diff --git a/GAMESS/GAMESS-US2018/Pyridine_CU2_ion_pos1_ROHF_6-31G_1_step_print_guess_overlap.out b/GAMESS/GAMESS-US2018/Pyridine_CU2_ion_pos1_ROHF_6-31G_1_step_print_guess_overlap.out new file mode 100644 index 0000000..c75db6c --- /dev/null +++ b/GAMESS/GAMESS-US2018/Pyridine_CU2_ion_pos1_ROHF_6-31G_1_step_print_guess_overlap.out @@ -0,0 +1,23129 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host pl365-pro +under operating system Linux at mercredi 3 février 2021, 11:07:34 (UTC+0100) +Available scratch disk space (Kbyte units) at beginning of the job is +Sys. de fichiers blocs de 1K Utilisé Disponible Uti% Monté sur +/dev/mapper/VGsys-home 388834444 324852276 44160808 89% /home +GAMESS temporary binary files will be written to /home/rbenda/scr/rbenda +GAMESS supplementary output files will be written to /home/rbenda/scr/rbenda +Copying input file Pyridine_CU2_ion_pos1_ROHF_6-31G_1_step_print_guess_overlap.inp to your run's scratch directory... +cp Pyridine_CU2_ion_pos1_ROHF_6-31G_1_step_print_guess_overlap.inp /home/rbenda/scr/rbenda/Pyridine_CU2_ion_pos1_ROHF_6-31G_1_step_print_guess_overlap.F05 +unset echo +/home/rbenda/Desktop/gamess/ddikick.x /home/rbenda/Desktop/gamess/gamess.01.x Pyridine_CU2_ion_pos1_ROHF_6-31G_1_step_print_guess_overlap -ddi 1 1 pl365-pro -scr /home/rbenda/scr/rbenda + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /home/rbenda/Desktop/gamess/gamess.01.x Pyridine_CU2_ion_pos1_ROHF_6-31G_1_step_print_guess_overlap + + ****************************************************** + * GAMESS VERSION = 30 SEP 2018 (R3) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT LINUX VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, + DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG, + KURT GLAESEMANN, ANASTASIA GUNINA, + DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, + TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, + MIKE PAK, BUU PHAM, + SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, JUN SHEN, J. EMILIANO DEUSTUA, PIOTR PIECUCH + UNIVERSITY OF MINNESOTA: + YINAN SHU + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, JUNJI SEINO, + YUYA NAKAJIMA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV + + EXECUTION OF GAMESS BEGUN Wed Feb 3 11:07:34 2021 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $contrl scftyp=rohf icharg=2 mult=2 runtyp=energy maxit=1 nprint=3 $end + INPUT CARD> $system timlim=10 $end + INPUT CARD> $guess guess=huckel prtmo=.t. $end + INPUT CARD> $basis gbasis=n31 ngauss=6 ndfunc=0 npfunc=0 $end + INPUT CARD> $data + INPUT CARD>Pyridine--CU2+ ROHF/6-31G Opt. (from g09 Opt at ROHF/6-31G(d), no PCM) + INPUT CARD>C1 + INPUT CARD>C 6.0 -0.79417 1.15549 -0.73004 + INPUT CARD>N 7.0 -0.77147 -0.00005 -1.40326 + INPUT CARD>C 6.0 -0.75549 1.20942 0.68028 + INPUT CARD>C 6.0 -0.77590 -0.00092 1.40164 + INPUT CARD>C 6.0 -0.75376 -1.21083 0.67954 + INPUT CARD>C 6.0 -0.79232 -1.15605 -0.73072 + INPUT CARD>H 1.0 -0.81077 -2.05573 -1.32099 + INPUT CARD>H 1.0 -0.76947 -2.16071 1.18522 + INPUT CARD>H 1.0 -0.78710 -0.00126 2.47840 + INPUT CARD>H 1.0 -0.77279 2.15896 1.18655 + INPUT CARD>H 1.0 -0.81424 2.05551 -1.31973 + INPUT CARD>Cu 29.0 1.12360 0.00072 -0.00658 + INPUT CARD> $end + 1000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=N31 IGAUSS= 6 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + Pyridine--CU2+ ROHF/6-31G Opt. (from g09 Opt at ROHF/6-31G(d), no PCM) + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 -1.5007636877 2.1835594816 -1.3795755601 + N 7.0 -1.4578669077 -0.0000944863 -2.6517768895 + C 6.0 -1.4276690865 2.2854724041 1.2855427949 + C 6.0 -1.4662383939 -0.0017385479 2.6487155334 + C 6.0 -1.4243998605 -2.2881369177 1.2841443977 + C 6.0 -1.4972676946 -2.1846177281 -1.3808605737 + H 1.0 -1.5321331391 -3.8847664047 -2.4963091325 + H 1.0 -1.4540874558 -4.0831498389 2.2397410352 + H 1.0 -1.4874033249 -0.0023810547 4.6834968880 + H 1.0 -1.4603613461 4.0798428185 2.2422543707 + H 1.0 -1.5386904882 3.8843506650 -2.4939280778 + CU 29.0 2.1232961198 0.0013606027 -0.0124343970 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 N 3 C 4 C 5 C + + 1 C 0.0000000 1.3375400 * 1.4118807 * 2.4252170 * 2.7546359 * + 2 N 1.3375400 * 0.0000000 2.4091932 * 2.8049036 * 2.4092235 * + 3 C 1.4118807 * 2.4091932 * 0.0000000 1.4091486 * 2.4202507 * + 4 C 2.4252170 * 2.8049036 * 1.4091486 * 0.0000000 1.4091844 * + 5 C 2.7546359 * 2.4092235 * 2.4202507 * 1.4091844 * 0.0000000 + 6 C 2.3115408 * 1.3375652 * 2.7545827 * 2.4251916 * 1.4118502 * + 7 H 3.2651847 2.0577009 * 3.8300577 3.4111837 2.1723781 * + 8 H 3.8296231 3.3717480 3.4077758 2.1706155 * 1.0762114 * + 9 H 3.4106023 3.8816917 2.1679439 * 1.0768183 * 2.1679641 * + 10 H 2.1634986 * 3.3717120 1.0762132 * 2.1705656 * 3.4077714 + 11 H 1.0761845 * 2.0577010 * 2.1724088 * 3.4111917 3.8301064 + 12 CU 2.3526007 * 2.3541465 * 2.3374584 * 2.3645690 * 2.3373264 * + + 6 C 7 H 8 H 9 H 10 H + + 1 C 2.3115408 * 3.2651847 3.8296231 3.4106023 2.1634986 * + 2 N 1.3375652 * 2.0577009 * 3.3717480 3.8816917 3.3717120 + 3 C 2.7545827 * 3.8300577 3.4077758 2.1679439 * 1.0762132 * + 4 C 2.4251916 * 3.4111837 2.1706155 * 1.0768183 * 2.1705656 * + 5 C 1.4118502 * 2.1723781 * 1.0762114 * 2.1679641 * 3.4077714 + 6 C 0.0000000 1.0761892 * 2.1634902 * 3.4105745 3.8295688 + 7 H 1.0761892 * 0.0000000 2.5087477 * 4.3193485 4.9043665 + 8 H 2.1634902 * 2.5087477 * 0.0000000 2.5171114 * 4.3196715 + 9 H 3.4105745 4.3193485 2.5171114 * 0.0000000 2.5170681 * + 10 H 3.8295688 4.9043665 4.3196715 2.5170681 * 0.0000000 + 11 H 3.2652000 4.1112417 4.9044154 4.3193554 2.5087566 * + 12 CU 2.3522851 * 3.1142331 3.1106078 3.1346298 3.1109250 + + 11 H 12 CU + + 1 C 1.0761845 * 2.3526007 * + 2 N 2.0577010 * 2.3541465 * + 3 C 2.1724088 * 2.3374584 * + 4 C 3.4111917 2.3645690 * + 5 C 3.8301064 2.3373264 * + 6 C 3.2652000 2.3522851 * + 7 H 4.1112417 3.1142331 + 8 H 4.9044154 3.1106078 + 9 H 4.3193554 3.1346298 + 10 H 2.5087566 * 3.1109250 + 11 H 0.0000000 3.1147630 + 12 CU 3.1147630 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 + + 1 S 1 3047.5248800 0.001834737132 + 1 S 2 457.3695180 0.014037322813 + 1 S 3 103.9486850 0.068842622264 + 1 S 4 29.2101553 0.232184443216 + 1 S 5 9.2866630 0.467941348435 + 1 S 6 3.1639270 0.362311985337 + + 2 L 7 7.8682723 -0.119332419775 0.068999066591 + 2 L 8 1.8812885 -0.160854151696 0.316423960957 + 2 L 9 0.5442493 1.143456437840 0.744308290898 + + 3 L 10 0.1687145 1.000000000000 1.000000000000 + + N + + 4 S 11 4173.5114600 0.001834772160 + 4 S 12 627.4579110 0.013994627002 + 4 S 13 142.9020930 0.068586551812 + 4 S 14 40.2343293 0.232240873040 + 4 S 15 12.8202129 0.469069948082 + 4 S 16 4.3904370 0.360455199063 + + 5 L 17 11.6263619 -0.114961181702 0.067579743878 + 5 L 18 2.7162798 -0.169117478561 0.323907295893 + 5 L 19 0.7722184 1.145851947027 0.740895139755 + + 6 L 20 0.2120315 1.000000000000 1.000000000000 + + C + + 7 S 21 3047.5248800 0.001834737132 + 7 S 22 457.3695180 0.014037322813 + 7 S 23 103.9486850 0.068842622264 + 7 S 24 29.2101553 0.232184443216 + 7 S 25 9.2866630 0.467941348435 + 7 S 26 3.1639270 0.362311985337 + + 8 L 27 7.8682723 -0.119332419775 0.068999066591 + 8 L 28 1.8812885 -0.160854151696 0.316423960957 + 8 L 29 0.5442493 1.143456437840 0.744308290898 + + 9 L 30 0.1687145 1.000000000000 1.000000000000 + + C + + 10 S 31 3047.5248800 0.001834737132 + 10 S 32 457.3695180 0.014037322813 + 10 S 33 103.9486850 0.068842622264 + 10 S 34 29.2101553 0.232184443216 + 10 S 35 9.2866630 0.467941348435 + 10 S 36 3.1639270 0.362311985337 + + 11 L 37 7.8682723 -0.119332419775 0.068999066591 + 11 L 38 1.8812885 -0.160854151696 0.316423960957 + 11 L 39 0.5442493 1.143456437840 0.744308290898 + + 12 L 40 0.1687145 1.000000000000 1.000000000000 + + C + + 13 S 41 3047.5248800 0.001834737132 + 13 S 42 457.3695180 0.014037322813 + 13 S 43 103.9486850 0.068842622264 + 13 S 44 29.2101553 0.232184443216 + 13 S 45 9.2866630 0.467941348435 + 13 S 46 3.1639270 0.362311985337 + + 14 L 47 7.8682723 -0.119332419775 0.068999066591 + 14 L 48 1.8812885 -0.160854151696 0.316423960957 + 14 L 49 0.5442493 1.143456437840 0.744308290898 + + 15 L 50 0.1687145 1.000000000000 1.000000000000 + + C + + 16 S 51 3047.5248800 0.001834737132 + 16 S 52 457.3695180 0.014037322813 + 16 S 53 103.9486850 0.068842622264 + 16 S 54 29.2101553 0.232184443216 + 16 S 55 9.2866630 0.467941348435 + 16 S 56 3.1639270 0.362311985337 + + 17 L 57 7.8682723 -0.119332419775 0.068999066591 + 17 L 58 1.8812885 -0.160854151696 0.316423960957 + 17 L 59 0.5442493 1.143456437840 0.744308290898 + + 18 L 60 0.1687145 1.000000000000 1.000000000000 + + H + + 19 S 61 18.7311370 0.033494604338 + 19 S 62 2.8253944 0.234726953484 + 19 S 63 0.6401217 0.813757326146 + + 20 S 64 0.1612778 1.000000000000 + + H + + 21 S 65 18.7311370 0.033494604338 + 21 S 66 2.8253944 0.234726953484 + 21 S 67 0.6401217 0.813757326146 + + 22 S 68 0.1612778 1.000000000000 + + H + + 23 S 69 18.7311370 0.033494604338 + 23 S 70 2.8253944 0.234726953484 + 23 S 71 0.6401217 0.813757326146 + + 24 S 72 0.1612778 1.000000000000 + + H + + 25 S 73 18.7311370 0.033494604338 + 25 S 74 2.8253944 0.234726953484 + 25 S 75 0.6401217 0.813757326146 + + 26 S 76 0.1612778 1.000000000000 + + H + + 27 S 77 18.7311370 0.033494604338 + 27 S 78 2.8253944 0.234726953484 + 27 S 79 0.6401217 0.813757326146 + + 28 S 80 0.1612778 1.000000000000 + + CU + + 29 S 81 76794.3800000 0.001748161083 + 29 S 82 11530.7000000 0.013396020638 + 29 S 83 2626.5750000 0.066108853150 + 29 S 84 740.4903000 0.229826510951 + 29 S 85 237.3528000 0.478767522812 + 29 S 86 81.1581800 0.353073916823 + + 30 L 87 1610.8140000 0.002364054998 0.003963306847 + 30 L 88 383.6367000 0.031536349971 0.031102228803 + 30 L 89 124.1733000 0.126945199883 0.136134994761 + 30 L 90 46.7467800 -0.022628399979 0.349291386558 + 30 L 91 19.0656900 -0.619207999430 0.462477982202 + 30 L 92 7.8715670 -0.458539299578 0.202010192226 + + 31 L 93 64.4573200 -0.004331075387 -0.007523724515 + 31 L 94 21.8521200 0.074123076623 -0.029756868084 + 31 L 95 9.4053430 0.254210822713 0.068496535589 + 31 L 96 3.9991680 -0.287484325686 0.402714074065 + 31 L 97 1.6702970 -0.729143665148 0.490848968389 + 31 L 98 0.6596270 -0.211395118888 0.175926788670 + + 32 L 99 2.6000880 0.050275770029 -0.170291095031 + 32 L 100 0.9630940 0.265004000152 0.093101327283 + 32 L 101 0.1361610 -1.120155000642 0.981433571362 + + 33 L 102 0.0473320 1.000000000000 1.000000000000 + + 34 D 103 30.8534100 0.091999053845 + 34 D 104 8.2649850 0.398502116657 + 34 D 105 2.4953320 0.691789728916 + + 35 D 106 0.6676580 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 35 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 93 + NUMBER OF ELECTRONS = 69 + CHARGE OF MOLECULE = 2 + SPIN MULTIPLICITY = 2 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 34 + TOTAL NUMBER OF ATOMS = 12 + THE NUCLEAR REPULSION ENERGY IS 471.1584833343 + + $CONTRL OPTIONS + --------------- + SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 2 ICHARG= 2 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= -1 NOSYM = 0 MAXIT = 1 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 3 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 1000000 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= 1000000 WORDS. + TIMLIM= 10.00 MINUTES, OR 0.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 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 93 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 93 + + ..... 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END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 87.50% + + ---------------------- + 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 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91026 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 4336 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 712 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 4649 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13051 + II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC = 1086 + II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC = 5787 + II,JST,KST,LST = 10 1 1 1 NREC = 5 INTLOC = 8214 + II,JST,KST,LST = 11 1 1 1 NREC = 6 INTLOC = 1576 + II,JST,KST,LST = 12 1 1 1 NREC = 9 INTLOC = 9711 + II,JST,KST,LST = 13 1 1 1 NREC = 14 INTLOC =13744 + II,JST,KST,LST = 14 1 1 1 NREC = 16 INTLOC = 3480 + II,JST,KST,LST = 15 1 1 1 NREC = 24 INTLOC = 113 + II,JST,KST,LST = 16 1 1 1 NREC = 34 INTLOC =10020 + II,JST,KST,LST = 17 1 1 1 NREC = 37 INTLOC = 5971 + II,JST,KST,LST = 18 1 1 1 NREC = 51 INTLOC =14656 + II,JST,KST,LST = 19 1 1 1 NREC = 70 INTLOC =12704 + II,JST,KST,LST = 20 1 1 1 NREC = 75 INTLOC = 8822 + II,JST,KST,LST = 21 1 1 1 NREC = 81 INTLOC = 4401 + II,JST,KST,LST = 22 1 1 1 NREC = 86 INTLOC = 6150 + II,JST,KST,LST = 23 1 1 1 NREC = 92 INTLOC =10715 + II,JST,KST,LST = 24 1 1 1 NREC = 98 INTLOC = 2319 + II,JST,KST,LST = 25 1 1 1 NREC = 105 INTLOC = 1015 + II,JST,KST,LST = 26 1 1 1 NREC = 111 INTLOC = 950 + II,JST,KST,LST = 27 1 1 1 NREC = 118 INTLOC =10057 + II,JST,KST,LST = 28 1 1 1 NREC = 125 INTLOC = 5455 + II,JST,KST,LST = 29 1 1 1 NREC = 133 INTLOC =10819 + II,JST,KST,LST = 30 1 1 1 NREC = 139 INTLOC = 9332 + II,JST,KST,LST = 31 1 1 1 NREC = 167 INTLOC =13089 + II,JST,KST,LST = 32 1 1 1 NREC = 210 INTLOC =12546 + II,JST,KST,LST = 33 1 1 1 NREC = 265 INTLOC = 1312 + II,JST,KST,LST = 34 1 1 1 NREC = 328 INTLOC = 3698 + II,JST,KST,LST = 35 1 1 1 NREC = 423 INTLOC =12586 + SCHWARZ INEQUALITY TEST SKIPPED 40148 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8342055 + 557 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.45 TOTAL CPU TIME = 0.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 94.55% + + --------------------------- + ROHF SCF CALCULATION + --------------------------- + + NUCLEAR ENERGY = 471.1584833343 + MAXIT = 1 NPUNCH= 2 MULT= 2 + EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T + DENSITY MATRIX CONV= 1.00E-05 + ROHF CANONICALIZATION PARAMETERS + C-C O-O V-V + ALPHA -0.5000 0.5000 1.5000 + BETA 1.5000 0.5000 -0.5000 + SOSCF WILL OPTIMIZE 2064 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01 + MEMORY REQUIRED FOR UHF/ROHF ITERS= 121528 WORDS. + + ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. 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END OF ROHF CALCULATION ...... + STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.6 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 96.97% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + ----------------- + ENERGY COMPONENTS + ----------------- + + WAVEFUNCTION NORMALIZATION = 1.0000000000 + + ONE ELECTRON ENERGY = -3530.8693447447 + TWO ELECTRON ENERGY = 3059.7108614104 + NUCLEAR REPULSION ENERGY = 471.1584833343 + ------------------ + TOTAL ENERGY = 0.0000000000 + + ELECTRON-ELECTRON POTENTIAL ENERGY = 3059.7108614104 + NUCLEUS-ELECTRON POTENTIAL ENERGY = -5416.5256804043 + NUCLEUS-NUCLEUS POTENTIAL ENERGY = 471.1584833343 + ------------------ + TOTAL POTENTIAL ENERGY = -1885.6563356596 + TOTAL KINETIC ENERGY = 1885.6563356596 + VIRIAL RATIO (V/T) = 1.0000000000 + MEMORY ASSIGNEMENT + I10, I20, I21, I30, I31, I40, 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LOW.POP. + 1 C 3.027148 2.993823 + 2 N 3.151900 2.965624 + 3 C 3.111696 3.021549 + 4 C 3.078918 2.999650 + 5 C 3.111633 3.021529 + 6 C 3.027261 2.993880 + 7 H 0.278311 0.353273 + 8 H 0.305990 0.373144 + 9 H 0.307683 0.375371 + 10 H 0.305989 0.373146 + 11 H 0.278312 0.353273 + 12 CU 14.015158 14.175738 + + ATOMIC SPIN POPULATION (ALPHA MINUS BETA) + ATOM MULL.POP. LOW.POP. + 1 C 0.033806 0.040658 + 2 N 0.799875 0.781721 + 3 C 0.032699 0.032894 + 4 C 0.000693 0.001455 + 5 C 0.032693 0.032890 + 6 C 0.033796 0.040648 + 7 H 0.021440 0.020910 + 8 H 0.001430 0.002248 + 9 H 0.000595 0.001190 + 10 H 0.001430 0.002248 + 11 H 0.021445 0.020914 + 12 CU 0.020099 0.022226 + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 1.99817 1.98846 + 2 C 1 S 0.72383 0.56253 + 3 C 1 X 0.59434 0.53359 + 4 C 1 Y 0.78692 0.72864 + 5 C 1 Z 0.78616 0.72022 + 6 C 1 S 0.43131 0.37948 + 7 C 1 X 0.30520 0.37402 + 8 C 1 Y 0.21868 0.36727 + 9 C 1 Z 0.24349 0.37410 + 10 N 2 S 1.99823 1.99146 + 11 N 2 S 0.77083 0.69810 + 12 N 2 X 0.83648 0.78136 + 13 N 2 Y 0.85014 0.79486 + 14 N 2 Z 0.71477 0.67482 + 15 N 2 S 0.91320 0.48321 + 16 N 2 X 0.51399 0.52557 + 17 N 2 Y 0.28020 0.41018 + 18 N 2 Z 0.22583 0.35341 + 19 C 3 S 1.99821 1.98910 + 20 C 3 S 0.68887 0.54718 + 21 C 3 X 0.59124 0.53170 + 22 C 3 Y 0.81670 0.75540 + 23 C 3 Z 0.71779 0.66361 + 24 C 3 S 0.53578 0.38955 + 25 C 3 X 0.35570 0.41070 + 26 C 3 Y 0.38964 0.42472 + 27 C 3 Z 0.16216 0.36402 + 28 C 4 S 1.99824 1.98934 + 29 C 4 S 0.69582 0.55035 + 30 C 4 X 0.49923 0.44184 + 31 C 4 Y 0.76342 0.70658 + 32 C 4 Z 0.83010 0.76661 + 33 C 4 S 0.51730 0.38783 + 34 C 4 X 0.30457 0.36349 + 35 C 4 Y 0.13570 0.35696 + 36 C 4 Z 0.41413 0.43775 + 37 C 5 S 1.99821 1.98910 + 38 C 5 S 0.68887 0.54718 + 39 C 5 X 0.59124 0.53170 + 40 C 5 Y 0.81671 0.75540 + 41 C 5 Z 0.71777 0.66360 + 42 C 5 S 0.53578 0.38954 + 43 C 5 X 0.35561 0.41070 + 44 C 5 Y 0.38981 0.42475 + 45 C 5 Z 0.16195 0.36397 + 46 C 6 S 1.99817 1.98846 + 47 C 6 S 0.72383 0.56252 + 48 C 6 X 0.59441 0.53366 + 49 C 6 Y 0.78680 0.72853 + 50 C 6 Z 0.78629 0.72034 + 51 C 6 S 0.43137 0.37948 + 52 C 6 X 0.30520 0.37403 + 53 C 6 Y 0.21849 0.36722 + 54 C 6 Z 0.24375 0.37416 + 55 H 7 S 0.46748 0.44924 + 56 H 7 S 0.11059 0.27822 + 57 H 8 S 0.47848 0.45754 + 58 H 8 S 0.13493 0.29100 + 59 H 9 S 0.48331 0.46151 + 60 H 9 S 0.13265 0.29042 + 61 H 10 S 0.47848 0.45754 + 62 H 10 S 0.13493 0.29100 + 63 H 11 S 0.46748 0.44924 + 64 H 11 S 0.11059 0.27822 + 65 CU12 S 2.00051 1.99903 + 66 CU12 S 1.99791 1.96143 + 67 CU12 X 1.99975 1.99648 + 68 CU12 Y 1.99979 1.99664 + 69 CU12 Z 1.99979 1.99661 + 70 CU12 S 1.96679 0.78104 + 71 CU12 X 1.99590 1.98287 + 72 CU12 Y 1.99611 1.98488 + 73 CU12 Z 1.99605 1.98469 + 74 CU12 S 0.13546 0.07854 + 75 CU12 X 0.06831 0.09159 + 76 CU12 Y 0.03838 0.08254 + 77 CU12 Z 0.02944 0.06847 + 78 CU12 S -0.01425 0.08097 + 79 CU12 X -0.00986 0.07709 + 80 CU12 Y -0.00642 0.04520 + 81 CU12 Z -0.00553 0.04111 + 82 CU12 XX 0.84956 1.19258 + 83 CU12 YY 0.84256 1.18211 + 84 CU12 ZZ 0.84196 1.18216 + 85 CU12 XY 1.27202 1.24794 + 86 CU12 XZ 1.25414 1.23012 + 87 CU12 YZ 1.25401 1.22864 + 88 CU12 XX 0.47826 0.54844 + 89 CU12 YY 0.47778 0.54821 + 90 CU12 ZZ 0.47344 0.54638 + 91 CU12 XY 0.70788 0.74095 + 92 CU12 XZ 0.70351 0.73570 + 93 CU12 YZ 0.70716 0.74127 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 5.2883915 + 2 0.2640850 6.7291887 + 3 0.3370605 -0.0582243 5.3040847 + 4 -0.0764443 -0.0033925 0.3742383 5.1893083 + 5 -0.0086893 -0.0582167 -0.0703491 0.3742236 5.3040282 + 6 -0.0776980 0.2640126 -0.0087005 -0.0764225 0.3369619 + 7 0.0034153 -0.0285632 -0.0005289 0.0016357 -0.0134532 + 8 -0.0000644 0.0008994 0.0019798 -0.0087257 0.3592147 + 9 0.0017453 0.0000527 -0.0089478 0.3569827 -0.0089471 + 10 -0.0125659 0.0008994 0.3592081 -0.0087285 0.0019791 + 11 0.3499535 -0.0285598 -0.0134457 0.0016342 -0.0005288 + 12 0.0189137 0.0214938 0.0397161 0.0342199 0.0397366 + + 6 7 8 9 10 + + 6 5.2887482 + 7 0.3499574 0.2717683 + 8 -0.0125713 -0.0012557 0.2788060 + 9 0.0017460 0.0000112 -0.0009070 0.2778724 + 10 -0.0000642 0.0000014 0.0000037 -0.0009072 0.2788105 + 11 0.0034145 0.0000646 0.0000014 0.0000111 -0.0012559 + 12 0.0189346 -0.0049900 -0.0039711 -0.0027518 -0.0039734 + + 11 12 + + 11 0.2717640 + 12 -0.0049853 27.8980714 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. LOW.POP. + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 C 6.088103 6.028305 + 1 C 6.088103 -0.088103 6.028305 -0.028305 + 2 N 7.103675 6.712969 + 2 N 7.103675 -0.103675 6.712969 0.287031 + 3 C 6.256091 6.075993 + 3 C 6.256091 -0.256091 6.075993 -0.075993 + 4 C 6.158529 6.000754 + 4 C 6.158529 -0.158529 6.000754 -0.000754 + 5 C 6.255960 6.075948 + 5 C 6.255960 -0.255960 6.075948 -0.075948 + 6 C 6.088319 6.028407 + 6 C 6.088319 -0.088319 6.028407 -0.028407 + 7 H 0.578063 0.727456 + 7 H 0.578063 0.421937 0.727456 0.272544 + 8 H 0.613410 0.748537 + 8 H 0.613410 0.386590 0.748537 0.251463 + 9 H 0.615961 0.751932 + 9 H 0.615961 0.384039 0.751932 0.248068 + 10 H 0.613407 0.748539 + 10 H 0.613407 0.386593 0.748539 0.251461 + 11 H 0.578068 0.727459 + 11 H 0.578068 0.421932 0.727459 0.272541 + 12 CU 28.050414 28.373701 + 12 CU 28.050414 0.949586 28.373701 0.626299 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 1.338 1.209 1 3 1.412 1.357 1 5 2.755 0.101 + 1 11 1.076 0.790 1 12 2.353 0.101 2 4 2.805 0.096 + 2 6 1.338 1.209 2 12 2.354 0.086 3 4 1.409 1.339 + 3 6 2.755 0.101 3 10 1.076 0.837 3 12 2.337 0.114 + 4 5 1.409 1.339 4 9 1.077 0.839 4 12 2.365 0.119 + 5 6 1.412 1.357 5 8 1.076 0.837 5 12 2.337 0.114 + 6 7 1.076 0.790 6 12 2.352 0.101 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 C 3.566 3.565 0.001 + 2 N 3.276 2.636 0.640 + 3 C 3.746 3.745 0.001 + 4 C 3.706 3.706 0.000 + 5 C 3.746 3.745 0.001 + 6 C 3.566 3.565 0.001 + 7 H 0.820 0.820 0.000 + 8 H 0.856 0.856 0.000 + 9 H 0.857 0.857 0.000 + 10 H 0.856 0.856 0.000 + 11 H 0.820 0.820 0.000 + 12 CU 0.648 0.648 0.000 + + ----------------------------------------- + ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) + ----------------------------------------- + + ---------------------- + SPIN DENSITY INTEGRALS ATOM 1 + ---------------------- + + 1 2 3 4 5 + + 1 C 1 S 57.593242 + 2 C 1 S -0.510902 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0.19000 -0.00018 + 11 H 1.0 0.0000000 0.19140 0.00080 + 12 CU 29.0 0.0000000 7823.67719 -0.00240 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.125918 0.000089 -0.029668 2.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -0.386084 0.000296 -0.152444 0.415091 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.7 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 97.14% + 580000 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Wed Feb 3 11:07:35 2021 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 0.610 + 0.77 = 0.688 + ---------------------------------------- +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL + ddikick.x: exited gracefully. +unset echo +----- accounting info ----- +Files used on the master node pl365-pro were: +-rw-r--r-- 1 rbenda matherials 142521 févr. 3 11:07 /home/rbenda/scr/rbenda/Pyridine_CU2_ion_pos1_ROHF_6-31G_1_step_print_guess_overlap.dat +-rw-r--r-- 1 rbenda matherials 659 févr. 3 11:07 /home/rbenda/scr/rbenda/Pyridine_CU2_ion_pos1_ROHF_6-31G_1_step_print_guess_overlap.F05 +-rw-r--r-- 1 rbenda matherials 100268912 févr. 3 11:07 /home/rbenda/scr/rbenda/Pyridine_CU2_ion_pos1_ROHF_6-31G_1_step_print_guess_overlap.F08 +-rw-r--r-- 1 rbenda matherials 2650320 févr. 3 11:07 /home/rbenda/scr/rbenda/Pyridine_CU2_ion_pos1_ROHF_6-31G_1_step_print_guess_overlap.F10 +ls: No match. +ls: No match. +ls: No match. +mercredi 3 février 2021, 11:07:38 (UTC+0100) +0.0u 0.0s 0:03.91 3.8% 0+0k 304+16io 7pf+0w diff --git a/regressionfiles.txt b/regressionfiles.txt index ed5af77..c6f4f4a 100644 --- a/regressionfiles.txt +++ b/regressionfiles.txt @@ -151,6 +151,7 @@ GAMESS/GAMESS-US2014/water_cis_saps.out GAMESS/GAMESS-US2014/water_mp2.out GAMESS/GAMESS-US2018/exam45.log GAMESS/GAMESS-US2018/exam46.log +GAMESS/GAMESS-US2018/Pyridine_CU2_ion_pos1_ROHF_6-31G_1_step_print_guess_overlap.out GAMESS/PCGAMESS/aomixgamess.log GAMESS/PCGAMESS/C_bigbasis.out GAMESS/PCGAMESS/CN_ir.out