Gaussian 09 GINC-KIMIK2029 CBGUSER 000075122 EM64L-G09RevD.01 10-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 264.3034999999999 0 1 AuxInfo=1/0/N:11,15,9,14,8,10,12,13,16,6,7,5,4,1,2,3/CRV:7.3,8.3,9.3,10.2,11.2,12.1/rA:30SSSOO1N2N2CCCCC3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s8;s9;s1s2s6;s2s3s7;s4;s14;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31669.inp" -scrdir="/scratch/" chk=000075122.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 000075122 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 32 32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 14 14 14 15 15 15 10 12 12 13 13 16 14 16 16 7 12 13 9 10 17 18 11 19 20 21 22 23 24 25 15 26 27 28 29 30 1.817 1.7661 1.7042 1.7152 1.7456 1.7755 1.432 1.3678 1.2259 1.384 1.3054 1.3158 1.531 1.5286 1.0974 1.0975 1.5212 1.0963 1.0949 1.0958 1.0956 1.0945 1.0947 1.0947 1.5138 1.0957 1.0957 1.0936 1.0951 1.095 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 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 10 12 13 14 7 6 9 9 9 10 10 17 8 8 8 11 11 19 1 1 1 8 8 21 9 9 9 23 23 24 1 1 2 2 2 3 4 4 4 15 15 26 14 14 14 28 28 29 3 3 4 1 2 3 4 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 12 13 16 16 12 13 10 17 18 17 18 18 11 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 2 6 6 3 7 7 15 26 27 26 27 27 28 29 30 29 30 30 4 5 5 99.801 86.3531 99.9829 115.8479 110.99 111.7763 113.691 109.6951 108.9724 109.787 108.0516 106.3682 111.3138 109.7996 110.9304 109.0739 108.2808 107.3344 112.9982 109.1595 108.8259 109.1916 108.5913 107.9503 110.2547 111.0312 110.9839 108.0439 108.0971 108.3233 122.605 121.2871 116.1079 123.2066 114.7727 122.0207 109.0108 109.4578 109.4307 109.754 109.7322 109.4407 110.9684 110.5827 110.5995 108.8557 108.856 106.8646 114.2962 121.39 124.3116 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|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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 12 12 12 10 10 13 13 12 12 16 16 13 13 16 16 16 14 14 12 7 7 6 6 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 4 4 4 26 26 26 27 27 27 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 12 12 12 12 13 13 13 13 16 16 14 14 14 16 16 7 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 8 21 22 2 6 1 6 3 7 2 7 4 5 15 26 27 3 5 13 1 2 2 3 11 19 20 11 19 20 11 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 179.9989 58.2955 -59.2957 179.9669 0.0014 -179.9653 0.0019 179.9478 -0.0096 -149.9571 29.9972 60.5215 -119.9975 -179.9968 -59.9402 59.9894 179.4608 -0.0029 -0.0128 179.9733 0.0057 0.0147 -179.9432 -175.8537 -54.971 63.5015 60.799 -178.3183 -59.8459 -55.2778 65.6049 -175.9227 -61.9154 59.7699 177.2458 61.3818 -176.9329 -59.4571 176.9923 -61.3224 56.1534 179.9552 60.2454 -60.2991 58.6478 -61.0619 178.3936 -57.8547 -177.5645 61.891 -179.9595 -59.0542 59.1236 60.1669 -178.9278 -60.75 -60.1321 60.7732 178.951 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|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-06 150 180 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 30 30 30 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= 9316 NPrTT= 44926 LenC2= 7416 LenP2D= 22198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.99D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00322 0.00363 0.00442 0.00485 0.00564 0.00768 0.00941 0.01790 0.01933 0.02035 0.02232 0.02736 0.03402 0.03601 0.04810 0.04868 0.05024 0.05115 0.05195 0.05432 0.05537 0.05567 0.05591 0.05665 0.05854 0.08310 0.08672 0.09171 0.11056 0.11327 0.12198 0.12532 0.13527 0.13585 0.15593 0.15978 0.15997 0.16003 0.16013 0.16037 0.16429 0.17802 0.21902 0.21996 0.22090 0.22200 0.24059 0.24525 0.24923 0.25027 0.25111 0.25676 0.26211 0.27899 0.28533 0.29412 0.29499 0.29819 0.30545 0.30999 0.31367 0.32968 0.33973 0.34014 0.34125 0.34146 0.34163 0.34195 0.34215 0.34235 0.34246 0.34272 0.34292 0.34309 0.34404 0.35176 0.37193 0.40038 0.47759 0.48544 0.58032 0.60638 0.88855 RFO step: Lambda=-8.28716130D-08. 1 2 0.00068008 0.00000033 0.00000025 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.62552 3.37792 3.44919 3.48386 3.41208 3.55124 2.85470 2.59567 2.34550 2.65636 2.53660 2.50994 2.92338 2.90043 2.09438 2.09735 2.91659 2.09502 2.09365 2.08206 2.08051 2.08793 2.09089 2.09055 2.87666 2.08711 2.08678 2.08868 2.08408 2.08442 1.73114 1.47075 1.78922 2.02063 1.97179 1.98258 2.00360 1.91830 1.89991 1.91993 1.86213 1.85309 1.95926 1.90389 1.91515 1.91579 1.91195 1.85487 1.90524 1.85933 1.85138 1.96912 1.96998 1.90184 1.94187 1.93889 1.93908 1.88106 1.88049 1.87974 2.10579 2.17424 2.00315 2.12429 1.99646 2.16120 1.85407 1.87995 1.87850 1.97317 1.97208 1.90102 1.90999 1.93646 1.93822 1.89158 1.89126 1.89515 1.94640 2.11149 2.22529 -3.04566 1.10639 -0.91821 -3.12957 0.00992 -3.13613 0.00738 -3.09829 -0.00811 -1.50046 1.69750 0.03716 -3.10920 3.13749 -1.02672 1.02057 -3.12687 0.01987 -0.00128 3.13829 -0.00530 0.00720 3.09615 -3.07540 -0.94805 1.07740 1.03275 -3.12308 -1.09763 -0.99006 1.13730 -3.12044 -1.12900 0.93455 3.10002 1.04517 3.10872 -1.00900 3.04792 -1.17171 0.99376 3.13578 1.04001 -1.05223 1.01521 -1.08055 3.11039 -1.01521 -3.11098 1.07997 -3.14034 -1.05385 1.05566 1.08472 -3.11199 -1.00247 -1.08457 1.00191 3.11143 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00006 0.00002 -0.00008 0.00011 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 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 0.00001 -0.00003 -0.00002 0.00003 -0.00005 -0.00008 0.00004 -0.00005 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00012 -0.00013 0.00001 0.00085 0.00080 0.00080 -0.00018 -0.00018 -0.00006 -0.00005 -0.00014 0.00010 0.00102 0.00075 -0.00101 -0.00092 -0.00011 -0.00011 -0.00011 -0.00010 -0.00019 0.00008 0.00001 0.00000 -0.00013 0.00012 -0.00016 -0.00017 -0.00018 -0.00015 -0.00016 -0.00016 -0.00014 -0.00015 -0.00015 -0.00024 -0.00017 -0.00018 -0.00025 -0.00019 -0.00020 -0.00027 -0.00021 -0.00022 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 0.00004 0.00004 0.00003 -0.00016 0.00009 0.00007 -0.00004 0.00004 -0.00028 -0.00001 -0.00023 0.00015 0.00002 -0.00001 0.00009 -0.00001 0.00005 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00014 0.00003 0.00006 0.00006 0.00005 -0.00003 -0.00008 0.00004 0.00004 -0.00008 0.00006 0.00002 0.00008 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00008 0.00009 -0.00004 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00005 0.00008 0.00000 -0.00009 0.00001 0.00001 -0.00009 0.00007 0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00020 -0.00015 -0.00005 -0.00064 -0.00054 -0.00051 -0.00063 0.00030 0.00037 -0.00047 0.00017 0.00001 -0.00021 -0.00004 0.00000 -0.00018 0.00137 0.00147 0.00139 -0.00016 0.00004 -0.00081 -0.00006 0.00082 0.00044 0.00028 -0.00029 -0.00028 -0.00030 -0.00016 -0.00015 -0.00018 -0.00023 -0.00022 -0.00024 0.00007 0.00002 -0.00003 0.00001 -0.00004 -0.00009 0.00002 -0.00003 -0.00008 -0.00002 -0.00001 0.00002 -0.00005 -0.00005 -0.00002 -0.00002 -0.00001 0.00002 0.00021 0.00018 0.00020 0.00015 0.00012 0.00014 0.00011 0.00008 0.00011 -0.00016 0.00006 0.00006 -0.00002 -0.00001 -0.00036 0.00003 -0.00028 0.00018 0.00001 -0.00001 0.00009 -0.00002 0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00010 0.00003 0.00011 0.00010 0.00006 -0.00003 -0.00007 0.00004 0.00007 -0.00009 0.00007 0.00000 0.00008 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00006 0.00006 -0.00005 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00005 0.00008 -0.00001 -0.00007 0.00002 0.00000 -0.00011 0.00008 0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00032 -0.00027 -0.00004 0.00021 0.00025 0.00029 -0.00081 0.00011 0.00031 -0.00053 0.00002 0.00011 0.00080 0.00071 -0.00101 -0.00110 0.00126 0.00136 0.00128 -0.00026 -0.00015 -0.00073 -0.00005 0.00082 0.00031 0.00040 -0.00045 -0.00045 -0.00048 -0.00031 -0.00031 -0.00034 -0.00037 -0.00037 -0.00039 -0.00017 -0.00015 -0.00022 -0.00024 -0.00023 -0.00029 -0.00025 -0.00024 -0.00030 0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00026 0.00023 0.00024 0.00021 0.00018 0.00019 0.00015 0.00012 0.00013 3.62537 3.37798 3.44925 3.48384 3.41207 3.55088 2.85473 2.59540 2.34568 2.65636 2.53659 2.51002 2.92336 2.90047 2.09438 2.09733 2.91656 2.09502 2.09366 2.08205 2.08051 2.08793 2.09087 2.09053 2.87663 2.08710 2.08677 2.08867 2.08406 2.08440 1.73124 1.47078 1.78933 2.02073 1.97185 1.98255 2.00353 1.91834 1.89998 1.91984 1.86219 1.85309 1.95935 1.90389 1.91512 1.91574 1.91194 1.85486 1.90524 1.85937 1.85139 1.96906 1.97004 1.90179 1.94189 1.93887 1.93908 1.88105 1.88050 1.87974 2.10581 2.17427 2.00310 2.12437 1.99645 2.16113 1.85409 1.87994 1.87840 1.97325 1.97210 1.90101 1.90999 1.93643 1.93822 1.89158 1.89128 1.89518 1.94672 2.11122 2.22524 -3.04545 1.10664 -0.91792 -3.13038 0.01003 -3.13582 0.00685 -3.09826 -0.00800 -1.49966 1.69821 0.03615 -3.11030 3.13875 -1.02537 1.02186 -3.12713 0.01972 -0.00201 3.13823 -0.00448 0.00751 3.09655 -3.07585 -0.94850 1.07692 1.03244 -3.12339 -1.09797 -0.99042 1.13693 -3.12084 -1.12917 0.93440 3.09980 1.04492 3.10849 -1.00929 3.04767 -1.17195 0.99346 3.13577 1.04001 -1.05221 1.01519 -1.08057 3.11039 -1.01519 -3.11095 1.08001 -3.14008 -1.05363 1.05590 1.08492 -3.11181 -1.00228 -1.08442 1.00203 3.11156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000017 0.002896 0.000680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.338009e-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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 14 14 14 15 15 15 10 12 12 13 13 16 14 16 16 7 12 13 9 10 17 18 11 19 20 21 22 23 24 25 15 26 27 28 29 30 1.9185 1.7875 1.8252 1.8436 1.8056 1.8792 1.5106 1.3736 1.2412 1.4057 1.3423 1.3282 1.547 1.5348 1.1083 1.1099 1.5434 1.1086 1.1079 1.1018 1.101 1.1049 1.1065 1.1063 1.5223 1.1045 1.1043 1.1053 1.1028 1.103 -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 = -0.0001|-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|-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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 10 12 13 14 7 6 9 9 9 10 10 17 8 8 8 11 11 19 1 1 1 8 8 21 9 9 9 23 23 24 1 1 2 2 2 3 4 4 4 15 15 26 14 14 14 28 28 29 3 3 4 1 2 3 4 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 12 13 16 16 12 13 10 17 18 17 18 18 11 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 2 6 6 3 7 7 15 26 27 26 27 27 28 29 30 29 30 30 4 5 5 99.187 84.2676 102.5147 115.7737 112.9753 113.5936 114.7977 109.9105 108.8571 110.004 106.692 106.1743 112.2575 109.085 109.7298 109.7664 109.5469 106.276 109.1624 106.5319 106.0764 112.822 112.8713 108.9674 111.261 111.0903 111.1012 107.7766 107.7442 107.7011 120.6528 124.575 114.7721 121.7128 114.3888 123.8277 106.2304 107.713 107.6302 113.0543 112.9918 108.9206 109.4346 110.9512 111.052 108.3798 108.3615 108.584 111.5205 120.9793 127.4995 -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|-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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 12 12 12 10 10 13 13 12 12 16 16 13 13 16 16 16 14 14 12 7 7 6 6 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 4 4 4 26 26 26 27 27 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 10 10 10 12 12 12 12 13 13 13 13 16 16 14 14 14 16 16 7 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 8 21 22 2 6 1 6 3 7 2 7 4 5 15 26 27 3 5 13 1 2 2 3 11 19 20 11 19 20 11 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 28 29 -174.5035 63.3915 -52.6094 -179.3112 0.5682 -179.6868 0.4226 -177.5187 -0.4644 -85.9702 97.2597 2.1293 -178.1438 179.7649 -58.8269 58.4746 -179.1564 1.1387 -0.0734 179.8107 -0.3037 0.4128 177.3961 -176.2076 -54.3192 61.7303 59.1724 -178.9392 -62.8898 -56.7261 65.1623 -178.7883 -64.6872 53.5458 177.618 59.8836 178.1166 -57.8113 174.633 -67.1341 56.9381 179.6667 59.588 -60.2883 58.1675 -61.9112 178.2125 -58.1672 -178.2458 61.8778 -179.9281 -60.3813 60.4851 62.1496 -178.3036 -57.4372 -62.1414 57.4054 -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|-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 0 0 0 0 0 0 0 0 264.3034999999999 AuxInfo=1/0/N:11,15,9,14,8,10,12,13,16,6,7,5,4,1,2,3/CRV:7.3,8.3,9.3,10.2,11.2,12.1/rA:30SSSOO1N2N2CCCCC3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s8;s9;s1s2s6;s2s3s7;s4;s14;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.044166 0.000000 5.795105 3.044391 0.000000 6.442683 4.432734 2.649878 0.000000 7.495249 5.309396 2.631142 2.294370 0.000000 2.686514 2.562478 3.903281 4.248990 5.003197 0.000000 3.903451 2.562179 2.685913 3.133595 3.642781 1.384017 0.000000 2.794313 5.733100 8.143373 8.307861 9.315164 4.363311 5.745612 0.000000 3.270843 6.192191 8.759210 9.315918 10.130284 5.168459 6.517745 1.531008 0.000000 1.816961 4.401105 6.641842 6.843120 7.796854 2.834776 4.217081 1.528586 2.561489 0.000000 4.679166 7.658189 10.266623 10.726604 11.597467 6.630312 7.994047 2.520171 1.521244 3.899336 0.000000 1.766058 1.704227 4.069594 4.820859 5.749273 1.305356 2.216698 4.156461 4.776400 2.740945 6.255319 0.000000 4.089328 1.715209 1.745562 3.061815 3.637283 2.235654 1.315835 6.399749 7.037394 4.903981 8.538177 2.339758 0.000000 7.453899 5.764299 3.982879 1.431982 2.697323 5.160152 4.141215 8.996385 10.126535 7.586103 11.476857 5.917227 4.364988 0.000000 7.589560 6.239028 5.029079 2.398833 4.187279 5.616684 4.882076 8.961304 10.220515 7.672312 11.475903 6.267826 5.129150 1.513794 0.000000 6.585321 4.291667 1.775538 1.367787 1.225923 4.253798 2.914037 8.569327 9.410113 7.050629 10.880238 4.842928 2.697049 2.372612 3.666710 0.000000 3.003547 5.957274 8.491975 8.512904 9.752273 4.843207 6.206892 1.097440 2.163528 2.162573 2.769178 4.490629 6.759767 9.191337 8.990934 8.914188 0.000000 3.744453 6.535854 8.709081 8.664493 9.608650 4.823913 6.167485 1.097495 2.154307 2.140273 2.714276 4.880381 6.989137 9.206039 9.145983 8.953294 1.757189 0.000000 3.586162 6.240028 8.606073 9.303154 9.872914 5.064555 6.345569 2.163978 1.096255 2.774661 2.146138 4.821132 6.928992 10.111730 10.353786 9.257651 3.069999 2.522012 0.000000 2.893811 5.728705 8.485867 9.251067 10.108042 5.174369 6.478454 2.177231 1.094864 2.856691 2.134899 4.522171 6.796139 10.182184 10.292543 9.314858 2.510974 3.071454 1.765143 0.000000 2.410201 4.540167 6.491325 6.851155 7.487542 2.688030 3.987777 2.153752 2.800978 1.095812 4.178830 2.888484 4.803427 7.577532 7.852907 6.879469 3.062805 2.468077 2.566550 3.213960 0.000000 2.405530 4.542512 6.498879 6.282516 7.413724 2.699346 3.999132 2.145901 3.488233 1.095640 4.661845 2.892677 4.811068 6.881886 6.835889 6.660890 2.472784 2.424787 3.761038 3.847051 1.772364 0.000000 5.280980 8.146988 10.796301 11.468128 12.228092 7.301405 8.630543 3.471700 2.159833 4.711032 1.094480 6.852400 9.099845 12.285400 12.359941 11.528548 3.768432 3.724538 2.474077 2.456177 4.868623 5.577795 0.000000 5.308853 8.271437 10.708789 11.002428 11.820683 6.937081 8.293422 2.781308 2.169769 4.188242 1.094719 6.755964 8.979330 11.640967 11.627453 11.175385 3.139152 2.520389 2.501323 3.056789 4.345992 4.812943 1.771592 0.000000 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5.694735 0.000000 5.376065 8.477997 11.055492 10.941478 13.032088 7.179216 8.572584 2.829728 2.198927 4.249880 1.106450 6.885737 9.262587 11.738449 10.853136 11.793746 3.171169 2.582077 2.550684 3.107534 4.480065 4.931033 1.786472 0.000000 4.859897 7.965202 10.820921 10.463384 12.625950 7.155054 8.550328 2.835338 2.198931 4.292378 1.106273 6.574055 9.033001 11.154550 10.182833 11.401151 2.627285 3.138279 3.110128 2.546846 4.846196 4.984243 1.785960 1.786732 0.000000 7.434181 5.177164 4.450471 2.125344 2.752281 6.309790 5.591782 9.661411 10.648443 8.481997 11.916433 6.194196 4.844998 1.104452 2.203150 2.694886 9.405916 10.291423 11.017178 10.239022 8.914881 7.923701 12.660993 12.451967 11.760956 0.000000 7.637831 5.647291 4.437201 2.124134 2.759245 6.007435 5.180433 9.553402 10.699030 8.307069 11.980561 6.267796 4.804865 1.104277 2.202250 2.690968 9.378547 10.012439 10.995078 10.466261 8.665708 7.580870 12.809328 12.370014 11.896035 1.797272 0.000000 7.223166 5.990301 6.102373 3.400036 4.944464 6.427054 6.128019 8.877685 10.074084 7.937159 11.145186 6.367237 5.830442 2.158376 1.105283 4.565786 8.419465 9.372595 10.611295 9.817925 8.592057 7.195510 12.020074 11.567891 10.836814 2.554139 2.553080 0.000000 5.914662 4.920578 5.144484 2.675457 4.701149 4.806844 4.574975 7.453851 8.709827 6.403944 9.854077 4.950219 4.547996 2.175812 1.102849 3.974998 7.131956 7.879453 9.153713 8.559053 6.982809 5.597346 10.754730 10.204052 9.667690 3.115169 2.545381 1.790708 0.000000 5.648831 4.375223 5.157667 2.677914 4.699413 5.178230 5.034982 7.589456 8.646137 6.627050 9.774329 4.856452 4.591118 2.177215 1.103028 3.979684 7.165548 8.227999 9.178778 8.278990 7.287642 6.050488 10.576408 10.300939 9.499346 2.548233 3.115548 1.790647 1.791177 0.000000 0.8560539 0.1391025 0.1287338 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 44926 LenC2= 7432 LenP2D= 22111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.49D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 195 195 195 195 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1803.95574473006 -1803.40942861503 0.546316115022 -1804.18697536872 -0.777546753689 -1804.17287295111 0.014102417611 -1804.32502430999 -0.152151358880 -1804.37994383345 -0.054919523458 -1804.38279492089 -0.002851087441 -1804.38338035749 -0.000585436602 -1804.38344370678 -0.000063349288 -1804.38344652807 -0.000002821289 -1804.38350726468 -0.000060736610 -1804.38350608832 0.000001176354 -1804.38350759387 -0.000001505545 -1804.38350756590 0.000000027972 -1804.38350761645 -0.000000050556 -1804.38350761719 -0.000000000739 -1804.38350761725 -0.000000000055 -1804.38350761729 -0.000000000039 -1804.38350761727 0.000000000020 -1804.38350762 19 1.799927308498e+03 -7.125160807854e+03 2.089212987207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.69281747e-01 -9.29522623e-01 8.15171924e-01 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 16 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011532832 0.019887273 0.025480759 0.002062480 0.052525499 0.059223760 -0.005983837 0.043346875 0.017363587 0.017354368 0.021982288 0.021522691 -0.021130746 0.002024636 -0.021506015 -0.009118636 -0.023818074 -0.025736339 -0.008517605 -0.014056697 -0.021699850 -0.001359392 0.009658713 0.006775080 0.002081662 -0.003176717 0.000433579 0.005433309 -0.025069345 -0.021971616 0.004826394 0.001656109 -0.001019207 0.049422565 -0.018127648 -0.000886221 -0.022722175 -0.012168154 -0.017015313 -0.013336419 -0.029506787 -0.008763132 0.006687270 0.003850566 0.008079225 -0.003717793 -0.025437721 -0.007662231 0.002040386 -0.003117821 0.006531483 -0.001112079 -0.004748687 -0.004906052 -0.003281285 0.003987467 -0.006116294 -0.004149708 0.006111421 0.004435745 -0.003939022 0.002580500 -0.003226152 -0.006573041 -0.001011065 0.000071192 0.006411675 0.003755576 -0.000856746 0.002322472 -0.005517335 -0.004522970 0.002495544 -0.003295574 0.006085157 -0.005998668 0.003367678 -0.004244817 -0.000329989 0.001242994 -0.007780161 -0.003479834 -0.004484284 -0.002882663 0.005627366 -0.002826426 -0.000761913 -0.003548092 0.000384737 0.005555432 0.059223760 0.015504874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1804.42065320414 -1804.42068350981 -0.000030305666 -1804.42068138480 0.000002125008 -1804.42068404451 -0.000002659713 -1804.42068411672 -0.000000072209 -1804.42068414672 -0.000000029993 -1804.42068414886 -0.000000002140 -1804.42068414900 -0.000000000144 -1804.42068414900 -0.000000000001 -1804.42068414904 -0.000000000041 -1804.42068415 10 1.798451870593e+03 -7.074464790312e+03 2.064896527948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 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 -88.145742 -88.131310 -88.121691 -18.832791 -18.790336 -14.057093 -14.048867 -10.063730 -10.003736 -10.000850 -9.976849 -9.943803 -9.915325 -9.908373 -9.903845 -9.890822 -7.746550 -7.732113 -7.722756 -5.767875 -5.764574 -5.758056 -5.755877 -5.750061 -5.746251 -5.741015 -5.740300 -5.732390 -1.036244 -0.967303 -0.962773 -0.802978 -0.771414 -0.746389 -0.731452 -0.707870 -0.698428 -0.654230 -0.601481 -0.578732 -0.562280 -0.536199 -0.528186 -0.507007 -0.470142 -0.455041 -0.435889 -0.427898 -0.420362 -0.404199 -0.401064 -0.396673 -0.393503 -0.390229 -0.376469 -0.366527 -0.354451 -0.346232 -0.343062 -0.336156 -0.318454 -0.316459 -0.310689 -0.302703 -0.294532 -0.290594 -0.281705 -0.275722 -0.270879 -0.253930 -0.246390 -0.233207 -0.216469 -0.095400 -0.059458 -0.046754 -0.041504 -0.033440 -0.019196 -0.007216 0.007842 0.057838 0.079207 0.083036 0.087582 0.095219 0.100426 0.113934 0.127080 0.139081 0.143820 0.147462 0.149004 0.149474 0.168368 0.171342 0.176179 0.178380 0.185668 0.187469 0.194180 0.200151 0.216559 0.224821 0.234814 0.240163 0.247622 0.257562 0.259100 0.262666 0.277561 0.281500 0.284460 0.296738 0.304950 0.310932 0.319542 0.329383 0.333985 0.337454 0.339144 0.361184 0.362985 0.372973 0.398643 0.407581 0.422720 0.424008 0.447998 0.449020 0.469762 0.479826 0.487103 0.501255 0.508770 0.523985 0.531719 0.542400 0.550832 0.574832 0.582098 0.591951 0.603160 0.608185 0.616309 0.631482 0.666432 0.695131 0.700948 0.710776 0.749802 0.768335 0.777801 0.804318 0.825071 0.837159 0.850761 0.861931 0.883475 0.912907 0.934389 0.941530 0.965547 0.977542 0.990248 1.018681 1.031702 1.049577 1.051612 1.067944 1.074766 1.082789 1.097157 1.110875 1.150909 1.167606 1.204024 1.236753 1.245377 1.300527 1.384036 1.454090 1.601799 1.675763 5.064357 5.064727 5.090605 5.101164 5.107310 5.126257 5.152322 5.170027 5.255331 7.306815 7.450910 7.485990 22.328931 22.388790 22.429423 22.466984 22.480893 22.572782 22.601502 22.629692 22.651996 31.406857 31.504077 41.473123 41.488008 191.545520 191.711417 191.759127 121.095921 121.095892 121.096025 29.115777 29.116981 22.047017 22.047087 15.957683 15.954526 15.954256 15.959897 15.957179 15.957980 15.956423 15.958989 15.957724 18.392992 18.393043 18.392700 17.456230 17.460003 17.471295 17.452419 17.461457 17.452010 17.473946 17.461503 17.472748 2.518956 1.951072 2.808302 2.017196 2.080864 1.674390 1.838395 1.897197 2.023849 1.693323 1.721930 1.512059 1.962695 1.506568 1.671198 1.764330 1.700595 1.190391 1.263298 2.118764 1.328308 1.469192 1.485441 1.352419 1.671329 1.374986 1.527485 1.205523 1.466182 1.602120 1.358409 1.233044 1.860101 1.644013 1.371373 1.500039 1.327718 1.331167 2.155048 1.998238 1.939506 2.312194 2.102254 2.177374 1.947393 2.019773 2.393542 2.193785 2.222352 2.469716 2.306217 2.510830 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0.91694 0.78620 0.85679 0.86162 1.10193 -0.00492 0.20495 0.22676 1.17429 0.81424 0.72234 0.62852 0.85111 0.88917 0.91896 0.03391 0.13442 0.19831 1.17430 0.81433 0.72519 0.60465 0.85831 0.87925 0.91553 0.04948 0.13425 0.17848 1.17440 0.81412 0.72618 0.78219 0.88199 0.92587 0.80924 0.12066 0.26734 0.12774 1.17426 0.81438 0.72482 0.68650 0.87663 0.90877 0.91635 0.14953 0.21125 0.21851 1.17463 0.81400 0.78857 0.61926 0.87003 0.81410 0.84560 0.13067 0.27413 0.11255 1.17459 0.81394 0.77605 0.64356 0.87034 0.84980 0.80802 0.09019 0.23589 0.23112 1.17448 0.81421 0.75452 0.60886 0.87659 0.73702 0.95067 0.09482 0.04563 0.17639 1.17421 0.81437 0.72639 0.68585 0.89760 0.89114 0.93635 0.16217 0.15742 0.22213 1.17464 0.81414 0.80587 0.34739 0.85928 0.82226 0.76328 0.06806 0.12532 0.17918 0.51080 0.27469 0.50978 0.27383 0.51308 0.28716 0.51348 0.27381 0.50818 0.20841 0.50799 0.19310 0.51073 0.26696 0.51041 0.28108 0.51044 0.27814 0.51251 0.24935 0.51232 0.24652 0.50597 0.27747 0.50766 0.25225 0.50794 0.25653 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 23 24 25 26 27 28 29 30 S S S O O N N C C C C C C C C C H H H H H H H H H H H H H H 0.269600 0.339377 0.325660 -0.217092 -0.187799 -0.021776 0.059677 -0.365283 -0.333771 -0.629720 -0.681012 -0.443535 -0.493509 -0.233178 -0.667622 0.040578 0.214515 0.216388 0.199760 0.212714 0.283405 0.298911 0.222313 0.208508 0.211415 0.238146 0.241156 0.216558 0.240090 0.235526 0.00000 1.26324807e+00 -1.45618422e+00 9.46639932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2109 -3.7013 2.4061 5.4588 -113.1856 -112.4513 -122.9063 10.8156 -9.3142 0.4445 2.9955 3.7297 -6.7252 10.8156 -9.3142 0.4445 165.8582 -64.1639 47.8028 -10.6054 -93.4883 20.5478 6.9349 -22.1136 12.2505 4.9299 -9561.4801 -1278.6066 -632.9495 627.5259 -222.3490 383.5711 115.8542 -91.9101 141.0172 -1670.6464 -1589.9214 -311.4106 41.8491 -44.8177 117.4929 0 -1804.4206841 5.173E-9 3.499E-5 2.2270641,2.7729627,-5.0000268,8.0411346,-6.9248965,0.3304932 C01 [X(C9H14N2O2S3)] 1.2632481 -1.4561842 0.9466399 @ 0.000020798 -0.000027241 -0.000029161 -0.000019380 -0.000030595 0.000008878 -0.000064472 -0.000032795 0.000006733 -0.000073457 0.000068523 -0.000043227 -0.000113535 0.000011780 0.000026603 -0.000042450 -0.000041975 0.000023876 0.000004025 0.000011395 -0.000023365 0.000024685 -0.000004925 -0.000011085 0.000003916 -0.000017700 -0.000009440 -0.000014326 0.000008093 0.000036456 -0.000001526 0.000008716 0.000004232 0.000045645 0.000057708 -0.000004362 0.000000270 0.000029148 0.000037548 0.000009036 -0.000030928 0.000027358 0.000004728 -0.000001367 0.000004893 0.000236024 -0.000030555 -0.000018694 -0.000007905 0.000004489 -0.000011084 -0.000001151 0.000008874 0.000007744 0.000002885 0.000000825 0.000004925 0.000001186 -0.000001921 -0.000000481 0.000000735 -0.000000391 0.000003474 -0.000000590 0.000009924 -0.000000889 -0.000002785 -0.000006585 -0.000003613 -0.000006601 0.000007078 0.000004264 0.000001683 0.000006176 -0.000012453 -0.000001409 -0.000002344 -0.000010469 0.000008352 0.000003759 -0.000001515 0.000006424 -0.000003704 -0.000008970 -0.000009648 0.000002816 0.000001224 -0.000011158 -0.000006278 -0.000009402 264.3034999999999 AuxInfo=1/0/N:11,15,9,14,8,10,12,13,16,6,7,5,4,1,2,3/CRV:7.3,8.3,9.3,10.2,11.2,12.1/rA:30SSSOO1N2N2CCCCC3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s8;s9;s1s2s6;s2s3s7;s4;s14;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000075122 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H14N2O2S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.3034999999999 0 1 AuxInfo=1/0/N:11,15,9,14,8,10,12,13,16,6,7,5,4,1,2,3/CRV:7.3,8.3,9.3,10.2,11.2,12.1/rA:30SSSOO1N2N2CCCCC3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s8;s9;s1s2s6;s2s3s7;s4;s14;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32506.inp" -scrdir="/scratch/" chk=000075122-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 000075122 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 32 32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000232 0.000045 0.094213 0.031256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.384482e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1406.6957334226 212 476 212 73 73 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 30 30 30 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 0 0 0 0 0 0 0 0 264.3034999999999 AuxInfo=1/0/N:11,15,9,14,8,10,12,13,16,6,7,5,4,1,2,3/CRV:7.3,8.3,9.3,10.2,11.2,12.1/rA:30SSSOO1N2N2CCCCC3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s8;s9;s1s2s6;s2s3s7;s4;s14;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.139032 0.000000 5.988381 3.187247 0.000000 5.888006 3.563150 2.704074 0.000000 7.886933 5.102796 2.733725 2.345830 0.000000 2.778538 2.680756 4.019495 4.321709 6.062378 0.000000 4.011478 2.680508 2.773881 3.481317 4.876041 1.405684 0.000000 2.823065 5.870338 8.372608 8.119224 10.231476 4.488419 5.892978 0.000000 3.315944 6.367932 9.051636 9.091351 11.106240 5.355337 6.734220 1.546987 0.000000 1.918545 4.598562 6.891345 6.792066 8.821152 2.962521 4.366061 1.534840 2.596268 0.000000 4.718323 7.816967 10.563065 10.460918 12.542537 6.832829 8.226124 2.565919 1.543394 3.956733 0.000000 1.787519 1.825234 4.248015 4.403125 6.255597 1.342311 2.291455 4.200075 4.872247 2.823316 6.350144 0.000000 4.229181 1.843579 1.805593 2.816966 4.056275 2.287926 1.328201 6.567959 7.274768 5.093792 8.778017 2.461313 0.000000 6.863412 4.833700 4.130384 1.510641 2.811308 5.531197 4.832281 8.927152 10.001884 7.719482 11.275043 5.578091 4.297042 0.000000 6.298027 4.928584 5.096459 2.425858 4.289039 5.378936 5.050768 8.101178 9.258259 7.060981 10.411802 5.324203 4.730656 1.522261 0.000000 6.657017 3.942771 1.879236 1.373571 1.241185 4.847207 3.716212 8.997251 9.866148 7.585620 11.304601 5.018490 2.874406 2.444013 3.701340 0.000000 2.990885 6.012719 8.638466 8.056452 10.272238 4.897007 6.272939 1.108300 2.188439 2.178964 2.809942 4.467857 6.845000 8.707473 7.735459 9.056013 0.000000 3.797092 6.710012 8.972846 8.707654 10.808807 4.978113 6.349677 1.109872 2.175972 2.136847 2.774677 4.952064 7.187061 9.480809 8.631961 9.586705 1.773539 0.000000 3.672047 6.494091 8.976862 9.319033 11.206335 5.311004 6.634815 2.178024 1.108639 2.802684 2.183681 4.979828 7.243471 10.346892 9.732037 9.970516 3.097848 2.533988 0.000000 2.874284 5.818122 8.692585 8.760637 10.738707 5.282248 6.610074 2.185824 1.107911 2.868868 2.180311 4.546474 6.953731 9.687749 8.987050 9.510236 2.542794 3.094837 1.773424 0.000000 2.469351 4.740293 6.765303 7.069882 8.919895 2.870057 4.194682 2.209404 2.850633 1.101778 4.275893 2.982844 5.023393 8.139485 7.653581 7.694477 3.116363 2.554464 2.607613 3.194913 0.000000 2.462267 4.652394 6.635163 6.258504 8.346037 2.694988 4.020219 2.209381 3.559239 1.100957 4.770373 2.874004 4.877027 7.078163 6.359903 7.134414 2.544098 2.487553 3.814811 3.885114 1.792917 0.000000 5.339996 8.333493 11.131785 11.195913 13.210910 7.536222 8.900594 3.529782 2.199900 4.785281 1.104887 6.979382 9.380325 12.068508 11.260750 11.975538 3.825746 3.791890 2.528467 2.524721 4.967841 5.694735 0.000000 5.376065 8.477998 11.055492 10.941478 13.032088 7.179217 8.572585 2.829728 2.198927 4.249880 1.106450 6.885737 9.262587 11.738449 10.853136 11.793746 3.171170 2.582077 2.550684 3.107534 4.480065 4.931034 1.786472 0.000000 4.859896 7.965202 10.820920 10.463384 12.625950 7.155055 8.550329 2.835338 2.198931 4.292378 1.106273 6.574054 9.033000 11.154550 10.182833 11.401152 2.627284 3.138279 3.110128 2.546846 4.846197 4.984244 1.785960 1.786732 0.000000 7.434181 5.177164 4.450471 2.125344 2.752281 6.309790 5.591783 9.661411 10.648443 8.481998 11.916434 6.194196 4.844999 1.104452 2.203150 2.694885 9.405916 10.291424 11.017178 10.239023 8.914882 7.923701 12.660993 12.451968 11.760956 0.000000 7.637831 5.647290 4.437201 2.124134 2.759245 6.007435 5.180433 9.553402 10.699030 8.307069 11.980561 6.267796 4.804865 1.104278 2.202250 2.690968 9.378547 10.012439 10.995078 10.466261 8.665709 7.580869 12.809328 12.370015 11.896035 1.797273 0.000000 7.223166 5.990301 6.102373 3.400036 4.944463 6.427054 6.128019 8.877685 10.074084 7.937160 11.145186 6.367237 5.830442 2.158377 1.105283 4.565785 8.419465 9.372595 10.611295 9.817926 8.592057 7.195509 12.020074 11.567891 10.836814 2.554139 2.553081 0.000000 5.914662 4.920578 5.144484 2.675458 4.701149 4.806845 4.574976 7.453852 8.709827 6.403945 9.854077 4.950219 4.547996 2.175812 1.102848 3.974998 7.131956 7.879454 9.153713 8.559054 6.982810 5.597346 10.754730 10.204052 9.667691 3.115169 2.545382 1.790707 0.000000 5.648831 4.375222 5.157667 2.677914 4.699413 5.178230 5.034983 7.589456 8.646137 6.627051 9.774329 4.856452 4.591118 2.177215 1.103029 3.979683 7.165548 8.227999 9.178777 8.278991 7.287643 6.050488 10.576408 10.300939 9.499346 2.548234 3.115548 1.790647 1.791177 0.000000 C9H14N2O2S3 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 0 0 0 0 0 0 0 0 264.3034999999999 AuxInfo=1/0/N:11,15,9,14,8,10,12,13,16,6,7,5,4,1,2,3/CRV:7.3,8.3,9.3,10.2,11.2,12.1/rA:30SSSOO1N2N2CCCCC3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s8;s9;s1s2s6;s2s3s7;s4;s14;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8560540 0.1391025 0.1287338 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= 9316 NPrTT= 44926 LenC2= 7432 LenP2D= 22111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.49D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 195 195 195 195 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1804.01481918117 -1803.41385849575 0.600960685426 -1804.09236374827 -0.678505252517 -1804.38963996804 -0.297276219770 -1804.39949529559 -0.009855327558 -1804.41884051012 -0.019345214530 -1804.41986359311 -0.001023082983 -1804.42043875031 -0.000575157203 -1804.42049501373 -0.000056263425 -1804.42049838322 -0.000003369488 -1804.42063553976 -0.000137156533 -1804.42063502202 0.000000517734 -1804.42063559540 -0.000000573381 -1804.42063580060 -0.000000205195 -1804.42063589708 -0.000000096486 -1804.42063590097 -0.000000003889 -1804.42063590123 -0.000000000254 -1804.42063590124 -0.000000000018 -1804.42063590123 0.000000000016 -1804.42063590 19 1.798452053127e+03 -7.074464994846e+03 2.064896572395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735123. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.09D-14 1.08D-09 XBig12= 5.09D+02 1.44D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.09D-14 1.08D-09 XBig12= 3.07D+02 5.34D+00. 90 vectors produced by pass 2 Test12= 1.09D-14 1.08D-09 XBig12= 2.70D+00 2.13D-01. 90 vectors produced by pass 3 Test12= 1.09D-14 1.08D-09 XBig12= 2.59D-03 6.21D-03. 63 vectors produced by pass 4 Test12= 1.09D-14 1.08D-09 XBig12= 5.95D-07 6.70D-05. 13 vectors produced by pass 5 Test12= 1.09D-14 1.08D-09 XBig12= 3.79D-11 8.56D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.08D-09 XBig12= 5.21D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.624 15.073 137.085 3.723 -1.983 132.383 463.310 40.527 230.021 12.754 -12.379 314.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1393.500S 2017-06-10T13:44:33.000+02:00 -88.14574 -88.13131 -88.12170 -18.83279 -18.79033 -14.05709 -14.04887 -10.06373 -10.00373 -10.00085 -9.97685 -9.94380 -9.91532 -9.90837 -9.90385 -9.89082 -7.74655 -7.73211 -7.72276 -5.76787 -5.76457 -5.75805 -5.75587 -5.75006 -5.74625 -5.74101 -5.74031 -5.73240 -1.03624 -0.96731 -0.96277 -0.80298 -0.77141 -0.74639 -0.73145 -0.70787 -0.69843 -0.65423 -0.60148 -0.57873 -0.56228 -0.53620 -0.52819 -0.50701 -0.47014 -0.45504 -0.43589 -0.42790 -0.42036 -0.40419 -0.40106 -0.39667 -0.39350 -0.39023 -0.37647 -0.36653 -0.35445 -0.34623 -0.34306 -0.33616 -0.31846 -0.31646 -0.31069 -0.30270 -0.29453 -0.29059 -0.28171 -0.27572 -0.27088 -0.25393 -0.24638 -0.23321 -0.21647 -0.09540 -0.05946 -0.04675 -0.04150 -0.03344 -0.01921 -0.00722 0.00784 0.05784 0.07921 0.08303 0.08759 0.09521 0.10043 0.11394 0.12708 0.13908 0.14383 0.14746 0.14900 0.14947 0.16837 0.17134 0.17618 0.17842 0.18567 0.18747 0.19418 0.20015 0.21656 0.22482 0.23480 0.24015 0.24766 0.25756 0.25910 0.26266 0.27756 0.28149 0.28446 0.29674 0.30500 0.31093 0.31953 0.32939 0.33399 0.33745 0.33913 0.36120 0.36305 0.37298 0.39874 0.40758 0.42273 0.42403 0.44800 0.44903 0.46976 0.47982 0.48709 0.50124 0.50878 0.52398 0.53175 0.54240 0.55084 0.57483 0.58211 0.59197 0.60319 0.60819 0.61631 0.63150 0.66645 0.69511 0.70093 0.71077 0.74981 0.76832 0.77782 0.80432 0.82508 0.83716 0.85076 0.86194 0.88354 0.91293 0.93442 0.94153 0.96555 0.97758 0.99027 1.01868 1.03170 1.04957 1.05161 1.06794 1.07476 1.08279 1.09716 1.11088 1.15093 1.16760 1.20403 1.23676 1.24539 1.30057 1.38404 1.45408 1.60177 1.67575 5.06435 5.06472 5.09062 5.10115 5.10730 5.12625 5.15233 5.17004 5.25530 7.30681 7.45091 7.48599 22.32893 22.38880 22.42943 22.46698 22.48089 22.57278 22.60151 22.62969 22.65200 31.40686 31.50408 41.47312 41.48801 191.54552 191.71142 191.75913 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 23 24 25 26 27 28 29 30 S S S O O N N C C C C C C C C C H H H H H H H H H H H H H H 0.269552 0.339115 0.325683 -0.217085 -0.187782 -0.021866 0.059640 -0.365219 -0.333745 -0.629734 -0.681056 -0.443279 -0.493326 -0.233200 -0.667587 0.040532 0.214492 0.216368 0.199744 0.212708 0.283413 0.298915 0.222323 0.208517 0.211431 0.238149 0.241157 0.216557 0.240073 0.235511 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 15 16 S S S O O N N C C C C C C C C C 0.269552 0.339115 0.325683 -0.217085 -0.187782 -0.021866 0.059640 0.065641 0.078707 -0.047407 -0.038784 -0.443279 -0.493326 0.246105 0.024554 0.040532 0.00000 1.38413520e+00 1.57596141e+00 -4.61050629e-01 2.81624001e+02 1.50728069e+01 1.37085458e+02 3.72308052e+00 -1.98254472e+00 1.32382575e+02 -31.3840 -3.6072 -2.0818 -0.0033 -0.0028 -0.0014 9.0234 15.7007 21.7777 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 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|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 -29.1832 15.1524 21.7195 32.9176 46.9963 55.6191 66.7730 90.3438 100.9684 115.7109 123.5759 159.0659 201.1940 220.9817 240.1942 244.2526 260.9186 289.3456 306.5198 315.8366 356.6143 400.6670 420.7626 459.4356 494.7181 543.0332 574.6211 585.5761 602.8833 611.4567 646.0739 740.2617 771.3019 799.2972 803.6183 805.3961 870.6567 901.6141 921.6931 957.6386 1005.0079 1010.9604 1017.0051 1062.5334 1065.7598 1070.2144 1113.6861 1115.0067 1129.9596 1189.8139 1229.4592 1246.8853 1276.8610 1290.0729 1305.8799 1312.0608 1346.8058 1350.3091 1358.9904 1393.5130 1400.0877 1440.6939 1455.4695 1461.4262 1472.3177 1473.0207 1479.6485 1484.4124 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