else { + xmlNewProp(multislaterdet, (const xmlChar*)"degenerated", (const xmlChar*)"no"); + } + xmlNewProp(multislaterdet, (const xmlChar*)"spo_up", (const xmlChar*)"spo-up"); xmlNewProp(multislaterdet, (const xmlChar*)"spo_dn", (const xmlChar*)"spo-dn"); if (usingCSF) @@ -1241,6 +1260,7 @@ xmlNodePtr QMCGaussianParserBase::createMultiDeterminantSet() std::vector>::reverse_iterator it(order.rbegin()); std::vector>::reverse_iterator last(order.rend()); int iv = 0; + int csf_id = 0; while (it != last) { int nq = (*it).second; @@ -1262,31 +1282,100 @@ xmlNodePtr QMCGaussianParserBase::createMultiDeterminantSet() { coeff << coeff2csf[nq].second; } - std::ostringstream tag; - tag << "CSFcoeff_" << iv; - xmlNewProp(csf, (const xmlChar*)"id", (const xmlChar*)tag.str().c_str()); - xmlNewProp(csf, (const xmlChar*)"exctLvl", (const xmlChar*)exct.str().c_str()); - xmlNewProp(csf, (const xmlChar*)"coeff", (const xmlChar*)coeff.str().c_str()); - xmlNewProp(csf, (const xmlChar*)"qchem_coeff", (const xmlChar*)qc_coeff.str().c_str()); - xmlNewProp(csf, (const xmlChar*)"occ", (const xmlChar*)CSFocc[nq].substr(0, ci_nstates).c_str()); - for (int i = 0; i < CSFexpansion[nq].size(); i++) + + static std::string last_written_value; + static xmlNodePtr last_csf_node = nullptr; + static int last_csf_index = -1; + static int last_csf_next_det = 0; + + bool skip_csf_header = false; + int start_det_index = 0; + int csf_index_for_dets = iv; + + if (degenerated) { - xmlNodePtr ci = xmlNewNode(NULL, (const xmlChar*)"det"); - std::ostringstream coeff0; - coeff0 << CSFexpansion[nq][i]; - std::ostringstream tag0; - tag0 << "csf_" << iv << "-" << i; - xmlNewProp(ci, (const xmlChar*)"id", (const xmlChar*)tag0.str().c_str()); - xmlNewProp(ci, (const xmlChar*)"coeff", (const xmlChar*)coeff0.str().c_str()); - xmlNewProp(ci, (const xmlChar*)"alpha", (const xmlChar*)CSFalpha[nq][i].substr(0, ci_nstates).c_str()); - xmlNewProp(ci, (const xmlChar*)"beta", (const xmlChar*)CSFbeta[nq][i].substr(0, ci_nstates).c_str()); - xmlAddChild(csf, ci); + double current_val = std::stod(qc_coeff.str()); + double last_val = last_written_value.empty() ? 0.0 : std::stod(last_written_value); + if (std::abs(current_val) == std::abs(last_val)) + { + skip_csf_header = true; + csf_index_for_dets = last_csf_index; + start_det_index = last_csf_next_det; + } + else + { + last_written_value = qc_coeff.str(); + } } - xmlAddChild(detlist, csf); - it++; - iv++; + + xmlNodePtr csf_node = nullptr; + + if (!skip_csf_header) + { + csf_node = xmlNewNode(NULL, (const xmlChar*)"csf"); + + std::string id_str = "CSFcoeff_" + std::to_string(csf_id); + + xmlNewProp(csf_node, (const xmlChar*)"id", (const xmlChar*)id_str.c_str()); + xmlNewProp(csf_node, (const xmlChar*)"exctLvl", (const xmlChar*)exct.str().c_str()); + xmlNewProp(csf_node, (const xmlChar*)"coeff", (const xmlChar*)coeff.str().c_str()); + xmlNewProp(csf_node, (const xmlChar*)"qchem_coeff", (const xmlChar*)(degenerated ? last_written_value.c_str() : qc_coeff.str().c_str())); + xmlNewProp(csf_node, (const xmlChar*)"occ", (const xmlChar*)CSFocc[nq].substr(0, ci_nstates).c_str()); + + xmlAddChild(detlist, csf_node); + + last_csf_node = csf_node; + last_csf_index = csf_id; + last_csf_next_det = 0; + start_det_index = 0; + + csf_index_for_dets = csf_id; + ++csf_id; + } + else + { + csf_node = last_csf_node; + } + + std::string parent_qchem_coeff_str = degenerated ? last_written_value : qc_coeff.str(); + double parent_qchem_coeff_val = std::stod(parent_qchem_coeff_str); + + int det_index = start_det_index; + for (int i = 0; i < (int)CSFexpansion[nq].size(); ++i) + { + xmlNodePtr ci = xmlNewNode(NULL, (const xmlChar*)"det"); + + std::string det_id_str = "csf_" + std::to_string(csf_index_for_dets) + "-" + std::to_string(det_index); + double det_coeff_val = CSFexpansion[nq][i]; + std::string coeff_str = std::to_string(det_coeff_val); + + xmlNewProp(ci, (const xmlChar*)"id", (const xmlChar*)det_id_str.c_str()); + if (parent_qchem_coeff_str != qc_coeff.str()) + { + std::string neg_qc = std::to_string(-std::stod(coeff_str.c_str())); + xmlNewProp(ci, (const xmlChar*)"coeff", (const xmlChar*)neg_qc.c_str()); + } + else + { + xmlNewProp(ci, (const xmlChar*)"coeff", (const xmlChar*)coeff_str.c_str()); + } + xmlNewProp(ci, (const xmlChar*)"alpha", (const xmlChar*)CSFalpha[nq][i].substr(0, ci_nstates).c_str()); + xmlNewProp(ci, (const xmlChar*)"beta", (const xmlChar*)CSFbeta[nq][i].substr(0, ci_nstates).c_str()); + + if (csf_node) xmlAddChild(csf_node, ci); + ++det_index; + } + + if (csf_node == last_csf_node) + last_csf_next_det = det_index; + + ++it; + ++iv; } + xmlAddChild(multislaterdet, detlist); + + xmlSetProp(detlist, BAD_CAST "size", BAD_CAST std::to_string(csf_id).c_str()); } else // usingCSF @@ -1343,18 +1432,43 @@ xmlNodePtr QMCGaussianParserBase::createMultiDeterminantSet() { coeff << CIcoeff[i]; } - std::ostringstream tag; - tag << "CIcoeff_" << iv++; - xmlNewProp(ci, (const xmlChar*)"id", (const xmlChar*)tag.str().c_str()); - xmlNewProp(ci, (const xmlChar*)"coeff", (const xmlChar*)coeff.str().c_str()); - xmlNewProp(ci, (const xmlChar*)"qc_coeff", (const xmlChar*)qc_coeff.str().c_str()); - xmlNewProp(ci, (const xmlChar*)"alpha", (const xmlChar*)CIalpha[i].substr(0, ci_nstates).c_str()); - xmlNewProp(ci, (const xmlChar*)"beta", (const xmlChar*)CIbeta[i].substr(0, ci_nstates).c_str()); - xmlAddChild(detlist, ci); - } - } + + static std::string last_written_value; + bool should_write = true; + + if(degenerated) + { + double current_val = std::stod(qc_coeff.str()); + double last_val = last_written_value.empty() ? 0.0 : std::stod(last_written_value); + if (std::abs(current_val) == std::abs(last_val)) + { + should_write = false; + } + else + { + should_write = true; + } + } + + if (should_write) + { + xmlNodePtr ci = xmlNewNode(NULL, (const xmlChar*)"ci"); + std::ostringstream tag; + tag << "CIcoeff_" << iv++; + xmlNewProp(ci, (const xmlChar*)"id", (const xmlChar*)tag.str().c_str()); + xmlNewProp(ci, (const xmlChar*)"coeff", (const xmlChar*)coeff.str().c_str()); + xmlNewProp(ci, (const xmlChar*)"qc_coeff", (const xmlChar*)qc_coeff.str().c_str()); + xmlNewProp(ci, (const xmlChar*)"alpha", (const xmlChar*)CIalpha[i].substr(0, ci_nstates).c_str()); + xmlNewProp(ci, (const xmlChar*)"beta", (const xmlChar*)CIbeta[i].substr(0, ci_nstates).c_str()); + xmlAddChild(detlist, ci); + + last_written_value = qc_coeff.str(); + } + } xmlAddChild(multislaterdet, detlist); - } //usingCSF + xmlSetProp(detlist, BAD_CAST "size", BAD_CAST std::to_string(iv).c_str()); + } + } return multislaterdet; } @@ -2603,10 +2717,18 @@ void QMCGaussianParserBase::PrepareSPOSetsFromH5(xmlNodePtr spoUP, xmlNodePtr sp xmlNodePtr QMCGaussianParserBase::createMultiDeterminantSetFromH5() { xmlNodePtr multislaterdet = xmlNewNode(NULL, (const xmlChar*)"multideterminant"); - if (optDetCoeffs) + if (optDetCoeffs) { xmlNewProp(multislaterdet, (const xmlChar*)"optimize", (const xmlChar*)"yes"); - else + } else { xmlNewProp(multislaterdet, (const xmlChar*)"optimize", (const xmlChar*)"no"); + } + + if (degenerated) { + xmlNewProp(multislaterdet, (const xmlChar*)"degenerated", (const xmlChar*)"yes"); + } else { + xmlNewProp(multislaterdet, (const xmlChar*)"degenerated", (const xmlChar*)"no"); + } + xmlNewProp(multislaterdet, (const xmlChar*)"spo_up", (const xmlChar*)"spo-up"); xmlNewProp(multislaterdet, (const xmlChar*)"spo_dn", (const xmlChar*)"spo-dn"); xmlNodePtr detlist = xmlNewNode(NULL, (const xmlChar*)"detlist"); diff --git a/src/QMCTools/QMCGaussianParserBase.h b/src/QMCTools/QMCGaussianParserBase.h index 336f6519a1..e025664b8d 100644 --- a/src/QMCTools/QMCGaussianParserBase.h +++ b/src/QMCTools/QMCGaussianParserBase.h @@ -55,6 +55,7 @@ struct QMCGaussianParserBase bool FixValence; bool singledetH5; bool optDetCoeffs; + bool degenerated; bool usingCSF; bool isSpinor; int IonChargeIndex; diff --git a/src/QMCTools/convert4qmc.cpp b/src/QMCTools/convert4qmc.cpp index 06bcae2d58..5d063f2b47 100644 --- a/src/QMCTools/convert4qmc.cpp +++ b/src/QMCTools/convert4qmc.cpp @@ -40,7 +40,7 @@ int main(int argc, char** argv) std::cout << "[-nojastrow -hdf5 -prefix title -addCusp -production -NbImages NimageX NimageY NimageZ]" << std::endl; std::cout << "[-psi_tag psi0 -ion_tag ion0 -gridtype log|log0|linear -first ri -last rf]" << std::endl; std::cout << "[-size npts -multidet multidet.h5 -ci file.out -threshold cimin -TargetState state_number " - "-NaturalOrbitals NumToRead -optDetCoeffs]" + "-NaturalOrbitals NumToRead -optDetCoeffs -degenerated]" << std::endl; std::cout << "Defaults : -gridtype log -first 1e-6 -last 100 -size 1001 -ci required -threshold 0.01 -TargetState " "0 -prefix sample" @@ -82,7 +82,7 @@ int main(int argc, char** argv) bool debug = false; bool prod = false; bool ci = false, zeroCI = false, orderByExcitation = false, addCusp = false, multidet = false, - optDetCoeffs = false; + optDetCoeffs = false,degenerated = false; double thres = 1e-20; int readNO = 0; // if > 0, read Natural Orbitals from gamess output int readGuess = 0; // if > 0, read Initial Guess from gamess output @@ -174,6 +174,10 @@ int main(int argc, char** argv) { optDetCoeffs = true; } + else if (a == "-degenerated") + { + degenerated = true; + } else if (a == "-TargetState") { TargetState = atoi(argv[++iargc]); @@ -286,6 +290,7 @@ int main(int argc, char** argv) parser->production = prod; parser->ci_threshold = thres; parser->optDetCoeffs = optDetCoeffs; + parser->degenerated = degenerated; parser->target_state = TargetState; parser->readNO = readNO; parser->orderByExcitation = orderByExcitation; diff --git a/tests/converter/test_degenerated_CSF/cas_6_6.out b/tests/converter/test_degenerated_CSF/cas_6_6.out new file mode 100644 index 0000000000..225cc08a49 --- /dev/null +++ b/tests/converter/test_degenerated_CSF/cas_6_6.out @@ -0,0 +1,70303 @@ +1 : cas_6_6.inp +2 : 00 +3 : 18 +4 : 18 +----- GAMESS execution script 'rungms' ----- +This job is running on host jordan-epyc.chem.pitt.edu +under operating system Linux at Tue Jul 15 08:51:11 PM EDT 2025 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sdb1 3845467120 5136 3650094768 1% /scratch +GAMESS temporary binary files will be written to /scratch/nam340/885 +GAMESS supplementary output files will be written to /scratch/nam340/885 +Copying input file /scratch/nam340/885/cas_6_6.inp to your run's scratch directory... + +Assuming a single but multicore node. + + + Distributed Data Interface kickoff program. + Initiating 18 compute processes on 1 nodes to run the following command: + /home/software/gamess//gamess.00.x cas_6_6 + + ******************************************************* + * * + * GAMESS VERSION = 15 JUL 2024 (R2 Patch 1) * + * * + * doi.org/10.1063/5.0005188 * + * * + **************** 64 BIT LINUX VERSION ***************** + + GAMESS HAS BEEN MADE POSSIBLE WITH IMPORTANT CONTRIBUTIONS FROM + THE FOLLOWING INDIVIDUALS (IN ALPHABETICAL ORDER): + + IVANA ADAMOVIC, CHRISTINE AIKENS, TOMOKO AKAMA, + MELISA ALKAN, YURI ALEXEEV, YURIKO AOKI, POOJA ARORA, + TOSHIO ASADA, ANDREY ASADCHEV, KIM K. BALDRIDGE, + PRADIPTA BANDYOPADHYAY, TAYLOR A. BARNES, MARIA BARYSZ, + ROB BELL, JONATHAN BENTZ, COLLEEN BERTONI, + JERRY A. BOATZ, BRETT BODE, KURT BRORSEN, KURT R. BRORSEN, + LAIMUTIS BYTAUTAS, CALEB CARLIN, LAURA CARRINGTON, + GALINA CHABAN, BENOIT CHAMPAGNE, WEI CHEN, MAHITO CHIBA, + DAN CHIPMAN, CHEOL HO CHOI, TANNER CULPITT, + DIPAYAN DATTA, PAUL DAY, ALBERT DEFUSCO, + NUWAN DESILVA, J. EMILIANO DEUSTUA, + TIM DUDLEY, MICHEL DUPUIS, STEVEN T. ELBERT, + DMITRI FEDOROV, KATHERINE FERRERAS, MICHAEL FILATOV, + ALEX FINDLATER,GRAHAM FLETCHER, MARK FREITAG, + CHRISTIAN FRIEDL, DAVID GARMER, + IGOR S. GERASIMOV, KURT GLAESEMANN, + MARK S. GORDON, JEFFREY R. GOUR, FENG LONG GU, + EMILIE B. GUIDEZ, ANASTASIA GUNINA, SHARON HAMMES-SCHIFFER, + MASATAKE HARUTA, KIMIHIKO HIRAO, YASUHIRO IKABATA, + TZVETELIN IORDANOV, STEPHAN IRLE, KAZUYA ISHIMURA, + JOE IVANIC, FRANK JENSEN, JAN H. 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OF STANDARDS AND + TECHNOLOGY, NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS + OF RUSSIAN ACADEMY OF SCIENCES, OSAKA PREFECTURE UNIVERSITY, + PENNSYLVANIA STATE UNIVERSITY, TOKYO INSTITUTE OF TECHNOLOGY, + UNIVERSITY OF AARHUS, UNIVERSITY OF ALBERTA, + UNIVERSITY OF CALIFORNIA AT SANTA BARBARA, + UNIVERSITY OF COPENHAGEN, UNIVERSITY OF IOWA, + UNIVERSITY OF MEMPHIS, UNIVERSITY OF MINNESOTA, + UNIVERSITY OF NEBRASKA, UNIVERSITY OF NEW ENGLAND, + UNIVERSITY OF NOTRE DAME, UNIVERSITY OF PISA, + UNIVERSITY OF SILESIA, UNIVERSITY OF TOKYO, + UNIVERSITY OF ZURICH, WASEDA UNIVERSITY, + YALE UNIVERSITY + + GAMESS SOFTWARE MANAGEMENT TEAM FOR THIS RELEASE: + MARK S. GORDON (TEAM LEAD), + BRETT BODE (SENIOR ADVISOR), + GIUSEPPE BARCA, + COLLEEN BERTONI, + KRISTOPHER KEIPERT (ADVISOR), + SAROM S. LEANG (DEVELOPMENT LEAD), + BUU PHAM, + JACKSON HAYES (WEBSITE ADMINISTRATOR), + PENG XU + + + PARALLEL VERSION RUNNING ON 18 PROCESSORS IN 1 NODES. + + EXECUTION OF GAMESS BEGUN 20:51:11 15-JUL-2025 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL SCFTYP=MCSCF RUNTYP=ENERGY MULT=1 + INPUT CARD> ICHARG=0 COORD=CART ISPHER=1 + INPUT CARD> EXETYP=RUN + INPUT CARD> $END + INPUT CARD> $SYSTEM MWORDS=400 $END + INPUT CARD> $SCF DIRSCF=.TRUE. $END + INPUT CARD> $BASIS GBASIS=CCQ $END + INPUT CARD> $GUESS GUESS=MOREAD NORB=510 + INPUT CARD> NORDER=1 + INPUT CARD> IORDER(17)=19 + INPUT CARD> IORDER(19)=17 + INPUT CARD> IORDER(32)=24 + INPUT CARD> IORDER(24)=32 + INPUT CARD> PURIFY=.T. + INPUT CARD> $END + INPUT CARD> $DRT NMCC=18 NDOC=3 NVAL=3 + INPUT CARD> FORS=.T. GROUP=D2H + INPUT CARD> STSYM=Ag NPRT=2 + INPUT CARD> $END + INPUT CARD> $TRANS IPURFY=2 $END + INPUT CARD> $MCSCF CISTEP=GUGA FORS=.T. $END + INPUT CARD> $DATA + INPUT CARD>PARAQUINONE + INPUT CARD>Dnh 2 + INPUT CARD> + INPUT CARD>C 6.0 1.21932483547819 0.70397752199293 -0.00000000000000 + INPUT CARD>H 1.0 2.16693630866006 1.25108126112166 -0.00000000000000 + INPUT CARD>C 6.0 1.21932483547819 -0.70397752199293 -0.00000000000000 + INPUT CARD>H 1.0 2.16693630866006 -1.25108126112166 -0.00000000000000 + INPUT CARD>C 6.0 0.00000000000000 -1.40795504398585 -0.00000000000000 + INPUT CARD>H 1.0 -0.00000000000000 -2.50216252224332 -0.00000000000000 + INPUT CARD>C 6.0 -1.21932483547819 -0.70397752199293 -0.00000000000000 + INPUT CARD>H 1.0 -2.16693630866006 -1.25108126112166 -0.00000000000000 + INPUT CARD>C 6.0 -1.21932483547819 0.70397752199293 -0.00000000000000 + INPUT CARD>H 1.0 -2.16693630866006 1.25108126112166 -0.00000000000000 + INPUT CARD>C 6.0 -0.00000000000000 1.40795504398585 -0.00000000000000 + INPUT CARD>H 1.0 0.00000000000000 2.50216252224332 -0.00000000000000 + INPUT CARD> $END + INPUT CARD> $VEC + INPUT CARD> 1 1 4.05497504E-01 7.97179858E-04 8.19072604E-03-2.46919328E-03-2.95242899E-04 + INPUT CARD> 1 2-3.68742867E-05-2.12893799E-05 0.00000000E+00 1.86501591E-04 1.07676743E-04 + INPUT CARD> 1 3 0.00000000E+00 1.00500490E-03 5.80239379E-04 0.00000000E+00 8.97947834E-05 + INPUT CARD> 1 4 5.18427917E-05 0.00000000E+00 3.10555032E-05 3.95642269E-05-7.06197301E-05 + INPUT CARD> 1 5-8.50865922E-06 0.00000000E+00 0.00000000E+00-7.06492536E-05 1.06014471E-04 + INPUT CARD> 1 6-3.53652178E-05-1.76663983E-04 0.00000000E+00 0.00000000E+00-2.59825045E-04 + INPUT CARD> 1 7-1.01080394E-04 3.60905439E-04-1.58747982E-04 0.00000000E+00 0.00000000E+00 + INPUT CARD> 1 8 8.50609906E-06 1.20780765E-04 0.00000000E+00-1.53259307E-04 0.00000000E+00 + INPUT CARD> 1 9 3.80407331E-06 0.00000000E+00-1.52162027E-05-8.78509304E-06 0.00000000E+00 + INPUT CARD> 1 10 1.15752292E-07-1.53713000E-04 0.00000000E+00 2.06346785E-04 0.00000000E+00 + INPUT CARD> 1 11 5.15110150E-08 0.00000000E+00-2.06809012E-07-1.19154660E-07 0.00000000E+00 + 400000000 WORDS OF MEMORY AVAILABLE + + + * * * WARNING * * * + OLD KEYWORD COORD=CART SELECTED, AUTOMATICALLY CHANGED TO COORD=PRINAXIS. + YOUR MOLECULE'S COORDINATES WILL BE CHANGED TO PRINCIPAL AXES BY + A) TRANSLATION TO THE CENTER OF MASS, THEN + B) ROTATION TO HAVE A DIAGONAL MOMENT OF INERTIA TENSOR. + + HOWEVER, NOTHING ELSE IN YOUR INPUT WILL BE ROTATED IN THE SAME WAY, + SO IF YOU HAVE A $VEC, $VIB, $GRAD, $HESS, EFP PARTICLE COORDINATES, + OR ANYTHING ELSE THAT DEPENDS ON THE INITIAL ORIENTATION, THAT DATA + WILL NOT BE USED CORRECTLY IN THIS RUN. + + THE PURPOSE OF COORD=PRINAXIS IS TO BE USED ONCE, ONLY AT THE VERY + BEGINNING OF A SERIES OF COMPUTATIONS, PERHAPS TO FIND THE SYMMETRY + UNIQUE ATOMS FROM AN ARBITRARY INITIAL ORIENTATION. + + AFTER THE FIRST RUN, YOU SHOULD USE ONLY COORD=UNIQUE, TO ENSURE THAT + THE COORDINATES WHICH YOU READ IN ARE THE COORDINATES THAT ARE USED. + + + BASIS OPTIONS + ------------- + GBASIS=CCQ IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + PARAQUINONE + + THE POINT GROUP OF THE MOLECULE IS DNH + THE ORDER OF THE PRINCIPAL AXIS IS 2 + + THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) + IXX= 90.294 IYY= 90.294 IZZ= 180.587 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 -2.3041898291 -1.3303246181 0.0000000000 + C 6.0 2.3041898291 -1.3303246181 0.0000000000 + C 6.0 -2.3041898291 1.3303246181 0.0000000000 + C 6.0 2.3041898291 1.3303246181 0.0000000000 + H 1.0 -4.0949158562 -2.3642007719 0.0000000000 + H 1.0 4.0949158562 -2.3642007719 0.0000000000 + H 1.0 -4.0949158562 2.3642007719 0.0000000000 + H 1.0 4.0949158562 2.3642007719 0.0000000000 + C 6.0 0.0000000000 2.6606492362 0.0000000000 + C 6.0 0.0000000000 -2.6606492362 0.0000000000 + H 1.0 0.0000000000 4.7284015438 0.0000000000 + H 1.0 0.0000000000 -4.7284015438 0.0000000000 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 H + + 1 C 0.0000000 2.4386497 * 1.4079550 * 2.8159101 * 1.0942075 * + 2 C 2.4386497 * 0.0000000 2.8159101 * 1.4079550 * 3.4301730 + 3 C 1.4079550 * 2.8159101 * 0.0000000 2.4386497 * 2.1726073 * + 4 C 2.8159101 * 1.4079550 * 2.4386497 * 0.0000000 3.9101176 + 5 H 1.0942075 * 3.4301730 2.1726073 * 3.9101176 0.0000000 + 6 H 3.4301730 1.0942075 * 3.9101176 2.1726073 * 4.3338726 + 7 H 2.1726073 * 3.9101176 1.0942075 * 3.4301730 2.5021625 * + 8 H 3.9101176 2.1726073 * 3.4301730 1.0942075 * 5.0043250 + 9 C 2.4386497 * 2.4386497 * 1.4079550 * 1.4079550 * 3.4301730 + 10 C 1.4079550 * 1.4079550 * 2.4386497 * 2.4386497 * 2.1726073 * + 11 H 3.4301730 3.4301730 2.1726073 * 2.1726073 * 4.3338726 + 12 H 2.1726073 * 2.1726073 * 3.4301730 3.4301730 2.5021625 * + + 6 H 7 H 8 H 9 C 10 C + + 1 C 3.4301730 2.1726073 * 3.9101176 2.4386497 * 1.4079550 * + 2 C 1.0942075 * 3.9101176 2.1726073 * 2.4386497 * 1.4079550 * + 3 C 3.9101176 1.0942075 * 3.4301730 1.4079550 * 2.4386497 * + 4 C 2.1726073 * 3.4301730 1.0942075 * 1.4079550 * 2.4386497 * + 5 H 4.3338726 2.5021625 * 5.0043250 3.4301730 2.1726073 * + 6 H 0.0000000 5.0043250 2.5021625 * 3.4301730 2.1726073 * + 7 H 5.0043250 0.0000000 4.3338726 2.1726073 * 3.4301730 + 8 H 2.5021625 * 4.3338726 0.0000000 2.1726073 * 3.4301730 + 9 C 3.4301730 2.1726073 * 2.1726073 * 0.0000000 2.8159101 * + 10 C 2.1726073 * 3.4301730 3.4301730 2.8159101 * 0.0000000 + 11 H 4.3338726 2.5021625 * 2.5021625 * 1.0942075 * 3.9101176 + 12 H 2.5021625 * 4.3338726 4.3338726 3.9101176 1.0942075 * + + 11 H 12 H + + 1 C 3.4301730 2.1726073 * + 2 C 3.4301730 2.1726073 * + 3 C 2.1726073 * 3.4301730 + 4 C 2.1726073 * 3.4301730 + 5 H 4.3338726 2.5021625 * + 6 H 4.3338726 2.5021625 * + 7 H 2.5021625 * 4.3338726 + 8 H 2.5021625 * 4.3338726 + 9 C 1.0942075 * 3.9101176 + 10 C 3.9101176 1.0942075 * + 11 H 0.0000000 5.0043250 + 12 H 5.0043250 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 46 S 1 33980.0000000 0.000091634546 + 46 S 2 5089.0000000 0.000708909013 + 46 S 3 1157.0000000 0.003718751399 + 46 S 4 326.6000000 0.015467105736 + 46 S 5 106.1000000 0.053298075489 + 46 S 6 38.1100000 0.148068335205 + 46 S 7 14.7500000 0.307762174037 + 46 S 8 6.0350000 0.402129644542 + 46 S 9 2.5300000 0.218564503067 + + 47 S 10 33980.0000000 -0.000055710360 + 47 S 11 5089.0000000 -0.000442750757 + 47 S 12 1157.0000000 -0.002301717514 + 47 S 13 326.6000000 -0.009746380913 + 47 S 14 106.1000000 -0.033754614039 + 47 S 15 38.1100000 -0.100161363410 + 47 S 16 14.7500000 -0.226280822554 + 47 S 17 6.0350000 -0.414875052487 + 47 S 18 2.5300000 -0.346046368509 + + 48 S 19 0.7355000 1.000000000000 + + 49 S 20 0.2905000 1.000000000000 + + 50 S 21 0.1111000 1.000000000000 + + 51 P 22 34.5100000 0.031687855209 + 51 P 23 7.9150000 0.212894307256 + 51 P 24 2.3680000 0.839586752016 + + 52 P 25 0.8132000 1.000000000000 + + 53 P 26 0.2890000 1.000000000000 + + 54 P 27 0.1007000 1.000000000000 + + 55 D 28 1.8480000 1.000000000000 + + 56 D 29 0.6490000 1.000000000000 + + 57 D 30 0.2280000 1.000000000000 + + 58 F 31 1.4190000 1.000000000000 + + 59 F 32 0.4850000 1.000000000000 + + 60 G 33 1.0110000 1.000000000000 + + H + + 91 S 34 82.6400000 0.022950757793 + 91 S 35 12.4100000 0.175540118054 + 91 S 36 2.8240000 0.864703550962 + + 92 S 37 0.7977000 1.000000000000 + + 93 S 38 0.2581000 1.000000000000 + + 94 S 39 0.0898900 1.000000000000 + + 95 P 40 2.2920000 1.000000000000 + + 96 P 41 0.8380000 1.000000000000 + + 97 P 42 0.2920000 1.000000000000 + + 98 D 43 2.0620000 1.000000000000 + + 99 D 44 0.6620000 1.000000000000 + + 100 F 45 1.3970000 1.000000000000 + + C + + 116 S 46 33980.0000000 0.000091634546 + 116 S 47 5089.0000000 0.000708909013 + 116 S 48 1157.0000000 0.003718751399 + 116 S 49 326.6000000 0.015467105736 + 116 S 50 106.1000000 0.053298075489 + 116 S 51 38.1100000 0.148068335205 + 116 S 52 14.7500000 0.307762174037 + 116 S 53 6.0350000 0.402129644542 + 116 S 54 2.5300000 0.218564503067 + + 117 S 55 33980.0000000 -0.000055710360 + 117 S 56 5089.0000000 -0.000442750757 + 117 S 57 1157.0000000 -0.002301717514 + 117 S 58 326.6000000 -0.009746380913 + 117 S 59 106.1000000 -0.033754614039 + 117 S 60 38.1100000 -0.100161363410 + 117 S 61 14.7500000 -0.226280822554 + 117 S 62 6.0350000 -0.414875052487 + 117 S 63 2.5300000 -0.346046368509 + + 118 S 64 0.7355000 1.000000000000 + + 119 S 65 0.2905000 1.000000000000 + + 120 S 66 0.1111000 1.000000000000 + + 121 P 67 34.5100000 0.031687855209 + 121 P 68 7.9150000 0.212894307256 + 121 P 69 2.3680000 0.839586752016 + + 122 P 70 0.8132000 1.000000000000 + + 123 P 71 0.2890000 1.000000000000 + + 124 P 72 0.1007000 1.000000000000 + + 125 D 73 1.8480000 1.000000000000 + + 126 D 74 0.6490000 1.000000000000 + + 127 D 75 0.2280000 1.000000000000 + + 128 F 76 1.4190000 1.000000000000 + + 129 F 77 0.4850000 1.000000000000 + + 130 G 78 1.0110000 1.000000000000 + + H + + 141 S 79 82.6400000 0.022950757793 + 141 S 80 12.4100000 0.175540118054 + 141 S 81 2.8240000 0.864703550962 + + 142 S 82 0.7977000 1.000000000000 + + 143 S 83 0.2581000 1.000000000000 + + 144 S 84 0.0898900 1.000000000000 + + 145 P 85 2.2920000 1.000000000000 + + 146 P 86 0.8380000 1.000000000000 + + 147 P 87 0.2920000 1.000000000000 + + 148 D 88 2.0620000 1.000000000000 + + 149 D 89 0.6620000 1.000000000000 + + 150 F 90 1.3970000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 150 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 630 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 42 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 + TOTAL NUMBER OF ATOMS = 12 + THE NUCLEAR REPULSION ENERGY IS 201.5956051976 + + $CONTRL OPTIONS + --------------- + SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 30 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 400000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 18 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 400000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 mem22= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + + ---------------------- + TARGET OFFLOAD OPTIONS + ---------------------- + RHF = F + CPHF = F + MAKEFP = F + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTTRF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + MCSCF INPUT PARAMETERS + ---------------------- + CONVERGER SELECTION: FOCAS = F SOSCF = T FULLNR = F QUD = F JACOBI = F + SECULAR EQUATION METHOD CISTEP = GUGA + --- GENERAL INPUT OPTIONS: + MAXIT = 60 MICIT = 5 ACURCY= 1.000E-05 + DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 + EKT = F NPUNCH= 2 NWORD = 0 + REGENERATE CI AFTER CONVERGENCE = NONE + DIABATIZATION AFTER CONVERGENCE = F + --- INPUT FOR SOSCF CONVERGER: + FORS = T NOFO = 1 + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 510 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + AG = 90 AU = 40 B3U = 75 B3G = 50 B1G = 75 + B1U = 50 B2U = 90 B2G = 40 + + ..... DONE SETTING UP THE RUN ..... + CPU 0: STEP CPU TIME= 1.88 TOTAL CPU TIME= 1.9 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 97.24% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + TIME TO DO DIPOLE INTEGRALS= 0.04 + ...... END OF ONE-ELECTRON INTEGRALS ...... + CPU 0: STEP CPU TIME= 0.22 TOTAL CPU TIME= 2.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 96.32% + + ------------- + GUESS OPTIONS + ------------- + GUESS =MOREAD NORB = 510 NORDER= 1 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= T + + INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 630 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 120 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 510 + ORBITAL PURIFICATION WILL OCCUR + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 24 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). + 1=AG 2=B2U 3=B3U 4=B1G 5=AG 6=B2U 7=AG + 8=B2U 9=B3U 10=B1G 11=AG 12=AG 13=B2U 14=B3U + 15=B2U 16=B3U 17=B1G 18=AG 19=B1U 20=B2G 21=B3G + 22=AU 23=B1U 24=B3G 25=B3U 26=B2U 27=AG 28=B1G + 29=B2U 30=B1G 31=AG 32=AG 33=B3U 34=AG 35=B1U + 36=B3U 37=B2U 38=B3G 39=B2G 40=B2U 41=B3U 42=AG + 43=AU 44=B1U 45=B2U 46=B3U 47=B2U 48=B1G 49=AG + 50=B1U 51=AG 52=B1G 53=AG 54=B3G 55=B1G 56=B2U + 57=B1G 58=AG 59=B2U 60=B3U 61=B2G 62=B3G 63=B2G + 64=B3U 65=B2U 66=AU 67=B1U 68=B3U 69=B1G 70=AG + 71=B1G 72=B2U 73=AG 74=B1U 75=AG 76=B1G 77=AG + 78=B2U 79=AU 80=B1U 81=B3U 82=B2U 83=B3G 84=B3G + 85=B2G 86=B3U 87=B2U 88=B3U 89=B2U 90=B3U 91=AG + 92=AG 93=B1G 94=B2G 95=B3G 96=B2U 97=B3U 98=B1G + 99=AG 100=B1G 101=B1G 102=AG 103=B3G 104=B1U 105=AU + 106=B2U 107=AU 108=AG 109=B2U 110=B1U 111=B3U 112=B2U + 113=B1G 114=B1G 115=AG 116=B3G 117=B2G 118=B2U 119=AG + 120=B1U 121=AU 122=B1U 123=B2G 124=B2U 125=B3U 126=B2U + 127=AG 128=B1G 129=B3U 130=B1U 131=AG 132=AG 133=AU + 134=B1U 135=B3U 136=B2U 137=B1G 138=AG 139=B2U 140=B3U + 141=B3G 142=B2G 143=B3U 144=B2U 145=B3U 146=B3G 147=B2G + 148=B3G 149=B1U 150=AU 151=B3G 152=B2G 153=AG 154=B1G + 155=B2G 156=B1G 157=B3G 158=B2U 159=B3U 160=B1U 161=AG + 162=B1G 163=AG 164=B2U 165=B1G 166=AG 167=B3U 168=B1U + 169=AU 170=B2U 171=B3U 172=AG 173=B1G 174=B1U 175=AU + 176=B3G 177=B2G 178=AG 179=AU 180=B1U 181=AG 182=B1G + 183=B3G 184=B2U 185=B3U 186=B2U 187=B2G 188=B3G 189=B2G + 190=B3U 191=B2U 192=B1G 193=AG 194=B2U 195=B3U 196=B2U + 197=B1U 198=AU 199=AU 200=B1G 201=B3U 202=AG 203=B1G + 204=AG 205=AG 206=B1G 207=AG 208=B3U 209=B2U 210=B2U + 211=B1G 212=B2G 213=B3G 214=B3U 215=B1U 216=AU 217=B1U + 218=B2G 219=B3G 220=B3G 221=B2U 222=B3U 223=B2U 224=B1G + 225=AG 226=B1U 227=AU 228=B3G 229=B1G 230=AG 231=B2U + 232=B3U 233=AG 234=AG 235=B1G 236=B2U 237=B3U 238=B3G + 239=B2G 240=B2U 241=AG 242=B1G 243=AG 244=AU 245=B1U + 246=AU 247=B1G 248=B2U 249=B3U 250=B2U 251=B3U 252=B2U + 253=B3U 254=B1G 255=AG 256=B1G 257=B2U 258=B3G 259=B2U + 260=B3U 261=B1G 262=AG 263=B2U 264=B3U 265=B2G 266=B1U + 267=AG 268=AU 269=B1U 270=B2G 271=B1G 272=B1G 273=AG + 274=B3G 275=B2G 276=AG 277=B2U 278=B3U 279=B2U 280=B3U + 281=B1U 282=AU 283=B1U 284=B1G 285=AG 286=B2G 287=B3G + 288=B3G 289=B2G 290=B1U 291=B1U 292=AU 293=B3U 294=B3G + 295=AG 296=AU 297=B1U 298=B2U 299=B3U 300=B1U 301=AU + 302=B2G 303=B3G 304=B2U 305=B3U 306=B2U 307=B3G 308=AG + 309=B3G 310=B2G 311=AG 312=B1G 313=B3U 314=AG 315=B1G + 316=B3U 317=B1U 318=AU 319=B2G 320=B2U 321=B3U 322=B1G + 323=B1U 324=AG 325=B1G 326=B3G 327=B2G 328=AU 329=B1U + 330=B1G 331=AG 332=B3U 333=AG 334=B1U 335=AU 336=B3G + 337=B3U 338=B2U 339=AG 340=B3G 341=AG 342=B1G 343=B1G + 344=AG 345=B2U 346=B3U 347=B1G 348=B2U 349=B2G 350=B3G + 351=B2U 352=B3U 353=B1U 354=AG 355=B3G 356=B2G 357=B2U + 358=B2G 359=AG 360=B1G 361=B3U 362=B2U 363=B1U 364=AU + 365=B1G 366=B2U 367=B1U 368=AU 369=B3U 370=B2U 371=B3U + 372=B3G 373=B2G 374=B3G 375=B1G 376=AG 377=AU 378=B1U + 379=B2U 380=B3U 381=AU 382=B1U 383=AU 384=B3G 385=B1G + 386=B2G 387=B3G 388=B2G 389=B2U 390=B1G 391=AG 392=B2U + 393=B3U 394=AG 395=B1G 396=AG 397=B1U 398=B2G 399=B3G + 400=B1U 401=AU 402=B1G 403=AG 404=AG 405=B1G 406=B2U + 407=B3U 408=B2U 409=B2U 410=B3U 411=B1U 412=AU 413=B1G + 414=AG 415=B2U 416=B3U 417=B3U 418=B2U 419=B2G 420=B3G + 421=AG 422=B3G 423=B2G 424=AU 425=AG 426=B1G 427=B1U + 428=AU 429=B1G 430=AG 431=B1U 432=AU 433=AG 434=B2U + 435=B3U 436=B2G 437=B3G 438=B1U 439=B2U 440=B2U 441=B3U + 442=B3G 443=B2G 444=B3G 445=B2G 446=B3G 447=B1G 448=AG + 449=B1G 450=B1G 451=B2U 452=AG 453=B3U 454=B2U 455=B3U + 456=AU 457=AU 458=B1U 459=AU 460=B3U 461=B3G 462=B1G + 463=AG 464=B2U 465=B3U 466=AG 467=B1G 468=B2U 469=B2U + 470=B3U 471=B1G 472=AG 473=B2U 474=B2U 475=B3U 476=B1U + 477=B3G 478=B2G 479=AG 480=B1G 481=B3U 482=B1G 483=B1G + 484=AG 485=AU 486=B1U 487=B1G 488=AG 489=B2U 490=B3U + 491=B3G 492=B2U 493=B1G 494=AG 495=B2U 496=B3U 497=B2U + 498=B1G 499=AG 500=B1G 501=AG 502=B2U 503=B3U 504=B2U + 505=B2U 506=B1G 507=AG 508=AG 509=B3U 510=B2U + ...... END OF INITIAL ORBITAL SELECTION ...... + CPU 0: STEP CPU TIME= 2.01 TOTAL CPU TIME= 4.1 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.4 SECONDS, CPU UTILIZATION IS 92.49% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 16 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 151050 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 188916 INTEGRALS, T= 0.08 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 18 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 19 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 20 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 21 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 22 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 23 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 24 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 25 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 26 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 27 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 28 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 29 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 30 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 31 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 32 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 33 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 34 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 35 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 36 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 37 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 38 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 39 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 40 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 41 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 42 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 43 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 44 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 45 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 46 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 47 1 1 1 NREC = 1 INTLOC = 7 + II,JST,KST,LST = 48 1 1 1 NREC = 1 INTLOC = 50 + II,JST,KST,LST = 49 1 1 1 NREC = 1 INTLOC = 398 + II,JST,KST,LST = 50 1 1 1 NREC = 1 INTLOC = 1682 + II,JST,KST,LST = 51 1 1 1 NREC = 1 INTLOC = 4602 + II,JST,KST,LST = 52 1 1 1 NREC = 1 INTLOC =13587 + II,JST,KST,LST = 53 1 1 1 NREC = 3 INTLOC =14862 + II,JST,KST,LST = 54 1 1 1 NREC = 9 INTLOC = 6953 + II,JST,KST,LST = 55 1 1 1 NREC = 20 INTLOC = 3075 + II,JST,KST,LST = 56 1 1 1 NREC = 54 INTLOC = 5431 + II,JST,KST,LST = 57 1 1 1 NREC = 145 INTLOC = 9049 + II,JST,KST,LST = 58 1 1 1 NREC = 327 INTLOC = 2378 + II,JST,KST,LST = 59 1 1 1 NREC = 823 INTLOC =12493 + II,JST,KST,LST = 60 1 1 1 NREC = 1940 INTLOC = 6784 + II,JST,KST,LST = 61 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 62 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 63 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 64 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 65 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 66 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 67 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 68 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 69 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 70 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 71 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 72 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 73 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 74 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 75 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 76 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 77 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 78 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 79 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 80 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 81 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 82 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 83 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 84 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 85 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 86 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 87 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 88 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 89 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 90 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 91 1 1 1 NREC = 5113 INTLOC =14421 + II,JST,KST,LST = 92 1 1 1 NREC = 5306 INTLOC = 6405 + II,JST,KST,LST = 93 1 1 1 NREC = 5566 INTLOC = 3639 + II,JST,KST,LST = 94 1 1 1 NREC = 5945 INTLOC =13433 + II,JST,KST,LST = 95 1 1 1 NREC = 6363 INTLOC = 6351 + II,JST,KST,LST = 96 1 1 1 NREC = 7068 INTLOC = 1275 + II,JST,KST,LST = 97 1 1 1 NREC = 8016 INTLOC =10017 + II,JST,KST,LST = 98 1 1 1 NREC = 9470 INTLOC = 9151 + II,JST,KST,LST = 99 1 1 1 NREC = 11430 INTLOC = 1189 + II,JST,KST,LST =100 1 1 1 NREC = 14466 INTLOC = 3539 + II,JST,KST,LST =101 1 1 1 NREC = 19401 INTLOC =14473 + II,JST,KST,LST =102 1 1 1 NREC = 19401 INTLOC =14473 + II,JST,KST,LST =103 1 1 1 NREC = 19401 INTLOC =14473 + II,JST,KST,LST =104 1 1 1 NREC = 19401 INTLOC =14473 + II,JST,KST,LST =105 1 1 1 NREC = 19401 INTLOC =14473 + II,JST,KST,LST =106 1 1 1 NREC = 19401 INTLOC =14473 + II,JST,KST,LST =107 1 1 1 NREC = 19401 INTLOC =14473 + II,JST,KST,LST =108 1 1 1 NREC = 19401 INTLOC =14473 + II,JST,KST,LST =109 1 1 1 NREC = 19401 INTLOC =14473 + II,JST,KST,LST =110 1 1 1 NREC = 19401 INTLOC =14473 + II,JST,KST,LST =111 1 1 1 NREC = 19401 INTLOC =14473 + II,JST,KST,LST =112 1 1 1 NREC = 19401 INTLOC =14473 + II,JST,KST,LST =113 1 1 1 NREC = 19401 INTLOC =14473 + II,JST,KST,LST =114 1 1 1 NREC = 19401 INTLOC =14473 + II,JST,KST,LST =115 1 1 1 NREC = 19401 INTLOC =14473 + II,JST,KST,LST =116 1 1 1 NREC = 19401 INTLOC =14473 + II,JST,KST,LST =117 1 1 1 NREC = 19717 INTLOC = 8915 + II,JST,KST,LST =118 1 1 1 NREC = 20044 INTLOC = 1324 + II,JST,KST,LST =119 1 1 1 NREC = 20505 INTLOC =10773 + II,JST,KST,LST =120 1 1 1 NREC = 21041 INTLOC = 7553 + II,JST,KST,LST =121 1 1 1 NREC = 21603 INTLOC = 6301 + II,JST,KST,LST =122 1 1 1 NREC = 22709 INTLOC = 9755 + II,JST,KST,LST =123 1 1 1 NREC = 24182 INTLOC = 3519 + II,JST,KST,LST =124 1 1 1 NREC = 25962 INTLOC =14390 + II,JST,KST,LST =125 1 1 1 NREC = 27874 INTLOC =13398 + II,JST,KST,LST =126 1 1 1 NREC = 30840 INTLOC = 4830 + II,JST,KST,LST =127 1 1 1 NREC = 34803 INTLOC = 6307 + II,JST,KST,LST =128 1 1 1 NREC = 39543 INTLOC = 6347 + II,JST,KST,LST =129 1 1 1 NREC = 46471 INTLOC = 1565 + II,JST,KST,LST =130 1 1 1 NREC = 55922 INTLOC =11530 + II,JST,KST,LST =131 1 1 1 NREC = 70745 INTLOC =13675 + II,JST,KST,LST =132 1 1 1 NREC = 70745 INTLOC =13675 + II,JST,KST,LST =133 1 1 1 NREC = 70745 INTLOC =13675 + II,JST,KST,LST =134 1 1 1 NREC = 70745 INTLOC =13675 + II,JST,KST,LST =135 1 1 1 NREC = 70745 INTLOC =13675 + II,JST,KST,LST =136 1 1 1 NREC = 70745 INTLOC =13675 + II,JST,KST,LST =137 1 1 1 NREC = 70745 INTLOC =13675 + II,JST,KST,LST =138 1 1 1 NREC = 70745 INTLOC =13675 + II,JST,KST,LST =139 1 1 1 NREC = 70745 INTLOC =13675 + II,JST,KST,LST =140 1 1 1 NREC = 70745 INTLOC =13675 + II,JST,KST,LST =141 1 1 1 NREC = 70745 INTLOC =13675 + II,JST,KST,LST =142 1 1 1 NREC = 71296 INTLOC =13714 + II,JST,KST,LST =143 1 1 1 NREC = 72122 INTLOC = 3855 + II,JST,KST,LST =144 1 1 1 NREC = 73337 INTLOC = 8599 + II,JST,KST,LST =145 1 1 1 NREC = 74677 INTLOC = 6122 + II,JST,KST,LST =146 1 1 1 NREC = 76499 INTLOC = 2424 + II,JST,KST,LST =147 1 1 1 NREC = 79063 INTLOC =13885 + II,JST,KST,LST =148 1 1 1 NREC = 82801 INTLOC = 2854 + II,JST,KST,LST =149 1 1 1 NREC = 87058 INTLOC = 1555 + II,JST,KST,LST =150 1 1 1 NREC = 93415 INTLOC = 4048 + SCHWARZ INEQUALITY TEST SKIPPED 4273597 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1536507880 + 102434 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 100.02 TOTAL CPU TIME = 104.1 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 970.9 SECONDS, CPU UTILIZATION IS 10.72% + + ----------------- + MCSCF CALCULATION + ----------------- + + ----- NUCLEAR ENERGY ----- = 201.5956051976 + + ----------------------- ---------------------------- + GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE + ----------------------- ---------------------------- + + GROUP=D2H NPRT= 2 + FORS= T INTACT= F + FOCI= F MXNINT= 50000 + SOCI= F MXNEME= 10000 + IEXCIT= 0 + + -CORE- -INTERNAL- -EXTERNAL- + NFZC= 0 NDOC= 3 NEXT= 0 + NMCC= 18 NAOS= 0 NFZV= 0 + NBOS= 0 + NALP= 0 + NVAL= 3 + + THE MAXIMUM ELECTRON EXCITATION WILL BE 6 + + SYMMETRIES FOR THE 18 CORE, 6 ACTIVE, 0 EXTERNAL MO-S ARE + CORE= AG B2U B3U B1G AG B2U AG B2U B3U B1G + AG AG B2U B3U B2U B3U B1G AG + ACTIVE= B1U B2G B3G AU B1U B3G + DOC DOC DOC VAL VAL VAL + + MOLECULAR CHARGE = 0 + NUMBER OF ALPHA ELECTRONS = 21 + NUMBER OF BETA ELECTRONS = 21 + + THE ELECTRONIC STATE IS 1-AG + + THE DISTINCT ROW TABLE HAS 50 ROWS. + THE WAVEFUNCTION CONTAINS 52 WALKS (CSF-S). + + + DETERMINANT CONTRIBUTION TO CSF'S (BETA IS MINUS) + ------------------------------------------------- + CASE VECTOR = 1 + 111444 + + FOR MS=S-0 + CSF 1: C( 1)= 1.000000 : 20-20 21-21 19-19 + CASE VECTOR = 2 + 112434 + + FOR MS=S-0 + CSF 2: C( 1)= 0.707107 : -24 20-20 21 19-19 + C( 2)=-0.707107 : 24 20-20-21 19-19 + CASE VECTOR = 3 + 114144 + + FOR MS=S-0 + CSF 3: C( 1)= 1.000000 : 24-24 21-21 19-19 + CASE VECTOR = 4 + 114414 + + FOR MS=S-0 + CSF 4: C( 1)= 1.000000 : 24-24 20-20 19-19 + CASE VECTOR = 5 + 114441 + + FOR MS=S-0 + CSF 5: C( 1)= 1.000000 : 24-24 20-20 21-21 + CASE VECTOR = 6 + 122343 + + FOR MS=S-0 + CSF 6: C( 1)= 0.577350 : -22-24 20 21-21 19 + C( 2)=-0.288675 : -22 24-20 21-21 19 + C( 3)=-0.288675 : 22-24-20 21-21 19 + C( 4)=-0.288675 : -22 24 20 21-21-19 + C( 5)=-0.288675 : 22-24 20 21-21-19 + C( 6)= 0.577350 : 22 24-20 21-21-19 + CASE VECTOR = 7 + 123243 + + FOR MS=S-0 + CSF 7: C( 1)=-0.500000 : -22 24-20 21-21 19 + C( 2)= 0.500000 : 22-24-20 21-21 19 + C( 3)= 0.500000 : -22 24 20 21-21-19 + C( 4)=-0.500000 : 22-24 20 21-21-19 + CASE VECTOR = 8 + 124233 + + FOR MS=S-0 + CSF 8: C( 1)= 0.577350 : -22 24-24-20 21 19 + C( 2)=-0.288675 : -22 24-24 20-21 19 + C( 3)=-0.288675 : 22 24-24-20-21 19 + C( 4)=-0.288675 : -22 24-24 20 21-19 + C( 5)=-0.288675 : 22 24-24-20 21-19 + C( 6)= 0.577350 : 22 24-24 20-21-19 + CASE VECTOR = 9 + 124323 + + FOR MS=S-0 + CSF 9: C( 1)=-0.500000 : -22 24-24 20-21 19 + C( 2)= 0.500000 : 22 24-24-20-21 19 + C( 3)= 0.500000 : -22 24-24 20 21-19 + C( 4)=-0.500000 : 22 24-24-20 21-19 + CASE VECTOR = 10 + 141144 + + FOR MS=S-0 + CSF 10: C( 1)= 1.000000 : 22-22 21-21 19-19 + CASE VECTOR = 11 + 141414 + + FOR MS=S-0 + CSF 11: C( 1)= 1.000000 : 22-22 20-20 19-19 + CASE VECTOR = 12 + 141441 + + FOR MS=S-0 + CSF 12: C( 1)= 1.000000 : 22-22 20-20 21-21 + CASE VECTOR = 13 + 142134 + + FOR MS=S-0 + CSF 13: C( 1)=-0.707107 : 22-22-24 21 19-19 + C( 2)= 0.707107 : 22-22 24-21 19-19 + CASE VECTOR = 14 + 142431 + + FOR MS=S-0 + CSF 14: C( 1)= 0.707107 : 22-22-24 20-20 21 + C( 2)=-0.707107 : 22-22 24 20-20-21 + CASE VECTOR = 15 + 144114 + + FOR MS=S-0 + CSF 15: C( 1)= 1.000000 : 22-22 24-24 19-19 + CASE VECTOR = 16 + 144141 + + FOR MS=S-0 + CSF 16: C( 1)= 1.000000 : 22-22 24-24 21-21 + CASE VECTOR = 17 + 144411 + + FOR MS=S-0 + CSF 17: C( 1)= 1.000000 : 22-22 24-24 20-20 + CASE VECTOR = 18 + 211443 + + FOR MS=S-0 + CSF 18: C( 1)=-0.707107 : -23 20-20 21-21 19 + C( 2)= 0.707107 : 23 20-20 21-21-19 + CASE VECTOR = 19 + 212433 + + FOR MS=S-0 + CSF 19: C( 1)=-0.577350 : -23-24 20-20 21 19 + C( 2)= 0.288675 : -23 24 20-20-21 19 + C( 3)= 0.288675 : 23-24 20-20-21 19 + C( 4)= 0.288675 : -23 24 20-20 21-19 + C( 5)= 0.288675 : 23-24 20-20 21-19 + C( 6)=-0.577350 : 23 24 20-20-21-19 + CASE VECTOR = 20 + 213423 + + FOR MS=S-0 + CSF 20: C( 1)= 0.500000 : -23 24 20-20-21 19 + C( 2)=-0.500000 : 23-24 20-20-21 19 + C( 3)=-0.500000 : -23 24 20-20 21-19 + C( 4)= 0.500000 : 23-24 20-20 21-19 + CASE VECTOR = 21 + 214143 + + FOR MS=S-0 + CSF 21: C( 1)=-0.707107 : -23 24-24 21-21 19 + C( 2)= 0.707107 : 23 24-24 21-21-19 + CASE VECTOR = 22 + 214413 + + FOR MS=S-0 + CSF 22: C( 1)=-0.707107 : -23 24-24 20-20 19 + C( 2)= 0.707107 : 23 24-24 20-20-19 + CASE VECTOR = 23 + 221334 + + FOR MS=S-0 + CSF 23: C( 1)=-0.577350 : -23-22 20 21 19-19 + C( 2)= 0.288675 : -23 22-20 21 19-19 + C( 3)= 0.288675 : 23-22-20 21 19-19 + C( 4)= 0.288675 : -23 22 20-21 19-19 + C( 5)= 0.288675 : 23-22 20-21 19-19 + C( 6)=-0.577350 : 23 22-20-21 19-19 + CASE VECTOR = 24 + 223314 + + FOR MS=S-0 + CSF 24: C( 1)=-0.577350 : -23-22 24 20 19-19 + C( 2)= 0.288675 : -23 22-24 20 19-19 + C( 3)= 0.288675 : 23-22-24 20 19-19 + C( 4)= 0.288675 : -23 22 24-20 19-19 + C( 5)= 0.288675 : 23-22 24-20 19-19 + C( 6)=-0.577350 : 23 22-24-20 19-19 + CASE VECTOR = 25 + 223341 + + FOR MS=S-0 + CSF 25: C( 1)=-0.577350 : -23-22 24 20 21-21 + C( 2)= 0.288675 : -23 22-24 20 21-21 + C( 3)= 0.288675 : 23-22-24 20 21-21 + C( 4)= 0.288675 : -23 22 24-20 21-21 + C( 5)= 0.288675 : 23-22 24-20 21-21 + C( 6)=-0.577350 : 23 22-24-20 21-21 + CASE VECTOR = 26 + 224331 + + FOR MS=S-0 + CSF 26: C( 1)=-0.577350 : -23-22 24-24 20 21 + C( 2)= 0.288675 : -23 22 24-24-20 21 + C( 3)= 0.288675 : 23-22 24-24-20 21 + C( 4)= 0.288675 : -23 22 24-24 20-21 + C( 5)= 0.288675 : 23-22 24-24 20-21 + C( 6)=-0.577350 : 23 22 24-24-20-21 + CASE VECTOR = 27 + 231234 + + FOR MS=S-0 + CSF 27: C( 1)= 0.500000 : -23 22-20 21 19-19 + C( 2)=-0.500000 : 23-22-20 21 19-19 + C( 3)=-0.500000 : -23 22 20-21 19-19 + C( 4)= 0.500000 : 23-22 20-21 19-19 + CASE VECTOR = 28 + 232314 + + FOR MS=S-0 + CSF 28: C( 1)= 0.500000 : -23 22-24 20 19-19 + C( 2)=-0.500000 : 23-22-24 20 19-19 + C( 3)=-0.500000 : -23 22 24-20 19-19 + C( 4)= 0.500000 : 23-22 24-20 19-19 + CASE VECTOR = 29 + 232341 + + FOR MS=S-0 + CSF 29: C( 1)= 0.500000 : -23 22-24 20 21-21 + C( 2)=-0.500000 : 23-22-24 20 21-21 + C( 3)=-0.500000 : -23 22 24-20 21-21 + C( 4)= 0.500000 : 23-22 24-20 21-21 + CASE VECTOR = 30 + 234231 + + FOR MS=S-0 + CSF 30: C( 1)= 0.500000 : -23 22 24-24-20 21 + C( 2)=-0.500000 : 23-22 24-24-20 21 + C( 3)=-0.500000 : -23 22 24-24 20-21 + C( 4)= 0.500000 : 23-22 24-24 20-21 + CASE VECTOR = 31 + 241143 + + FOR MS=S-0 + CSF 31: C( 1)=-0.707107 : -23 22-22 21-21 19 + C( 2)= 0.707107 : 23 22-22 21-21-19 + CASE VECTOR = 32 + 241413 + + FOR MS=S-0 + CSF 32: C( 1)=-0.707107 : -23 22-22 20-20 19 + C( 2)= 0.707107 : 23 22-22 20-20-19 + CASE VECTOR = 33 + 242133 + + FOR MS=S-0 + CSF 33: C( 1)= 0.577350 : -23 22-22-24 21 19 + C( 2)=-0.288675 : -23 22-22 24-21 19 + C( 3)=-0.288675 : 23 22-22-24-21 19 + C( 4)=-0.288675 : -23 22-22 24 21-19 + C( 5)=-0.288675 : 23 22-22-24 21-19 + C( 6)= 0.577350 : 23 22-22 24-21-19 + CASE VECTOR = 34 + 243123 + + FOR MS=S-0 + CSF 34: C( 1)=-0.500000 : -23 22-22 24-21 19 + C( 2)= 0.500000 : 23 22-22-24-21 19 + C( 3)= 0.500000 : -23 22-22 24 21-19 + C( 4)=-0.500000 : 23 22-22-24 21-19 + CASE VECTOR = 35 + 244113 + + FOR MS=S-0 + CSF 35: C( 1)=-0.707107 : -23 22-22 24-24 19 + C( 2)= 0.707107 : 23 22-22 24-24-19 + CASE VECTOR = 36 + 411144 + + FOR MS=S-0 + CSF 36: C( 1)= 1.000000 : 23-23 21-21 19-19 + CASE VECTOR = 37 + 411414 + + FOR MS=S-0 + CSF 37: C( 1)= 1.000000 : 23-23 20-20 19-19 + CASE VECTOR = 38 + 411441 + + FOR MS=S-0 + CSF 38: C( 1)= 1.000000 : 23-23 20-20 21-21 + CASE VECTOR = 39 + 412134 + + FOR MS=S-0 + CSF 39: C( 1)=-0.707107 : 23-23-24 21 19-19 + C( 2)= 0.707107 : 23-23 24-21 19-19 + CASE VECTOR = 40 + 412431 + + FOR MS=S-0 + CSF 40: C( 1)= 0.707107 : 23-23-24 20-20 21 + C( 2)=-0.707107 : 23-23 24 20-20-21 + CASE VECTOR = 41 + 414114 + + FOR MS=S-0 + CSF 41: C( 1)= 1.000000 : 23-23 24-24 19-19 + CASE VECTOR = 42 + 414141 + + FOR MS=S-0 + CSF 42: C( 1)= 1.000000 : 23-23 24-24 21-21 + CASE VECTOR = 43 + 414411 + + FOR MS=S-0 + CSF 43: C( 1)= 1.000000 : 23-23 24-24 20-20 + CASE VECTOR = 44 + 421233 + + FOR MS=S-0 + CSF 44: C( 1)=-0.577350 : 23-23-22-20 21 19 + C( 2)= 0.288675 : 23-23-22 20-21 19 + C( 3)= 0.288675 : 23-23 22-20-21 19 + C( 4)= 0.288675 : 23-23-22 20 21-19 + C( 5)= 0.288675 : 23-23 22-20 21-19 + C( 6)=-0.577350 : 23-23 22 20-21-19 + CASE VECTOR = 45 + 421323 + + FOR MS=S-0 + CSF 45: C( 1)= 0.500000 : 23-23-22 20-21 19 + C( 2)=-0.500000 : 23-23 22-20-21 19 + C( 3)=-0.500000 : 23-23-22 20 21-19 + C( 4)= 0.500000 : 23-23 22-20 21-19 + CASE VECTOR = 46 + 422313 + + FOR MS=S-0 + CSF 46: C( 1)=-0.577350 : 23-23-22-24 20 19 + C( 2)= 0.288675 : 23-23-22 24-20 19 + C( 3)= 0.288675 : 23-23 22-24-20 19 + C( 4)= 0.288675 : 23-23-22 24 20-19 + C( 5)= 0.288675 : 23-23 22-24 20-19 + C( 6)=-0.577350 : 23-23 22 24-20-19 + CASE VECTOR = 47 + 423213 + + FOR MS=S-0 + CSF 47: C( 1)= 0.500000 : 23-23-22 24-20 19 + C( 2)=-0.500000 : 23-23 22-24-20 19 + C( 3)=-0.500000 : 23-23-22 24 20-19 + C( 4)= 0.500000 : 23-23 22-24 20-19 + CASE VECTOR = 48 + 441114 + + FOR MS=S-0 + CSF 48: C( 1)= 1.000000 : 23-23 22-22 19-19 + CASE VECTOR = 49 + 441141 + + FOR MS=S-0 + CSF 49: C( 1)= 1.000000 : 23-23 22-22 21-21 + CASE VECTOR = 50 + 441411 + + FOR MS=S-0 + CSF 50: C( 1)= 1.000000 : 23-23 22-22 20-20 + CASE VECTOR = 51 + 442131 + + FOR MS=S-0 + CSF 51: C( 1)=-0.707107 : 23-23 22-22-24 21 + C( 2)= 0.707107 : 23-23 22-22 24-21 + CASE VECTOR = 52 + 444111 + + FOR MS=S-0 + CSF 52: C( 1)= 1.000000 : 23-23 22-22 24-24 + + TOTAL NUMBER OF INTEGRALS = 85 + NUMBER OF INTEGRALS/GROUP = 85 + NUMBER OF INTEGRAL GROUPS = 1 + MAXIMUM RECORD SIZES ARE 500 FOR UNIT 11 52 FOR UNIT 12 + 30001 FOR UNIT 15 30001 FOR UNIT 16 + ...... END OF -DRT- GENERATION ...... + CPU 0: STEP CPU TIME= 3.26 TOTAL CPU TIME= 107.4 ( 1.8 MIN) + TOTAL WALL CLOCK TIME= 974.5 SECONDS, CPU UTILIZATION IS 11.02% + OPENING FILE DAFL30 WITH 81 LOGICAL RECORDS OF 396900 WORDS + WITH A MAXIMUM OF 15714 PHYSICAL RECORDS OF 2048 WORDS + + ------------------------------ + CASSCF INTEGRAL TRANSFORMATION + ------------------------------ + AO INTEGRALS WILL BE READ IN FROM DISK... + + NUMBER OF CORE MOLECULAR ORBITALS = 18 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 24 + TOTAL NUMBER OF MOLECULAR ORBITALS = 510 + TOTAL NUMBER OF ATOMIC ORBITALS = 510 + MEMORY WHICH WOULD BE NEEDED FOR SINGLE PASS TRANSFORMATION = 756927138 + + ----- CHOOSING THREE STEPS TRANSFORMATION ----- + NUMBER OF WORDS USED = 47569881 + NUMBER OF WORDS AVAILABLE = 399999999 + NUMBER OF PASSES = 18 + PASS # 1 COMPLETED IN 32.9 SECONDS. + PASS # 2 IS ASSIGNED TO A DIFFERENT PROCESSOR. + PASS # 3 IS ASSIGNED TO A DIFFERENT PROCESSOR. + PASS # 4 IS ASSIGNED TO A DIFFERENT PROCESSOR. + PASS # 5 IS ASSIGNED TO A DIFFERENT PROCESSOR. + PASS # 6 IS ASSIGNED TO A DIFFERENT PROCESSOR. + PASS # 7 IS ASSIGNED TO A DIFFERENT PROCESSOR. + PASS # 8 IS ASSIGNED TO A DIFFERENT PROCESSOR. + PASS # 9 IS ASSIGNED TO A DIFFERENT PROCESSOR. + PASS # 10 IS ASSIGNED TO A DIFFERENT PROCESSOR. + PASS # 11 IS ASSIGNED TO A DIFFERENT PROCESSOR. + PASS # 12 IS ASSIGNED TO A DIFFERENT PROCESSOR. + PASS # 13 IS ASSIGNED TO A DIFFERENT PROCESSOR. + PASS # 14 IS ASSIGNED TO A DIFFERENT PROCESSOR. + PASS # 15 IS ASSIGNED TO A DIFFERENT PROCESSOR. + PASS # 16 IS ASSIGNED TO A DIFFERENT PROCESSOR. + PASS # 17 IS ASSIGNED TO A DIFFERENT PROCESSOR. + PASS # 18 IS ASSIGNED TO A DIFFERENT PROCESSOR. + + ----- NUCLEAR REPULSION ENERGY = 201.59560520 + ----- FROZEN CORE ENERGY = -426.05703249 + + ... SYMMETRY ... CPU = 1.99 + ... (PQ|RS) -> (PQ|KL) ... CPU = 33.10 + ... (PQ|KL) -> (IJ|KL) ... CPU = 0.00 + + NUMBER OF (PQ|KL) INTEGRALS WRITTEN 1811785 + NUMBER OF (IJ|KL) INTEGRALS WRITTEN 65 + ..... END OF CAS INTEGRAL TRANSFORMATION ..... + CPU 0: STEP CPU TIME= 35.09 TOTAL CPU TIME= 142.5 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 1933.6 SECONDS, CPU UTILIZATION IS 7.37% + + ------------------------ + GUGA-CI INTEGRAL SORTING + ------------------------ + + 80181 WORDS NEEDED TO SORT 85 GUGA INTEGRALS IN MEMORY + 399999999 WORDS ARE AVAILABLE + CHOOSING IN-MEMORY SORTING... + IN CORE ALGORITHM SORTED 8 NON-ZERO 1E- INTEGRALS + IN CORE ALGORITHM SORTED 65 NON-ZERO 2E- INTEGRALS + ...... END OF INTEGRAL SORTING ...... + CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 142.5 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 1933.7 SECONDS, CPU UTILIZATION IS 7.37% + + ------------------------- --------------------------------------- + ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE + ------------------------- --------------------------------------- + + COMPUTING THE HAMILTONIAN FOR THE 52 CSF-S... + + 1082 IS THE TOTAL NUMBER OF GENERATED LOOPS + 1082 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM + 0 WERE CREATED IMPLICITLY + + 967 IS THE TOTAL NUMBER OF PROCESSED LOOPS + 317 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS. + 650 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 10000 ELEMENTS. + ...... END OF ENERGY MATRIX CALCULATION ...... + CPU 0: STEP CPU TIME= 0.04 TOTAL CPU TIME= 142.6 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 1933.7 SECONDS, CPU UTILIZATION IS 7.37% + + ----------------------------------------- + DAVIDSON METHOD CI-MATRIX DIAGONALIZATION + WRITTEN BY STEVE ELBERT + ----------------------------------------- + NUMBER OF STATES REQUESTED = 1 + MAX. NUMB. OF EXPAN. VEC = 30 + MAX. NUMB. IMPROVED STATES = 1 + MAX. NUMB. OF ITERATIONS = 50 + CONVERGENCE CRITERION = 1.0E-05 + + CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY + NUMBER OF WORDS AVAILABLE = 399999999 + NUMBER OF WORDS USED = 33088 + ENERGY MATRIX BUFFER SIZE = 10000 + SOLUTION FOUND WITH DIRECT METHOD + + STATE # 1 ENERGY = -230.830259418 + + CSF COEF OCCUPANCY (IGNORING CORE) + --- ---- --------- --------- ----- + 1 0.965909 222000 + 7 -0.068854 112101 + 10 -0.114609 202200 + 20 0.068854 121011 + 23 -0.128294 211110 + 27 0.070414 211110 + 37 -0.114609 220020 + ...... END OF CI-MATRIX DIAGONALIZATION ...... + CPU 0: STEP CPU TIME= 0.04 TOTAL CPU TIME= 142.6 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 1933.8 SECONDS, CPU UTILIZATION IS 7.38% + + ------------------------------------- + 2-PARTICLE DENSITY MATRIX CALCULATION + ------------------------------------- + 2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S). + STATE WEIGHT ENERGY + 1 1.000000 -230.8302594179 + 1082 -DM2- LOOPS WERE GENERATED + 1082 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM + 0 WERE CREATED IMPLICITLY + 1 RECORDS OF LENGTH 50000 WRITTEN TO FILE 15 + ...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ...... + CPU 0: STEP CPU TIME= 0.04 TOTAL CPU TIME= 142.7 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 1933.8 SECONDS, CPU UTILIZATION IS 7.38% + + ---------------------------------- + 2-PARTICLE DENSITY MATRIX LABELING + ---------------------------------- + 96826 WORDS NEEDED TO LABEL DM2 MATRIX + 1 RECORDS OF LENGTH 50000 READ FROM FILE 15 + 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 16 + ...... END OF 2-PARTICLE DENSITY MATRIX LABELING ...... + CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 142.7 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 1933.8 SECONDS, CPU UTILIZATION IS 7.38% + + -------------- + -DM2- ORDERING + -------------- + 30253 WORDS NEEDED ( 399999999 AVAILABLE) TO ORDER DM2 IN MEMORY + CHOOSING IN MEMORY ORDERING... + 1 RECORDS OF LENGTH 15000 READ FROM FILE 16 + 71 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15 + ...... END OF -DM2- ORDERING ...... + CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 142.7 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 1933.8 SECONDS, CPU UTILIZATION IS 7.38% + + -------------------------------------- + APPROXIMATE SECOND-ORDER MCSCF PROGRAM + -------------------------------------- + PROGRAM WRITTEN BY G.CHABAN, A.MARQUEZ, AND M.DUPUIS + + NUMBER OF WORDS NEEDED = 6624867 + NUMBER AVAILABLE = 399999999 + + ----- GAMMA(IJKL)*(PQ|KL) PRODUCTS ----- CPU TIME = 0.164 + ----- ORBITAL SYMMETRY ----- CPU TIME = 0.368 + ----- FOCK OPERATORS CONSTRUCTION ----- CPU TIME = 12.190 + ----- WARNING : CORE-ACTIVE GAP = 0.00502 + MICIT = 1 ASYMM = 0.018286 ROTMAX = 0.052791 + ----- EFFECTIVE FOCK + ROTATE ORBS ----- CPU TIME = 0.073 + MICIT = 2 ASYMM = 0.015856 ROTMAX = 0.020074 + MICIT = 3 ASYMM = 0.014982 ROTMAX = 0.044429 + MICIT = 4 ASYMM = 0.013140 ROTMAX = 0.044898 + MICIT = 5 ASYMM = 0.011273 ROTMAX = 0.037899 + ..... DONE WITH CASSCF ORBITAL UPDATE ..... + CPU 0: STEP CPU TIME= 14.20 TOTAL CPU TIME= 156.9 ( 2.6 MIN) + TOTAL WALL CLOCK TIME= 2475.0 SECONDS, CPU UTILIZATION IS 6.34% + + ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP + 1 -230.830259418 -0.830259418 0.018286 43 22 5.279E-02 5 0.0000 + ----------START APPROXIMATE SECOND ORDER MCSCF---------- + 2 -230.848468544 -0.018209126 0.012903 43 22 1.647E-01 1 0.0000 + 3 -230.860864240 -0.012395696 0.007550 38 21 2.563E-02 1 0.0000 + 4 -230.861947965 -0.001083725 0.002139 38 21 1.582E-03 1 0.0000 + 5 -230.862057037 -0.000109072 0.001351 38 21 3.967E-05 1 0.0000 + 6 -230.862066068 -0.000009031 0.000198 46 16 2.264E-06 1 0.0000 + 7 -230.862066482 -0.000000414 0.000071 35 19 7.676E-08 1 0.0000 + 8 -230.862066513 -0.000000031 0.000011 39 20 2.735E-09 1 0.0000 + 9 -230.862066515 -0.000000002 0.000002 50 19 1.932E-10 1 0.0000 + + -------------------- + LAGRANGIAN CONVERGED + -------------------- + + FINAL MCSCF ENERGY IS -230.8620665149 AFTER 9 ITERATIONS + + -MCCI- BASED ON OPTIMIZED ORBITALS + ---------------------------------- + + PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW, + THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT + CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH + THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE + CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU + MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC. + + STATE # 1 ENERGY = -230.862066515 + + CSF COEF OCCUPANCY (IGNORING CORE) + --- ---- --------- --------- ----- + 1 0.939254 222000 + 7 -0.110793 112101 + 10 -0.149121 202200 + 20 0.110793 121011 + 23 -0.138217 211110 + 27 0.115143 211110 + 37 -0.149121 220020 + + DENSITY MATRIX OVER ACTIVE MO-S + + 1 2 3 4 5 + + 1 1.9591905 + 2 0.0000000 1.8983989 + 3 0.0000000 0.0000000 1.8983989 + 4 0.0000000 0.0000000 0.0000000 0.1030107 + 5 0.0000000 0.0000000 0.0000000 0.0000000 0.1030107 + 6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + + 6 + + 6 0.0379902 + + FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK... + 18 FILLED, 6 ACTIVE, AND 486 VIRTUAL ORBITALS WILL BE CANONICALIZED + + ---------------------- + MCSCF NATURAL ORBITALS + ---------------------- + + 1 2 3 4 5 + -11.2290 -11.2284 -11.2284 -11.2273 -11.2273 + AG B3U 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ENERGY = -230.8620665149 + + ELECTRON-ELECTRON POTENTIAL ENERGY = 277.5101357077 + NUCLEUS-ELECTRON POTENTIAL ENERGY = -940.3734351460 + NUCLEUS-NUCLEUS POTENTIAL ENERGY = 201.5956051976 + ------------------ + TOTAL POTENTIAL ENERGY = -461.2676942407 + TOTAL KINETIC ENERGY = 230.4056277258 + VIRIAL RATIO (V/T) = 2.0019810227 + + --------------------------------------- + MULLIKEN AND LOWDIN POPULATION ANALYSES + --------------------------------------- + + ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL + + 1 2 3 4 5 + + 2.000000 2.000000 2.000000 2.000000 2.000000 + + 1 0.333004 0.499454 0.166513 0.499625 0.166580 + 2 0.333004 0.499454 0.166513 0.499625 0.166580 + 3 0.333004 0.499454 0.166513 0.499625 0.166580 + 4 0.333004 0.499454 0.166513 0.499625 0.166580 + 5 0.000330 0.000525 0.000176 0.000347 0.000115 + 6 0.000330 0.000525 0.000176 0.000347 0.000115 + 7 0.000330 0.000525 0.000176 0.000347 0.000115 + 8 0.000330 0.000525 0.000176 0.000347 0.000115 + 9 0.333003 0.000042 0.665924 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MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS. + IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE. + THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION. + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 1.98688 1.05721 + 2 C 1 S -0.02222 0.84667 + 3 C 1 S 0.29739 0.13017 + 4 C 1 S 0.71523 0.12905 + 5 C 1 S 0.20415 0.08587 + 6 C 1 X 0.09624 0.08970 + 7 C 1 Y 0.09838 0.09406 + 8 C 1 Z 0.07241 0.07123 + 9 C 1 X 0.34123 0.15136 + 10 C 1 Y 0.35006 0.16484 + 11 C 1 Z 0.25346 0.11214 + 12 C 1 X 0.47266 0.17073 + 13 C 1 Y 0.44676 0.16901 + 14 C 1 Z 0.43760 0.15943 + 15 C 1 X 0.05912 0.09689 + 16 C 1 Y 0.03654 0.08878 + 17 C 1 Z 0.18960 0.14904 + 18 C 1 XX 0.00040 0.04945 + 19 C 1 YY 0.00156 0.05313 + 20 C 1 ZZ 0.00158 0.04321 + 21 C 1 XY 0.00020 0.00104 + 22 C 1 XZ 0.00035 0.00018 + 23 C 1 YZ -0.00000 0.00026 + 24 C 1 XX 0.00438 0.07361 + 25 C 1 YY 0.01421 0.07865 + 26 C 1 ZZ 0.01528 0.04848 + 27 C 1 XY 0.00372 0.01555 + 28 C 1 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0.0050760 0.4453214 -0.0010356 -0.0428195 -0.0002786 + 7 -0.0428195 -0.0010356 0.4453214 0.0050760 -0.0058692 + 8 -0.0010356 -0.0428195 0.0050760 0.4453214 0.0000683 + 9 -0.0735403 -0.0735403 0.4930324 0.4930324 0.0050760 + 10 0.4930324 0.4930324 -0.0735403 -0.0735403 -0.0428195 + 11 0.0050759 0.0050759 -0.0428194 -0.0428194 -0.0002786 + 12 -0.0428194 -0.0428194 0.0050759 0.0050759 -0.0058692 + + 6 7 8 9 10 + + 6 0.5065291 + 7 0.0000683 0.5065291 + 8 -0.0058692 -0.0002786 0.5065291 + 9 0.0050760 -0.0428195 -0.0428195 4.9113522 + 10 -0.0428195 0.0050760 0.0050760 0.0177642 4.9113522 + 11 -0.0002786 -0.0058692 -0.0058692 0.4453213 -0.0010356 + 12 -0.0058692 -0.0002786 -0.0002786 -0.0010356 0.4453213 + + 11 12 + + 11 0.5065294 + 12 0.0000683 0.5065294 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 6.136899 -0.136899 6.004262 -0.004262 + 2 C 6.136899 -0.136899 6.004262 -0.004262 + 3 C 6.136899 -0.136899 6.004262 -0.004262 + 4 C 6.136899 -0.136899 6.004262 -0.004262 + 5 H 0.863101 0.136899 0.997762 0.002238 + 6 H 0.863101 0.136899 0.997762 0.002238 + 7 H 0.863101 0.136899 0.997762 0.002238 + 8 H 0.863101 0.136899 0.997762 0.002238 + 9 C 6.136899 -0.136899 5.979697 0.020303 + 10 C 6.136899 -0.136899 5.979697 0.020303 + 11 H 0.863101 0.136899 1.016254 -0.016254 + 12 H 0.863101 0.136899 1.016254 -0.016254 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.18 2.85 0.09 0.01 0.00 0.00 0.00 6.14 + 2 C 3.18 2.85 0.09 0.01 0.00 0.00 0.00 6.14 + 3 C 3.18 2.85 0.09 0.01 0.00 0.00 0.00 6.14 + 4 C 3.18 2.85 0.09 0.01 0.00 0.00 0.00 6.14 + 5 H 0.83 0.03 0.00 0.00 0.00 0.00 0.00 0.86 + 6 H 0.83 0.03 0.00 0.00 0.00 0.00 0.00 0.86 + 7 H 0.83 0.03 0.00 0.00 0.00 0.00 0.00 0.86 + 8 H 0.83 0.03 0.00 0.00 0.00 0.00 0.00 0.86 + 9 C 3.18 2.85 0.09 0.01 0.00 0.00 0.00 6.14 + 10 C 3.18 2.85 0.09 0.01 0.00 0.00 0.00 6.14 + 11 H 0.83 0.03 0.00 0.00 0.00 0.00 0.00 0.86 + 12 H 0.83 0.03 0.00 0.00 0.00 0.00 0.00 0.86 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -0.000000 -0.000000 0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + CPU 0: STEP CPU TIME= 0.45 TOTAL CPU TIME= 587.9 ( 9.8 MIN) + TOTAL WALL CLOCK TIME= 14056.2 SECONDS, CPU UTILIZATION IS 4.18% + 47569881 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY 00:45:28 16-JUL-2025 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 305.801 + 282.228 = 588.30 + 1: 200.529 + 288.884 = 489.413 + 2: 201.680 + 283.283 = 484.963 + 3: 194.31 + 281.15 = 475.46 + 4: 197.39 + 284.816 = 481.855 + 5: 204.357 + 283.84 = 487.442 + 6: 211.574 + 298.457 = 510.32 + 7: 193.825 + 282.144 = 475.969 + 8: 200.237 + 284.751 = 484.989 + 9: 197.191 + 285.418 = 482.609 + 10: 215.974 + 297.990 = 513.964 + 11: 213.65 + 300.25 = 513.90 + 12: 209.836 + 298.470 = 508.306 + 13: 190.588 + 283.264 = 473.853 + 14: 204.318 + 294.733 = 499.51 + 15: 214.907 + 300.648 = 515.555 + 16: 206.484 + 298.135 = 504.619 + 17: 205.592 + 299.647 = 505.240 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the parent node jordan-epyc.chem.pitt.edu were: +-rw-r--r--. 1 nam340 nam340 5451677 Jul 16 00:45 /scratch/nam340/885/cas_6_6.dat +-rw-r--r--. 1 nam340 nam340 5207294 Jul 15 20:51 /scratch/nam340/885/cas_6_6.F05 +-rw-r--r--. 1 nam340 nam340 24585798944 Jul 15 21:07 /scratch/nam340/885/cas_6_6.F08 +-rw-r--r--. 1 nam340 nam340 24585798944 Jul 15 21:07 /scratch/nam340/885/cas_6_6.F08.001 +-rw-r--r--. 1 nam340 nam340 24585798944 Jul 15 21:07 /scratch/nam340/885/cas_6_6.F08.002 +-rw-r--r--. 1 nam340 nam340 24585798944 Jul 15 21:07 /scratch/nam340/885/cas_6_6.F08.003 +-rw-r--r--. 1 nam340 nam340 24585798944 Jul 15 21:07 /scratch/nam340/885/cas_6_6.F08.004 +-rw-r--r--. 1 nam340 nam340 24585798944 Jul 15 21:07 /scratch/nam340/885/cas_6_6.F08.005 +-rw-r--r--. 1 nam340 nam340 24585798944 Jul 15 21:07 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5207294 Jul 15 20:51 /scratch/nam340/885/cas_6_6.inp +-rw-r--r--. 1 nam340 nam340 4909632 Jul 16 00:45 /scratch/nam340/885/cas_6_6.out +Wed Jul 16 12:45:51 AM EDT 2025 +0.132u 21.494s 3:54:39.81 0.1% 0+0k 0+10240io 0pf+0w diff --git a/tests/converter/test_degenerated_CSF/cas_6_6.qmc.in-wfj.xml b/tests/converter/test_degenerated_CSF/cas_6_6.qmc.in-wfj.xml new file mode 100644 index 0000000000..a016964c1e --- /dev/null +++ b/tests/converter/test_degenerated_CSF/cas_6_6.qmc.in-wfj.xml @@ -0,0 +1,71 @@ + + + + + + + + + + + + + 1 + 1 + 10 + 5 + 20 + 10 + 0.5 + no + + + + + 20 + 2 + 0.5 + 1 + 80000 + 5 + no + OneShiftOnly + 0.1 + + + + + + 40 + 5 + 0.5 + 1 + 160000 + 5 + no + OneShiftOnly + 0.5 + + + + + 1 + 1 + 10 + 30 + 100 + 200 + 0.1 + no + + + + 16000 + no + 100 + 0.0005 + 30 + 1000 + v3 + + diff --git a/tests/converter/test_degenerated_CSF/cas_6_6.structure.xml b/tests/converter/test_degenerated_CSF/cas_6_6.structure.xml new file mode 100644 index 0000000000..6f0b8f5ffe --- /dev/null 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/scratch/nam340/927 +GAMESS supplementary output files will be written to /scratch/nam340/927 +Copying input file /scratch/nam340/927/ci.inp to your run's scratch directory... + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /home/software/gamess//gamess.00.x ci + + ******************************************************* + * * + * GAMESS VERSION = 15 JUL 2024 (R2 Patch 1) * + * * + * doi.org/10.1063/5.0005188 * + * * + **************** 64 BIT LINUX VERSION ***************** + + GAMESS HAS BEEN MADE POSSIBLE WITH IMPORTANT CONTRIBUTIONS FROM + THE FOLLOWING INDIVIDUALS (IN ALPHABETICAL ORDER): + + IVANA ADAMOVIC, CHRISTINE AIKENS, TOMOKO AKAMA, + MELISA ALKAN, YURI ALEXEEV, YURIKO AOKI, POOJA ARORA, + TOSHIO ASADA, ANDREY ASADCHEV, KIM K. BALDRIDGE, + PRADIPTA BANDYOPADHYAY, TAYLOR A. BARNES, MARIA BARYSZ, + ROB BELL, JONATHAN BENTZ, COLLEEN BERTONI, + JERRY A. BOATZ, BRETT BODE, KURT BRORSEN, KURT R. BRORSEN, + LAIMUTIS BYTAUTAS, CALEB CARLIN, LAURA CARRINGTON, + GALINA CHABAN, BENOIT CHAMPAGNE, WEI CHEN, MAHITO CHIBA, + DAN CHIPMAN, CHEOL HO CHOI, TANNER CULPITT, + DIPAYAN DATTA, PAUL DAY, ALBERT DEFUSCO, + NUWAN DESILVA, J. EMILIANO DEUSTUA, + TIM DUDLEY, MICHEL DUPUIS, STEVEN T. ELBERT, + DMITRI FEDOROV, KATHERINE FERRERAS, MICHAEL FILATOV, + ALEX FINDLATER,GRAHAM FLETCHER, MARK FREITAG, + CHRISTIAN FRIEDL, DAVID GARMER, + IGOR S. GERASIMOV, KURT GLAESEMANN, + MARK S. GORDON, JEFFREY R. GOUR, FENG LONG GU, + EMILIE B. GUIDEZ, ANASTASIA GUNINA, SHARON HAMMES-SCHIFFER, + MASATAKE HARUTA, KIMIHIKO HIRAO, YASUHIRO IKABATA, + TZVETELIN IORDANOV, STEPHAN IRLE, KAZUYA ISHIMURA, + JOE IVANIC, FRANK JENSEN, JAN H. JENSEN, VISVALDAS KAIRYS, + MUNEAKI KAMIYA, MICHIO KATOUDA, NAOAKI KAWAKAMI, DAN KEMP, + BERNARD KIRTMAN, KAZUO KITAURA, MARIUSZ KLOBUKOWSKI, + MASATO KOBAYASHI, KONSTANTIN KOMAROV, PRAKASHAN KORAMBATH, + JACEK KORCHOWIEC, SHIRO KOSEKI, KAROL KOWALSKI, + JIMMY KROMANN, STANISLAW A. KUCHARSKI, HENRY KURTZ, + SAROM SOK LEANG, SEUNGHOON LEE, HUI LI, SHUHUA LI, WEI LI, + JESSE J. LUTZ, ALEKSANDR O. LYKHIN, + ILIAS MAGOULAS, MARCIN MAKOWSKI, + JOANI MATO, NIKITA MATSUNAGA, BENEDETTA MENNUCCI, + GRANT MERRILL, NORIYUKI MINEZAWA, VLADIMIR MIRONOV, + EISAKU MIYOSHI, JOHN A. MONTGOMERY JR., HIROTOSHI MORI, + JONATHAN MULLIN, MONIKA MUSIAL, SHIGERU NAGASE, + TAKESHI NAGATA, HIROMI NAKAI, TAKAHITO NAKAJIMA, + YUYA NAKAJIMA, HARUYUKI NAKANO, HIROYA NAKATA, SEAN NEDD, + HEATHER NETZLOFF, KIET A. NGUYEN, YOSHIO NISHIMOTO, + BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, ROBERTO PEVERATI, + BUU PHAM, PIOTR PIECUCH, ANNA POMOGAEVA, DAVID POOLE, + SPENCER PRUITT, OLIVIER QUINET, LUKE ROSKOP, + KLAUS RUEDENBERG, ANDREW SAND, TOSAPORN SATTASATHUCHANA, + NOZOMI SAWADA, MICHAEL W. SCHMIDT, PATRICK E. SCHNEIDER, + JUNJI SEINO, PRACHI SHARMA, JUN SHEN, JIM SHOEMAKER, + GEORGE SCHOENDORFF, YINAN SHU, DEJUN SI, JONATHAN SKONE, + LYUDMILA SLIPCHENKO, TONY SMITH, JIE SONG, MARK SPACKMAN, + CASPER STEINMANN, WALT STEVENS, PEIFENG SU, SHUJUN SU, + CHET SWALINA, CHINAMI TAKASHIMA, TETSUYA TAKETSUGU, + ZHEN TAO, NANDUN THELLAMUREGE, ANANTA TIWARI, + SEIKEN TOKURA, JACOPO TOMASI, + TSUGUKI TOUMA, TAKAO TSUNEDA, HIROAKI UMEDA, + JORGE LUIS GALVEZ VALLEJO, YALI WANG, SIMON WEBB, + AARON WEST, THERESA L. WINDUS, MARTA WLOCH, + PENG XU, KIYOSHI YAGI, SUSUMU YANAGISAWA, YANG YANG, + SOOHAENG YOO, TAKESHI YOSHIKAWA, FEDERICO ZAHARIEV, + TOBY ZENG + + WHO ARE SUPPORTED BY THEIR INSTITUTION/UNIVERSITY/COMPANY/GROUP + (IN ALPHABETICAL ORDER): + + EP ANALYTICS, + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX, + INSTITUTE FOR MOLECULAR SCIENCE, IOWA STATE UNIVERSITY, + JACKSON STATE UNIVERSITY, JOHANNES KEPLER UNIVERSITY LINZ, + KYUNGPOOK NATIONAL UNIVERSITY + KYUSHU UNIVERSITY, MICHIGAN STATE UNIVERSITY, + MIE UNIVERSITY, THE MOLECULAR SCIENCES SOFTWARE INSTITUTE, + MOSCOW STATE UNIVERSITY, + N. COPERNICUS UNIVERSITY, NAGOYA UNIVERSITY, + NANJING UNIVERSITY, NAT. INST. OF ADVANCED INDUSTRIAL + SCIENCE AND TECHNOLOGY, NATIONAL INST. OF STANDARDS AND + TECHNOLOGY, NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS + OF RUSSIAN ACADEMY OF SCIENCES, OSAKA PREFECTURE UNIVERSITY, + PENNSYLVANIA STATE UNIVERSITY, TOKYO INSTITUTE OF TECHNOLOGY, + UNIVERSITY OF AARHUS, UNIVERSITY OF ALBERTA, + UNIVERSITY OF CALIFORNIA AT SANTA BARBARA, + UNIVERSITY OF COPENHAGEN, UNIVERSITY OF IOWA, + UNIVERSITY OF MEMPHIS, UNIVERSITY OF MINNESOTA, + UNIVERSITY OF NEBRASKA, UNIVERSITY OF NEW ENGLAND, + UNIVERSITY OF NOTRE DAME, UNIVERSITY OF PISA, + UNIVERSITY OF SILESIA, UNIVERSITY OF TOKYO, + UNIVERSITY OF ZURICH, WASEDA UNIVERSITY, + YALE UNIVERSITY + + GAMESS SOFTWARE MANAGEMENT TEAM FOR THIS RELEASE: + MARK S. GORDON (TEAM LEAD), + BRETT BODE (SENIOR ADVISOR), + GIUSEPPE BARCA, + COLLEEN BERTONI, + KRISTOPHER KEIPERT (ADVISOR), + SAROM S. LEANG (DEVELOPMENT LEAD), + BUU PHAM, + JACKSON HAYES (WEBSITE ADMINISTRATOR), + PENG XU + + EXECUTION OF GAMESS BEGUN 20:47:13 16-JUL-2025 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL SCFTYP=NONE RUNTYP=ENERGY MULT=1 + INPUT CARD> ICHARG=0 COORD=CART ISPHER=1 + INPUT CARD> EXETYP=RUN CITYP=GUGA + INPUT CARD> $END + INPUT CARD> $SYSTEM MWORDS=4000 $END + INPUT CARD> $SCF DIRSCF=.TRUE. $END + INPUT CARD> $BASIS GBASIS=CCQ $END + INPUT CARD> $GUESS GUESS=MOREAD NORB=510 PRTMO=.T. + INPUT CARD> $END + INPUT CARD> $CIDRT NFZC=18 NDOC=3 NVAL=3 + INPUT CARD> FORS=.T. GROUP=D2H + INPUT CARD> STSYM=AG NOIRR=0 + INPUT CARD> NPRT=2 + INPUT CARD> $END + INPUT CARD> $GUGDIA PRTTOL=0.001 CVGTOL=1.0E-5 ITERMX=1000 $END + INPUT CARD> $TRANS IPURFY=2 $END + INPUT CARD> $DATA + INPUT CARD>BENZENE + INPUT CARD>Dnh 2 + INPUT CARD> + INPUT CARD>C 6.0 1.21932483547819 0.70397752199293 -0.00000000000000 + INPUT CARD>H 1.0 2.16693630866006 1.25108126112166 -0.00000000000000 + INPUT CARD>C 6.0 1.21932483547819 -0.70397752199293 -0.00000000000000 + INPUT CARD>H 1.0 2.16693630866006 -1.25108126112166 -0.00000000000000 + INPUT CARD>C 6.0 0.00000000000000 -1.40795504398585 -0.00000000000000 + INPUT CARD>H 1.0 -0.00000000000000 -2.50216252224332 -0.00000000000000 + INPUT CARD>C 6.0 -1.21932483547819 -0.70397752199293 -0.00000000000000 + INPUT CARD>H 1.0 -2.16693630866006 -1.25108126112166 -0.00000000000000 + INPUT CARD>C 6.0 -1.21932483547819 0.70397752199293 -0.00000000000000 + INPUT CARD>H 1.0 -2.16693630866006 1.25108126112166 -0.00000000000000 + INPUT CARD>C 6.0 -0.00000000000000 1.40795504398585 -0.00000000000000 + INPUT CARD>H 1.0 0.00000000000000 2.50216252224332 -0.00000000000000 + INPUT CARD> $END + INPUT CARD> $VEC + INPUT CARD> 1 1 4.05476152E-01 8.02586567E-04 8.28890821E-03-2.50651087E-03-3.01791654E-04 + INPUT CARD> 1 2-3.46954903E-05-2.00314912E-05 0.00000000E+00 1.89371493E-04 1.09334824E-04 + INPUT CARD> 1 3 0.00000000E+00 1.00809286E-03 5.82011631E-04 0.00000000E+00 8.90004663E-05 + INPUT CARD> 1 4 5.13863445E-05 0.00000000E+00 3.14551799E-05 3.99768806E-05-7.14320605E-05 + INPUT CARD> 1 5-8.52163881E-06 0.00000000E+00 0.00000000E+00-7.69151618E-05 9.91300451E-05 + INPUT CARD> 1 6-2.22148833E-05-1.76044992E-04 0.00000000E+00 0.00000000E+00-2.62862674E-04 + INPUT CARD> 1 7-1.04994463E-04 3.67857137E-04-1.57855066E-04 0.00000000E+00 0.00000000E+00 + INPUT CARD> 1 8 8.57803464E-06 1.23164898E-04 0.00000000E+00-1.56383703E-04 0.00000000E+00 + INPUT CARD> 1 9 3.83625458E-06 0.00000000E+00-1.53448957E-05-8.85934666E-06 0.00000000E+00 + INPUT CARD> 1 10-6.01401165E-07-1.66648433E-04 0.00000000E+00 2.22963312E-04 0.00000000E+00 + INPUT CARD> 1 11-2.65941858E-07 0.00000000E+00 1.07280619E-06 6.19022454E-07 0.00000000E+00 + INPUT CARD> 1 12 1.26102011E-05 1.22563726E-05 3.10046826E-06-2.92819408E-05 0.00000000E+00 + INPUT CARD> 1 13 2.97451847E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.91173895E-05 + INPUT CARD> 1 14-3.03394364E-06-2.41240133E-06 0.00000000E+00 0.00000000E+00-6.21506908E-07 + INPUT CARD> 1 15 4.05476152E-01 8.02586567E-04 8.28890821E-03-2.50651087E-03-3.01791654E-04 + INPUT CARD> 1 16 3.46954903E-05-2.00314912E-05 0.00000000E+00-1.89371493E-04 1.09334824E-04 + 4000000000 WORDS OF MEMORY AVAILABLE + + + * * * WARNING * * * + OLD KEYWORD COORD=CART SELECTED, AUTOMATICALLY CHANGED TO COORD=PRINAXIS. + YOUR MOLECULE'S COORDINATES WILL BE CHANGED TO PRINCIPAL AXES BY + A) TRANSLATION TO THE CENTER OF MASS, THEN + B) ROTATION TO HAVE A DIAGONAL MOMENT OF INERTIA TENSOR. + + HOWEVER, NOTHING ELSE IN YOUR INPUT WILL BE ROTATED IN THE SAME WAY, + SO IF YOU HAVE A $VEC, $VIB, $GRAD, $HESS, EFP PARTICLE COORDINATES, + OR ANYTHING ELSE THAT DEPENDS ON THE INITIAL ORIENTATION, THAT DATA + WILL NOT BE USED CORRECTLY IN THIS RUN. + + THE PURPOSE OF COORD=PRINAXIS IS TO BE USED ONCE, ONLY AT THE VERY + BEGINNING OF A SERIES OF COMPUTATIONS, PERHAPS TO FIND THE SYMMETRY + UNIQUE ATOMS FROM AN ARBITRARY INITIAL ORIENTATION. + + AFTER THE FIRST RUN, YOU SHOULD USE ONLY COORD=UNIQUE, TO ENSURE THAT + THE COORDINATES WHICH YOU READ IN ARE THE COORDINATES THAT ARE USED. + + + BASIS OPTIONS + ------------- + GBASIS=CCQ IGAUSS= 0 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + BENZENE + + THE POINT GROUP OF THE MOLECULE IS DNH + THE ORDER OF THE PRINCIPAL AXIS IS 2 + + THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) + IXX= 90.294 IYY= 90.294 IZZ= 180.587 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 -2.3041898291 -1.3303246181 0.0000000000 + C 6.0 2.3041898291 -1.3303246181 0.0000000000 + C 6.0 -2.3041898291 1.3303246181 0.0000000000 + C 6.0 2.3041898291 1.3303246181 0.0000000000 + H 1.0 -4.0949158562 -2.3642007719 0.0000000000 + H 1.0 4.0949158562 -2.3642007719 0.0000000000 + H 1.0 -4.0949158562 2.3642007719 0.0000000000 + H 1.0 4.0949158562 2.3642007719 0.0000000000 + C 6.0 0.0000000000 2.6606492362 0.0000000000 + C 6.0 0.0000000000 -2.6606492362 0.0000000000 + H 1.0 0.0000000000 4.7284015438 0.0000000000 + H 1.0 0.0000000000 -4.7284015438 0.0000000000 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 H + + 1 C 0.0000000 2.4386497 * 1.4079550 * 2.8159101 * 1.0942075 * + 2 C 2.4386497 * 0.0000000 2.8159101 * 1.4079550 * 3.4301730 + 3 C 1.4079550 * 2.8159101 * 0.0000000 2.4386497 * 2.1726073 * + 4 C 2.8159101 * 1.4079550 * 2.4386497 * 0.0000000 3.9101176 + 5 H 1.0942075 * 3.4301730 2.1726073 * 3.9101176 0.0000000 + 6 H 3.4301730 1.0942075 * 3.9101176 2.1726073 * 4.3338726 + 7 H 2.1726073 * 3.9101176 1.0942075 * 3.4301730 2.5021625 * + 8 H 3.9101176 2.1726073 * 3.4301730 1.0942075 * 5.0043250 + 9 C 2.4386497 * 2.4386497 * 1.4079550 * 1.4079550 * 3.4301730 + 10 C 1.4079550 * 1.4079550 * 2.4386497 * 2.4386497 * 2.1726073 * + 11 H 3.4301730 3.4301730 2.1726073 * 2.1726073 * 4.3338726 + 12 H 2.1726073 * 2.1726073 * 3.4301730 3.4301730 2.5021625 * + + 6 H 7 H 8 H 9 C 10 C + + 1 C 3.4301730 2.1726073 * 3.9101176 2.4386497 * 1.4079550 * + 2 C 1.0942075 * 3.9101176 2.1726073 * 2.4386497 * 1.4079550 * + 3 C 3.9101176 1.0942075 * 3.4301730 1.4079550 * 2.4386497 * + 4 C 2.1726073 * 3.4301730 1.0942075 * 1.4079550 * 2.4386497 * + 5 H 4.3338726 2.5021625 * 5.0043250 3.4301730 2.1726073 * + 6 H 0.0000000 5.0043250 2.5021625 * 3.4301730 2.1726073 * + 7 H 5.0043250 0.0000000 4.3338726 2.1726073 * 3.4301730 + 8 H 2.5021625 * 4.3338726 0.0000000 2.1726073 * 3.4301730 + 9 C 3.4301730 2.1726073 * 2.1726073 * 0.0000000 2.8159101 * + 10 C 2.1726073 * 3.4301730 3.4301730 2.8159101 * 0.0000000 + 11 H 4.3338726 2.5021625 * 2.5021625 * 1.0942075 * 3.9101176 + 12 H 2.5021625 * 4.3338726 4.3338726 3.9101176 1.0942075 * + + 11 H 12 H + + 1 C 3.4301730 2.1726073 * + 2 C 3.4301730 2.1726073 * + 3 C 2.1726073 * 3.4301730 + 4 C 2.1726073 * 3.4301730 + 5 H 4.3338726 2.5021625 * + 6 H 4.3338726 2.5021625 * + 7 H 2.5021625 * 4.3338726 + 8 H 2.5021625 * 4.3338726 + 9 C 1.0942075 * 3.9101176 + 10 C 3.9101176 1.0942075 * + 11 H 0.0000000 5.0043250 + 12 H 5.0043250 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 46 S 1 33980.0000000 0.000091634546 + 46 S 2 5089.0000000 0.000708909013 + 46 S 3 1157.0000000 0.003718751399 + 46 S 4 326.6000000 0.015467105736 + 46 S 5 106.1000000 0.053298075489 + 46 S 6 38.1100000 0.148068335205 + 46 S 7 14.7500000 0.307762174037 + 46 S 8 6.0350000 0.402129644542 + 46 S 9 2.5300000 0.218564503067 + + 47 S 10 33980.0000000 -0.000055710360 + 47 S 11 5089.0000000 -0.000442750757 + 47 S 12 1157.0000000 -0.002301717514 + 47 S 13 326.6000000 -0.009746380913 + 47 S 14 106.1000000 -0.033754614039 + 47 S 15 38.1100000 -0.100161363410 + 47 S 16 14.7500000 -0.226280822554 + 47 S 17 6.0350000 -0.414875052487 + 47 S 18 2.5300000 -0.346046368509 + + 48 S 19 0.7355000 1.000000000000 + + 49 S 20 0.2905000 1.000000000000 + + 50 S 21 0.1111000 1.000000000000 + + 51 P 22 34.5100000 0.031687855209 + 51 P 23 7.9150000 0.212894307256 + 51 P 24 2.3680000 0.839586752016 + + 52 P 25 0.8132000 1.000000000000 + + 53 P 26 0.2890000 1.000000000000 + + 54 P 27 0.1007000 1.000000000000 + + 55 D 28 1.8480000 1.000000000000 + + 56 D 29 0.6490000 1.000000000000 + + 57 D 30 0.2280000 1.000000000000 + + 58 F 31 1.4190000 1.000000000000 + + 59 F 32 0.4850000 1.000000000000 + + 60 G 33 1.0110000 1.000000000000 + + H + + 91 S 34 82.6400000 0.022950757793 + 91 S 35 12.4100000 0.175540118054 + 91 S 36 2.8240000 0.864703550962 + + 92 S 37 0.7977000 1.000000000000 + + 93 S 38 0.2581000 1.000000000000 + + 94 S 39 0.0898900 1.000000000000 + + 95 P 40 2.2920000 1.000000000000 + + 96 P 41 0.8380000 1.000000000000 + + 97 P 42 0.2920000 1.000000000000 + + 98 D 43 2.0620000 1.000000000000 + + 99 D 44 0.6620000 1.000000000000 + + 100 F 45 1.3970000 1.000000000000 + + C + + 116 S 46 33980.0000000 0.000091634546 + 116 S 47 5089.0000000 0.000708909013 + 116 S 48 1157.0000000 0.003718751399 + 116 S 49 326.6000000 0.015467105736 + 116 S 50 106.1000000 0.053298075489 + 116 S 51 38.1100000 0.148068335205 + 116 S 52 14.7500000 0.307762174037 + 116 S 53 6.0350000 0.402129644542 + 116 S 54 2.5300000 0.218564503067 + + 117 S 55 33980.0000000 -0.000055710360 + 117 S 56 5089.0000000 -0.000442750757 + 117 S 57 1157.0000000 -0.002301717514 + 117 S 58 326.6000000 -0.009746380913 + 117 S 59 106.1000000 -0.033754614039 + 117 S 60 38.1100000 -0.100161363410 + 117 S 61 14.7500000 -0.226280822554 + 117 S 62 6.0350000 -0.414875052487 + 117 S 63 2.5300000 -0.346046368509 + + 118 S 64 0.7355000 1.000000000000 + + 119 S 65 0.2905000 1.000000000000 + + 120 S 66 0.1111000 1.000000000000 + + 121 P 67 34.5100000 0.031687855209 + 121 P 68 7.9150000 0.212894307256 + 121 P 69 2.3680000 0.839586752016 + + 122 P 70 0.8132000 1.000000000000 + + 123 P 71 0.2890000 1.000000000000 + + 124 P 72 0.1007000 1.000000000000 + + 125 D 73 1.8480000 1.000000000000 + + 126 D 74 0.6490000 1.000000000000 + + 127 D 75 0.2280000 1.000000000000 + + 128 F 76 1.4190000 1.000000000000 + + 129 F 77 0.4850000 1.000000000000 + + 130 G 78 1.0110000 1.000000000000 + + H + + 141 S 79 82.6400000 0.022950757793 + 141 S 80 12.4100000 0.175540118054 + 141 S 81 2.8240000 0.864703550962 + + 142 S 82 0.7977000 1.000000000000 + + 143 S 83 0.2581000 1.000000000000 + + 144 S 84 0.0898900 1.000000000000 + + 145 P 85 2.2920000 1.000000000000 + + 146 P 86 0.8380000 1.000000000000 + + 147 P 87 0.2920000 1.000000000000 + + 148 D 88 2.0620000 1.000000000000 + + 149 D 89 0.6620000 1.000000000000 + + 150 F 90 1.3970000 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 150 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 630 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 42 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 + TOTAL NUMBER OF ATOMS = 12 + THE NUCLEAR REPULSION ENERGY IS 201.5956051976 + + $CONTRL OPTIONS + --------------- + SCFTYP=NONE RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =GUGA CCTYP =NONE VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 30 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 4000000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 4000000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 0 mem22= 0 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 630 2 1 + + ---------------------- + TARGET OFFLOAD OPTIONS + ---------------------- + RHF = F + CPHF = F + MAKEFP = F + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTTRF = 1.0E-09 MPTRAN = 0 + DIRTRF = T AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 510 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + AG = 90 AU = 40 B3U = 75 B3G = 50 B1G = 75 + B1U = 50 B2U = 90 B2G = 40 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 2.05 TOTAL CPU TIME = 2.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.1 SECONDS, CPU UTILIZATION IS 99.74% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.23 TOTAL CPU TIME = 2.3 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 2.3 SECONDS, CPU UTILIZATION IS 99.75% + + ------------- + GUESS OPTIONS + ------------- + GUESS =MOREAD NORB = 510 NORDER= 0 + MIX = F PRTMO = T PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 630 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 120 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 510 + EIGENVALUES ARE DIAGONAL OF 1E- H IN MO BASIS + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). + 1=AG 2=B3U 3=B2U 4=B1G 5=AG 6=B2U 7=AG + 8=B3U 9=B2U 10=AG 11=B1G 12=AG 13=B2U 14=B3U + 15=B2U 16=B3U 17=AG 18=B1G 19=B1U 20=B2G 21=B3G + 22=AU 23=B1U 24=B3G 25=AG 26=B2U 27=B3U 28=B1G + 29=AG 30=B2U 31=AG 32=B1G 33=B3U 34=AG 35=B1U + 36=B3U 37=B2U 38=B3G 39=B2G 40=B1U 41=AU 42=B3U + 43=B2U 44=AG 45=B2U 46=B3G 47=B2U 48=B3U 49=B1G + 50=AG 51=B1U 52=B1G 53=AG 54=AG 55=B1G 56=B2U + 57=AG 58=B1G 59=B2U 60=B3U 61=B3G 62=B2G 63=B2G + 64=B3U 65=B2U 66=AU 67=B1U 68=B3U 69=AG 70=B1G + 71=B1G 72=B2U 73=AG 74=B1U 75=B1G 76=AG 77=AG + 78=B1U 79=AU 80=B2U 81=B3U 82=B2U 83=B3G 84=B3G + 85=B2G 86=B3U 87=B2U 88=B3U 89=B3U 90=B2U 91=AG + 92=AG 93=B1G 94=B3G 95=B2G 96=B3U 97=B2U 98=B1G + 99=AG 100=B1G 101=B1G 102=AG 103=B3G 104=B1U 105=AU + 106=B2U 107=AU 108=AG 109=B2U 110=B1U 111=B2U 112=B3U + 113=B1G 114=B1G 115=AG 116=B3G 117=B2G 118=B2U 119=AG + 120=AU 121=B1U 122=B1U 123=B2U 124=B2G 125=B3U 126=B2U + 127=B1G 128=AG 129=B3U 130=B1U 131=AG 132=AG 133=AU + 134=B1U 135=B3U 136=B2U 137=AG 138=B1G 139=B2U 140=B3U + 141=B2G 142=B3G 143=B3U 144=B2U 145=B3U 146=B3G 147=B2G + 148=B3G 149=B1U 150=AU 151=B3G 152=B2G 153=B1G 154=AG + 155=B2G 156=B1G 157=B3G 158=B3U 159=B2U 160=B1U 161=B1G + 162=AG 163=AG 164=B2U 165=AG 166=B1G 167=B3U 168=B1U + 169=AU 170=B3U 171=B2U 172=B1G 173=AG 174=AU 175=B1U + 176=B3G 177=B2G 178=AG 179=AU 180=B1U 181=B3G 182=B1G + 183=AG 184=B2U 185=B2U 186=B3U 187=B2G 188=B3G 189=B2G + 190=B3U 191=B2U 192=AG 193=B1G 194=B2U 195=B3U 196=B2U + 197=B1U 198=AU 199=AU 200=B1G 201=B3U 202=AG 203=AG + 204=B1G 205=AG 206=B1G 207=AG 208=B3U 209=B2U 210=B2U + 211=B1G 212=B3G 213=B2G 214=B3U 215=AU 216=B1U 217=B1U + 218=B2G 219=B3G 220=B3G 221=B2U 222=B3U 223=B2U 224=B1G + 225=AG 226=B1U 227=AU 228=B3G 229=AG 230=B1G 231=B3U + 232=B2U 233=AG 234=B1G 235=AG 236=B3U 237=B2U 238=B3G + 239=B2G 240=B2U 241=B1G 242=AG 243=AG 244=AU 245=AU + 246=B1U 247=B1G 248=B3U 249=B2U 250=B2U 251=B3U 252=B2U + 253=B3U 254=B1G 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END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 1.64 TOTAL CPU TIME = 3.9 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 99.77% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. + DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.05 TOTAL CPU TIME = 4.0 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 99.77% + + GUGA CI OPTIONS NRNFG NPFLG + ------------------------------------ + + -DRT- TABLE 1 0 + TRANSFORMATION 1 0 + ENERGY MATRIX 1 0 + DIAGONALIZATION 1 0 + 1E-DENSITY MATRIX 1 0 + 2E-DENSITY MATRIX 0 0 + LAGRANGIAN MATRIX 0 0 +------------------------------------ + + -DRT- TABLE 0 0 + TRANSFORMATION + + ----------------------- ---------------------------- + GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE + ----------------------- ---------------------------- + + GROUP=D2H NPRT= 2 + FORS= T INTACT= F + FOCI= F MXNINT= 50000 + SOCI= F MXNEME= 10000 + IEXCIT= 0 + + -CORE- -INTERNAL- -EXTERNAL- + NFZC= 18 NDOC= 3 NEXT= 0 + NMCC= 0 NAOS= 0 NFZV= 0 + NBOS= 0 + NALP= 0 + NVAL= 3 + + THE MAXIMUM ELECTRON EXCITATION WILL BE 6 + + SYMMETRIES FOR THE 18 CORE, 6 ACTIVE, 0 EXTERNAL MO-S ARE + CORE= AG B3U B2U B1G AG B2U AG B3U B2U AG + B1G AG B2U B3U B2U B3U AG B1G + ACTIVE= B1U B2G B3G AU B1U B3G + DOC DOC DOC VAL VAL VAL + + MOLECULAR CHARGE = 0 + NUMBER OF ALPHA ELECTRONS = 21 + NUMBER OF BETA ELECTRONS = 21 + + THE ELECTRONIC STATE IS 1-AG + + THE DISTINCT ROW TABLE HAS 50 ROWS. + THE WAVEFUNCTION CONTAINS 52 WALKS (CSF-S). + + + DETERMINANT CONTRIBUTION TO CSF'S (BETA IS MINUS) + ------------------------------------------------- + CASE VECTOR = 1 + 111444 + + FOR MS=S-0 + CSF 1: C( 1)= 1.000000 : 20-20 21-21 19-19 + CASE VECTOR = 2 + 112434 + + FOR MS=S-0 + CSF 2: C( 1)= 0.707107 : -24 20-20 21 19-19 + C( 2)=-0.707107 : 24 20-20-21 19-19 + CASE VECTOR = 3 + 114144 + + FOR MS=S-0 + CSF 3: C( 1)= 1.000000 : 24-24 21-21 19-19 + CASE VECTOR = 4 + 114414 + + FOR MS=S-0 + CSF 4: C( 1)= 1.000000 : 24-24 20-20 19-19 + CASE VECTOR = 5 + 114441 + + FOR MS=S-0 + CSF 5: C( 1)= 1.000000 : 24-24 20-20 21-21 + CASE VECTOR = 6 + 122343 + + FOR MS=S-0 + CSF 6: C( 1)= 0.577350 : -22-24 20 21-21 19 + C( 2)=-0.288675 : -22 24-20 21-21 19 + C( 3)=-0.288675 : 22-24-20 21-21 19 + C( 4)=-0.288675 : -22 24 20 21-21-19 + C( 5)=-0.288675 : 22-24 20 21-21-19 + C( 6)= 0.577350 : 22 24-20 21-21-19 + CASE VECTOR = 7 + 123243 + + FOR MS=S-0 + CSF 7: C( 1)=-0.500000 : -22 24-20 21-21 19 + C( 2)= 0.500000 : 22-24-20 21-21 19 + C( 3)= 0.500000 : -22 24 20 21-21-19 + C( 4)=-0.500000 : 22-24 20 21-21-19 + CASE VECTOR = 8 + 124233 + + FOR MS=S-0 + CSF 8: C( 1)= 0.577350 : -22 24-24-20 21 19 + C( 2)=-0.288675 : -22 24-24 20-21 19 + C( 3)=-0.288675 : 22 24-24-20-21 19 + C( 4)=-0.288675 : -22 24-24 20 21-19 + C( 5)=-0.288675 : 22 24-24-20 21-19 + C( 6)= 0.577350 : 22 24-24 20-21-19 + CASE VECTOR = 9 + 124323 + + FOR MS=S-0 + CSF 9: C( 1)=-0.500000 : -22 24-24 20-21 19 + C( 2)= 0.500000 : 22 24-24-20-21 19 + C( 3)= 0.500000 : -22 24-24 20 21-19 + C( 4)=-0.500000 : 22 24-24-20 21-19 + CASE VECTOR = 10 + 141144 + + FOR MS=S-0 + CSF 10: C( 1)= 1.000000 : 22-22 21-21 19-19 + CASE VECTOR = 11 + 141414 + + FOR MS=S-0 + CSF 11: C( 1)= 1.000000 : 22-22 20-20 19-19 + CASE VECTOR = 12 + 141441 + + FOR MS=S-0 + CSF 12: C( 1)= 1.000000 : 22-22 20-20 21-21 + CASE VECTOR = 13 + 142134 + + FOR MS=S-0 + CSF 13: C( 1)=-0.707107 : 22-22-24 21 19-19 + C( 2)= 0.707107 : 22-22 24-21 19-19 + CASE VECTOR = 14 + 142431 + + FOR MS=S-0 + CSF 14: C( 1)= 0.707107 : 22-22-24 20-20 21 + C( 2)=-0.707107 : 22-22 24 20-20-21 + CASE VECTOR = 15 + 144114 + + FOR MS=S-0 + CSF 15: C( 1)= 1.000000 : 22-22 24-24 19-19 + CASE VECTOR = 16 + 144141 + + FOR MS=S-0 + CSF 16: C( 1)= 1.000000 : 22-22 24-24 21-21 + CASE VECTOR = 17 + 144411 + + FOR MS=S-0 + CSF 17: C( 1)= 1.000000 : 22-22 24-24 20-20 + CASE VECTOR = 18 + 211443 + + FOR MS=S-0 + CSF 18: C( 1)=-0.707107 : -23 20-20 21-21 19 + C( 2)= 0.707107 : 23 20-20 21-21-19 + CASE VECTOR = 19 + 212433 + + FOR MS=S-0 + CSF 19: C( 1)=-0.577350 : -23-24 20-20 21 19 + C( 2)= 0.288675 : -23 24 20-20-21 19 + C( 3)= 0.288675 : 23-24 20-20-21 19 + C( 4)= 0.288675 : -23 24 20-20 21-19 + C( 5)= 0.288675 : 23-24 20-20 21-19 + C( 6)=-0.577350 : 23 24 20-20-21-19 + CASE VECTOR = 20 + 213423 + + FOR MS=S-0 + CSF 20: C( 1)= 0.500000 : -23 24 20-20-21 19 + C( 2)=-0.500000 : 23-24 20-20-21 19 + C( 3)=-0.500000 : -23 24 20-20 21-19 + C( 4)= 0.500000 : 23-24 20-20 21-19 + CASE VECTOR = 21 + 214143 + + FOR MS=S-0 + CSF 21: C( 1)=-0.707107 : -23 24-24 21-21 19 + C( 2)= 0.707107 : 23 24-24 21-21-19 + CASE VECTOR = 22 + 214413 + + FOR MS=S-0 + CSF 22: C( 1)=-0.707107 : -23 24-24 20-20 19 + C( 2)= 0.707107 : 23 24-24 20-20-19 + CASE VECTOR = 23 + 221334 + + FOR MS=S-0 + CSF 23: C( 1)=-0.577350 : -23-22 20 21 19-19 + C( 2)= 0.288675 : -23 22-20 21 19-19 + C( 3)= 0.288675 : 23-22-20 21 19-19 + C( 4)= 0.288675 : -23 22 20-21 19-19 + C( 5)= 0.288675 : 23-22 20-21 19-19 + C( 6)=-0.577350 : 23 22-20-21 19-19 + CASE VECTOR = 24 + 223314 + + FOR MS=S-0 + CSF 24: C( 1)=-0.577350 : -23-22 24 20 19-19 + C( 2)= 0.288675 : -23 22-24 20 19-19 + C( 3)= 0.288675 : 23-22-24 20 19-19 + C( 4)= 0.288675 : -23 22 24-20 19-19 + C( 5)= 0.288675 : 23-22 24-20 19-19 + C( 6)=-0.577350 : 23 22-24-20 19-19 + CASE VECTOR = 25 + 223341 + + FOR MS=S-0 + CSF 25: C( 1)=-0.577350 : -23-22 24 20 21-21 + C( 2)= 0.288675 : -23 22-24 20 21-21 + C( 3)= 0.288675 : 23-22-24 20 21-21 + C( 4)= 0.288675 : -23 22 24-20 21-21 + C( 5)= 0.288675 : 23-22 24-20 21-21 + C( 6)=-0.577350 : 23 22-24-20 21-21 + CASE VECTOR = 26 + 224331 + + FOR MS=S-0 + CSF 26: C( 1)=-0.577350 : -23-22 24-24 20 21 + C( 2)= 0.288675 : -23 22 24-24-20 21 + C( 3)= 0.288675 : 23-22 24-24-20 21 + C( 4)= 0.288675 : -23 22 24-24 20-21 + C( 5)= 0.288675 : 23-22 24-24 20-21 + C( 6)=-0.577350 : 23 22 24-24-20-21 + CASE VECTOR = 27 + 231234 + + FOR MS=S-0 + CSF 27: C( 1)= 0.500000 : -23 22-20 21 19-19 + C( 2)=-0.500000 : 23-22-20 21 19-19 + C( 3)=-0.500000 : -23 22 20-21 19-19 + C( 4)= 0.500000 : 23-22 20-21 19-19 + CASE VECTOR = 28 + 232314 + + FOR MS=S-0 + CSF 28: C( 1)= 0.500000 : -23 22-24 20 19-19 + C( 2)=-0.500000 : 23-22-24 20 19-19 + C( 3)=-0.500000 : -23 22 24-20 19-19 + C( 4)= 0.500000 : 23-22 24-20 19-19 + CASE VECTOR = 29 + 232341 + + FOR MS=S-0 + CSF 29: C( 1)= 0.500000 : -23 22-24 20 21-21 + C( 2)=-0.500000 : 23-22-24 20 21-21 + C( 3)=-0.500000 : -23 22 24-20 21-21 + C( 4)= 0.500000 : 23-22 24-20 21-21 + CASE VECTOR = 30 + 234231 + + FOR MS=S-0 + CSF 30: C( 1)= 0.500000 : -23 22 24-24-20 21 + C( 2)=-0.500000 : 23-22 24-24-20 21 + C( 3)=-0.500000 : -23 22 24-24 20-21 + C( 4)= 0.500000 : 23-22 24-24 20-21 + CASE VECTOR = 31 + 241143 + + FOR MS=S-0 + CSF 31: C( 1)=-0.707107 : -23 22-22 21-21 19 + C( 2)= 0.707107 : 23 22-22 21-21-19 + CASE VECTOR = 32 + 241413 + + FOR MS=S-0 + CSF 32: C( 1)=-0.707107 : -23 22-22 20-20 19 + C( 2)= 0.707107 : 23 22-22 20-20-19 + CASE VECTOR = 33 + 242133 + + FOR MS=S-0 + CSF 33: C( 1)= 0.577350 : -23 22-22-24 21 19 + C( 2)=-0.288675 : -23 22-22 24-21 19 + C( 3)=-0.288675 : 23 22-22-24-21 19 + C( 4)=-0.288675 : -23 22-22 24 21-19 + C( 5)=-0.288675 : 23 22-22-24 21-19 + C( 6)= 0.577350 : 23 22-22 24-21-19 + CASE VECTOR = 34 + 243123 + + FOR MS=S-0 + CSF 34: C( 1)=-0.500000 : -23 22-22 24-21 19 + C( 2)= 0.500000 : 23 22-22-24-21 19 + C( 3)= 0.500000 : -23 22-22 24 21-19 + C( 4)=-0.500000 : 23 22-22-24 21-19 + CASE VECTOR = 35 + 244113 + + FOR MS=S-0 + CSF 35: C( 1)=-0.707107 : -23 22-22 24-24 19 + C( 2)= 0.707107 : 23 22-22 24-24-19 + CASE VECTOR = 36 + 411144 + + FOR MS=S-0 + CSF 36: C( 1)= 1.000000 : 23-23 21-21 19-19 + CASE VECTOR = 37 + 411414 + + FOR MS=S-0 + CSF 37: C( 1)= 1.000000 : 23-23 20-20 19-19 + CASE VECTOR = 38 + 411441 + + FOR MS=S-0 + CSF 38: C( 1)= 1.000000 : 23-23 20-20 21-21 + CASE VECTOR = 39 + 412134 + + FOR MS=S-0 + CSF 39: C( 1)=-0.707107 : 23-23-24 21 19-19 + C( 2)= 0.707107 : 23-23 24-21 19-19 + CASE VECTOR = 40 + 412431 + + FOR MS=S-0 + CSF 40: C( 1)= 0.707107 : 23-23-24 20-20 21 + C( 2)=-0.707107 : 23-23 24 20-20-21 + CASE VECTOR = 41 + 414114 + + FOR MS=S-0 + CSF 41: C( 1)= 1.000000 : 23-23 24-24 19-19 + CASE VECTOR = 42 + 414141 + + FOR MS=S-0 + CSF 42: C( 1)= 1.000000 : 23-23 24-24 21-21 + CASE VECTOR = 43 + 414411 + + FOR MS=S-0 + CSF 43: C( 1)= 1.000000 : 23-23 24-24 20-20 + CASE VECTOR = 44 + 421233 + + FOR MS=S-0 + CSF 44: C( 1)=-0.577350 : 23-23-22-20 21 19 + C( 2)= 0.288675 : 23-23-22 20-21 19 + C( 3)= 0.288675 : 23-23 22-20-21 19 + C( 4)= 0.288675 : 23-23-22 20 21-19 + C( 5)= 0.288675 : 23-23 22-20 21-19 + C( 6)=-0.577350 : 23-23 22 20-21-19 + CASE VECTOR = 45 + 421323 + + FOR MS=S-0 + CSF 45: C( 1)= 0.500000 : 23-23-22 20-21 19 + C( 2)=-0.500000 : 23-23 22-20-21 19 + C( 3)=-0.500000 : 23-23-22 20 21-19 + C( 4)= 0.500000 : 23-23 22-20 21-19 + CASE VECTOR = 46 + 422313 + + FOR MS=S-0 + CSF 46: C( 1)=-0.577350 : 23-23-22-24 20 19 + C( 2)= 0.288675 : 23-23-22 24-20 19 + C( 3)= 0.288675 : 23-23 22-24-20 19 + C( 4)= 0.288675 : 23-23-22 24 20-19 + C( 5)= 0.288675 : 23-23 22-24 20-19 + C( 6)=-0.577350 : 23-23 22 24-20-19 + CASE VECTOR = 47 + 423213 + + FOR MS=S-0 + CSF 47: C( 1)= 0.500000 : 23-23-22 24-20 19 + C( 2)=-0.500000 : 23-23 22-24-20 19 + C( 3)=-0.500000 : 23-23-22 24 20-19 + C( 4)= 0.500000 : 23-23 22-24 20-19 + CASE VECTOR = 48 + 441114 + + FOR MS=S-0 + CSF 48: C( 1)= 1.000000 : 23-23 22-22 19-19 + CASE VECTOR = 49 + 441141 + + FOR MS=S-0 + CSF 49: C( 1)= 1.000000 : 23-23 22-22 21-21 + CASE VECTOR = 50 + 441411 + + FOR MS=S-0 + CSF 50: C( 1)= 1.000000 : 23-23 22-22 20-20 + CASE VECTOR = 51 + 442131 + + FOR MS=S-0 + CSF 51: C( 1)=-0.707107 : 23-23 22-22-24 21 + C( 2)= 0.707107 : 23-23 22-22 24-21 + CASE VECTOR = 52 + 444111 + + FOR MS=S-0 + CSF 52: C( 1)= 1.000000 : 23-23 22-22 24-24 + + TOTAL NUMBER OF INTEGRALS = 85 + NUMBER OF INTEGRALS/GROUP = 85 + NUMBER OF INTEGRAL GROUPS = 1 + MAXIMUM RECORD SIZES ARE 500 FOR UNIT 11 52 FOR UNIT 12 + 30001 FOR UNIT 15 30001 FOR UNIT 16 + ...... END OF -DRT- GENERATION ...... + STEP CPU TIME = 4.05 TOTAL CPU TIME = 8.0 ( 0.1 MIN) + TOTAL WALL CLOCK TIME= 8.1 SECONDS, CPU UTILIZATION IS 99.64% + + -------------------------------------------- + PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION + -------------------------------------------- + + NUMBER OF CORE MOLECULAR ORBITALS = 18 + NUMBER OF OCCUPIED MOLECULAR ORBITALS = 24 + TOTAL NUMBER OF MOLECULAR ORBITALS = 24 + TOTAL NUMBER OF ATOMIC ORBITALS = 630 + THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 + AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE... + DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. + SCHWARZ INEQUALITY OVERHEAD: 188916 INTEGRALS, T= 0.08 + EVALUATING THE FROZEN CORE ENERGY... + ----- FROZEN CORE ENERGY = -426.0349755057 + + PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: + # OF WORDS AVAILABLE = 3999999999 + # OF WORDS NEEDED = 753494837 + + CHOOSING IN MEMORY PARTIAL TRANSFORMATION... + DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. + TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 65 + ... END OF INTEGRAL TRANSFORMATION ... + STEP CPU TIME = 188.39 TOTAL CPU TIME = 196.4 ( 3.3 MIN) + TOTAL WALL CLOCK TIME= 197.0 SECONDS, CPU UTILIZATION IS 99.72% + + ------------------------ + GUGA-CI INTEGRAL SORTING + ------------------------ + + 80181 WORDS NEEDED TO SORT 85 GUGA INTEGRALS IN MEMORY +3999999999 WORDS ARE AVAILABLE + CHOOSING IN-MEMORY SORTING... + IN CORE ALGORITHM SORTED 8 NON-ZERO 1E- INTEGRALS + IN CORE ALGORITHM SORTED 65 NON-ZERO 2E- INTEGRALS + ...... END OF INTEGRAL SORTING ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 196.5 ( 3.3 MIN) + TOTAL WALL CLOCK TIME= 197.0 SECONDS, CPU UTILIZATION IS 99.72% + + ------------------------- --------------------------------------- + ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE + ------------------------- --------------------------------------- + + COMPUTING THE HAMILTONIAN FOR THE 52 CSF-S... + + 1082 IS THE TOTAL NUMBER OF GENERATED LOOPS + 1082 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM + 0 WERE CREATED IMPLICITLY + + 967 IS THE TOTAL NUMBER OF PROCESSED LOOPS + 317 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS. + 650 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 10000 ELEMENTS. + ...... END OF ENERGY MATRIX CALCULATION ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 196.5 ( 3.3 MIN) + TOTAL WALL CLOCK TIME= 197.1 SECONDS, CPU UTILIZATION IS 99.72% + + ----------------------------------------- + DAVIDSON METHOD CI-MATRIX DIAGONALIZATION + WRITTEN BY STEVE ELBERT + ----------------------------------------- + NUMBER OF STATES REQUESTED = 1 + MAX. NUMB. OF EXPAN. VEC = 30 + MAX. NUMB. IMPROVED STATES = 1 + MAX. NUMB. OF ITERATIONS = 1000 + CONVERGENCE CRITERION = 1.0E-05 + + CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY + NUMBER OF WORDS AVAILABLE = 3999999999 + NUMBER OF WORDS USED = 33088 + ENERGY MATRIX BUFFER SIZE = 10000 + SOLUTION FOUND WITH DIRECT METHOD + + STATE # 1 ENERGY = -230.862066516 + + CSF COEF OCCUPANCY (IGNORING CORE) + --- ---- --------- --------- ----- + 1 0.939255 222000 + 3 -0.032967 202002 + 4 -0.032967 220002 + 5 -0.038897 022002 + 6 -0.032340 112101 + 7 -0.110793 112101 + 8 -0.007504 111102 + 9 -0.004333 111102 + 10 -0.149120 202200 + 11 -0.033977 220200 + 12 -0.042088 022200 + 13 0.010904 201201 + 14 0.005633 021201 + 15 0.007198 200202 + 16 0.014055 002202 + 17 0.001838 020202 + 19 0.032340 121011 + 20 0.110793 121011 + 21 0.006127 102012 + 22 -0.006127 120012 + 23 -0.138217 211110 + 26 0.009694 011112 + 27 0.115143 211110 + 28 0.015421 210111 + 29 -0.007966 012111 + 30 -0.012217 011112 + 31 -0.010662 102210 + 32 0.010662 120210 + 33 0.010129 101211 + 34 0.025727 101211 + 36 -0.033977 202020 + 37 -0.149120 220020 + 38 -0.042088 022020 + 39 -0.010904 201021 + 40 -0.005633 021021 + 41 0.007198 200022 + 42 0.001838 002022 + 43 0.014055 020022 + 44 -0.013058 111120 + 45 -0.007539 111120 + 46 -0.010129 110121 + 47 -0.025727 110121 + 48 0.033334 200220 + 49 0.009113 002220 + 50 0.009113 020220 + 52 -0.004788 000222 + ...... END OF CI-MATRIX DIAGONALIZATION ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 196.5 ( 3.3 MIN) + TOTAL WALL CLOCK TIME= 197.1 SECONDS, CPU UTILIZATION IS 99.72% + + -------------------------------------- + CI DENSITY MATRIX AND NATURAL ORBITALS + -------------------------------------- + PROPERTIES WILL BE COMPUTED FOR STATE -IROOT- 1 WITH E= -230.8620665156 + NFLGDM= 1 + NWORD= 0 IBLOCK= 0 + NUMBER OF STATES = 1 + NUMBER OF CONFIGURATIONS = 52 + + CI EIGENSTATE 1 TOTAL ENERGY = -230.8620665156 + DENSITY MATRIX OF STATE 1 SAVED FOR PROPERTY ANALYSIS + + NATURAL ORBITALS IN ATOMIC ORBITAL BASIS + ---------------------------------------- + + 1 2 3 4 5 + 2.0000 2.0000 2.0000 2.0000 2.0000 + AG B3U B2U B1G AG + 1 C 1 S 0.405476 0.496670 0.286753 0.496756 -0.286802 + 2 C 1 S 0.000803 0.000961 0.000555 0.000834 -0.000482 + 3 C 1 S 0.008289 0.009983 0.005764 0.009607 -0.005547 + 4 C 1 S -0.002507 -0.003373 -0.001948 -0.002556 0.001476 + 5 C 1 S -0.000302 -0.000887 -0.000512 -0.004102 0.002368 + 6 C 1 X -0.000035 -0.000080 -0.000004 -0.000086 0.000106 + 7 C 1 Y -0.000020 -0.000004 -0.000075 -0.000106 -0.000036 + 8 C 1 Z 0.000000 0.000000 -0.000000 0.000000 0.000000 + 9 C 1 X 0.000189 0.000131 0.000208 0.000236 -0.000125 + 10 C 1 Y 0.000109 0.000208 -0.000109 0.000125 -0.000091 + 11 C 1 Z 0.000000 0.000000 -0.000000 0.000000 0.000000 + 12 C 1 X 0.001008 0.001109 0.000542 -0.000247 0.000169 + 13 C 1 Y 0.000582 0.000542 0.000484 -0.000169 0.000051 + 14 C 1 Z 0.000000 0.000000 -0.000000 0.000000 0.000000 + 15 C 1 X 0.000089 0.000162 0.000084 -0.001100 0.000766 + 16 C 1 Y 0.000051 0.000084 0.000065 -0.000766 0.000216 + 17 C 1 Z 0.000000 0.000000 -0.000000 0.000000 0.000000 + 18 C 1 XX 0.000031 -0.000010 0.000036 0.000006 0.000017 + 19 C 1 YY 0.000040 0.000045 -0.000016 -0.000011 -0.000014 + 20 C 1 ZZ -0.000071 -0.000035 -0.000020 0.000005 -0.000003 + 21 C 1 XY -0.000009 -0.000007 -0.000032 -0.000007 -0.000010 + 22 C 1 XZ 0.000000 0.000000 -0.000000 0.000000 0.000000 + 23 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END OF DENSITY MATRIX CALCULATION ...... + STEP CPU TIME = 0.56 TOTAL CPU TIME = 197.1 ( 3.3 MIN) + TOTAL WALL CLOCK TIME= 197.7 SECONDS, CPU UTILIZATION IS 99.72% + + -------------------------------------------------------- + GUGA CI PROPERTIES...FOR THE WAVEFUNCTION OF STATE 1 + USING THE EXPECTATION VALUE DENSITY + -------------------------------------------------------- + + ----------------- + ENERGY COMPONENTS + ----------------- + + WAVEFUNCTION NORMALIZATION = 1.0000000000 + + ONE ELECTRON ENERGY = -709.9678072257 + TWO ELECTRON ENERGY = 277.5101355125 + NUCLEAR REPULSION ENERGY = 201.5956051976 + ------------------ + TOTAL ENERGY = -230.8620665156 + + ELECTRON-ELECTRON POTENTIAL ENERGY = 277.5101355125 + NUCLEUS-ELECTRON POTENTIAL ENERGY = -940.3734340327 + NUCLEUS-NUCLEUS POTENTIAL ENERGY = 201.5956051976 + ------------------ + TOTAL POTENTIAL ENERGY = -461.2676933225 + TOTAL KINETIC ENERGY = 230.4056268070 + VIRIAL RATIO (V/T) = 2.0019810267 + + 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0.4453214 0.0050760 -0.0058692 + 8 -0.0010356 -0.0428195 0.0050760 0.4453214 0.0000683 + 9 -0.0735403 -0.0735403 0.4930325 0.4930325 0.0050760 + 10 0.4930325 0.4930325 -0.0735403 -0.0735403 -0.0428195 + 11 0.0050759 0.0050759 -0.0428194 -0.0428194 -0.0002786 + 12 -0.0428194 -0.0428194 0.0050759 0.0050759 -0.0058692 + + 6 7 8 9 10 + + 6 0.5065290 + 7 0.0000683 0.5065290 + 8 -0.0058692 -0.0002786 0.5065290 + 9 0.0050760 -0.0428195 -0.0428195 4.9113522 + 10 -0.0428195 0.0050760 0.0050760 0.0177642 4.9113522 + 11 -0.0002786 -0.0058692 -0.0058692 0.4453213 -0.0010356 + 12 -0.0058692 -0.0002786 -0.0002786 -0.0010356 0.4453213 + + 11 12 + + 11 0.5065294 + 12 0.0000683 0.5065294 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 6.136899 -0.136899 6.004262 -0.004262 + 2 C 6.136899 -0.136899 6.004262 -0.004262 + 3 C 6.136899 -0.136899 6.004262 -0.004262 + 4 C 6.136899 -0.136899 6.004262 -0.004262 + 5 H 0.863101 0.136899 0.997762 0.002238 + 6 H 0.863101 0.136899 0.997762 0.002238 + 7 H 0.863101 0.136899 0.997762 0.002238 + 8 H 0.863101 0.136899 0.997762 0.002238 + 9 C 6.136900 -0.136900 5.979697 0.020303 + 10 C 6.136900 -0.136900 5.979697 0.020303 + 11 H 0.863101 0.136899 1.016254 -0.016254 + 12 H 0.863101 0.136899 1.016254 -0.016254 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 C 3.18 2.85 0.09 0.01 0.00 0.00 0.00 6.14 + 2 C 3.18 2.85 0.09 0.01 0.00 0.00 0.00 6.14 + 3 C 3.18 2.85 0.09 0.01 0.00 0.00 0.00 6.14 + 4 C 3.18 2.85 0.09 0.01 0.00 0.00 0.00 6.14 + 5 H 0.83 0.03 0.00 0.00 0.00 0.00 0.00 0.86 + 6 H 0.83 0.03 0.00 0.00 0.00 0.00 0.00 0.86 + 7 H 0.83 0.03 0.00 0.00 0.00 0.00 0.00 0.86 + 8 H 0.83 0.03 0.00 0.00 0.00 0.00 0.00 0.86 + 9 C 3.18 2.85 0.09 0.01 0.00 0.00 0.00 6.14 + 10 C 3.18 2.85 0.09 0.01 0.00 0.00 0.00 6.14 + 11 H 0.83 0.03 0.00 0.00 0.00 0.00 0.00 0.86 + 12 H 0.83 0.03 0.00 0.00 0.00 0.00 0.00 0.86 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 0.000000 -0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 1.63 TOTAL CPU TIME = 198.7 ( 3.3 MIN) + TOTAL WALL CLOCK TIME= 199.3 SECONDS, CPU UTILIZATION IS 99.72% + 753538937 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY 20:50:33 16-JUL-2025 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 196.451 + 2.388 = 198.840 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the parent node jordan-epyc.chem.pitt.edu were: +-rw-r--r--. 1 nam340 nam340 246649 Jul 16 20:50 /scratch/nam340/927/ci.dat +-rw-r--r--. 1 nam340 nam340 5207299 Jul 16 20:47 /scratch/nam340/927/ci.F05 +-rw-r--r--. 1 nam340 nam340 240192 Jul 16 20:50 /scratch/nam340/927/ci.F09 +-rw-r--r--. 1 nam340 nam340 38053360 Jul 16 20:50 /scratch/nam340/927/ci.F10 +-rw-r--r--. 1 nam340 nam340 281656 Jul 16 20:50 /scratch/nam340/927/ci.F11 +-rw-r--r--. 1 nam340 nam340 608 Jul 16 20:50 /scratch/nam340/927/ci.F12 +-rw-r--r--. 1 nam340 nam340 400008 Jul 16 20:50 /scratch/nam340/927/ci.F14 +-rw-r--r--. 1 nam340 nam340 160640 Jul 16 20:50 /scratch/nam340/927/ci.F15 +-rw-r--r--. 1 nam340 nam340 240216 Jul 16 20:50 /scratch/nam340/927/ci.F16 +-rw-r--r--. 1 nam340 nam340 5207299 Jul 16 20:47 /scratch/nam340/927/ci.inp +-rw-r--r--. 1 nam340 nam340 4889650 Jul 16 20:50 /scratch/nam340/927/ci.out +Wed Jul 16 08:50:34 PM EDT 2025 +0.073u 0.055s 3:20.56 0.0% 0+0k 0+10200io 0pf+0w