Gaussian 09 GINC-KIMIK2068 CBGUSER 000218173 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.29219999999987 0 1 AuxInfo=1/0/N:16,13,12,10,15,11,9,14,8,7,4,5,6,2,1,3/E:(12,13)/CRV:2.3,3.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:28SSSOO1O1N2NC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s1;s7s9;s1;s9;s11s12;s7s8;s2s14;s11;s10;s10;s12;s13;s15;s15;s16;s16;s16;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11832.inp" -scrdir="/scratch/" chk=000218173.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218173 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 32 32 32 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 16 9 11 3 15 4 5 6 28 10 14 14 26 27 10 12 17 18 13 16 13 19 20 15 21 22 23 24 25 1.75 1.7576 2.0559 1.8172 1.6696 1.4303 1.4227 0.9749 1.4723 1.2982 1.42 1.0103 1.0213 1.4853 1.3605 1.118 1.1199 1.3619 1.4706 1.4457 1.0795 1.0794 1.5085 1.1111 1.1194 1.1019 1.101 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 2 2 2 4 4 5 3 10 14 14 26 1 1 10 7 7 7 9 9 17 1 1 13 9 9 13 11 11 12 7 7 8 2 2 2 14 14 21 11 11 11 23 23 24 1 2 3 3 3 3 3 3 4 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 15 4 5 6 5 6 6 28 14 26 27 27 10 12 12 9 17 18 17 18 18 13 16 16 13 19 19 12 20 20 8 15 15 14 21 22 21 22 22 23 24 25 24 25 25 92.1397 103.6454 98.6599 107.9745 111.1571 106.1486 105.2717 124.3773 117.1776 123.1715 117.0542 117.6833 111.8233 119.0554 110.7833 130.1613 107.1661 112.3639 111.0234 109.7589 109.878 106.6615 110.3157 119.399 130.2852 113.232 125.4055 121.3625 113.5293 125.1391 121.3316 127.6792 116.7308 115.322 108.8234 112.3927 106.1179 112.6116 110.5587 106.12 111.7981 111.9548 111.8659 106.886 107.123 106.8902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 15 15 15 3 3 3 2 5 6 14 14 14 10 10 26 26 27 27 1 1 1 12 12 12 1 1 10 10 1 1 16 16 1 1 1 13 13 13 9 9 19 19 7 7 7 8 8 8 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 9 9 11 11 3 3 3 15 15 15 4 4 4 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 13 13 13 13 15 15 15 15 15 15 10 12 13 16 4 5 6 14 21 22 28 28 28 9 17 18 8 15 7 15 7 15 7 17 18 7 17 18 13 19 13 19 12 20 12 20 23 24 25 23 24 25 11 20 11 20 2 21 22 2 21 22 179.9949 0.0239 -0.0197 -179.9752 -104.5634 5.6296 145.277 82.2589 -43.1766 -158.7485 -125.9082 122.4332 -11.0712 175.2331 54.5896 -64.7689 5.7784 179.5122 -30.7964 155.3947 -168.4703 17.7209 -0.1604 122.1226 -120.8876 179.8041 -57.9129 59.0769 -0.0221 179.9415 -179.9889 -0.0253 0.0109 -179.9705 179.9601 -0.0213 60.9317 -179.1665 -59.2122 -119.0135 0.8882 120.8425 0.0073 179.9895 -179.9579 0.0243 87.0423 -147.6499 -29.1319 -98.4417 26.8661 145.3842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 168 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 28 28 28 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= 8778 NPrTT= 42564 LenC2= 7263 LenP2D= 22128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.67D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00408 0.00535 0.00771 0.00820 0.01150 0.01298 0.01455 0.01494 0.01601 0.01953 0.02013 0.02145 0.02192 0.03061 0.03247 0.03864 0.04644 0.05992 0.07070 0.07306 0.07510 0.07696 0.07891 0.11623 0.11783 0.12165 0.13519 0.13839 0.14588 0.15935 0.15998 0.16000 0.16013 0.16035 0.16164 0.16543 0.16673 0.17713 0.18418 0.20647 0.22396 0.22663 0.23141 0.23740 0.24576 0.24995 0.25063 0.25276 0.25395 0.26143 0.26946 0.29243 0.29762 0.31248 0.31658 0.31907 0.32013 0.32648 0.33435 0.33485 0.33574 0.35017 0.35534 0.36023 0.36060 0.37481 0.39153 0.43889 0.45595 0.48538 0.49193 0.52163 0.54511 0.61793 0.67743 0.88668 1.05687 RFO step: Lambda=-1.12025247D-07. 1 2 3 0.00178192 0.00000170 0.00000000 0.00000096 0.00000008 0.00000008 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 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 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 3.40848 3.43565 4.74288 3.56785 3.51926 3.09073 3.05935 1.89733 2.78607 2.49494 2.61124 1.92440 1.95004 2.84682 2.62556 2.11222 2.10924 2.62607 2.83935 2.72391 2.06689 2.06610 2.85516 2.08748 2.08419 2.09097 2.08591 2.09093 1.57676 1.66735 1.68851 1.83494 2.10614 1.88453 1.86658 2.04170 1.85899 2.07175 2.11566 2.08606 2.07616 2.08905 1.94020 2.25354 1.93540 1.92099 1.96024 1.89639 1.89581 1.85219 1.93094 2.09762 2.25458 1.98738 2.14336 2.15244 1.98948 2.13856 2.15513 2.23028 2.04155 2.01135 1.95839 1.88647 1.83562 1.95902 1.90998 1.90993 1.95322 1.91947 1.95346 1.88173 1.87111 1.88176 -3.11184 0.00234 -0.00295 -3.13497 -2.25111 -0.31856 2.03728 1.65759 -0.51177 -2.55065 -2.60624 1.78594 -0.42522 -3.08045 1.10382 -0.95566 -0.01661 3.12829 -0.06936 3.06897 -3.09936 0.03897 -0.17892 1.93456 -2.34102 2.99562 -1.17408 0.83352 -0.00120 3.13933 3.10970 -0.03296 0.00288 -3.13403 3.13380 -0.00311 1.04158 3.13263 -1.05930 -2.08846 0.00259 2.09384 -0.00113 3.13573 3.14153 -0.00479 1.71635 -2.43832 -0.31431 -1.42235 0.70617 2.83018 -0.00001 -0.00001 0.00006 0.00004 -0.00003 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00008 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00008 0.00004 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00006 0.00007 -0.00002 -0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00005 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00002 0.00001 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 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00005 0.00054 -0.00003 0.00020 0.00008 0.00008 0.00000 -0.00003 0.00003 -0.00007 0.00001 0.00000 0.00005 0.00004 0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00007 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00059 0.00020 0.00031 -0.00018 0.00015 -0.00005 0.00018 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00012 0.00024 -0.00026 0.00001 -0.00002 -0.00010 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00006 -0.00001 -0.00017 0.00011 0.00013 0.00008 -0.00009 -0.00005 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00008 -0.00009 -0.00002 0.00065 0.00031 0.00076 -0.00009 -0.00016 -0.00021 -0.00006 -0.00001 0.00007 -0.00138 -0.00162 -0.00150 0.00029 0.00025 0.00015 0.00018 0.00046 0.00049 0.00067 0.00105 0.00093 0.00056 0.00094 0.00082 -0.00005 -0.00005 0.00005 0.00005 0.00008 0.00000 0.00001 -0.00007 0.00009 0.00008 0.00009 0.00016 0.00015 0.00016 -0.00002 0.00006 -0.00001 0.00007 -0.00042 -0.00035 -0.00042 -0.00045 -0.00038 -0.00045 -0.00003 -0.00003 -0.00014 0.00009 0.00018 0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00007 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00003 0.00002 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00008 -0.00051 0.00012 0.00015 0.00014 0.00014 -0.00011 0.00003 -0.00003 0.00003 0.00005 -0.00004 0.00004 -0.00001 -0.00002 -0.00005 0.00025 -0.00014 0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00015 -0.00008 -0.00007 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00036 -0.00009 0.00012 0.00004 -0.00050 -0.00049 -0.00038 0.00016 0.00016 0.00018 -0.00173 -0.00169 -0.00174 0.00050 0.00036 0.00029 0.00015 0.00035 0.00028 0.00009 -0.00003 -0.00023 0.00124 0.00152 0.00149 0.00093 0.00121 0.00118 0.00005 0.00004 0.00034 0.00033 -0.00012 -0.00010 -0.00003 0.00000 0.00029 0.00029 0.00029 0.00018 0.00018 0.00019 0.00005 0.00003 0.00006 0.00003 -0.00009 -0.00010 -0.00008 0.00009 0.00007 0.00010 -0.00005 0.00002 0.00039 0.00006 0.00038 0.00011 0.00005 -0.00001 -0.00004 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00109 0.00032 0.00046 -0.00004 0.00029 -0.00015 0.00021 -0.00007 0.00003 0.00004 -0.00006 0.00004 0.00000 -0.00003 0.00007 0.00049 -0.00040 0.00002 -0.00008 -0.00010 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00006 0.00002 -0.00002 0.00003 0.00006 0.00004 -0.00009 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00037 -0.00002 0.00003 0.00001 0.00015 -0.00019 0.00038 0.00006 0.00000 -0.00003 -0.00178 -0.00170 -0.00167 -0.00087 -0.00126 -0.00120 0.00043 0.00060 0.00043 0.00026 0.00042 0.00026 0.00192 0.00258 0.00242 0.00149 0.00215 0.00200 0.00000 -0.00002 0.00039 0.00038 -0.00004 -0.00010 -0.00002 -0.00008 0.00037 0.00036 0.00038 0.00035 0.00034 0.00035 0.00003 0.00009 0.00004 0.00010 -0.00051 -0.00045 -0.00050 -0.00036 -0.00030 -0.00036 3.40843 3.43567 4.74328 3.56791 3.51963 3.09084 3.05941 1.89732 2.78602 2.49498 2.61125 1.92441 1.95002 2.84683 2.62558 2.11224 2.10927 2.62608 2.83932 2.72388 2.06688 2.06609 2.85520 2.08750 2.08419 2.09098 2.08591 2.09093 1.57677 1.66736 1.68742 1.83526 2.10660 1.88449 1.86687 2.04154 1.85920 2.07167 2.11568 2.08610 2.07610 2.08909 1.94020 2.25351 1.93547 1.92148 1.95984 1.89641 1.89573 1.85209 1.93093 2.09762 2.25460 1.98739 2.14336 2.15244 1.98949 2.13856 2.15513 2.23021 2.04160 2.01137 1.95836 1.88650 1.83568 1.95906 1.90988 1.90992 1.95321 1.91949 1.95347 1.88172 1.87111 1.88176 -3.11221 0.00232 -0.00292 -3.13496 -2.25096 -0.31875 2.03766 1.65765 -0.51177 -2.55068 -2.60802 1.78424 -0.42689 -3.08132 1.10257 -0.95686 -0.01618 3.12889 -0.06893 3.06924 -3.09894 0.03923 -0.17701 1.93714 -2.33860 2.99711 -1.17193 0.83552 -0.00120 3.13931 3.11009 -0.03258 0.00284 -3.13413 3.13378 -0.00319 1.04195 3.13299 -1.05893 -2.08811 0.00293 2.09419 -0.00110 3.13582 3.14157 -0.00469 1.71584 -2.43877 -0.31481 -1.42271 0.70586 2.82982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000024 0.006839 0.001782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.997173e-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 1 1 2 2 3 3 3 4 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 16 9 11 3 15 4 5 6 28 10 14 14 26 27 10 12 17 18 13 16 13 19 20 15 21 22 23 24 25 1.8037 1.8181 2.5098 1.888 1.8623 1.6355 1.6189 1.004 1.4743 1.3203 1.3818 1.0184 1.0319 1.5065 1.3894 1.1177 1.1162 1.3897 1.5025 1.4414 1.0937 1.0933 1.5109 1.1046 1.1029 1.1065 1.1038 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 3 2 2 2 4 4 5 3 10 14 14 26 1 1 10 7 7 7 9 9 17 1 1 13 9 9 13 11 11 12 7 7 8 2 2 2 14 14 21 11 11 11 23 23 24 1 2 3 3 3 3 3 3 4 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 15 4 5 6 5 6 6 28 14 26 27 27 10 12 12 9 17 18 17 18 18 13 16 16 13 19 19 12 20 20 8 15 15 14 21 22 21 22 22 23 24 25 24 25 25 90.342 95.5323 96.7445 105.1344 120.6728 107.9757 106.9473 116.9806 106.5121 118.7023 121.2183 119.5227 118.9554 119.6939 111.1654 129.1182 110.8901 110.0649 112.3133 108.6552 108.6221 106.1225 110.6345 120.1848 129.178 113.8688 122.8056 123.3256 113.9891 122.5307 123.4796 127.7859 116.972 115.2419 112.2072 108.0867 105.1732 112.2436 109.4336 109.4311 111.9115 109.9777 111.925 107.815 107.2065 107.817 -DE/DX = 0.0|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 15 15 15 3 3 3 2 5 6 14 14 14 10 10 26 26 27 27 1 1 1 12 12 12 1 1 10 10 1 1 16 16 1 1 1 13 13 13 9 9 19 19 7 7 7 8 8 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 9 9 11 11 3 3 3 15 15 15 4 4 4 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 13 13 13 13 15 15 15 15 15 10 12 13 16 4 5 6 14 21 22 28 28 28 9 17 18 8 15 7 15 7 15 7 17 18 7 17 18 13 19 13 19 12 20 12 20 23 24 25 23 24 25 11 20 11 20 2 21 22 2 21 -178.2953 0.1341 -0.169 -179.6207 -128.9793 -18.2523 116.7273 94.9727 -29.3225 -146.1416 -149.3265 102.327 -24.3635 -176.4969 63.2444 -54.7551 -0.952 179.2378 -3.9739 175.8391 -177.5802 2.2329 -10.2515 110.8422 -134.1307 171.6364 -67.2699 47.7572 -0.0688 179.8704 178.1727 -1.8882 0.1649 -179.5668 179.5535 -0.1783 59.678 179.4866 -60.6936 -119.66 0.1486 119.9683 -0.0648 179.6641 179.9964 -0.2747 98.3396 -139.7055 -18.0084 -81.4946 40.4603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.29219999999987 AuxInfo=1/0/N:16,13,12,10,15,11,9,14,8,7,4,5,6,2,1,3/E:(12,13)/CRV:2.3,3.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:28SSSOO1O1N2NC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s1;s7s9;s1;s9;s11s12;s7s8;s2s14;s11;s10;s10;s12;s13;s15;s15;s16;s16;s16;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.112360 0.000000 6.819679 2.055945 0.000000 6.620042 2.836906 1.669569 0.000000 7.145716 2.843843 1.430266 2.482222 0.000000 7.879246 2.891756 1.422664 2.462254 2.523387 0.000000 2.772431 3.357477 4.622845 4.568689 4.605855 5.908785 0.000000 5.196728 3.543399 3.648056 3.682555 2.978727 5.067933 2.440369 0.000000 1.749988 5.417577 6.728580 6.278300 6.837879 7.953571 2.380026 4.411124 0.000000 2.791613 4.654887 5.668864 5.255188 5.582954 6.992428 1.472307 2.976102 1.485267 0.000000 1.757566 6.789405 8.457819 8.086516 8.820668 9.488092 4.388717 6.731740 2.526097 3.970789 0.000000 2.569646 6.719872 7.962592 7.353894 8.074473 9.177735 3.716157 5.550420 1.360510 2.581376 2.348848 0.000000 2.570217 7.397437 8.855141 8.302335 9.107577 9.976356 4.645189 6.752219 2.343686 3.796560 1.361925 1.445733 0.000000 4.021864 2.710458 3.611079 3.796853 3.377512 4.966064 1.298229 1.419996 3.624613 2.438177 5.676420 4.920780 5.926337 0.000000 4.627266 1.817184 3.048248 3.846332 2.957886 4.209369 2.392206 2.474718 4.735729 3.794167 6.379653 6.089293 6.893482 1.508482 0.000000 2.790965 7.560266 9.370134 9.091526 9.847617 10.278180 5.562431 7.976736 3.956917 5.355211 1.470644 3.787054 2.570558 6.808881 7.287857 0.000000 3.538326 4.772314 5.469492 4.751865 5.436635 6.774077 2.161042 2.976067 2.139759 1.117969 4.559437 2.921825 4.219470 2.783787 4.206863 5.961405 0.000000 3.532709 5.375413 6.242658 5.928149 5.909144 7.625557 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AuxInfo=1/0/N:16,13,12,10,15,11,9,14,8,7,2,1;4,5,6,3/E:;(2,3)/CRV:2.3,3.3,6.3,7.3,8.3,10.2,11.1;2.1,3.1,4.3/rA:28SS1S3OO1O1N2NC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s1;s7s9;s1;s9;s11s12;s7s8;s2s14;s11;s10;s10;s12;s13;s15;s15;s16;s16;s16;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.823636 0.000000 7.922853 2.509824 0.000000 8.369926 3.296254 1.862311 0.000000 7.763902 3.334320 1.635546 2.832528 0.000000 9.279852 3.614664 1.618940 2.801222 2.774630 0.000000 2.943518 3.606598 5.224515 5.807389 4.858787 6.671206 0.000000 5.319283 3.447967 3.757957 4.278724 2.891229 5.297764 2.426539 0.000000 1.803687 5.889062 7.573039 7.875728 7.135059 9.073365 2.454996 4.366395 0.000000 2.866140 4.867101 6.249063 6.557967 5.703740 7.788804 1.474322 2.882063 1.506471 0.000000 1.818067 7.606340 9.662899 9.999393 9.426240 11.060322 4.570328 6.808738 2.568618 4.041249 0.000000 2.644491 7.241024 8.837361 9.031780 8.312214 10.369926 3.802390 5.458718 1.389386 2.615526 2.374370 0.000000 2.649002 8.088911 9.914889 10.142546 9.506749 11.400677 4.774035 6.716243 2.372524 3.837696 1.389658 1.441429 0.000000 4.246098 2.829089 4.012328 4.741528 3.541157 5.474804 1.320263 1.381808 3.684373 2.405485 5.890228 4.965646 6.041752 0.000000 4.955478 1.888027 3.282915 4.449233 3.180577 4.494271 2.415645 2.443927 4.859099 3.785675 6.731783 6.213016 7.125555 1.510886 0.000000 2.882684 8.553247 10.763975 11.140555 10.646017 12.081161 5.813673 8.149822 4.037771 5.471684 1.502520 3.835811 2.612817 7.123202 7.779170 0.000000 3.515818 4.881119 6.125285 6.115027 5.669376 7.720220 2.133943 2.902338 2.143834 1.117740 4.564235 2.985329 4.245114 2.749191 4.163876 5.992741 0.000000 3.671413 5.469485 6.502697 6.902417 5.683767 8.031561 2.160787 2.830636 2.142227 1.116161 4.636308 2.872718 4.211271 2.727460 4.157882 6.096632 1.785509 0.000000 3.701444 7.757037 9.108576 9.209629 8.447536 10.679571 4.329466 5.556343 2.184796 2.943226 3.400859 1.093750 2.237481 5.329335 6.702841 4.806645 3.114466 2.882147 0.000000 3.706303 9.165966 10.956105 11.131451 10.507478 12.458587 5.833237 7.678641 3.399765 4.809728 2.181878 2.238708 1.093331 7.080040 8.200310 2.936855 5.140342 5.069654 2.645461 0.000000 5.883446 2.465741 2.980687 4.471769 2.587141 4.014206 3.264230 2.646657 5.677023 4.519990 7.624428 6.983765 7.956062 2.183256 1.104649 8.688466 4.927554 4.660483 7.387416 9.011330 0.000000 4.479228 2.423034 4.200012 5.406551 4.211204 5.228602 2.504468 3.347438 4.746347 3.968699 6.271317 6.116727 6.843467 2.146632 1.102907 7.172935 4.536281 4.429314 6.751692 7.927438 1.802016 0.000000 3.146577 8.650622 10.880202 11.429736 10.749261 12.119849 5.990253 8.370250 4.482838 5.837222 2.173183 4.443518 3.333382 7.261394 7.768196 1.106495 6.510310 6.400071 5.435590 3.699483 8.613449 7.043851 0.000000 3.822501 9.568261 11.728813 12.048188 11.549168 13.083939 6.692771 8.955078 4.682190 6.174292 2.146915 4.162328 2.757824 8.012059 8.763256 1.103816 6.642737 6.705189 4.982982 2.644102 9.656613 8.197557 1.786079 0.000000 3.154652 8.427504 10.740613 11.024712 10.786960 12.019030 6.052228 8.405647 4.490160 5.834585 2.173333 4.448567 3.335070 7.331113 7.888205 1.106473 6.230789 6.606448 5.440818 3.700931 8.864940 7.272813 1.781278 1.786085 0.000000 5.365823 4.313596 4.574765 4.801200 3.646030 6.140169 2.724832 1.018351 4.117223 2.622188 6.663062 5.019424 6.371128 2.098834 3.394512 8.082667 2.439122 2.386323 4.941640 7.257599 3.649299 4.212983 8.401371 8.795017 8.388733 0.000000 6.259058 3.340066 2.979151 3.632949 1.901725 4.465186 3.324614 1.031914 5.389512 3.911569 7.802816 6.490124 7.744749 2.092731 2.577937 9.115395 3.879192 3.822338 6.565382 8.710267 2.432261 3.623879 9.299685 9.947148 9.339972 1.766177 0.000000 9.371292 4.151099 2.353536 1.004023 3.319886 2.733337 6.789473 5.155259 8.868245 7.532988 11.003325 10.011767 11.137334 5.687586 5.324323 12.140556 7.077375 7.832264 10.158847 12.120029 5.225535 6.272465 12.424041 13.050126 12.012595 5.654884 4.416480 0.000000 1.1550197 0.1198116 0.1139501 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= 195 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 42564 LenC2= 6963 LenP2D= 21088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.66D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1839.34354280115 -1839.05124547084 0.292297330316 -1839.87244936207 -0.821203891232 -1839.99687768642 -0.124428324350 -1840.03191049304 -0.035032806617 -1840.06078741435 -0.028876921315 -1840.06424482943 -0.003457415075 -1840.06471774726 -0.000472917836 -1840.06478882962 -0.000071082358 -1840.06479109319 -0.000002263571 -1840.06513518997 -0.000344096773 -1840.06513493038 0.000000259585 -1840.06513547140 -0.000000541024 -1840.06513570147 -0.000000230065 -1840.06513574250 -0.000000041030 -1840.06513574701 -0.000000004509 -1840.06513574748 -0.000000000477 -1840.06513574754 -0.000000000059 -1840.06513574752 0.000000000023 -1840.06513574757 -0.000000000046 -1840.06513575 20 1.836275028478e+03 -7.343693333344e+03 2.169316028053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.58090958e-02 6.81210034e-01 -5.02010790e-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 16 16 16 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.024247233 -0.025734577 0.015332457 -0.055859835 -0.073413931 0.019674144 -0.106660816 -0.011031067 -0.035560309 -0.039062798 0.031876062 -0.043415339 0.040348535 0.170958228 0.112616373 0.164540353 -0.137163284 -0.054678627 -0.000390290 -0.001998034 -0.001537316 0.000160487 -0.017121665 -0.003871089 0.005487312 0.010158790 -0.002139658 0.011662537 0.007838550 0.002408496 -0.004311805 -0.003538139 -0.000184427 -0.021940015 0.000847323 -0.006153351 -0.003306587 0.022039793 -0.008433647 -0.000524579 0.023099286 0.012373326 -0.004785969 0.014931759 0.027093918 -0.010695468 -0.016148620 0.002676802 0.000488297 0.000036362 0.001536720 0.002325024 -0.002339564 -0.002238368 0.000961171 0.009621556 -0.003046172 -0.009917714 -0.001544625 -0.002186156 -0.000198273 -0.002484179 -0.006869581 0.002991534 0.003697570 -0.011640205 -0.000021475 -0.001904186 0.003216528 -0.001611941 0.002092026 -0.001165957 0.001250412 -0.003300848 -0.001047652 -0.010209082 0.008848229 -0.004137869 0.005049172 -0.002925363 0.004071860 0.009984581 -0.005397453 -0.012694902 0.170958228 0.038548748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1840.18454338689 -1840.18455320122 -0.000009814321 -1840.18447337847 0.000079822747 -1840.18453074233 -0.000057363864 -1840.18455049568 -0.000019753352 -1840.18455240137 -0.000001905686 -1840.18455457320 -0.000002171826 -1840.18455458406 -0.000000010861 -1840.18455458603 -0.000000001970 -1840.18455458704 -0.000000001013 -1840.18455458749 -0.000000000450 -1840.18455458751 -0.000000000017 -1840.18455458753 -0.000000000021 -1840.18455459 13 1.833984609240e+03 -7.142934465074e+03 2.071022381444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 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 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 -88.315406 -88.127336 -88.110888 -18.816067 -18.806378 -18.804569 -14.031031 -13.997560 -9.995536 -9.956370 -9.952731 -9.939070 -9.938329 -9.911263 -9.908963 -9.907417 -7.905867 -7.725504 -7.712058 -5.925941 -5.925130 -5.921767 -5.750283 -5.745192 -5.733887 -5.733459 -5.729145 -5.723789 -1.010292 -0.929981 -0.913871 -0.894282 -0.817827 -0.799110 -0.743718 -0.708104 -0.674821 -0.663210 -0.648285 -0.612090 -0.586176 -0.537973 -0.508437 -0.493679 -0.489913 -0.481599 -0.464965 -0.448080 -0.439449 -0.432935 -0.422361 -0.398502 -0.392541 -0.383689 -0.382066 -0.376349 -0.369843 -0.357645 -0.341074 -0.325434 -0.319035 -0.306415 -0.300092 -0.297583 -0.289132 -0.278796 -0.274394 -0.266414 -0.233158 -0.226099 -0.219691 -0.216910 -0.196655 -0.191818 -0.111126 -0.057347 -0.050241 -0.046725 -0.010556 0.004780 0.017736 0.027753 0.038133 0.042214 0.057774 0.088595 0.100281 0.107869 0.120829 0.125251 0.133148 0.138791 0.150975 0.159146 0.168616 0.174007 0.186041 0.190237 0.203376 0.219439 0.231872 0.238416 0.246712 0.259741 0.271580 0.276593 0.285609 0.287750 0.304323 0.322420 0.323692 0.351676 0.357928 0.369053 0.382340 0.383405 0.388347 0.400955 0.407672 0.414983 0.429023 0.431427 0.436677 0.455102 0.466846 0.473829 0.485869 0.487743 0.492083 0.508044 0.527991 0.531758 0.537209 0.555746 0.565123 0.576778 0.594846 0.600560 0.604562 0.626160 0.636451 0.660488 0.665563 0.685333 0.694955 0.701517 0.713855 0.746393 0.760563 0.789372 0.796416 0.820651 0.830899 0.844769 0.862815 0.877470 0.892934 0.906287 0.915288 0.923915 0.958430 0.969405 0.995883 1.026929 1.052178 1.058834 1.072329 1.080602 1.116639 1.124398 1.178778 1.191478 1.237121 1.248339 1.320316 1.354981 1.390884 1.409672 1.477052 1.529067 4.980849 5.018550 5.023137 5.101415 5.105779 5.116289 5.133005 5.162853 5.280009 7.083331 7.309057 7.517429 22.358938 22.408965 22.462317 22.573638 22.591305 22.623578 22.654870 22.746211 31.454035 31.536312 41.325519 41.368452 41.424551 191.273090 191.534026 191.790922 121.098337 121.096490 121.095812 29.119331 29.118599 29.118807 22.045979 22.046534 15.957863 15.955339 15.957326 15.954476 15.956436 15.955444 15.955715 15.956448 18.407490 18.396377 18.392691 17.470057 17.475386 17.479162 17.455972 17.462187 17.454700 17.478173 17.460848 17.470448 2.606961 2.778382 2.862229 1.872714 1.854490 1.809537 1.763052 1.626947 1.792008 2.126233 2.449999 2.172049 1.902736 1.656147 1.359993 1.646060 1.626907 1.975757 1.468633 1.876120 1.263027 2.445664 1.117014 1.466981 1.333244 1.141243 1.121150 1.991750 1.738561 1.486976 1.558463 1.533079 1.340300 1.436875 1.882783 2.217393 2.326341 2.344610 2.217181 2.447212 1.934370 1.640006 1.817083 1.795275 1.376339 2.753064 3.253431 2.375800 2.856911 1.642389 2.729183 2.014659 1.775236 1.812558 1.747578 1.580432 1.879839 1.183183 1.201386 1.171104 1.328790 1.311439 1.474622 1.059603 1.353718 1.732679 0.920616 1.193711 1.572101 1.725987 1.294009 1.617542 1.315130 1.578518 1.384578 1.276810 1.583010 1.250481 1.380925 1.589476 1.440787 1.872053 1.882274 1.562050 1.637875 1.502407 2.580816 1.648249 2.156720 2.340456 2.032164 1.830521 2.614221 2.435150 2.456884 2.440230 2.279816 2.662669 2.026758 2.645137 2.647638 2.608757 2.720717 2.588995 2.615837 2.640167 2.498830 2.544690 2.474881 2.541410 2.689452 2.684341 2.921547 2.459883 2.103926 2.474839 2.695154 2.387963 2.512829 2.756532 2.621154 2.515218 2.692785 2.549670 2.809015 2.872303 2.808719 2.735027 2.781891 2.981479 3.046121 3.063402 2.847500 3.205596 3.100674 2.950244 2.538453 2.614385 2.757666 2.616786 2.851361 3.384326 2.622915 3.039422 2.707628 4.420500 3.185875 3.289926 3.164906 4.356549 3.739423 4.830943 13.818343 13.840500 13.876502 13.838314 13.833606 13.869068 13.891657 13.847435 13.869787 29.588929 29.669408 29.837267 57.406322 57.411464 57.409680 57.407347 57.385679 57.390726 57.386676 57.387760 80.072006 80.069686 105.862510 105.857000 105.853922 495.013252 495.117621 495.375222 1.833984609240D+03 PT5902.900S 2017-11-29T14:35:57.000+01:00 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 S S S O O O N N C C C C C C C C H H H H H H H H H H H H 0.245681 0.262078 0.951443 -0.598434 -0.520192 -0.494203 -0.048199 -0.611010 -0.071573 -0.477920 -0.024776 -0.299023 -0.296295 0.226372 -0.854946 -0.776036 0.217648 0.237341 0.250182 0.253537 0.311260 0.333817 0.235863 0.236444 0.235926 0.313545 0.350853 0.410616 0.00000 -18.80457 -14.03103 -13.99756 -9.99554 -9.95637 -9.95273 -9.93907 -9.93833 -9.91126 -9.90896 -9.90742 -7.90587 -7.72550 -7.71206 -5.92594 -5.92513 -5.92177 -5.75028 -5.74519 -5.73389 -5.73346 -5.72914 -5.72379 -1.01029 -0.92998 -0.91387 -0.89428 -0.81783 -0.79911 -0.74372 -0.70810 -0.67482 -0.66321 -0.64829 -0.61209 -0.58618 -0.53797 -0.50844 -0.49368 -0.48991 -0.48160 -0.46497 -0.44808 -0.43945 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-23.8595 -183.9490 -323.2788 47.3754 332.4036 54.9230 -1851.9094 -1676.1736 -243.3823 -84.9637 106.4025 -94.4737 0 -1840.1845546 6.621E-9 1.871E-5 -2.0248728,3.6811707,-1.6562979,3.0093146,-5.37981,-4.4522041 C01 [X(C8H12N2O3S3)] -1.4972564 0.8398278 -0.3557238 @ -0.000017569 0.000024480 0.000008130 -0.000010771 -0.000036778 -0.000013294 0.000040828 -0.000002077 -0.000038813 0.000002312 -0.000024672 0.000027109 0.000025677 0.000013785 0.000011169 0.000024936 0.000000181 0.000021442 -0.000033596 -0.000017314 0.000006398 0.000013831 0.000047554 -0.000025796 0.000007771 0.000003751 -0.000011700 0.000017144 -0.000029988 -0.000036892 -0.000014902 -0.000004440 -0.000003801 0.000002365 -0.000013652 -0.000005976 0.000014123 -0.000001058 0.000011433 -0.000004528 -0.000053263 0.000051979 -0.000037596 0.000013593 -0.000017288 0.000006165 0.000016288 -0.000009561 -0.000019291 0.000025927 -0.000000171 -0.000003020 0.000005181 0.000020503 0.000002814 -0.000009586 -0.000003991 0.000011246 0.000000485 -0.000004730 0.000019139 0.000007592 0.000005092 -0.000014364 -0.000015260 0.000006165 -0.000001285 0.000008624 -0.000001586 -0.000000637 0.000006686 -0.000006241 0.000002092 0.000005324 -0.000001123 0.000006628 0.000012235 0.000000597 -0.000016146 0.000014466 0.000001488 -0.000023367 0.000001934 0.000009458 268.29219999999987 AuxInfo=1/0/N:16,13,12,10,15,11,9,14,8,7,2,1;4,5,6,3/E:;(2,3)/CRV:2.3,3.3,6.3,7.3,8.3,10.2,11.1;2.1,3.1,4.3/rA:28SS1S3OO1O1N2NC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s1;s7s9;s1;s9;s11s12;s7s8;s2s14;s11;s10;s10;s12;s13;s15;s15;s16;s16;s16;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000218173 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H12N2O3S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.29219999999987 0 1 AuxInfo=1/0/N:16,13,12,10,15,11,9,14,8,7,2,1;4,5,6,3/E:;(2,3)/CRV:2.3,3.3,6.3,7.3,8.3,10.2,11.1;2.1,3.1,4.3/rA:28SS1S3OO1O1N2NC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s1;s7s9;s1;s9;s11s12;s7s8;s2s14;s11;s10;s10;s12;s13;s15;s15;s16;s16;s16;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12910.inp" -scrdir="/scratch/" chk=000218173-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000218173 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 32 32 32 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000149 0.000046 0.096136 0.032322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.807845e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.7429858576 208 468 208 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 28 28 28 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 0 268.29219999999987 AuxInfo=1/0/N:16,13,12,10,15,11,9,14,8,7,2,1;4,5,6,3/E:;(2,3)/CRV:2.3,3.3,6.3,7.3,8.3,10.2,11.1;2.1,3.1,4.3/rA:28SS1S3OO1O1N2NC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s1;s7s9;s1;s9;s11s12;s7s8;s2s14;s11;s10;s10;s12;s13;s15;s15;s16;s16;s16;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.823636 0.000000 7.922853 2.509824 0.000000 8.369926 3.296255 1.862311 0.000000 7.763903 3.334320 1.635545 2.832528 0.000000 9.279851 3.614664 1.618940 2.801222 2.774630 0.000000 2.943518 3.606598 5.224515 5.807389 4.858787 6.671205 0.000000 5.319282 3.447967 3.757957 4.278724 2.891230 5.297763 2.426539 0.000000 1.803687 5.889062 7.573039 7.875728 7.135059 9.073365 2.454997 4.366395 0.000000 2.866140 4.867101 6.249062 6.557967 5.703741 7.788804 1.474323 2.882063 1.506471 0.000000 1.818067 7.606340 9.662898 9.999393 9.426240 11.060322 4.570328 6.808738 2.568618 4.041249 0.000000 2.644491 7.241024 8.837361 9.031780 8.312214 10.369926 3.802390 5.458718 1.389385 2.615525 2.374369 0.000000 2.649002 8.088911 9.914888 10.142546 9.506749 11.400676 4.774035 6.716242 2.372523 3.837696 1.389658 1.441429 0.000000 4.246098 2.829089 4.012328 4.741529 3.541158 5.474804 1.320262 1.381809 3.684373 2.405485 5.890227 4.965646 6.041752 0.000000 4.955479 1.888027 3.282915 4.449233 3.180577 4.494270 2.415646 2.443927 4.859099 3.785676 6.731783 6.213016 7.125555 1.510887 0.000000 2.882683 8.553247 10.763974 11.140555 10.646017 12.081160 5.813673 8.149821 4.037771 5.471684 1.502520 3.835810 2.612817 7.123201 7.779170 0.000000 3.515818 4.881119 6.125284 6.115027 5.669376 7.720220 2.133943 2.902338 2.143834 1.117739 4.564234 2.985329 4.245114 2.749191 4.163876 5.992740 0.000000 3.671412 5.469484 6.502697 6.902417 5.683768 8.031560 2.160786 2.830636 2.142227 1.116161 4.636307 2.872718 4.211271 2.727460 4.157882 6.096631 1.785509 0.000000 3.701445 7.757038 9.108576 9.209629 8.447536 10.679570 4.329467 5.556343 2.184796 2.943227 3.400859 1.093751 2.237481 5.329335 6.702841 4.806644 3.114466 2.882147 0.000000 3.706303 9.165966 10.956105 11.131451 10.507478 12.458587 5.833237 7.678641 3.399765 4.809728 2.181878 2.238709 1.093331 7.080039 8.200310 2.936855 5.140343 5.069654 2.645461 0.000000 5.883447 2.465740 2.980686 4.471768 2.587141 4.014205 3.264230 2.646657 5.677023 4.519991 7.624429 6.983765 7.956062 2.183257 1.104649 8.688466 4.927554 4.660483 7.387417 9.011331 0.000000 4.479228 2.423034 4.200012 5.406551 4.211205 5.228601 2.504468 3.347439 4.746348 3.968699 6.271317 6.116728 6.843467 2.146632 1.102907 7.172935 4.536282 4.429314 6.751693 7.927438 1.802016 0.000000 3.146578 8.650623 10.880202 11.429736 10.749262 12.119849 5.990253 8.370250 4.482838 5.837222 2.173183 4.443517 3.333382 7.261394 7.768196 1.106495 6.510311 6.400071 5.435590 3.699483 8.613450 7.043851 0.000000 3.822501 9.568260 11.728812 12.048188 11.549169 13.083939 6.692771 8.955078 4.682190 6.174292 2.146916 4.162328 2.757824 8.012059 8.763256 1.103815 6.642737 6.705188 4.982982 2.644102 9.656613 8.197557 1.786078 0.000000 3.154652 8.427504 10.740613 11.024712 10.786961 12.019029 6.052228 8.405647 4.490160 5.834585 2.173333 4.448566 3.335070 7.331112 7.888206 1.106473 6.230790 6.606448 5.440818 3.700930 8.864940 7.272813 1.781277 1.786084 0.000000 5.365823 4.313596 4.574764 4.801199 3.646030 6.140168 2.724832 1.018350 4.117224 2.622188 6.663061 5.019425 6.371128 2.098834 3.394512 8.082666 2.439122 2.386324 4.941641 7.257599 3.649298 4.212983 8.401372 8.795017 8.388733 0.000000 6.259058 3.340067 2.979150 3.632949 1.901726 4.465186 3.324614 1.031915 5.389512 3.911570 7.802816 6.490124 7.744749 2.092732 2.577937 9.115394 3.879192 3.822338 6.565382 8.710267 2.432261 3.623879 9.299685 9.947148 9.339972 1.766176 0.000000 9.371293 4.151100 2.353536 1.004023 3.319885 2.733337 6.789473 5.155260 8.868246 7.532988 11.003325 10.011767 11.137334 5.687587 5.324323 12.140556 7.077375 7.832264 10.158847 12.120029 5.225535 6.272466 12.424041 13.050126 12.012595 5.654884 4.416480 0.000000 C8H12N2O3S3 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 0 268.29219999999987 AuxInfo=1/0/N:16,13,12,10,15,11,9,14,8,7,2,1;4,5,6,3/E:;(2,3)/CRV:2.3,3.3,6.3,7.3,8.3,10.2,11.1;2.1,3.1,4.3/rA:28SS1S3OO1O1N2NC3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s1;s7s9;s1;s9;s11s12;s7s8;s2s14;s11;s10;s10;s12;s13;s15;s15;s16;s16;s16;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1550199 0.1198116 0.1139501 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= 8778 NPrTT= 42564 LenC2= 6963 LenP2D= 21088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.66D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1839.40820886995 -1839.55386504253 -0.145656172584 -1830.99558604421 8.558278998315 -1838.91698068752 -7.921394643305 -1834.15959240268 4.757388284836 -1839.92145650306 -5.761864100381 -1838.61886053107 1.302595971993 -1839.68130298301 -1.062442451942 -1839.46410297478 0.217200008231 -1840.11922131196 -0.655118337177 -1840.11072006079 0.008501251172 -1839.17885747363 0.931862587154 -1839.17886789245 -0.000010418816 -1837.43723785718 1.741630035272 -1837.15561475711 0.281623100071 -1831.98689970332 5.168715053790 -1839.56547765512 -7.578577951807 -1835.97146800631 3.594009648813 -1839.88515008687 -3.913682080553 -1839.72265053234 0.162499554522 -1840.15738492447 -0.434734392131 -1840.16849056254 -0.011105638069 -1840.08929669909 0.079193863458 -1840.17626973507 -0.086973035984 -1839.55701055473 0.619259180340 -1840.16064321142 -0.603632656687 -1840.18240506225 -0.021761850830 -1840.17942154447 0.002983517781 -1840.18379045738 -0.004368912911 -1840.18444004534 -0.000649587961 -1840.18444980546 -0.000009760122 -1840.18445780793 -0.000008002475 -1840.18445731462 0.000000493318 -1840.18445790536 -0.000000590742 -1840.18445793040 -0.000000025045 -1840.18445793154 -0.000000001135 -1840.18445793380 -0.000000002262 -1840.18445793374 0.000000000054 -1840.18445793383 -0.000000000083 -1840.18445793381 0.000000000019 -1840.18445793 40 1.833984925839e+03 -7.142935044899e+03 2.071022675269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 402653184 MDV= 166264235 LenX= 166264235 LenY= 166220530 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810842. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.13D-14 1.15D-09 XBig12= 4.79D+05 6.90D+02. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.13D-14 1.15D-09 XBig12= 8.84D+04 6.49D+01. 84 vectors produced by pass 2 Test12= 1.13D-14 1.15D-09 XBig12= 5.77D+02 3.06D+00. 84 vectors produced by pass 3 Test12= 1.13D-14 1.15D-09 XBig12= 4.96D-01 7.98D-02. 71 vectors produced by pass 4 Test12= 1.13D-14 1.15D-09 XBig12= 2.70D-04 1.61D-03. 15 vectors produced by pass 5 Test12= 1.13D-14 1.15D-09 XBig12= 3.02D-08 1.50D-05. 3 vectors produced by pass 6 Test12= 1.13D-14 1.15D-09 XBig12= 3.62D-12 2.27D-07. 1 vectors produced by pass 7 Test12= 1.13D-14 1.15D-09 XBig12= 1.09D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 752.642 35.424 175.377 2.269 2.387 110.688 9919.6861651 .312 775.157 -60.549 -42.017 249.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1486.500S 2017-11-29T14:42:17.000+01:00 -88.31540 -88.12732 -88.11090 -18.81607 -18.80637 -18.80457 -14.03103 -13.99755 -9.99554 -9.95637 -9.95272 -9.93907 -9.93834 -9.91126 -9.90897 -9.90742 -7.90586 -7.72549 -7.71207 -5.92593 -5.92512 -5.92176 -5.75027 -5.74518 -5.73389 -5.73344 -5.72915 -5.72380 -1.01029 -0.92998 -0.91387 -0.89428 -0.81783 -0.79911 -0.74372 -0.70810 -0.67482 -0.66321 -0.64829 -0.61209 -0.58618 -0.53797 -0.50843 -0.49368 -0.48991 -0.48160 -0.46497 -0.44808 -0.43945 -0.43293 -0.42236 -0.39850 -0.39254 -0.38369 -0.38207 -0.37635 -0.36984 -0.35764 -0.34107 -0.32543 -0.31904 -0.30642 -0.30010 -0.29758 -0.28913 -0.27879 -0.27439 -0.26641 -0.23314 -0.22610 -0.21968 -0.21690 -0.19665 -0.19182 -0.11113 -0.05735 -0.05024 -0.04673 -0.01054 0.00478 0.01773 0.02775 0.03813 0.04221 0.05777 0.08859 0.10028 0.10786 0.12082 0.12526 0.13314 0.13879 0.15098 0.15915 0.16862 0.17400 0.18604 0.19024 0.20337 0.21943 0.23187 0.23842 0.24672 0.25970 0.27160 0.27657 0.28561 0.28778 0.30429 0.32246 0.32368 0.35165 0.35791 0.36903 0.38233 0.38330 0.38832 0.40094 0.40766 0.41495 0.42901 0.43143 0.43669 0.45507 0.46684 0.47382 0.48589 0.48773 0.49209 0.50805 0.52800 0.53176 0.53722 0.55577 0.56511 0.57681 0.59485 0.60057 0.60458 0.62618 0.63644 0.66051 0.66551 0.68536 0.69494 0.70152 0.71386 0.74638 0.76059 0.78938 0.79644 0.82065 0.83092 0.84478 0.86281 0.87747 0.89293 0.90629 0.91529 0.92391 0.95843 0.96940 0.99584 1.02685 1.05218 1.05882 1.07232 1.08061 1.11664 1.12437 1.17878 1.19147 1.23709 1.24834 1.32028 1.35498 1.39088 1.40968 1.47708 1.52907 4.98087 5.01853 5.02314 5.10140 5.10580 5.11630 5.13300 5.16289 5.28001 7.08333 7.30908 7.51742 22.35893 22.40896 22.46231 22.57364 22.59131 22.62358 22.65487 22.74621 31.45404 31.53632 41.32552 41.36845 41.42455 191.27310 191.53404 191.79091 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 S S S O O O N N C C C C C C C C H H H H H H H H H H H H 0.218920 0.113751 0.968538 -0.557073 -0.538828 -0.493896 -0.081966 -0.643141 -0.066413 -0.488634 -0.028125 -0.265775 -0.259132 0.334542 -0.875222 -0.759946 0.240521 0.229453 0.246903 0.250399 0.304202 0.331513 0.240471 0.236149 0.240697 0.341084 0.380746 0.380261 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 O N N C C C C C C C C 0.218920 0.113751 0.968538 -0.176812 -0.538828 -0.493896 -0.081966 0.078689 -0.066413 -0.018660 -0.028125 -0.018872 -0.008733 0.334542 -0.239507 -0.042629 0.00000 1.39167567e+00 1.01489045e+00 3.26569603e-01 7.52642183e+02 3.54244193e+01 1.75376748e+02 2.26941765e+00 2.38723536e+00 1.10687542e+02 -14.1242 -5.3943 -3.4287 -0.0018 0.0011 0.0025 14.3489 20.0912 30.0834 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 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 14.1280 19.4164 29.8371 42.5610 73.4674 85.1372 100.7047 105.6395 118.7394 139.1494 145.6988 161.3647 199.2218 211.2586 229.0721 255.4320 264.8704 277.4239 278.6465 304.0376 332.2691 404.0249 436.0978 465.8394 475.6419 519.9445 526.9194 556.2189 558.0167 597.5992 620.4693 651.4613 716.3491 733.5839 773.6166 798.4059 806.7775 839.9791 878.9696 888.9385 908.7844 926.4687 964.1147 989.5919 1036.6785 1050.1592 1057.8380 1107.3864 1155.5802 1163.3757 1184.2084 1202.9616 1217.5862 1252.5000 1287.5073 1340.9208 1368.4574 1398.4533 1402.2116 1421.7130 1456.8726 1466.2136 1517.4519 1560.0783 1602.2656 1645.1459 2870.3337 2912.7120 2974.1088 3017.0872 3049.8668 3085.0480 3097.3207 3156.3223 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