Gaussian 09 GINC-KIMIK2034 CBGUSER 000257640 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.2009 0 1 AuxInfo=1/0/N:9,4,5,8,7,6,3,2,1/E:(2,3)/CRV:1.3,4.3,6.3,8.1/rA:20SS1NCCC3CC3C3HHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s1;s7;s8;s4;s4;s4;s5;s5;s5;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4241.inp" -scrdir="/scratch/" chk=000257640.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000257640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 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 R19 1 1 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 9 9 6 7 6 4 5 6 10 11 12 13 14 15 8 16 17 9 18 19 20 1.7755 1.8234 1.6639 1.4819 1.4796 1.3436 1.1091 1.1091 1.0992 1.1024 1.1075 1.1076 1.4893 1.1096 1.1121 1.3327 1.0938 1.0812 1.0816 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 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 5 3 3 3 10 10 11 3 3 3 13 13 14 1 1 2 1 1 1 8 8 16 7 7 9 8 8 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 7 5 6 6 10 11 12 11 12 12 13 14 15 14 15 15 2 3 3 8 16 17 16 17 17 9 18 18 19 20 20 103.6769 117.435 120.1335 122.4315 110.601 110.5933 111.4473 106.8032 108.6276 108.624 111.3068 111.1028 111.1039 107.4151 107.4164 108.3253 122.7837 114.715 122.501 103.8525 110.1065 110.7339 113.8201 112.4025 106.0068 123.3535 115.0399 121.6051 123.0899 123.8849 113.0252 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 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 7 7 6 6 6 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 1 1 16 16 17 17 7 7 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 2 3 8 16 17 10 11 12 10 11 12 13 14 15 13 14 15 1 2 1 2 9 18 9 18 9 18 19 20 19 20 0.3826 -179.7951 170.333 -67.4428 49.4653 -120.8918 120.9989 0.0585 59.0253 -59.084 179.9756 -0.1742 -119.8348 119.4889 179.9107 60.2501 -60.4262 -179.7761 0.0468 0.1367 179.9596 99.8946 -80.5428 -19.8344 159.7282 -140.3663 39.1963 179.439 -0.5453 -0.0957 179.9199 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 91 120 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 20 20 20 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= 3570 NPrTT= 16873 LenC2= 3317 LenP2D= 10716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.18D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00381 0.00619 0.00625 0.01028 0.01227 0.01824 0.02461 0.02983 0.03034 0.05579 0.06133 0.06722 0.07207 0.07340 0.07382 0.07388 0.10650 0.13521 0.14916 0.15932 0.15988 0.16007 0.16020 0.16029 0.16076 0.16158 0.16236 0.18220 0.20851 0.22092 0.24616 0.24808 0.25370 0.28762 0.32504 0.32682 0.32702 0.32849 0.32861 0.33180 0.33429 0.33805 0.33910 0.34400 0.34634 0.35241 0.35835 0.36430 0.39200 0.42753 0.56715 0.60315 0.61239 RFO step: Lambda=-4.96813240D-08. 1 2 3 0.00235380 0.00000212 0.00000000 0.00000151 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.52185 3.60191 3.23180 2.79878 2.79924 2.59377 2.08754 2.08726 2.08122 2.07877 2.08974 2.08986 2.83754 2.08240 2.09225 2.56609 2.07559 2.07021 2.07366 1.77114 2.08106 2.07093 2.13118 1.92868 1.92625 1.90125 1.87238 1.91734 1.91793 1.90309 1.93695 1.93810 1.89836 1.89795 1.88860 2.16275 1.95985 2.16059 1.95225 1.82683 1.81747 1.97450 1.94831 1.93471 2.16931 2.01384 2.09981 2.11958 2.12465 2.03894 0.01533 -3.12517 1.65057 -2.48839 -0.45605 -2.08597 2.12907 0.02194 1.04995 -1.01820 -3.12533 -0.01313 -2.10388 2.07782 3.13435 1.04359 -1.05789 3.13982 -0.00069 -0.00762 3.13506 2.00098 -1.16344 -0.05690 3.06187 -2.25350 0.86526 3.11389 -0.02055 -0.00381 -3.13825 0.00002 -0.00004 0.00006 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00004 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00003 -0.00009 0.00001 0.00002 -0.00007 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00008 -0.00001 -0.00001 0.00000 -0.00002 0.00010 -0.00004 0.00000 0.00004 -0.00002 0.00005 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00006 -0.00001 -0.00002 -0.00005 -0.00001 0.00004 -0.00006 0.00002 -0.00018 0.00011 -0.00011 0.00008 0.00019 -0.00012 -0.00002 0.00004 -0.00002 0.00003 0.00002 -0.00005 -0.00036 -0.00014 0.00227 0.00234 0.00221 -0.00092 -0.00093 -0.00095 -0.00059 -0.00060 -0.00061 0.00099 0.00096 0.00093 0.00064 0.00061 0.00059 -0.00027 -0.00004 0.00007 0.00030 0.00019 0.00023 0.00012 0.00016 0.00007 0.00010 -0.00002 0.00009 -0.00007 0.00004 -0.00012 0.00000 0.00006 -0.00001 0.00000 0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00005 -0.00004 0.00006 -0.00001 0.00002 0.00000 0.00002 0.00008 -0.00006 0.00004 0.00002 0.00009 -0.00010 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00011 0.00008 -0.00002 0.00007 0.00001 0.00004 0.00002 -0.00007 0.00005 0.00010 -0.00009 0.00001 -0.00014 0.00007 0.00005 -0.00002 -0.00003 0.00007 0.00003 -0.00010 0.00087 0.00052 0.00044 0.00055 0.00064 0.00237 0.00239 0.00242 0.00136 0.00137 0.00140 -0.00280 -0.00270 -0.00268 -0.00176 -0.00165 -0.00163 0.00071 0.00036 -0.00033 -0.00069 0.00048 0.00045 0.00030 0.00027 0.00031 0.00028 -0.00005 -0.00013 -0.00002 -0.00010 -0.00008 0.00003 -0.00003 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00013 -0.00002 0.00001 0.00000 0.00000 0.00018 -0.00010 0.00004 0.00006 0.00007 -0.00004 0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00005 0.00007 -0.00004 0.00002 -0.00001 0.00008 -0.00004 -0.00005 -0.00012 0.00021 -0.00019 0.00009 0.00004 -0.00004 0.00003 0.00002 -0.00005 0.00010 0.00005 -0.00015 0.00051 0.00038 0.00272 0.00289 0.00285 0.00145 0.00145 0.00147 0.00077 0.00077 0.00079 -0.00182 -0.00174 -0.00175 -0.00111 -0.00104 -0.00104 0.00044 0.00031 -0.00026 -0.00039 0.00067 0.00068 0.00042 0.00043 0.00038 0.00039 -0.00008 -0.00005 -0.00009 -0.00006 3.52178 3.60194 3.23177 2.79877 2.79926 2.59373 2.08757 2.08724 2.08121 2.07877 2.08973 2.08987 2.83753 2.08239 2.09238 2.56607 2.07560 2.07022 2.07367 1.77133 2.08096 2.07097 2.13124 1.92875 1.92621 1.90127 1.87236 1.91731 1.91792 1.90309 1.93691 1.93817 1.89832 1.89797 1.88859 2.16283 1.95981 2.16054 1.95213 1.82705 1.81728 1.97458 1.94835 1.93467 2.16934 2.01386 2.09976 2.11968 2.12470 2.03878 0.01584 -3.12479 1.65329 -2.48550 -0.45321 -2.08452 2.13052 0.02341 1.05072 -1.01743 -3.12454 -0.01494 -2.10562 2.07608 3.13323 1.04255 -1.05893 3.14026 -0.00037 -0.00788 3.13467 2.00165 -1.16276 -0.05648 3.06230 -2.25313 0.86565 3.11382 -0.02060 -0.00390 -3.13831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000014 0.006178 0.002353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.082032e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 9 9 6 7 6 4 5 6 10 11 12 13 14 15 8 16 17 9 18 19 20 1.8637 1.906 1.7102 1.481 1.4813 1.3726 1.1047 1.1045 1.1013 1.1 1.1058 1.1059 1.5016 1.102 1.1072 1.3579 1.0984 1.0955 1.0973 -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 = 0.0|-DE/DX = 0.0|-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 5 3 3 3 10 10 11 3 3 3 13 13 14 1 1 2 1 1 1 8 8 16 7 7 9 8 8 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 7 5 6 6 10 11 12 11 12 12 13 14 15 14 15 15 2 3 3 8 16 17 16 17 17 9 18 18 19 20 20 101.4791 119.2362 118.6555 122.1075 110.5055 110.366 108.9337 107.2792 109.8553 109.8892 109.0387 110.9792 111.0448 108.7683 108.7445 108.2089 123.9162 112.291 123.7927 111.856 104.6699 104.1333 113.1304 111.63 110.8508 124.2922 115.3848 120.3101 121.4432 121.7332 116.8224 -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 = 0.0|-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 = 0.0|-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 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 7 7 6 6 6 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 1 1 16 16 17 17 7 7 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 2 3 8 16 17 10 11 12 10 11 12 13 14 15 13 14 15 1 2 1 2 9 18 9 18 9 18 19 20 19 0.8785 -179.0592 94.5709 -142.5743 -26.1298 -119.5172 121.9864 1.257 60.1576 -58.3388 -179.0682 -0.7521 -120.5436 119.0506 179.5848 59.7933 -60.6125 179.8985 -0.0393 -0.4365 179.6257 114.6477 -66.6602 -3.2602 175.432 -129.1163 49.5759 178.4128 -1.1773 -0.2185 -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 = 0.0|-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 = 0.0|-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 0 150.2009 AuxInfo=1/0/N:9,4,5,8,7,6,3,2,1/E:(2,3)/CRV:1.3,4.3,6.3,8.1/rA:20SS1NCCC3CC3C3HHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s1;s7;s8;s4;s4;s4;s5;s5;s5;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.019933 0.000000 2.636750 2.641252 0.000000 4.048015 2.984065 1.481926 0.000000 2.902371 4.027601 1.479615 2.530984 0.000000 1.775480 1.663874 1.343611 2.449603 2.475252 0.000000 1.823420 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S 0.74105 1.22734 0.97765 1.00783 1.08361 0.81798 1.78988 1.79938 1.80740 0.21176 0.21052 0.20957 0.59625 0.71593 0.81379 0.31324 0.57685 0.83503 0.74101 1.22741 0.97690 1.00955 1.05796 0.87009 1.80838 1.79205 1.79722 0.20972 0.21303 0.21243 0.82189 0.60434 0.66547 0.88427 0.37928 0.69644 1.15917 0.83115 0.82578 0.63680 0.96048 0.99283 1.12994 0.04672 0.07571 0.31953 1.17428 0.81439 0.73588 0.69251 0.76730 0.95436 0.95613 0.09195 0.20066 0.22297 1.17425 0.81441 0.73302 0.70747 0.96504 0.80046 0.92429 0.21338 0.10419 0.19300 1.17444 0.81422 0.77663 0.57758 0.86696 0.91189 0.81251 0.17548 0.14410 0.26427 1.17429 0.81415 0.72606 0.79632 0.84977 0.88103 0.94921 0.09500 0.17017 0.27957 1.17443 0.81413 0.75811 0.43948 0.87753 0.79222 0.92774 -0.00855 0.18049 0.08028 1.17443 0.81426 0.76042 0.55425 0.91576 0.78098 0.93122 0.16661 0.23450 0.21038 0.50465 0.23231 0.50469 0.23226 0.51441 0.28034 0.51142 0.26530 0.50744 0.23670 0.50740 0.23626 0.50381 0.20338 0.49850 0.20265 0.51599 0.24429 0.51943 0.25511 0.51860 0.25222 -0.8661 -3.0470 1.3830 3.4565 -57.5786 -70.4304 -70.9404 7.2192 -2.0659 2.0282 8.7379 -4.1139 -4.6239 7.2192 -2.0659 2.0282 -19.8060 18.6898 62.6575 -12.1635 -11.5203 20.4791 5.2155 7.4216 26.6349 2.4339 -1959.4028 -555.5575 -255.8235 -83.0342 -24.6510 -36.7480 83.3014 -41.4349 89.1764 -454.1959 -386.7569 -141.7735 40.0509 -21.5179 -19.7245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.2009 AuxInfo=1/0/N:9,4,5,8,7,6,3,2,1/E:(2,3)/CRV:1.3,4.3,6.3,8.1/rA:20SS1NCCC3CC3C3HHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s1;s7;s8;s4;s4;s4;s5;s5;s5;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.155148 0.000000 2.701451 2.723943 0.000000 4.114290 3.036422 1.481048 0.000000 2.905045 4.103624 1.481292 2.555532 0.000000 1.863685 1.710197 1.372566 2.455016 2.497892 0.000000 1.906048 3.228694 4.181336 5.370559 4.740283 2.918941 0.000000 2.831722 3.823469 4.918932 6.030074 5.480966 3.704888 1.501563 0.000000 3.860217 5.174528 6.160022 7.331177 6.552450 5.001099 2.529076 1.357916 0.000000 4.496082 2.946215 2.135429 1.104681 3.282543 2.768170 5.546893 6.365196 7.701730 0.000000 4.486183 2.918993 2.133564 1.104528 3.295991 2.753620 5.519540 5.933956 7.234670 1.779085 0.000000 4.803302 4.130887 2.113046 1.101337 2.574260 3.358293 6.259619 6.916768 8.174495 1.805466 1.805715 0.000000 4.003309 4.835905 2.113624 2.575945 1.100038 3.384393 5.821586 6.528215 7.607807 3.342883 3.358892 2.120768 0.000000 2.783516 4.463542 2.142446 3.294797 1.105843 2.829317 4.615940 5.111597 6.055424 4.158892 3.771606 3.345259 1.793251 0.000000 2.804913 4.464421 2.143309 3.286378 1.105904 2.835618 4.643925 5.604356 6.607325 3.743277 4.161125 3.343178 1.793034 1.791708 0.000000 2.431292 4.167161 4.927127 6.187302 5.291776 3.754705 1.101960 2.183802 2.702369 6.302814 6.458391 7.022603 6.385140 5.179248 4.980912 0.000000 2.426816 2.518580 4.083091 5.055999 4.929972 2.730591 1.107170 2.169364 3.305914 5.042665 5.172970 6.040692 5.952586 5.016189 4.870028 1.818974 0.000000 3.149022 3.407879 4.671513 5.601840 5.398310 3.512201 2.207968 1.098353 2.134419 5.995697 5.322018 6.508616 6.366946 5.022988 5.728312 3.130789 2.527134 0.000000 4.742783 5.819200 6.854664 7.950219 7.261687 5.743082 3.526102 2.143854 1.095509 8.387173 7.727108 8.781325 8.274446 6.673262 7.429203 3.793912 4.212752 2.483748 0.000000 4.137562 5.824920 6.673113 7.936061 6.932321 5.528568 2.798087 2.148384 1.097336 8.256637 7.965196 8.751615 8.013872 6.460464 6.818790 2.514667 3.651152 3.120438 1.867929 0.000000 1.9774060 0.6622874 0.5352541 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= 123 123 123 123 123 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 16873 LenC2= 3318 LenP2D= 10689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.48D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 124 124 124 124 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1085.35248743754 -1085.39026294070 -0.037775503165 -1085.48175834661 -0.091495405909 -1085.47838740658 0.003370940028 -1085.50721499298 -0.028827586394 -1085.51332868705 -0.006113694076 -1085.51349296651 -0.000164279452 -1085.51351254154 -0.000019575032 -1085.51351692096 -0.000004379425 -1085.51355265681 -0.000035735848 -1085.51355268849 -0.000000031680 -1085.51355274898 -0.000000060486 -1085.51355285946 -0.000000110481 -1085.51355288154 -0.000000022079 -1085.51355288280 -0.000000001261 -1085.51355288283 -0.000000000034 -1085.51355288283 -0.000000000002 -1085.51355288283 0.000000000000 -1085.51355288 18 1.082385236057e+03 -3.782226979321e+03 1.005713052684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.40738865e-01 -1.19880166e+00 5.44100868e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005198153 -0.028935699 0.014706714 -0.003321744 0.033923146 -0.016642414 -0.030905244 -0.027685310 0.009460287 -0.001485950 0.008825985 -0.004472139 0.003252058 -0.005061875 0.002843867 -0.002084256 0.004968117 -0.001804261 0.003357052 0.023740841 -0.013740412 -0.005042558 0.013400795 0.010049021 0.020085171 -0.009726274 -0.007207208 0.001284538 0.000352080 0.002336928 0.001766225 -0.001447311 -0.001439886 0.003136439 -0.003939983 0.002239914 -0.000436195 0.003936250 -0.001907074 0.001081560 0.000183220 -0.000994530 0.000862610 0.000940447 0.000695671 0.000172074 -0.003397021 0.004676759 -0.001997854 -0.006789967 0.000545214 0.002746497 -0.001570660 0.003091846 0.008103895 -0.001592496 0.008485092 -0.005772468 -0.000124284 -0.010923390 0.033923146 0.010481402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1085.52603021048 -1085.52617383067 -0.000143620186 -1085.52617260248 0.000001228184 -1085.52617457416 -0.000001971681 -1085.52625460708 -0.000080032916 -1085.52625465583 -0.000000048748 -1085.52625454148 0.000000114343 -1085.52625473123 -0.000000189744 -1085.52625474327 -0.000000012040 -1085.52625474361 -0.000000000343 -1085.52625474366 -0.000000000052 -1085.52625474367 -0.000000000003 -1085.52625474 12 1.081867573274e+03 -3.764833076637e+03 9.973149039181e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 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 V V V V V V V V V V -88.096016 -88.035282 -14.059895 -9.993816 -9.945228 -9.936715 -9.927904 -9.909399 -9.895852 -7.696902 -7.637275 -5.719858 -5.714831 -5.707077 -5.660869 -5.653137 -5.648644 -0.896271 -0.746001 -0.708016 -0.684517 -0.653854 -0.618272 -0.588433 -0.505606 -0.492485 -0.448443 -0.431281 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S 0.74108 1.22730 0.97838 1.00752 1.08463 0.84567 1.78999 1.79624 1.80813 0.21214 0.21154 0.20983 0.59128 0.66737 0.81730 0.38342 0.55314 0.89533 0.74103 1.22737 0.97741 1.00940 1.06256 0.88144 1.80770 1.78860 1.79971 0.21006 0.21345 0.21205 0.80940 0.56201 0.69570 0.90096 0.29505 0.80707 1.15921 0.83113 0.82688 0.64991 0.96623 0.95282 1.14523 0.07433 0.02635 0.36838 1.17429 0.81438 0.73782 0.69196 0.79267 0.92227 0.96402 0.10793 0.16737 0.22799 1.17426 0.81440 0.73492 0.70442 0.96800 0.75946 0.96080 0.20939 0.07158 0.21646 1.17464 0.81421 0.77337 0.61090 0.82436 0.91075 0.75863 0.16983 0.11959 0.27715 1.17437 0.81412 0.72497 0.82416 0.86043 0.87674 0.90413 0.18887 0.19042 0.17066 1.17451 0.81422 0.76580 0.41892 0.91687 0.79164 0.85803 -0.01536 0.16513 0.07097 1.17447 0.81432 0.75760 0.57414 0.91902 0.80233 0.88234 0.11302 0.25475 0.26454 0.50638 0.22901 0.50620 0.22891 0.51385 0.28397 0.51260 0.26815 0.50715 0.23214 0.50747 0.23390 0.50926 0.23057 0.49410 0.20764 0.51232 0.23618 0.51255 0.26752 0.51261 0.27183 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S N C C C C C C H H H H H H H H H H H 0.179709 -0.000968 -0.000476 -0.600702 -0.613686 -0.433436 -0.728864 0.039289 -0.556542 0.264604 0.264889 0.202175 0.219246 0.260710 0.258632 0.260176 0.298260 0.251501 0.219930 0.215555 0.00000 -6.63968699e-01 -1.15347019e+00 3.59465929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6876 -2.9318 0.9137 3.5041 -56.8741 -71.1060 -70.6052 5.7926 -3.2527 1.7096 9.3210 -4.9109 -4.4101 5.7926 -3.2527 1.7096 -30.5320 36.6647 75.4146 -18.5044 -0.0333 27.4202 0.7708 17.1405 29.8514 6.6596 -1874.4318 -671.1203 -257.5738 -85.6507 34.4004 -60.5961 10.8140 35.7176 15.9139 -456.0495 -370.6874 -158.4016 26.3292 9.9194 -29.0612 0 -1085.5262547 7.368E-9 1.976E-5 6.9299339,-3.6511541,-3.2787798,4.3066551,-2.4182844,1.2710703 C01 [X(C6H11N1S2)] -0.6639687 -1.1534702 0.3594659 @ 0.000025483 0.000025745 -0.000022621 -0.000016829 0.000058470 -0.000008452 -0.000037074 -0.000007524 0.000058239 -0.000011209 0.000009918 -0.000020537 -0.000000170 -0.000023381 -0.000032852 0.000045333 -0.000027798 0.000024656 -0.000041077 -0.000046311 0.000015528 0.000018727 -0.000008826 -0.000015129 0.000007255 0.000008151 0.000006073 -0.000008606 -0.000001135 0.000002651 0.000010386 -0.000008044 -0.000006359 0.000002841 -0.000007526 0.000008920 0.000004304 0.000004941 0.000006250 0.000005993 0.000003077 -0.000021105 -0.000006120 -0.000001786 -0.000012804 0.000006571 0.000019034 0.000005282 -0.000006674 0.000012009 0.000003517 0.000000801 -0.000008168 0.000018574 0.000000582 0.000004769 0.000000261 -0.000000516 -0.000005615 -0.000010092 150.2009 AuxInfo=1/0/N:9,4,5,8,7,6,3,2,1/E:(2,3)/CRV:1.3,4.3,6.3,8.1/rA:20SS1NCCC3CC3C3HHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s1;s7;s8;s4;s4;s4;s5;s5;s5;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000257640 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11NS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.2009 0 1 AuxInfo=1/0/N:9,4,5,8,7,6,3,2,1/E:(2,3)/CRV:1.3,4.3,6.3,8.1/rA:20SS1NCCC3CC3C3HHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s1;s7;s8;s4;s4;s4;s5;s5;s5;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5026.inp" -scrdir="/scratch/" chk=000257640-Freq.chk nprocshared=4 mem=7GB #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 000257640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 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| 0.000089 0.000030 0.153282 0.038646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.616385e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 600.1243312319 128 284 128 43 43 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.2009 AuxInfo=1/0/N:9,4,5,8,7,6,3,2,1/E:(2,3)/CRV:1.3,4.3,6.3,8.1/rA:20SS1NCCC3CC3C3HHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s1;s7;s8;s4;s4;s4;s5;s5;s5;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.155148 0.000000 2.701451 2.723944 0.000000 4.114290 3.036421 1.481048 0.000000 2.905045 4.103624 1.481292 2.555533 0.000000 1.863684 1.710197 1.372567 2.455016 2.497893 0.000000 1.906048 3.228694 4.181336 5.370559 4.740283 2.918941 0.000000 2.831722 3.823471 4.918932 6.030075 5.480966 3.704888 1.501564 0.000000 3.860217 5.174529 6.160022 7.331177 6.552450 5.001098 2.529076 1.357916 0.000000 4.496081 2.946215 2.135429 1.104681 3.282543 2.768171 5.546893 6.365197 7.701730 0.000000 4.486182 2.918992 2.133564 1.104528 3.295991 2.753619 5.519539 5.933956 7.234670 1.779085 0.000000 4.803302 4.130886 2.113046 1.101336 2.574260 3.358293 6.259619 6.916768 8.174495 1.805466 1.805715 0.000000 4.003309 4.835905 2.113623 2.575945 1.100038 3.384393 5.821586 6.528216 7.607807 3.342883 3.358891 2.120768 0.000000 2.783516 4.463542 2.142446 3.294797 1.105843 2.829317 4.615940 5.111597 6.055423 4.158892 3.771605 3.345259 1.793251 0.000000 2.804913 4.464421 2.143309 3.286378 1.105904 2.835618 4.643925 5.604356 6.607325 3.743277 4.161124 3.343178 1.793035 1.791708 0.000000 2.431292 4.167161 4.927127 6.187302 5.291776 3.754705 1.101961 2.183803 2.702369 6.302814 6.458391 7.022603 6.385140 5.179248 4.980911 0.000000 2.426816 2.518581 4.083092 5.055999 4.929971 2.730591 1.107170 2.169364 3.305913 5.042666 5.172969 6.040692 5.952586 5.016189 4.870028 1.818974 0.000000 3.149022 3.407879 4.671513 5.601840 5.398310 3.512200 2.207967 1.098353 2.134420 5.995697 5.322017 6.508615 6.366946 5.022987 5.728311 3.130790 2.527134 0.000000 4.742783 5.819201 6.854665 7.950220 7.261688 5.743082 3.526102 2.143853 1.095510 8.387174 7.727108 8.781324 8.274447 6.673262 7.429203 3.793913 4.212752 2.483748 0.000000 4.137562 5.824921 6.673114 7.936061 6.932321 5.528568 2.798087 2.148383 1.097335 8.256637 7.965195 8.751614 8.013872 6.460463 6.818790 2.514668 3.651151 3.120438 1.867929 0.000000 C6H11NS2 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 0 150.2009 AuxInfo=1/0/N:9,4,5,8,7,6,3,2,1/E:(2,3)/CRV:1.3,4.3,6.3,8.1/rA:20SS1NCCC3CC3C3HHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s1;s7;s8;s4;s4;s4;s5;s5;s5;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 1.9774059 0.6622873 0.5352541 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= 3570 NPrTT= 16873 LenC2= 3318 LenP2D= 10689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.48D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 124 124 124 124 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1085.36021917830 -1085.37643499009 -0.016215811787 -1085.46879099676 -0.092356006671 -1085.48068394761 -0.011892950853 -1085.52243295588 -0.041749008270 -1085.52579516139 -0.003362205509 -1085.52610013682 -0.000304975432 -1085.52615375725 -0.000053620421 -1085.52616320680 -0.000009449559 -1085.52620431331 -0.000041106502 -1085.52620376961 0.000000543698 -1085.52620447560 -0.000000705990 -1085.52620455609 -0.000000080491 -1085.52620460423 -0.000000048145 -1085.52620460638 -0.000000002151 -1085.52620460648 -0.000000000097 -1085.52620460650 -0.000000000015 -1085.52620460649 0.000000000006 -1085.52620461 18 1.081867699038e+03 -3.764833359909e+03 9.973151250323e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164198. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.80D-15 1.59D-09 XBig12= 2.84D+02 1.22D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.80D-15 1.59D-09 XBig12= 1.09D+02 2.05D+00. 60 vectors produced by pass 2 Test12= 5.80D-15 1.59D-09 XBig12= 8.59D-01 1.45D-01. 60 vectors produced by pass 3 Test12= 5.80D-15 1.59D-09 XBig12= 5.58D-04 3.69D-03. 34 vectors produced by pass 4 Test12= 5.80D-15 1.59D-09 XBig12= 5.16D-08 2.65D-05. 3 vectors produced by pass 5 Test12= 5.80D-15 1.59D-09 XBig12= 4.56D-12 2.96D-07. 2 vectors produced by pass 6 Test12= 5.80D-15 1.59D-09 XBig12= 1.11D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 279 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.869 -3.003 109.491 -2.293 1.373 66.281 259.594 -1.266 258.591 -8.707 1.426 103.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT479.900S 2018-02-22T22:38:24.000+01:00 -88.09600 -88.03529 -14.05989 -9.99380 -9.94523 -9.93671 -9.92790 -9.90940 -9.89585 -7.69689 -7.63728 -5.71985 -5.71482 -5.70706 -5.66087 -5.65314 -5.64865 -0.89627 -0.74600 -0.70801 -0.68451 -0.65385 -0.61827 -0.58843 -0.50560 -0.49248 -0.44844 -0.43128 -0.42289 -0.41383 -0.38948 -0.37663 -0.37499 -0.35779 -0.34514 -0.33044 -0.31434 -0.30249 -0.28888 -0.22948 -0.21146 -0.19216 -0.18098 -0.05270 -0.04012 0.00194 0.02316 0.06226 0.07535 0.08958 0.11723 0.12246 0.12506 0.13182 0.13581 0.13855 0.15421 0.16177 0.18360 0.18809 0.20926 0.21252 0.22499 0.25110 0.25573 0.27226 0.27998 0.29258 0.30161 0.31656 0.31797 0.32001 0.34016 0.35141 0.36037 0.38165 0.39000 0.41574 0.44514 0.46353 0.51580 0.53551 0.55550 0.56743 0.58531 0.59893 0.62035 0.63107 0.65946 0.70512 0.71534 0.74675 0.82284 0.83370 0.83729 0.89630 0.91720 0.95402 1.01547 1.03475 1.04639 1.07491 1.08861 1.10440 1.11877 1.14738 1.17490 1.19134 1.25246 1.32696 1.41263 5.13327 5.13769 5.15457 5.20074 5.23667 5.30041 7.36244 7.47266 22.37790 22.39512 22.50572 22.55221 22.59145 22.68387 31.46604 191.59709 191.72337 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S N C C C C C C H H H H H H H H H H H 0.179599 -0.001018 -0.000572 -0.600649 -0.613720 -0.433164 -0.728835 0.039269 -0.556566 0.264591 0.264878 0.202160 0.219254 0.260705 0.258630 0.260186 0.298248 0.251516 0.219941 0.215547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S S N C C C C C C 0.179599 -0.001018 -0.000572 0.130980 0.124869 -0.433164 -0.170401 0.290785 -0.121078 0.00000 -8.28389517e-01 -1.08354018e+00 2.00939162e-01 1.58868737e+02 -3.00310763e+00 1.09491316e+02 -2.29254054e+00 1.37314547e+00 6.62812262e+01 -10.1306 -8.5858 -0.0017 0.0017 0.0019 6.4910 27.1594 33.9735 50.4443 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 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|A|A|A 26.8204 33.3268 50.3563 68.7810 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