Gaussian 09 GINC-KIMIK2025 CBGUSER 000069415 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 118.13589999999999 0 1 AuxInfo=1/0/N:7,5,3,4,6,8,2,1/CRV:6.2,7.2,8.1/rA:19S1N2CCCCCC2HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24864.inp" -scrdir="/scratch/" chk=000069415.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 6 8 4 5 9 10 6 11 12 7 13 14 15 16 17 18 19 1.5929 1.4638 1.1748 1.5316 1.5289 1.0968 1.0964 1.5246 1.0972 1.0966 1.5204 1.0962 1.0963 1.0982 1.0983 1.0945 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 6 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 2 2 2 4 4 15 5 5 5 17 17 18 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 4 15 16 15 16 16 17 18 19 18 19 19 114.911 111.2471 109.5844 110.0495 109.5179 109.1906 107.1598 112.4941 109.2974 109.5282 109.4732 108.8015 107.0989 111.4918 109.8661 109.8627 109.204 109.0816 107.2329 109.8665 110.6841 110.5635 109.3954 108.5402 107.7347 110.2555 110.9866 111.0168 108.0902 108.0785 108.3073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 1 1 8 8 2 2 16 16 -1 -2 180.9438 estimate D2E/DX2|estimate D2E/DX2 179.4739 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 8 8 8 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 15 16 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 177.7829 -61.2965 58.0042 177.619 -60.5586 56.4886 56.3664 178.1888 -64.764 -61.2272 60.5953 177.6424 178.7525 -60.0392 57.7008 -59.956 61.2524 178.9923 57.0971 178.3055 -63.9546 61.4262 -60.2673 -177.5697 -60.2963 178.0102 60.7077 -177.0286 61.2779 -56.0246 179.906 60.1666 -60.3498 58.3128 -61.4266 178.0571 -58.5877 -178.3271 61.1565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 100 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 13403 LenC2= 2572 LenP2D= 8975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.24D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00160 0.00346 0.00385 0.00436 0.00496 0.03252 0.03531 0.03558 0.03582 0.04601 0.04730 0.04838 0.04872 0.05417 0.05563 0.05687 0.08277 0.08381 0.08517 0.09888 0.11755 0.12185 0.12235 0.12451 0.13924 0.16000 0.16006 0.16116 0.21355 0.21902 0.21940 0.22810 0.28929 0.29542 0.29684 0.30740 0.32663 0.33676 0.33898 0.34019 0.34065 0.34081 0.34101 0.34149 0.34255 0.34274 0.34490 0.36060 0.57435 1.59216 RFO step: Lambda=-1.99451732D-04 EMin= 1.71333748D-04 1 2 3 4 0.00665522 0.00598796 0.00177270 0.00086058 0.56818845 0.54935975 0.02941565 0.54840522 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3.09534 2.70061 2.27809 2.91655 2.92313 2.09747 2.09385 2.93306 2.09216 2.09484 2.91773 2.09604 2.09540 2.09648 2.09506 2.08887 2.09044 2.09003 3.13783 1.96593 1.91079 1.91141 1.90762 1.90559 1.85945 1.98325 1.91992 1.91801 1.90255 1.86738 1.86865 1.96702 1.90821 1.90477 1.91172 1.91145 1.85743 1.97153 1.89910 1.89918 1.90751 1.91363 1.87012 1.94376 1.93798 1.93741 1.88151 1.88123 1.87927 3.14050 3.16275 2.94534 -1.21625 0.81589 3.12671 -1.01806 1.03509 1.00043 3.13885 -1.09119 -1.03235 1.10607 -3.12397 3.13404 -1.01873 1.00641 -1.02107 1.10934 3.13449 1.00662 3.13703 -1.12101 1.09138 -1.02547 -3.07050 -1.05659 3.10975 1.06471 -3.07170 1.09464 -0.95039 3.13990 1.04291 -1.04702 1.01147 -1.08552 3.10773 -1.01943 -3.11642 1.07683 -0.00051 0.00108 -0.00240 0.00002 -0.00020 0.00010 0.00007 -0.00049 0.00006 0.00001 -0.00009 0.00009 0.00008 -0.00006 -0.00010 -0.00004 0.00005 0.00003 0.00089 0.00015 -0.00004 -0.00007 -0.00003 0.00000 -0.00002 0.00005 -0.00001 -0.00002 -0.00001 0.00002 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00005 -0.00034 -0.00004 -0.00006 0.00025 0.00027 -0.00007 0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00027 -0.00035 0.00000 0.00006 -0.00007 0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00005 0.00008 0.00010 0.00003 0.00000 0.00004 -0.00003 0.00004 0.00007 0.00000 0.00000 0.00004 -0.00004 0.00002 0.00012 -0.00009 0.00000 0.00010 -0.00011 0.00004 0.00014 -0.00007 0.00000 -0.00002 0.00003 -0.00003 -0.00005 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00028 -0.00027 -0.00028 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00110 -0.00301 -0.00389 -0.00004 0.00038 0.00039 0.00039 0.00156 0.00027 0.00051 0.00009 0.00041 0.00044 -0.00020 -0.00038 0.00013 0.00037 0.00027 0.15509 -0.00064 0.00026 0.00172 0.00000 -0.00079 -0.00054 0.00166 0.00065 0.00015 -0.00010 -0.00200 -0.00055 -0.00007 -0.00021 -0.00002 0.00057 0.00030 -0.00061 0.00352 -0.00237 -0.00226 0.00094 0.00055 -0.00062 -0.00003 -0.00004 -0.00016 0.00020 0.00026 -0.00023 -0.01973 0.06384 -0.03001 -0.02816 -0.03145 -0.00433 -0.00280 -0.00299 -0.00408 -0.00255 -0.00274 -0.00456 -0.00303 -0.00322 -0.00297 -0.00244 -0.00330 -0.00307 -0.00254 -0.00340 -0.00416 -0.00363 -0.00449 0.00306 0.00306 0.00294 0.00114 0.00114 0.00102 0.00289 0.00289 0.00277 -0.00200 -0.00221 -0.00180 -0.00209 -0.00231 -0.00189 -0.00186 -0.00207 -0.00165 0.00021 -0.00035 -0.00039 0.00000 0.00005 0.00005 0.00005 0.00019 0.00003 0.00006 0.00001 0.00005 0.00005 -0.00002 -0.00004 0.00002 0.00004 0.00003 0.00376 -0.00007 0.00003 0.00020 0.00000 -0.00009 -0.00006 0.00020 0.00008 0.00002 -0.00001 -0.00024 -0.00007 -0.00001 -0.00002 0.00000 0.00007 0.00004 -0.00007 0.00040 -0.00026 -0.00025 0.00009 0.00005 -0.00005 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00232 0.00752 0.07050 0.07069 0.07035 -0.00051 -0.00033 -0.00035 -0.00048 -0.00030 -0.00032 -0.00053 -0.00035 -0.00038 -0.00035 -0.00028 -0.00039 -0.00036 -0.00030 -0.00040 -0.00049 -0.00043 -0.00053 0.00036 0.00037 0.00034 0.00014 0.00014 0.00012 0.00034 0.00035 0.00032 -0.00024 -0.00026 -0.00021 -0.00025 -0.00027 -0.00022 -0.00022 -0.00024 -0.00019 3.09555 2.70026 2.27770 2.91655 2.92317 2.09751 2.09390 2.93325 2.09219 2.09490 2.91774 2.09609 2.09545 2.09646 2.09502 2.08888 2.09048 2.09007 3.14159 1.96585 1.91082 1.91161 1.90762 1.90550 1.85939 1.98344 1.92000 1.91803 1.90254 1.86715 1.86858 1.96701 1.90819 1.90477 1.91178 1.91149 1.85736 1.97194 1.89883 1.89893 1.90760 1.91367 1.87007 1.94376 1.93797 1.93739 1.88153 1.88126 1.87925 3.13818 3.17027 3.01583 -1.14556 0.88624 3.12620 -1.01839 1.03474 0.99995 3.13855 -1.09151 -1.03288 1.10572 -3.12435 3.13370 -1.01901 1.00603 -1.02143 1.10905 3.13409 1.00613 3.13661 -1.12154 1.09174 -1.02510 -3.07016 -1.05646 3.10989 1.06483 -3.07136 1.09499 -0.95007 3.13967 1.04265 -1.04723 1.01122 -1.08580 3.10751 -1.01965 -3.11667 1.07664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002399 0.000315 0.003722 0.000690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.682005e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 6 8 4 5 9 10 6 11 12 7 13 14 15 16 17 18 19 1.638 1.4291 1.2055 1.5434 1.5469 1.1099 1.108 1.5521 1.1071 1.1085 1.544 1.1092 1.1088 1.1094 1.1087 1.1054 1.1062 1.106 -DE/DX = -0.0005|-DE/DX = 0.0011|-DE/DX = -0.0024|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 6 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 2 2 2 4 4 15 5 5 5 17 17 18 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 4 15 16 15 16 16 17 18 19 18 19 19 179.7843 112.6394 109.4802 109.5157 109.2984 109.1823 106.5388 113.6317 110.0035 109.894 109.0082 106.9932 107.0655 112.702 109.3324 109.1355 109.5333 109.5181 106.4231 112.9606 108.8104 108.815 109.2923 109.6427 107.1499 111.3691 111.038 111.0053 107.8025 107.7868 107.6744 -DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 1 8 2 16 -1 179.9375 -DE/DX|=|0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 8 8 8 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 15 16 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 168.7553 -69.6859 46.7473 179.1471 -58.3307 59.3061 57.3204 179.8427 -62.5206 -59.1493 63.373 -178.9903 179.5675 -58.3688 57.6633 -58.503 63.5607 179.5928 57.675 179.7387 -64.2292 62.5312 -58.7552 -175.9269 -60.5382 178.1754 61.0036 -175.9954 62.7182 -54.4536 179.9032 59.7544 -59.9899 57.9529 -62.1959 178.0598 -58.409 -178.5578 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:7,5,3,4,6,8,2,1/CRV:6.2,7.2,8.1/rA:19S1N2CCCCCC2HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.767542 0.000000 5.610072 2.972495 0.000000 5.052195 2.446181 1.531575 0.000000 7.093395 4.385661 1.528943 2.525987 0.000000 3.645682 1.463779 2.541026 1.524592 3.892192 0.000000 7.908563 5.326082 2.520423 3.879644 1.520382 5.061194 0.000000 1.592886 1.174767 4.069782 3.518298 5.527024 2.229653 6.404237 0.000000 5.646310 3.307554 1.096835 2.162163 2.159002 2.757257 2.760427 4.234969 0.000000 5.231737 2.651112 1.096385 2.167751 2.154477 2.802160 2.732524 3.715737 1.764852 0.000000 5.325119 2.693606 2.158753 1.097190 2.765181 2.154876 4.166207 3.784890 3.065161 2.497782 0.000000 5.788888 3.386719 2.161259 1.096586 2.736035 2.145815 4.161348 4.347575 2.521728 3.070361 1.764606 0.000000 7.626832 4.971921 2.162980 2.768572 1.096218 4.174824 2.147022 6.083886 2.499978 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0.02972 -0.00038 0.01176 -0.00100 0.01747 -0.07093 0.08436 0.08624 0.05317 -0.06201 -0.01622 -0.00747 0.00583 0.06069 -0.04635 -0.05028 0.03572 0.06561 0.03623 -0.00527 0.00638 0.00427 0.00745 0.01381 0.00677 0.00333 0.00634 -0.02533 0.05286 -0.03856 -0.08405 -0.03001 -0.00627 -0.00377 -0.06487 -0.03097 -0.03656 -0.10838 0.11477 0.05542 0.08452 -0.19964 -0.12732 -0.13862 0.07406 -0.05362 -0.73060 0.48635 0.54030 0.78359 -0.20171 0.26887 -0.39113 -0.13273 0.38757 -0.22286 0.12400 -0.00073 -0.00027 0.00171 0.00132 0.00359 0.01480 -0.01051 0.01028 0.00512 -0.00110 -0.00048 0.00024 -0.00001 -0.00004 -0.00028 0.00034 0.00019 0.00019 -0.00034 0.00376 -0.00007 0.00003 -0.00005 -0.00005 -0.00358 0.00105 0.00257 0.00559 0.01505 0.01647 -0.02866 -0.00143 -0.01350 -0.04012 0.02375 0.02478 -0.01169 0.07465 -0.03925 0.04928 0.09332 -0.07158 -0.09259 0.11100 -0.03441 0.00108 0.00164 -0.00127 0.01360 -0.05064 -0.44093 -0.37216 -0.59423 0.01099 0.08454 0.03544 -0.34584 0.23064 -0.87066 1.32506 0.90796 0.54795 -0.76430 0.27614 0.66473 0.56857 0.28097 -0.73596 -0.32077 0.05955 0.27677 -0.04257 -0.09238 -0.17152 0.08536 -0.17341 -0.19771 -0.11092 -0.28288 0.90509 -0.34619 0.26832 -0.00428 -0.65829 0.54287 0.00367 -0.11428 -0.14912 0.11513 -0.19097 -0.13880 0.32088 -0.52641 -0.20594 1.02706 0.71280 0.57649 -0.27197 0.62366 1.20222 -0.86367 -0.87588 -1.47244 0.52075 -0.07946 0.00675 0.06579 -0.27874 0.16281 -0.05147 0.00311 0.00418 -0.00384 0.00454 -0.00193 -0.05653 0.06372 -0.11300 -0.08249 -0.01639 0.00219 0.00106 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74106 1.22734 0.97760 1.00891 1.08919 0.82115 1.79131 1.80205 1.80287 0.21318 0.21060 0.21043 0.59611 0.74066 0.75211 0.29883 0.76717 0.78108 1.15952 0.83052 0.88236 0.60302 1.03022 0.97606 1.01061 -0.01921 0.13927 0.24136 1.17426 0.81426 0.72704 0.59275 0.87232 0.88868 0.91545 0.05064 0.13016 0.17833 1.17426 0.81418 0.72745 0.60309 0.85944 0.89760 0.92216 0.04135 0.14885 0.19789 1.17426 0.81427 0.72611 0.58994 0.86778 0.88956 0.91836 0.07266 0.11705 0.18906 1.17431 0.81418 0.73741 0.65337 0.90890 0.82670 0.91153 0.10225 0.12649 0.19575 1.17422 0.81433 0.72650 0.67064 0.91061 0.89142 0.92137 0.20103 0.16386 0.22478 1.17457 0.81378 0.82009 0.51696 1.00248 0.78300 0.79196 0.08491 0.20404 0.22800 0.51880 0.29479 0.51651 0.26237 0.51662 0.26676 0.51731 0.28415 0.51958 0.28480 0.51906 0.27943 0.51652 0.24782 0.51767 0.23762 0.51612 0.26539 0.51552 0.27342 0.51519 0.27053 2.0116 -1.7225 0.6940 2.7377 -65.4014 -56.3010 -56.6688 2.1899 -0.6280 -0.5945 -5.9443 3.1561 2.7883 2.1899 -0.6280 -0.5945 88.4295 -15.3875 -5.1467 17.7069 -12.1121 -2.5693 21.1210 -4.8231 -2.6710 0.2739 -2912.3355 -280.9836 -107.8932 33.8971 6.3514 35.2013 -7.8742 17.9178 -1.9260 -523.8662 -488.8738 -65.8503 -6.5807 7.7174 12.7583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:7,5,3,4,6,8,2,1/CRV:6.2,7.2,8.1/rA:19S1N2CCCCCC2HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.843480 0.000000 5.211475 3.075354 0.000000 5.089015 2.486353 1.543372 0.000000 6.453756 4.505047 1.546852 2.571515 0.000000 4.272557 1.429104 2.590661 1.552109 3.967721 0.000000 7.032939 5.492352 2.572971 3.950433 1.543998 5.163580 0.000000 1.637983 1.205515 3.869461 3.543069 5.229403 2.634614 6.028403 0.000000 5.587934 3.412393 1.109932 2.180935 2.181635 2.817767 2.804459 4.238458 0.000000 4.365894 2.760094 1.108018 2.179969 2.178709 2.831842 2.795347 3.237129 1.777591 0.000000 5.042007 2.752119 2.185574 1.107122 2.810494 2.180395 4.247432 3.625588 3.099801 2.540371 0.000000 6.126094 3.400146 2.185231 1.108543 2.817064 2.154906 4.255744 4.536927 2.534236 3.098657 1.781831 0.000000 7.306367 5.075319 2.181515 2.802044 1.109178 4.248981 2.181608 5.955527 2.533538 3.093699 3.136564 2.591518 0.000000 6.416917 4.655626 2.178710 2.793249 1.108839 4.250611 2.181159 5.285044 3.094344 2.532231 2.575504 3.137038 1.776303 0.000000 4.744909 2.072571 2.828026 2.185781 4.260713 1.109410 5.292626 3.170733 2.600769 3.171497 3.094848 2.496410 4.439046 4.789333 0.000000 4.745566 2.072060 3.536089 2.189759 4.757002 1.108659 6.079295 3.169831 3.808474 3.852682 2.519775 2.446229 4.890690 4.915845 1.784734 0.000000 8.001337 6.484154 3.536183 4.767616 2.202170 6.100402 1.105380 7.024767 3.819054 3.812463 4.934331 4.943607 2.526229 2.528706 6.276266 6.945320 0.000000 7.350316 5.728065 2.839023 4.276971 2.198620 5.322513 1.106213 6.309420 2.617484 3.155781 4.814088 4.479631 2.548940 3.107914 5.217985 6.282259 1.786973 0.000000 6.467630 5.362316 2.840274 4.273067 2.198042 5.327308 1.105997 5.682600 3.170718 2.609940 4.467646 4.818309 3.107784 2.544685 5.524849 6.304631 1.786620 1.786014 0.000000 2.6921205 0.5933608 0.5023670 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 106 106 107 107 107 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 13403 LenC2= 2581 LenP2D= 8966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 107 107 107 107 107 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -687.324851887371 -687.267998035894 0.056853851477 -687.438108382076 -0.170110346182 -687.497316326750 -0.059207944674 -687.532082644344 -0.034766317593 -687.535058430748 -0.002975786404 -687.535670782987 -0.000612352239 -687.535686960743 -0.000016177756 -687.535687746449 -0.000000785706 -687.535816676640 -0.000128930191 -687.535816683575 -0.000000006935 -687.535816620096 0.000000063480 -687.535816738587 -0.000000118491 -687.535816744494 -0.000000005907 -687.535816744683 -0.000000000189 -687.535816744678 0.000000000005 -687.535816744678 0.000000000000 -687.535816745 17 6.856487149702e+02 -2.414156645097e+03 6.430667676312e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19642909. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.91405233e-01 -6.77665705e-01 2.73055130e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.023731915 0.005342700 0.003922414 0.093561553 -0.023395815 -0.013134144 0.001651975 -0.007847653 -0.004243588 0.000038712 0.003993361 0.002323914 -0.001634103 0.003640621 0.002059099 0.036132856 -0.021795207 -0.001668061 0.006298394 0.000945751 -0.000815427 -0.109664176 0.040002531 0.006604299 -0.000543219 0.002203924 0.008063885 -0.004193178 0.005194185 -0.002856223 -0.000637323 -0.001535732 -0.006345944 0.002924888 -0.006487832 0.003645907 0.002142457 -0.007458943 0.002826024 -0.000522905 -0.003232560 -0.007357309 -0.001557408 0.003149653 0.005607186 -0.006467789 -0.003083517 -0.001557387 0.007876594 0.001376584 -0.001082752 0.000248991 0.002648241 0.006887690 -0.001924403 0.006339706 -0.002879584 0.109664176 0.021493199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.564862870372 -687.564863023113 -0.000000152741 -687.564851167479 0.000011855634 -687.564851182805 -0.000000015326 -687.564851081236 0.000000101570 -687.564851261146 -0.000000179910 -687.564851264911 -0.000000003765 -687.564851265073 -0.000000000162 -687.564851265077 -0.000000000004 -687.564851265 9 6.849570958144e+02 -2.402214371335e+03 6.375329008240e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19643052. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.067565 -14.040197 -9.994228 -9.972490 -9.914756 -9.899907 -9.897947 -9.885167 -7.669123 -5.693358 -5.682325 -5.682258 -0.885341 -0.752859 -0.714689 -0.687277 -0.642736 -0.574109 -0.527867 -0.492788 -0.439880 -0.422769 -0.406888 -0.378768 -0.375458 -0.366732 -0.347803 -0.336108 -0.322174 -0.312791 -0.296247 -0.289815 -0.286227 -0.208195 -0.207783 -0.020130 -0.018615 0.039203 0.068115 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-0.06930 -0.20478 -0.29151 -0.12578 -0.00258 0.30688 0.23205 -0.79537 0.32878 0.52197 -0.36731 0.54241 -0.11639 -0.18926 -0.19053 0.17856 0.26059 -0.08589 0.16981 -0.38532 0.72637 0.77399 -0.99516 -0.20432 0.54687 0.89628 -0.85663 -0.38384 -1.05991 -1.42814 0.64305 0.00247 -0.03046 -0.08359 -0.25098 -0.14350 0.10468 0.00207 -0.00326 -0.00232 -0.00017 0.00180 -0.05248 0.05889 0.10189 -0.09424 0.02821 0.00317 0.00000 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74107 1.22733 0.97769 1.00921 1.08800 0.82787 1.79807 1.79479 1.80240 0.21168 0.21233 0.21081 0.68544 0.64274 0.74190 0.63076 0.51613 0.78308 1.15911 0.83117 0.84414 0.48096 1.03571 1.02206 1.04620 0.12317 -0.03714 0.24788 1.17430 0.81428 0.72528 0.60932 0.87126 0.88020 0.90440 0.07175 0.11980 0.16513 1.17431 0.81424 0.72713 0.61853 0.84337 0.89802 0.91326 0.04754 0.14067 0.18615 1.17431 0.81430 0.72458 0.60831 0.86091 0.88309 0.90580 0.08348 0.11500 0.17608 1.17430 0.81432 0.73436 0.63800 0.86537 0.84120 0.93740 0.09736 0.12890 0.17916 1.17426 0.81437 0.72477 0.68617 0.90573 0.88052 0.91447 0.20563 0.16226 0.22235 1.17457 0.81432 0.79972 0.63031 0.84764 0.89306 0.79713 0.19695 0.16607 0.20754 0.51288 0.30098 0.51241 0.27521 0.51209 0.26974 0.51164 0.28314 0.51398 0.29427 0.51373 0.28805 0.50983 0.25827 0.51083 0.24772 0.51114 0.27089 0.51077 0.27968 0.51042 0.27481 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N C C C C C C H H H H H H H H H H H 0.098717 0.246738 -0.335718 -0.363209 -0.345862 -0.410359 -0.690529 -0.527315 0.186148 0.212383 0.218177 0.205220 0.191751 0.198220 0.231909 0.241448 0.217962 0.209550 0.214769 0.00000 1.20526866e+00 -1.22825883e+00 4.91013815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0635 -3.1219 1.2480 4.5485 -66.4887 -57.5125 -56.8945 5.9662 -2.6356 0.0136 -6.1901 2.7861 3.4040 5.9662 -2.6356 0.0136 68.1868 -60.4060 24.9071 15.4028 -33.7032 13.4106 14.0113 -19.2064 9.3099 -2.6868 -2364.2176 -589.1239 -166.4608 192.3067 -119.0222 161.8813 67.4820 -98.9467 74.4527 -493.2790 -412.2220 -129.2123 26.2208 -32.9764 55.0389 0 -687.5648513 6.883E-9 6.247E-4 -4.6021955,2.0713864,2.5308091,4.4357588,-1.9595091,0.0100801 C01 [X(C6H11N1S1)] 1.2052687 -1.2282588 0.4910138 @ 0.000506295 -0.000335969 -0.000104363 -0.002204270 0.002502726 -0.000999582 0.000415807 -0.000258160 -0.000315910 -0.000699936 0.000366473 0.000298388 -0.000219919 0.000413487 0.000315231 0.001632838 -0.001290269 0.000088445 0.000094831 -0.000179034 -0.000134323 0.000887815 -0.001442366 0.000942606 -0.000013137 0.000061374 0.000093917 -0.000113532 0.000049486 0.000068381 0.000077153 -0.000066757 -0.000071218 0.000015480 -0.000042506 -0.000092323 0.000036234 -0.000122090 -0.000091524 0.000015673 -0.000066409 -0.000077319 -0.000178705 0.000127180 -0.000065801 -0.000147345 0.000174881 0.000006947 -0.000028447 0.000034322 0.000041476 -0.000035117 0.000036660 0.000058865 -0.000041718 0.000036972 0.000038106 118.13589999999999 AuxInfo=1/0/N:7,5,3,4,6,8,2,1/CRV:6.2,7.2,8.1/rA:19S1N2CCCCCC2HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000069415 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.13589999999999 0 1 AuxInfo=1/0/N:7,5,3,4,6,8,2,1/CRV:6.2,7.2,8.1/rA:19S1N2CCCCCC2HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5691.inp" -scrdir="/scratch/" chk=000069415-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002495 0.000625 0.177415 0.036934 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.154514e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 392.1595374409 110 248 110 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:7,5,3,4,6,8,2,1/CRV:6.2,7.2,8.1/rA:19S1N2CCCCCC2HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.843480 0.000000 5.211475 3.075353 0.000000 5.089015 2.486353 1.543372 0.000000 6.453756 4.505047 1.546852 2.571515 0.000000 4.272557 1.429104 2.590661 1.552109 3.967722 0.000000 7.032938 5.492351 2.572971 3.950433 1.543997 5.163580 0.000000 1.637983 1.205514 3.869461 3.543069 5.229404 2.634614 6.028403 0.000000 5.587934 3.412393 1.109933 2.180936 2.181636 2.817767 2.804459 4.238458 0.000000 4.365894 2.760094 1.108019 2.179969 2.178709 2.831842 2.795346 3.237129 1.777591 0.000000 5.042007 2.752119 2.185574 1.107122 2.810495 2.180395 4.247432 3.625588 3.099801 2.540372 0.000000 6.126093 3.400146 2.185231 1.108543 2.817065 2.154905 4.255745 4.536927 2.534236 3.098658 1.781831 0.000000 7.306367 5.075319 2.181515 2.802044 1.109178 4.248981 2.181608 5.955527 2.533538 3.093699 3.136565 2.591519 0.000000 6.416917 4.655625 2.178709 2.793249 1.108838 4.250611 2.181159 5.285043 3.094344 2.532230 2.575504 3.137039 1.776303 0.000000 4.744909 2.072571 2.828026 2.185781 4.260714 1.109410 5.292626 3.170733 2.600769 3.171498 3.094848 2.496409 4.439046 4.789333 0.000000 4.745566 2.072061 3.536089 2.189759 4.757003 1.108659 6.079294 3.169832 3.808474 3.852683 2.519775 2.446229 4.890690 4.915845 1.784734 0.000000 8.001336 6.484153 3.536183 4.767616 2.202170 6.100402 1.105380 7.024767 3.819054 3.812463 4.934331 4.943607 2.526229 2.528706 6.276266 6.945320 0.000000 7.350316 5.728064 2.839022 4.276970 2.198620 5.322512 1.106213 6.309419 2.617483 3.155780 4.814088 4.479631 2.548939 3.107914 5.217985 6.282258 1.786973 0.000000 6.467630 5.362316 2.840274 4.273067 2.198042 5.327307 1.105997 5.682600 3.170717 2.609939 4.467646 4.818309 3.107784 2.544685 5.524849 6.304630 1.786620 1.786013 0.000000 C6H11NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:7,5,3,4,6,8,2,1/CRV:6.2,7.2,8.1/rA:19S1N2CCCCCC2HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 2.6921206 0.5933609 0.5023671 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 13403 LenC2= 2581 LenP2D= 8966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 107 107 107 107 107 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -687.403486513072 -687.423950964996 -0.020464451924 -687.480620886328 -0.056669921332 -687.271147622473 0.209473263854 -687.548145616209 -0.276997993736 -687.562690422736 -0.014544806527 -687.564790017603 -0.002099594867 -687.564841238587 -0.000051220984 -687.564845915213 -0.000004676625 -687.564854877781 -0.000008962568 -687.564854839970 0.000000037811 -687.564854789709 0.000000050261 -687.564854955796 -0.000000166087 -687.564854957535 -0.000000001739 -687.564854957622 -0.000000000087 -687.564854957628 -0.000000000005 -687.564854958 16 6.849570446588e+02 -2.402214396199e+03 6.375329591421e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19643236. IVT= 56392 IEndB= 56392 NGot= 402653184 MDV= 383958228 LenX= 383958228 LenY= 383945687 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19635968. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.37D-15 1.67D-09 XBig12= 1.79D+02 8.16D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.37D-15 1.67D-09 XBig12= 1.27D+02 2.28D+00. 57 vectors produced by pass 2 Test12= 4.37D-15 1.67D-09 XBig12= 7.03D-01 2.00D-01. 57 vectors produced by pass 3 Test12= 4.37D-15 1.67D-09 XBig12= 1.29D-03 8.16D-03. 27 vectors produced by pass 4 Test12= 4.37D-15 1.67D-09 XBig12= 1.76D-07 7.24D-05. 4 vectors produced by pass 5 Test12= 4.37D-15 1.67D-09 XBig12= 1.16D-11 5.63D-07. 1 vectors produced by pass 6 Test12= 4.37D-15 1.67D-09 XBig12= 1.34D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 260 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.060 -25.835 90.245 -2.716 2.197 58.870 195.129 -91.471 177.241 -11.287 10.989 93.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT346.300S Sat Jun 3 12:32:55 2017 -88.06756 -14.04020 -9.99423 -9.97249 -9.91476 -9.89991 -9.89795 -9.88517 -7.66912 -5.69336 -5.68232 -5.68226 -0.88534 -0.75286 -0.71469 -0.68728 -0.64273 -0.57411 -0.52787 -0.49279 -0.43988 -0.42277 -0.40689 -0.37877 -0.37545 -0.36673 -0.34780 -0.33611 -0.32217 -0.31279 -0.29625 -0.28981 -0.28623 -0.20819 -0.20778 -0.02014 -0.01862 0.03920 0.06811 0.08427 0.09239 0.11542 0.12817 0.13317 0.13862 0.14269 0.14633 0.17153 0.17609 0.17908 0.19463 0.19981 0.22380 0.22790 0.22954 0.24517 0.25744 0.26636 0.27757 0.28549 0.31569 0.32550 0.33751 0.35465 0.36494 0.38054 0.41104 0.41264 0.43291 0.44734 0.47712 0.49703 0.54979 0.57891 0.59337 0.59480 0.70422 0.73910 0.76143 0.83102 0.83777 0.86743 0.89099 0.94670 0.97181 0.99984 1.01494 1.05675 1.07450 1.08104 1.09933 1.12860 1.16558 1.17725 1.23557 1.25574 1.36760 1.41763 5.11919 5.11967 5.19114 7.33864 22.38930 22.46503 22.54970 22.60306 22.63983 22.66028 31.47047 191.56510 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N C C C C C C H H H H H H H H H H H 0.098710 0.246769 -0.335808 -0.363044 -0.345890 -0.410469 -0.690481 -0.527321 0.186171 0.212389 0.218141 0.205184 0.191766 0.198232 0.231939 0.241469 0.217948 0.209539 0.214758 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S N C C C C C C 0.098710 0.246769 0.062751 0.060281 0.044108 0.062939 -0.048237 -0.527321 0.00000 -1.43334616e+00 1.06674529e+00 9.81386536e-02 1.13060498e+02 -2.58353460e+01 9.02445404e+01 -2.71553251e+00 2.19668911e+00 5.88704105e+01 -0.0029 -0.0021 -0.0015 3.2330 5.1646 9.1038 22.0573 39.3138 76.9510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2990 38.9884 76.8826 89.8432 134.1768 188.2142 226.5879 285.9565 383.5908 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