Gaussian 09 GINC-KIMIK2125 CBGUSER 000075846 EM64L-G09RevD.01 9-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 212.2503999999999 0 1 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22SSN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s2;s5;s6;s5;s6;s3s7;s4s8;s3s9;s4s10;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8577.inp" -scrdir="/scratch/" chk=000075846.chk nprocshared=8 mem=31GB #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 000075846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 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 R20 R21 R22 R23 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 2 5 6 11 13 12 14 7 9 8 10 11 15 12 16 13 17 14 18 19 20 21 22 2.0586 1.7812 1.7837 1.3519 1.3519 1.352 1.3518 1.3905 1.3903 1.3892 1.389 1.3855 1.0851 1.3855 1.0851 1.3856 1.0851 1.3856 1.0851 1.085 1.085 1.085 1.085 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 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 A34 2 1 11 12 1 1 7 2 2 8 5 5 11 6 6 12 5 5 13 6 6 14 3 3 7 4 4 8 3 3 9 4 4 10 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 13 14 7 9 9 8 10 10 11 15 15 12 16 16 13 17 17 14 18 18 7 19 19 8 20 20 9 21 21 10 22 22 101.7588 101.6689 116.37 116.3662 120.1291 120.1302 119.7407 120.0401 120.0351 119.9248 117.9103 122.3814 119.7056 117.817 122.1297 120.0533 117.8976 122.0235 120.0789 117.807 122.1172 120.0758 124.0316 115.1709 120.7973 124.0361 115.1812 120.7827 124.0498 115.1672 120.783 124.0489 115.1653 120.7858 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 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 D40 D41 D42 D43 D44 D45 5 2 2 1 1 13 13 11 11 14 14 12 12 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 5 5 15 15 6 6 16 16 5 5 17 17 6 6 18 18 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 5 5 6 6 11 11 13 13 12 12 14 14 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 7 9 8 10 7 19 9 21 8 20 10 22 11 15 11 15 13 17 13 17 12 16 12 16 14 18 14 18 3 19 3 19 4 20 4 20 3 21 3 21 4 22 4 22 -89.9987 -59.9983 119.9938 90.0024 -90.0101 -0.0108 -179.8696 -0.0014 -179.9593 0.0007 179.9965 -0.0187 -179.9997 179.995 -0.606 0.0029 179.4019 179.994 -0.0789 -0.0139 179.9133 179.9952 0.0642 0.0077 -179.9233 179.9888 0.001 -0.0237 179.9885 0.0101 179.8613 -179.4055 0.4456 0.0043 -179.9912 179.9368 -0.0587 0.0136 179.9692 -179.9151 0.0406 0.0303 -179.9896 -179.9816 -0.0016 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|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-06 112 132 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 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5314 LenP2D= 17260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.55D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00231 0.01836 0.01984 0.02094 0.02159 0.02217 0.02243 0.02261 0.02269 0.02277 0.02298 0.02309 0.02352 0.02354 0.02580 0.02613 0.03038 0.03336 0.10782 0.14976 0.15950 0.15988 0.16003 0.16015 0.16105 0.16131 0.16310 0.17172 0.21004 0.22020 0.22050 0.22838 0.23086 0.23959 0.25104 0.25476 0.26531 0.29663 0.34466 0.35384 0.35394 0.35399 0.35417 0.35453 0.35503 0.35601 0.35811 0.43508 0.43728 0.44430 0.45803 0.46806 0.47844 0.48262 0.50118 0.52760 0.53138 0.54122 0.60931 RFO step: Lambda=-4.18206258D-09. 1 2 0.00074376 0.00000019 0.00000012 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A34 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 D40 D41 D42 D43 D44 D45 4.26342 3.49041 3.49081 2.58091 2.58020 2.58098 2.58012 2.66450 2.67677 2.66449 2.67663 2.67319 2.06818 2.67304 2.06812 2.67234 2.06916 2.67255 2.06913 2.07047 2.07045 2.07057 2.07058 1.81465 1.81435 2.03662 2.03671 2.17773 2.02477 2.08063 2.17710 2.02517 2.08084 2.06177 2.11762 2.10373 2.06175 2.11812 2.10324 2.06071 2.12821 2.09427 2.06051 2.12830 2.09436 2.16389 2.02301 2.09628 2.16381 2.02301 2.09637 2.16273 2.02551 2.09493 2.16274 2.02553 2.09491 -1.55057 0.12474 -3.02793 0.14592 -3.00892 0.00273 -3.13915 -0.00034 3.13733 0.00279 -3.13951 -0.00008 3.13676 3.12645 -0.02757 -0.00374 3.12543 -3.12530 0.01985 0.00588 -3.13216 3.12418 -0.03001 -0.00377 3.12523 -3.12291 0.02323 0.00620 -3.13084 -0.00069 3.14120 -3.12995 0.01193 -0.00086 3.14147 -3.12997 0.01236 -0.00394 -3.14146 3.13417 -0.00335 -0.00440 -3.14106 3.13273 -0.00393 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00007 -0.00008 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00024 0.00059 0.00056 0.00050 0.00052 0.00004 -0.00006 0.00000 0.00002 -0.00007 -0.00002 0.00006 0.00001 0.00006 0.00005 0.00009 0.00007 -0.00003 -0.00001 -0.00005 -0.00004 0.00007 0.00010 0.00005 0.00008 -0.00008 -0.00011 -0.00006 -0.00008 -0.00008 0.00002 -0.00007 0.00003 0.00002 -0.00003 -0.00001 -0.00006 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00005 0.00003 0.00008 0.00000 0.00005 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00013 0.00003 0.00007 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00005 0.00003 -0.00002 0.00003 0.00006 -0.00004 -0.00001 -0.00004 -0.00005 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00005 0.00001 0.00001 0.00005 0.00005 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00001 -0.00006 -0.00001 -0.00003 0.00011 -0.00007 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00002 0.00000 -0.00005 0.00000 0.00005 0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00026 0.00064 0.00069 0.00053 0.00060 0.00004 -0.00004 -0.00002 0.00001 -0.00007 0.00003 0.00009 -0.00001 0.00009 0.00011 0.00004 0.00006 -0.00007 -0.00006 -0.00002 -0.00002 0.00010 0.00010 0.00003 0.00003 -0.00007 -0.00010 -0.00001 -0.00003 -0.00005 0.00003 -0.00007 0.00001 0.00001 -0.00009 0.00001 -0.00009 0.00001 -0.00001 0.00001 -0.00002 -0.00006 0.00004 -0.00003 0.00007 4.26339 3.49053 3.49074 2.58091 2.58018 2.58095 2.58015 2.66450 2.67674 2.66450 2.67666 2.67321 2.06819 2.67306 2.06812 2.67237 2.06915 2.67253 2.06914 2.07047 2.07046 2.07057 2.07057 1.81463 1.81439 2.03664 2.03671 2.17768 2.02477 2.08068 2.17712 2.02519 2.08080 2.06174 2.11763 2.10375 2.06177 2.11811 2.10324 2.06067 2.12824 2.09427 2.06053 2.12826 2.09438 2.16388 2.02301 2.09629 2.16381 2.02303 2.09635 2.16273 2.02552 2.09492 2.16273 2.02551 2.09494 -1.55083 0.12538 -3.02724 0.14645 -3.00833 0.00277 -3.13919 -0.00036 3.13734 0.00272 -3.13948 0.00001 3.13676 3.12655 -0.02746 -0.00369 3.12549 -3.12537 0.01979 0.00585 -3.13218 3.12428 -0.02991 -0.00374 3.12526 -3.12299 0.02313 0.00619 -3.13087 -0.00074 3.14123 -3.13002 0.01194 -0.00085 3.14138 -3.12996 0.01227 -0.00393 -3.14147 3.13418 -0.00337 -0.00445 -3.14101 3.13270 -0.00386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002567 0.000744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.317528e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 2 5 6 11 13 12 14 7 9 8 10 11 15 12 16 13 17 14 18 19 20 21 22 2.2561 1.847 1.8473 1.3658 1.3654 1.3658 1.3653 1.41 1.4165 1.41 1.4164 1.4146 1.0944 1.4145 1.0944 1.4141 1.0949 1.4143 1.0949 1.0956 1.0956 1.0957 1.0957 -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 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 A34 2 1 11 12 1 1 7 2 2 8 5 5 11 6 6 12 5 5 13 6 6 14 3 3 7 4 4 8 3 3 9 4 4 10 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 13 14 7 9 9 8 10 10 11 15 15 12 16 16 13 17 17 14 18 18 7 19 19 8 20 20 9 21 21 10 22 22 103.9716 103.9545 116.6898 116.6948 124.7748 116.0107 119.2116 124.7388 116.0337 119.2232 118.1306 121.3308 120.5347 118.1295 121.3595 120.507 118.0697 121.9373 119.9926 118.0586 121.9428 119.9982 123.9819 115.9101 120.108 123.9772 115.9097 120.1131 123.9156 116.0533 120.0307 123.9158 116.0541 120.0295 -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|-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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 5 2 2 1 1 13 13 11 11 14 14 12 12 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 5 5 15 15 6 6 16 16 5 5 17 17 6 6 18 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 5 5 6 6 11 11 13 13 12 12 14 14 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 7 9 8 10 7 19 9 21 8 20 10 22 11 15 11 15 13 17 13 17 12 16 12 16 14 18 14 18 3 19 3 19 4 20 4 20 3 21 3 21 4 22 4 -88.8411 7.1469 -173.4875 8.3609 -172.3986 0.1564 -179.8599 -0.0196 179.7558 0.16 -179.8806 -0.0045 179.7233 179.1326 -1.5795 -0.2141 179.0738 -179.0663 1.1373 0.3366 -179.4598 179.0022 -1.7195 -0.2159 179.0624 -178.9298 1.3312 0.3551 -179.3839 -0.0393 179.9776 -179.3332 0.6838 -0.0493 179.993 -179.334 0.7082 -0.2256 -179.9926 179.5749 -0.1921 -0.2518 -179.9694 179.4924 -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|-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 0 0 212.2503999999999 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22SSN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s2;s5;s6;s5;s6;s3s7;s4s8;s3s9;s4s10;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.058621 0.000000 4.576291 5.386989 0.000000 5.384418 4.576319 7.449893 0.000000 1.781177 2.984129 2.795114 5.859245 0.000000 2.984136 1.783748 5.861734 2.792571 3.719401 0.000000 2.755478 3.389207 2.417404 6.739533 1.390542 4.442102 0.000000 3.727633 2.755471 5.369983 2.417478 3.838236 1.389199 4.470460 0.000000 2.755305 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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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74111 1.22724 0.97894 1.00669 1.07827 0.95456 1.79609 1.80423 1.79539 0.21072 0.20982 0.21093 0.67669 0.77662 0.66268 0.49055 0.70009 0.59505 0.74110 1.22725 0.97886 1.00678 1.07768 0.95199 1.79695 1.80298 1.79588 0.21047 0.20998 0.21084 0.68871 0.76139 0.66927 0.50440 0.66138 0.61579 1.15978 0.83032 0.89600 0.72917 0.99614 1.01800 0.91035 0.25555 0.13992 0.05206 1.15979 0.83031 0.89676 0.73087 1.01926 1.05713 0.84600 0.14462 0.10626 0.19610 1.17439 0.81400 0.75493 0.52896 0.84074 0.87835 0.89138 0.10012 0.01445 0.11432 1.17438 0.81400 0.75380 0.51998 0.88154 0.90067 0.82814 0.03488 -0.00694 0.20222 1.17435 0.81402 0.75811 0.48253 0.84406 0.92104 0.87579 0.01571 0.19330 0.07985 1.17436 0.81400 0.75958 0.49634 0.91999 0.91193 0.80655 0.17682 -0.09144 0.22051 1.17435 0.81402 0.75798 0.49959 0.87095 0.87790 0.89236 0.12649 -0.02738 0.22214 1.17436 0.81401 0.75936 0.49909 0.88627 0.95471 0.79691 -0.04900 0.19302 0.15971 1.17439 0.81415 0.77165 0.46952 0.86955 0.85247 0.88260 0.19319 0.13729 0.17143 1.17439 0.81415 0.77214 0.46651 0.85323 0.96824 0.78320 0.13264 0.17147 0.19049 1.17440 0.81416 0.77195 0.46532 0.82969 0.93109 0.84343 0.17008 0.17948 0.14825 1.17440 0.81415 0.77253 0.46367 0.93069 0.87410 0.79970 0.17980 0.11683 0.19804 0.51436 0.22289 0.51427 0.21905 0.51466 0.22007 0.51440 0.21988 0.52047 0.22709 0.52038 0.22480 0.52037 0.22596 0.52031 0.22627 -0.2755 -1.0224 0.1323 1.0671 -106.5290 -98.6397 -92.8054 2.4228 -1.6832 1.7303 -7.2043 0.6850 6.5193 2.4228 -1.6832 1.7303 -26.9996 87.8680 -4.6987 1.6603 -43.4891 4.4888 10.1994 31.4263 -1.6300 23.8756 -3944.6234 -1102.1174 -425.5949 43.2563 -88.3138 3.2092 9.3993 -15.8989 14.5911 -871.4819 -637.7603 -250.4664 20.7770 17.6312 -0.9186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.2503999999999 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22SSN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s2;s5;s6;s5;s6;s3s7;s4s8;s3s9;s4s10;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256104 0.000000 4.688545 5.757156 0.000000 5.756416 4.688595 7.987039 0.000000 1.847047 3.242502 2.844909 6.276223 0.000000 3.242285 1.847259 6.277188 2.844728 4.025365 0.000000 2.893167 3.364057 2.454806 6.017276 1.409991 3.948775 0.000000 3.364999 2.892894 6.001172 2.454715 3.938845 1.409986 3.986379 0.000000 2.777180 4.585837 2.453320 7.405711 1.416486 5.333179 2.438022 5.041212 0.000000 4.584324 2.777648 7.420017 2.453386 5.339900 1.416410 5.062476 2.438097 6.687537 0.000000 4.176411 4.758207 1.365759 6.972472 2.422799 5.222151 1.414593 5.114023 2.768271 6.253699 0.000000 4.758448 4.176236 6.958848 1.365796 5.214416 2.422712 5.120139 1.414513 6.231305 2.768418 6.075695 0.000000 4.100937 5.648519 1.365384 8.146588 2.427208 6.286341 2.770093 5.934799 1.414141 7.570288 2.324811 6.994503 0.000000 5.647134 4.101330 8.158579 1.365343 6.291313 2.427097 5.957213 2.770077 7.565380 1.414253 7.017667 2.324869 8.364812 0.000000 3.088119 2.764002 3.432333 5.366219 2.188759 3.258612 1.094434 3.571137 3.441601 4.193216 2.184490 4.664317 3.863746 5.133168 0.000000 2.766994 3.087992 5.333408 3.432040 3.237899 2.189031 3.556502 1.094404 4.160396 3.441786 4.641074 2.184097 5.096301 3.863684 3.448403 0.000000 2.899415 5.011868 3.427645 7.888390 2.201422 5.805345 3.444985 5.463417 1.094950 7.202085 3.862160 6.661804 2.178711 8.085567 4.371554 4.501466 0.000000 5.009656 2.900177 7.912653 3.427723 5.817033 2.201399 5.489436 3.445046 7.209893 1.094938 6.692068 3.862291 8.100298 2.178861 4.535616 4.371785 7.733932 0.000000 5.070251 5.273125 2.091281 7.125870 3.422455 5.600938 2.180930 5.564487 3.863548 6.444290 1.095644 6.380334 3.302206 7.124440 2.520271 5.260338 4.956929 6.827527 0.000000 5.273982 5.069972 7.101456 2.091303 5.588399 3.422404 5.564868 2.180906 6.413942 3.863687 6.371831 1.095636 7.090532 3.302229 5.278925 2.519801 6.789305 4.957051 6.701180 0.000000 4.956801 6.665435 2.092601 9.091591 3.427108 7.304421 3.865480 6.873472 2.179739 8.614163 3.303356 7.891459 1.095698 9.379055 4.958737 5.968859 2.509854 9.165697 4.175769 7.892130 0.000000 6.663598 4.957349 9.110857 2.092577 7.312540 3.427016 6.900657 3.865466 8.613007 2.179830 7.921847 3.303413 9.384638 1.095702 6.009665 4.958672 9.153528 2.510034 7.935015 4.175778 10.412603 0.000000 1.0544050 0.2898434 0.2632268 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= 169 169 169 169 169 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5232 LenP2D= 16842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.83D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1290.42364906205 -1290.00577545498 0.417873607067 -1290.32991534788 -0.324139892897 -1290.48568557402 -0.155770226142 -1290.60113369996 -0.115448125940 -1290.60696870915 -0.005835009184 -1290.60980329875 -0.002834589602 -1290.61007186427 -0.000268565519 -1290.61012525557 -0.000053391303 -1290.61013034702 -0.000005091444 -1290.61008304499 0.000047302021 -1290.61008344457 -0.000000399575 -1290.61008339726 0.000000047313 -1290.61008374264 -0.000000345384 -1290.61008376510 -0.000000022465 -1290.61008376582 -0.000000000712 -1290.61008376590 -0.000000000083 -1290.61008376593 -0.000000000032 -1290.61008377 18 1.287285149038e+03 -5.061884617690e+03 1.473729820142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 4160749568 MDV= 4049954934 LenX= 4049954934 LenY= 4049924909 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08401727e-01 -4.02226447e-01 5.20540351e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.023493793 -0.016527306 0.068050990 -0.025378751 -0.027561531 -0.064101000 0.007502507 0.009399513 -0.002514038 -0.007170730 0.008312085 0.002205974 -0.002115303 -0.000327329 -0.001106839 0.002989400 -0.001284215 0.000302578 0.001386672 -0.010925570 -0.007343028 0.011875464 0.003694092 -0.007940776 -0.008851813 0.000363298 0.013209909 -0.003472291 -0.013792116 0.003669961 0.014158522 0.005379784 -0.012207931 -0.007450617 0.020528022 -0.000941264 0.012982545 0.017684643 0.001605036 -0.018876873 0.007060120 0.007652903 -0.002413820 -0.005259572 -0.002255074 0.005394015 -0.000237821 -0.002891411 -0.004666444 0.000091976 0.004132955 0.000596027 -0.005916336 0.001140393 0.004423954 -0.002135093 -0.006212618 0.001837930 0.007164658 -0.002617855 0.000232922 0.006564748 0.004351217 -0.006477109 -0.002276051 0.003809917 0.068050990 0.014733845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1290.63793821352 -1290.63797973756 -0.000041524032 -1290.63797974590 -0.000000008344 -1290.63797991970 -0.000000173797 -1290.63798001220 -0.000000092503 -1290.63798001761 -0.000000005411 -1290.63798001775 -0.000000000142 -1290.63798001778 -0.000000000027 -1290.63798001775 0.000000000027 -1290.63798002 9 1.286029545366e+03 -4.988787473788e+03 1.437806962536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 4160749568 MDV= 4049954934 LenX= 4049954934 LenY= 4049924909 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74117 1.22715 0.98032 1.00581 1.09502 0.94785 1.79336 1.80350 1.79474 0.21164 0.21031 0.21192 0.63072 0.75813 0.64163 0.49966 0.77359 0.61473 0.74117 1.22715 0.98032 1.00581 1.09498 0.94794 1.79428 1.79388 1.80344 0.21152 0.21208 0.21027 0.64204 0.62977 0.75870 0.52872 0.60211 0.75789 1.15981 0.83031 0.89527 0.74476 1.02951 0.86812 1.01261 0.19454 0.22466 0.04855 1.15981 0.83031 0.89528 0.74475 1.01300 1.01063 0.88660 0.18284 0.03366 0.25119 1.17450 0.81403 0.75656 0.56196 0.84206 0.80932 0.90392 0.03047 0.19025 -0.02895 1.17450 0.81403 0.75657 0.56218 0.84397 0.90941 0.80182 0.04007 -0.03260 0.18366 1.17436 0.81410 0.75438 0.50894 0.90900 0.81947 0.89497 0.14028 0.22020 -0.08247 1.17436 0.81409 0.75446 0.50861 0.90533 0.89889 0.81918 0.15297 -0.08321 0.20772 1.17438 0.81411 0.75521 0.51769 0.86421 0.81007 0.94573 -0.02461 0.16283 0.19259 1.17438 0.81411 0.75524 0.51764 0.86064 0.94888 0.81038 -0.01377 0.19358 0.15071 1.17445 0.81416 0.77077 0.49712 0.84096 0.77454 0.95896 0.14197 0.19247 0.16106 1.17445 0.81416 0.77077 0.49717 0.83606 0.96276 0.77569 0.14296 0.15840 0.19430 1.17446 0.81420 0.77223 0.48070 0.90931 0.79918 0.86574 0.17567 0.20200 0.10984 1.17446 0.81420 0.77223 0.48070 0.90489 0.86887 0.80043 0.17688 0.10687 0.20389 0.50759 0.23472 0.50766 0.23495 0.51106 0.24193 0.51104 0.24187 0.51505 0.23827 0.51505 0.23825 0.51480 0.23809 0.51480 0.23808 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S N N C C C C C C C C C C H H H H H H H H 0.058743 0.057942 -0.008147 -0.008057 -0.054114 -0.053601 -0.153227 -0.152402 -0.212204 -0.211781 -0.326462 -0.326733 -0.303338 -0.303422 0.257691 0.257387 0.247009 0.247083 0.246685 0.246706 0.247114 0.247128 0.00000 -2.14769102e-02 -4.27382972e-01 4.83633822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0546 -1.0863 1.2293 1.6414 -108.8147 -94.8145 -96.0926 8.5235 7.2019 8.3669 -8.9074 5.0927 3.8147 8.5235 7.2019 8.3669 -3.8620 45.3062 -86.5431 -8.5214 -28.1984 16.2199 16.2392 13.8951 -27.1324 1.1382 -4613.4177 -701.8075 -817.2749 98.9594 24.0027 -121.3122 119.0234 -170.8709 129.6595 -835.1260 -857.6253 -277.1798 164.3961 -48.7027 -25.2561 0 -1290.63798 6.032E-9 9.68E-6 -6.6224562,3.7863183,2.8361379,6.3370202,5.3544193,6.2205892 C01 [X(C10H8N2S2)] -0.0214769 -0.427383 0.4836338 @ -0.000014806 -0.000013375 0.000011916 -0.000006030 0.000011804 0.000000931 -0.000000072 0.000007821 0.000009241 0.000007086 0.000015826 0.000006825 0.000022725 0.000015524 -0.000013326 0.000028836 -0.000019806 0.000008613 -0.000004339 -0.000003714 0.000000384 -0.000004216 0.000003994 0.000001989 -0.000016266 -0.000007043 0.000014809 -0.000021997 0.000011635 -0.000009106 0.000006378 -0.000007218 0.000000010 -0.000013177 0.000001035 -0.000014937 0.000009781 -0.000003059 -0.000015258 0.000004729 -0.000020760 -0.000003930 -0.000004617 0.000002165 -0.000000509 0.000002000 -0.000001322 -0.000002418 -0.000000982 0.000002381 0.000001355 0.000005086 -0.000002983 -0.000002513 0.000000124 0.000002459 -0.000000003 0.000000779 0.000001128 0.000003147 -0.000000301 0.000000823 0.000004563 -0.000000721 0.000002685 -0.000001783 212.2503999999999 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22SSN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s2;s5;s6;s5;s6;s3s7;s4s8;s3s9;s4s10;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000075846 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.2503999999999 0 1 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22SSN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s2;s5;s6;s5;s6;s3s7;s4s8;s3s9;s4s10;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14261.inp" -scrdir="/scratch/" chk=000075846-Freq.chk nprocshared=8 mem=31GB #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 000075846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000105 0.000043 0.104793 0.036825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.845247e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 974.3129731728 172 392 172 57 57 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 22 22 22 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 0 0 212.2503999999999 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22SSN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s2;s5;s6;s5;s6;s3s7;s4s8;s3s9;s4s10;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256104 0.000000 4.688545 5.757156 0.000000 5.756417 4.688596 7.987039 0.000000 1.847047 3.242503 2.844909 6.276224 0.000000 3.242286 1.847259 6.277188 2.844729 4.025366 0.000000 2.893167 3.364057 2.454806 6.017276 1.409991 3.948775 0.000000 3.364998 2.892894 6.001172 2.454716 3.938844 1.409987 3.986379 0.000000 2.777180 4.585837 2.453320 7.405711 1.416485 5.333179 2.438022 5.041212 0.000000 4.584324 2.777648 7.420018 2.453386 5.339901 1.416409 5.062476 2.438097 6.687537 0.000000 4.176411 4.758207 1.365760 6.972471 2.422799 5.222151 1.414593 5.114022 2.768271 6.253699 0.000000 4.758448 4.176236 6.958849 1.365796 5.214416 2.422712 5.120140 1.414514 6.231305 2.768418 6.075695 0.000000 4.100937 5.648519 1.365383 8.146588 2.427208 6.286341 2.770093 5.934798 1.414141 7.570288 2.324811 6.994503 0.000000 5.647134 4.101330 8.158580 1.365343 6.291314 2.427096 5.957213 2.770077 7.565379 1.414253 7.017667 2.324870 8.364812 0.000000 3.088120 2.764003 3.432333 5.366219 2.188759 3.258613 1.094434 3.571137 3.441601 4.193217 2.184489 4.664317 3.863745 5.133168 0.000000 2.766994 3.087992 5.333408 3.432040 3.237898 2.189031 3.556502 1.094403 4.160395 3.441787 4.641074 2.184098 5.096301 3.863684 3.448403 0.000000 2.899415 5.011868 3.427645 7.888390 2.201421 5.805345 3.444984 5.463416 1.094950 7.202085 3.862160 6.661804 2.178711 8.085567 4.371554 4.501465 0.000000 5.009656 2.900177 7.912654 3.427724 5.817034 2.201399 5.489436 3.445047 7.209893 1.094938 6.692068 3.862291 8.100298 2.178861 4.535617 4.371786 7.733932 0.000000 5.070250 5.273125 2.091281 7.125869 3.422455 5.600938 2.180931 5.564486 3.863548 6.444290 1.095644 6.380334 3.302206 7.124440 2.520271 5.260337 4.956929 6.827527 0.000000 5.273982 5.069972 7.101456 2.091302 5.588399 3.422404 5.564868 2.180906 6.413942 3.863687 6.371831 1.095636 7.090531 3.302229 5.278925 2.519801 6.789305 4.957051 6.701180 0.000000 4.956801 6.665435 2.092601 9.091590 3.427107 7.304421 3.865479 6.873471 2.179739 8.614162 3.303356 7.891459 1.095698 9.379055 4.958737 5.968858 2.509855 9.165697 4.175769 7.892129 0.000000 6.663598 4.957349 9.110857 2.092577 7.312540 3.427015 6.900657 3.865466 8.613006 2.179830 7.921846 3.303412 9.384637 1.095702 6.009664 4.958671 9.153527 2.510034 7.935014 4.175777 10.412602 0.000000 C10H8N2S2 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 0 0 212.2503999999999 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22SSN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s2;s5;s6;s5;s6;s3s7;s4s8;s3s9;s4s10;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0544049 0.2898434 0.2632268 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= 5886 NPrTT= 29236 LenC2= 5232 LenP2D= 16842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.83D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1290.41108657598 -1290.05299238117 0.358094194804 -1290.44244744600 -0.389455064823 -1290.59819664037 -0.155749194371 -1290.63253434239 -0.034337702027 -1290.63760596162 -0.005071619227 -1290.63809804208 -0.000492080458 -1290.63816089464 -0.000062852559 -1290.63817709559 -0.000016200952 -1290.63817829356 -0.000001197966 -1290.63792603459 0.000252258962 -1290.63792611292 -0.000000078327 -1290.63792607659 0.000000036329 -1290.63792647480 -0.000000398205 -1290.63792649286 -0.000000018063 -1290.63792649341 -0.000000000550 -1290.63792649352 -0.000000000116 -1290.63792649354 -0.000000000014 -1290.63792649355 -0.000000000017 -1290.63792649 19 1.286029746086e+03 -4.988787574052e+03 1.437806928299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383687. IVT= 110034 IEndB= 110034 NGot= 4160749568 MDV= 4049954654 LenX= 4049954654 LenY= 4049924629 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280415. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.50D-15 1.45D-09 XBig12= 5.05D+02 8.83D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.50D-15 1.45D-09 XBig12= 1.12D+02 2.54D+00. 66 vectors produced by pass 2 Test12= 9.50D-15 1.45D-09 XBig12= 1.76D+00 2.98D-01. 66 vectors produced by pass 3 Test12= 9.50D-15 1.45D-09 XBig12= 2.17D-03 7.04D-03. 56 vectors produced by pass 4 Test12= 9.50D-15 1.45D-09 XBig12= 3.68D-07 9.29D-05. 12 vectors produced by pass 5 Test12= 9.50D-15 1.45D-09 XBig12= 6.35D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 9.50D-15 1.45D-09 XBig12= 1.26D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.201 -0.419 127.485 -22.822 0.153 118.029 411.167 -1.304 275.021 -80.151 0.464 267.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT657.200S Fri Jun 9 13:13:07 2017 -88.14619 -88.14619 -14.01202 -14.01199 -9.97714 -9.97713 -9.95468 -9.95467 -9.95365 -9.95364 -9.94015 -9.94013 -9.93595 -9.93590 -7.74542 -7.74541 -5.77002 -5.76998 -5.76384 -5.76383 -5.75385 -5.75385 -0.88054 -0.88026 -0.79327 -0.77126 -0.71536 -0.71159 -0.71086 -0.65720 -0.59400 -0.59112 -0.57404 -0.55623 -0.48471 -0.46785 -0.45937 -0.45467 -0.43934 -0.43503 -0.40467 -0.40391 -0.38652 -0.37673 -0.37499 -0.35453 -0.34655 -0.34484 -0.32187 -0.30478 -0.30338 -0.25917 -0.25729 -0.23470 -0.23235 -0.21648 -0.21608 -0.13563 -0.07608 -0.07480 -0.06993 -0.06595 -0.01426 -0.00985 0.06426 0.06430 0.09553 0.10346 0.12246 0.13165 0.13215 0.13631 0.13763 0.14000 0.16128 0.16132 0.18844 0.18900 0.19420 0.23100 0.24081 0.25662 0.25947 0.26298 0.27276 0.28091 0.28921 0.31004 0.31174 0.31701 0.32004 0.32458 0.34217 0.35011 0.35181 0.35855 0.36373 0.36835 0.36860 0.39574 0.39651 0.40981 0.41136 0.41681 0.42608 0.43443 0.44672 0.45467 0.48023 0.49066 0.49741 0.49794 0.56133 0.57040 0.57767 0.58603 0.59407 0.59828 0.60915 0.61956 0.62300 0.62313 0.65643 0.65888 0.68583 0.70126 0.70949 0.71662 0.81482 0.83846 0.84662 0.86828 0.91189 0.91222 0.92416 0.92886 0.94720 0.95592 0.98228 0.99129 1.11121 1.11823 1.15140 1.17554 1.25841 1.28216 1.31527 1.32711 1.45523 1.47798 5.06400 5.08153 5.10036 5.10746 5.15249 5.21589 7.38556 7.40755 22.27377 22.28468 22.48152 22.48414 22.53398 22.53813 22.62648 22.63719 22.68894 22.69086 31.49397 31.49581 191.63915 191.64196 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 21 22 S S N N C C C C C C C C C C H H H H H H H H 0.058652 0.057871 -0.008065 -0.008006 -0.054009 -0.053507 -0.153188 -0.152398 -0.212213 -0.211729 -0.326519 -0.326784 -0.303457 -0.303482 0.257706 0.257393 0.247036 0.247081 0.246667 0.246689 0.247131 0.247131 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S N N C C C C C C C C C C 0.058652 0.057871 -0.008065 -0.008006 -0.054009 -0.053507 0.104518 0.104995 0.034823 0.035352 -0.079852 -0.080094 -0.056327 -0.056351 0.00000 -3.24915322e-03 6.45608151e-01 -2.94140195e-03 2.26200752e+02 -4.19061820e-01 1.27485234e+02 -2.28221925e+01 1.52769152e-01 1.18028743e+02 -17.6822 -12.4529 -0.0017 -0.0012 0.0006 6.9332 8.3691 21.7945 25.1308 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 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