Gaussian 09 GINC-KIMIK2073 CBGUSER 000117137 EM64L-G09RevD.01 21-Aug-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 224.19159999999988 0 1 AuxInfo=1/0/N:16,8,15,9,13,14,10,11,6,5,12,7,3,4,2,1/E:(5,6)(7,8)(13,14)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.1,14.1/rA:32SOO1O1CCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s1;s5;s5;s7;s7;;s10s12;s11s12;s12;s9;s5;s6;s6;s8;s8;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18134.inp" -scrdir="/scratch/" chk=000117137.chk nprocshared=4 mem=3GB #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 000117137 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R31 R32 1 1 1 1 2 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 2 3 4 7 6 6 8 9 17 18 19 10 11 20 21 22 16 23 13 24 14 25 13 14 15 26 27 28 29 30 31 32 1.6331 1.4498 1.4508 1.7652 1.4229 1.5323 1.5287 1.5096 1.098 1.0961 1.0968 1.3853 1.3853 1.0953 1.0961 1.0957 1.3381 1.0875 1.3949 1.0857 1.3949 1.0856 1.3948 1.395 1.4913 1.0868 1.0868 1.0953 1.0945 1.0954 1.0845 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 2 2 2 3 3 4 1 6 6 6 8 8 9 2 2 2 5 5 18 1 1 10 5 5 5 20 20 21 5 5 16 7 7 13 7 7 14 13 13 14 10 10 12 11 11 12 12 12 12 28 28 29 9 9 31 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 3 4 7 4 7 7 6 8 9 17 9 17 17 5 18 19 18 19 19 10 11 11 20 21 22 21 22 22 16 23 23 13 24 24 14 25 25 14 15 15 12 26 26 12 27 27 28 29 30 29 30 30 31 32 32 109.1029 107.9126 104.0444 121.4814 105.9589 106.9841 118.7581 110.4181 110.6122 108.313 109.638 108.6284 109.1858 109.6375 108.8193 109.1688 109.9453 110.9541 108.2731 119.3302 119.2937 121.3762 110.6378 111.6173 111.0117 107.8488 107.6665 107.8999 123.9986 117.5826 118.4187 119.3227 121.8368 118.8389 119.3112 121.8985 118.7882 120.0049 120.0052 119.9898 119.9908 119.3241 120.6851 119.9942 119.3239 120.6819 111.1513 110.0662 111.1435 108.6902 106.9918 108.6968 120.4085 121.5748 118.0167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 4 7 2 2 3 3 4 4 1 1 1 8 8 8 9 9 9 17 17 17 6 6 6 9 9 9 17 17 17 6 6 8 8 17 17 1 1 11 11 1 1 10 10 5 5 23 23 7 7 24 24 7 7 25 25 14 14 15 15 13 13 15 15 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 6 6 6 10 11 10 11 10 11 5 18 19 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 16 23 16 23 16 23 13 24 13 24 14 25 14 25 31 32 31 32 12 26 12 26 12 27 12 27 10 26 10 26 11 27 11 27 28 29 30 28 29 30 67.2528 -66.5959 179.9944 89.9935 -90.0162 -155.0197 24.9706 -24.0798 155.9105 -179.9954 59.7229 -58.2576 -176.9913 -57.3975 62.3475 61.4653 -178.941 -59.196 -58.1599 61.4338 -178.8212 59.638 -60.4647 179.1132 -178.2435 61.6538 -58.7682 -59.0012 -179.1039 60.474 -119.3247 60.5992 118.6727 -61.4034 -0.2261 179.6978 179.9925 -0.4836 0.0024 179.5263 -179.9799 0.5584 0.0102 -179.4515 179.9411 -0.004 0.0178 -179.9273 -0.0101 -179.9834 -179.5484 0.4783 -0.0151 179.9932 179.4635 -0.5282 0.0052 179.9781 -179.9315 0.0414 0.0075 179.9991 179.9442 -0.0642 -30.3916 90.0813 -149.4427 149.6717 -89.8554 30.6206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 43748 LenC2= 7766 LenP2D= 24678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.33D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00307 0.00369 0.00547 0.00607 0.00874 0.01370 0.01645 0.01736 0.01779 0.02153 0.02157 0.02165 0.02191 0.02229 0.02244 0.02579 0.02947 0.03278 0.04346 0.05013 0.05530 0.05555 0.05613 0.05674 0.05957 0.07099 0.07306 0.10054 0.11198 0.11502 0.12627 0.14105 0.15102 0.15592 0.15737 0.15956 0.15995 0.16001 0.16003 0.16007 0.16015 0.16022 0.16042 0.16095 0.16174 0.16332 0.17040 0.17632 0.18882 0.19152 0.21988 0.22080 0.22260 0.23235 0.23538 0.24974 0.26161 0.26390 0.29019 0.29638 0.31382 0.31985 0.33798 0.33987 0.34141 0.34145 0.34170 0.34200 0.34250 0.34279 0.34510 0.34951 0.35170 0.35188 0.35247 0.35298 0.35437 0.35571 0.35633 0.37301 0.42682 0.43061 0.44130 0.46566 0.47274 0.48096 0.52666 0.60011 0.95461 RFO step: Lambda=-3.60858505D-08. 1 2 3 0.00237002 0.00000298 0.00000000 0.00000210 0.00000002 0.00000002 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 R31 R32 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 A52 A53 A54 A55 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.54955 3.07152 3.05891 3.53607 2.79682 2.92321 2.93930 2.86779 2.09202 2.09027 2.09747 2.65170 2.65328 2.09031 2.09121 2.08535 2.56326 2.08212 2.66846 2.06838 2.66699 2.06779 2.68329 2.68594 2.86707 2.07075 2.07093 2.08534 2.09235 2.08594 2.07219 2.07397 1.86039 1.92410 1.69997 2.08564 1.95144 1.90248 1.98870 1.89368 1.94972 1.88590 1.92722 1.89999 1.90628 1.91746 1.86049 1.92437 1.94024 1.91554 1.90515 2.05012 2.07152 2.16149 1.93942 1.93906 1.92597 1.88539 1.89082 1.88129 2.18644 2.01237 2.08416 2.05055 2.10256 2.13006 2.04863 2.11226 2.12225 2.07280 2.10621 2.10399 2.11560 2.08059 2.08700 2.11727 2.07950 2.08641 1.94859 1.93185 1.94763 1.87291 1.88794 1.87149 2.12191 2.12165 2.03955 0.58418 -1.70412 2.59905 1.86790 -1.28516 -2.47392 0.65620 -0.12947 3.00065 -2.12723 2.05194 -0.01384 -2.92894 -0.87386 1.23556 1.22572 -3.00238 -0.89297 -0.87156 1.18353 -2.99025 1.00452 -1.09520 3.10235 -3.13646 1.04701 -1.03864 -1.04387 3.13959 1.05395 -2.20585 0.95831 1.96824 -1.15079 -0.12056 3.04360 3.12271 -0.01360 -0.00677 3.14010 -3.12268 0.02939 0.00666 -3.12445 -3.09623 0.03234 0.02194 -3.13267 0.00083 3.14040 3.13706 -0.00656 -0.00062 -3.13763 3.13043 -0.00659 0.00473 -3.13484 -3.11652 0.02710 -0.00484 3.13216 3.11644 -0.02975 -0.47054 1.61467 -2.58572 2.69176 -1.50621 0.57658 0.00001 0.00006 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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-0.00002 0.00001 0.00001 0.00038 0.00053 0.00051 0.00299 0.00324 0.00299 0.00323 0.00283 0.00307 -0.00049 -0.00042 -0.00050 -0.00057 -0.00069 -0.00047 -0.00058 -0.00069 -0.00047 -0.00065 -0.00076 -0.00054 0.00017 0.00015 0.00014 0.00021 0.00020 0.00019 0.00015 0.00014 0.00013 -0.00072 -0.00068 -0.00072 -0.00068 -0.00061 -0.00057 0.00033 0.00006 0.00007 -0.00020 -0.00036 -0.00009 -0.00010 0.00018 0.00008 -0.00005 0.00004 -0.00009 -0.00002 -0.00011 0.00026 0.00017 0.00008 0.00013 -0.00020 -0.00015 0.00000 0.00009 -0.00020 -0.00011 -0.00003 -0.00009 0.00017 0.00012 0.00065 0.00074 0.00069 0.00044 0.00053 0.00048 -0.00009 0.00001 -0.00005 -0.00006 0.00007 0.00002 0.00004 -0.00005 0.00001 0.00001 0.00001 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00005 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00010 0.00007 -0.00005 0.00000 0.00006 0.00002 0.00002 -0.00003 0.00003 -0.00003 0.00003 0.00002 -0.00001 -0.00007 0.00017 0.00006 -0.00008 -0.00005 -0.00003 -0.00001 0.00005 -0.00004 0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00002 0.00004 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00003 0.00002 0.00001 -0.00004 -0.00002 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00044 0.00047 0.00045 0.00078 0.00072 0.00065 0.00059 0.00072 0.00066 -0.00094 -0.00090 -0.00100 0.00038 0.00049 0.00037 0.00034 0.00046 0.00034 0.00036 0.00048 0.00036 0.00044 0.00045 0.00043 0.00048 0.00049 0.00047 0.00049 0.00050 0.00048 0.00067 0.00068 0.00067 0.00068 0.00064 0.00064 -0.00017 -0.00005 -0.00011 0.00001 0.00011 -0.00001 0.00005 -0.00007 -0.00002 0.00004 -0.00003 0.00004 0.00013 0.00020 0.00001 0.00008 0.00000 -0.00008 0.00012 0.00004 -0.00009 -0.00016 -0.00002 -0.00009 0.00002 0.00010 -0.00005 0.00004 0.00049 0.00050 0.00050 0.00055 0.00057 0.00057 -0.00006 0.00013 0.00009 -0.00023 0.00007 -0.00001 0.00006 -0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00017 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00009 0.00001 -0.00003 0.00008 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00008 0.00028 -0.00023 -0.00025 0.00023 0.00006 0.00011 -0.00006 0.00009 0.00003 0.00002 -0.00006 -0.00002 -0.00018 0.00013 -0.00002 -0.00007 0.00005 0.00009 0.00012 0.00003 -0.00014 -0.00003 0.00002 0.00007 0.00001 -0.00005 -0.00002 -0.00011 0.00010 0.00001 0.00010 -0.00001 -0.00009 0.00005 0.00002 -0.00007 -0.00004 0.00007 -0.00002 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00005 0.00000 0.00005 -0.00005 0.00006 -0.00002 -0.00004 0.00001 -0.00004 0.00002 0.00082 0.00100 0.00096 0.00377 0.00396 0.00364 0.00383 0.00355 0.00373 -0.00143 -0.00132 -0.00149 -0.00020 -0.00019 -0.00009 -0.00024 -0.00023 -0.00013 -0.00029 -0.00028 -0.00018 0.00061 0.00060 0.00057 0.00069 0.00069 0.00066 0.00065 0.00064 0.00061 -0.00005 0.00000 -0.00005 0.00000 0.00002 0.00007 0.00016 0.00000 -0.00004 -0.00019 -0.00025 -0.00009 -0.00005 0.00011 0.00007 -0.00001 0.00002 -0.00006 0.00011 0.00009 0.00027 0.00025 0.00008 0.00005 -0.00008 -0.00011 -0.00008 -0.00006 -0.00022 -0.00020 -0.00001 0.00002 0.00013 0.00016 0.00114 0.00125 0.00120 0.00099 0.00110 0.00105 3.54949 3.07165 3.05900 3.53583 2.79689 2.92321 2.93936 2.86776 2.09201 2.09025 2.09749 2.65167 2.65345 2.09031 2.09121 2.08537 2.56328 2.08213 2.66848 2.06840 2.66690 2.06780 2.68326 2.68602 2.86706 2.07075 2.07095 2.08532 2.09235 2.08597 2.07219 2.07397 1.86031 1.92438 1.69974 2.08539 1.95167 1.90254 1.98881 1.89362 1.94981 1.88593 1.92724 1.89992 1.90626 1.91727 1.86062 1.92436 1.94016 1.91559 1.90524 2.05023 2.07154 2.16135 1.93940 1.93908 1.92604 1.88540 1.89077 1.88127 2.18632 2.01247 2.08418 2.05066 2.10255 2.12996 2.04868 2.11227 2.12218 2.07276 2.10628 2.10397 2.11559 2.08058 2.08701 2.11731 2.07951 2.08636 1.94859 1.93190 1.94758 1.87297 1.88792 1.87145 2.12193 2.12161 2.03957 0.58500 -1.70312 2.60001 1.87167 -1.28120 -2.47028 0.66003 -0.12593 3.00438 -2.12866 2.05063 -0.01534 -2.92914 -0.87405 1.23546 1.22549 -3.00261 -0.89310 -0.87185 1.18325 -2.99043 1.00514 -1.09459 3.10292 -3.13577 1.04769 -1.03798 -1.04323 3.14023 1.05456 -2.20590 0.95830 1.96819 -1.15080 -0.12053 3.04367 3.12287 -0.01360 -0.00681 3.13991 -3.12294 0.02930 0.00661 -3.12435 -3.09616 0.03233 0.02196 -3.13273 0.00094 3.14049 3.13732 -0.00631 -0.00054 -3.13758 3.13035 -0.00670 0.00464 -3.13490 -3.11675 0.02690 -0.00485 3.13218 3.11656 -0.02960 -0.46941 1.61592 -2.58452 2.69276 -1.50511 0.57764 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.009873 0.002370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.240849e-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 R31 R32 1 1 1 1 2 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 2 3 4 7 6 6 8 9 17 18 19 10 11 20 21 22 16 23 13 24 14 25 13 14 15 26 27 28 29 30 31 32 1.8783 1.6254 1.6187 1.8712 1.48 1.5469 1.5554 1.5176 1.107 1.1061 1.1099 1.4032 1.4041 1.1061 1.1066 1.1035 1.3564 1.1018 1.4121 1.0945 1.4113 1.0942 1.4199 1.4213 1.5172 1.0958 1.0959 1.1035 1.1072 1.1038 1.0966 1.0975 -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 = 0.0001|-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 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 A52 A53 A54 A55 2 2 2 3 3 4 1 6 6 6 8 8 9 2 2 2 5 5 18 1 1 10 5 5 5 20 20 21 5 5 16 7 7 13 7 7 14 13 13 14 10 10 12 11 11 12 12 12 12 28 28 29 9 9 31 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 3 4 7 4 7 7 6 8 9 17 9 17 17 5 18 19 18 19 19 10 11 11 20 21 22 21 22 22 16 23 23 13 24 24 14 25 25 14 15 15 12 26 26 12 27 27 28 29 30 29 30 30 31 32 32 106.5927 110.2429 97.4009 119.4985 111.8091 109.0042 113.9443 108.5001 111.7105 108.0541 110.4217 108.8612 109.2216 109.8621 106.598 110.2584 111.1674 109.7524 109.1571 117.463 118.6892 123.8443 111.1207 111.0997 110.35 108.0249 108.3359 107.7899 125.2736 115.3002 119.4138 117.4881 120.468 122.0432 117.378 121.0234 121.5958 118.7627 120.677 120.5499 121.2147 119.2088 119.5764 121.3107 119.1465 119.5423 111.6458 110.6866 111.5911 107.3099 108.1712 107.2284 121.5767 121.5616 116.8577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 4 7 2 2 3 3 4 4 1 1 1 8 8 8 9 9 9 17 17 17 6 6 6 9 9 9 17 17 17 6 6 8 8 17 17 1 1 11 11 1 1 10 10 5 5 23 23 7 7 24 24 7 7 25 25 14 14 15 15 13 13 15 15 13 13 13 14 14 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 6 6 6 10 11 10 11 10 11 5 18 19 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 16 23 16 23 16 23 13 24 13 24 14 25 14 25 31 32 31 32 12 26 12 26 12 27 12 27 10 26 10 26 11 27 11 27 28 29 30 28 29 33.4711 -97.6389 148.9146 107.0228 -73.6342 -141.7453 37.5977 -7.4183 171.9247 -121.8814 117.5676 -0.7932 -167.816 -50.0682 70.7921 70.2288 -172.0235 -51.1631 -49.9365 67.8112 -171.3284 57.555 -62.7501 177.7514 -179.7058 59.9891 -59.5094 -59.8096 179.8853 60.3868 -126.3857 54.9071 112.7716 -65.9357 -6.9073 174.3854 178.9182 -0.7793 -0.3879 179.9147 -178.9165 1.684 0.3816 -179.0179 -177.4009 1.8529 1.2574 -179.4888 0.0477 179.9319 179.7401 -0.3757 -0.0354 -179.7732 179.3604 -0.3774 0.2707 -179.6131 -178.5635 1.5526 -0.2772 179.4596 178.5586 -1.7046 -26.96 92.5139 -148.1508 154.2266 -86.2995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 224.19159999999988 AuxInfo=1/0/N:16,8,15,9,13,14,10,11,6,5,12,7,3,4,2,1/E:(5,6)(7,8)(13,14)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.1,14.1/rA:32SOO1O1CCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s1;s5;s5;s7;s7;;s10s12;s11s12;s12;s9;s5;s6;s6;s8;s8;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633099 0.000000 1.449826 2.513712 0.000000 1.450784 2.495837 2.530540 0.000000 3.960173 2.416264 4.511710 4.483852 0.000000 2.632078 1.422949 3.147637 3.119766 1.532322 0.000000 1.765197 2.679938 2.573952 2.591683 5.051849 4.037539 0.000000 5.143914 3.762256 5.534466 5.468743 1.528710 2.513841 6.441424 0.000000 4.433272 2.906050 4.730876 5.330781 1.509629 2.501139 5.222900 2.483368 0.000000 2.725892 3.469012 3.812183 2.923487 5.693806 4.798092 1.385269 7.085574 6.026958 0.000000 2.725427 3.468780 2.902459 3.829364 5.693535 4.797684 1.385311 7.110777 5.506801 2.415856 0.000000 4.535686 5.180370 5.127206 5.150010 7.316561 6.601685 2.770489 8.812218 7.198234 2.415840 2.416060 0.000000 4.024060 4.680033 4.940315 4.300217 6.818728 6.060521 2.399406 8.269542 6.974993 1.394857 2.789837 1.394844 0.000000 4.023757 4.679970 4.277555 4.960807 6.818671 6.060319 2.399381 8.291318 6.530932 2.789662 1.394949 1.394958 2.416100 0.000000 6.027011 6.616353 6.574660 6.598371 8.658851 8.039176 4.261814 10.172922 8.449190 3.781692 3.781764 1.491325 2.500027 2.499931 0.000000 5.079527 3.559391 5.513416 6.030819 2.515640 3.559611 5.460432 3.538089 1.338066 6.118663 5.613616 6.977615 6.849230 6.402249 8.075540 0.000000 4.198812 2.637666 5.041228 4.548629 1.098025 2.147323 5.063469 2.148249 2.138722 5.449273 5.828506 7.125993 6.505764 6.826765 8.407145 2.619688 0.000000 2.862411 2.057307 3.545202 2.802658 2.166878 1.096108 4.386799 2.734014 3.451342 4.944148 5.363625 7.011197 6.283149 6.618430 8.462811 4.470997 2.487804 0.000000 2.856769 2.062236 2.830767 3.506140 2.180186 1.096849 4.387852 2.789416 2.755985 5.363030 4.949717 7.016332 6.620242 6.290159 8.469013 3.972904 3.069515 1.777207 0.000000 5.280339 4.056054 5.790081 5.308738 2.171878 2.761189 6.674612 1.095332 3.442736 7.189639 7.513501 9.125942 8.435885 8.713731 10.511810 4.449819 2.483403 2.525739 3.146338 0.000000 5.331272 4.107420 5.433945 5.755600 2.184726 2.782887 6.742617 1.096109 2.763532 7.550948 7.296288 9.207426 8.762610 8.544277 10.597373 3.979066 3.074837 3.094764 2.609947 1.771212 0.000000 6.069086 4.581484 6.499735 6.433165 2.176878 3.475448 7.227377 1.095733 2.731201 7.813482 7.841437 9.432851 8.917538 8.942235 10.729745 3.484482 2.498681 3.743437 3.797046 1.768853 1.772111 0.000000 4.670839 3.352703 4.629579 5.685801 2.232020 2.853869 5.557328 2.838826 1.087488 6.542668 5.671005 7.594868 7.501475 6.754796 8.858482 2.087602 3.104773 3.858015 2.670036 3.857732 2.680997 3.155270 0.000000 2.889205 3.537100 4.176715 2.572806 5.593591 4.695972 2.164328 6.883639 6.180731 1.085670 3.407274 3.391733 2.141307 3.875155 4.640197 6.351704 5.235970 4.613041 5.381991 6.830572 7.432034 7.620490 6.788937 0.000000 2.889499 3.537154 2.556357 4.190695 5.593264 4.695785 2.164964 6.930220 5.241866 3.407622 1.085626 3.391540 3.875263 2.140806 4.639623 5.454170 5.921139 5.386650 4.621082 7.427915 6.962968 7.671744 5.202026 4.318168 0.000000 4.873354 5.466419 5.897602 4.909059 7.488697 6.795198 3.381442 8.910400 7.740862 2.147465 3.876580 2.161926 1.086799 3.405545 2.718756 7.554188 7.048456 6.908732 7.447158 8.996657 9.487967 9.519090 8.354612 2.450802 4.962045 0.000000 4.872983 5.466291 4.886886 5.917482 7.488507 6.794852 3.381465 8.946356 7.015488 3.876421 2.147559 2.162007 3.405520 1.086814 2.718502 6.818621 7.570713 7.446431 6.917805 9.457345 9.125669 9.560226 7.127634 4.961951 2.450039 4.311288 0.000000 6.503484 6.958822 7.235110 6.942368 8.880925 8.366303 4.768116 10.392069 8.738903 4.025796 4.523938 2.145359 2.655431 3.363019 1.095309 8.274475 8.497084 8.729997 8.915097 10.685046 10.916193 10.888637 9.261864 4.708283 5.456388 2.470121 3.701285 0.000000 6.483813 7.283315 6.929914 6.957820 9.447693 8.699008 4.749361 10.941376 9.295493 4.265124 4.264089 2.131214 3.015886 3.014150 1.094506 9.013385 9.240283 9.064570 9.068268 11.236879 11.321236 11.561768 9.652537 5.082642 5.080636 3.137139 3.134185 1.779318 0.000000 6.503094 6.957723 6.920619 7.256421 8.879244 8.365102 4.767876 10.403115 8.483177 4.523168 4.026154 2.145302 3.362274 2.656031 1.095362 8.006961 8.676856 8.907851 8.738284 10.844923 10.787890 10.901509 8.831353 5.456051 4.707982 3.700364 2.471297 1.760892 1.779434 0.000000 5.730882 4.337260 5.989208 6.822442 3.498765 4.433244 5.951675 4.410411 2.106056 6.688439 5.858684 7.213857 7.285243 6.531890 8.206987 1.084469 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3.906741 4.315991 2.558591 6.312726 5.284324 2.173613 7.713414 6.423197 1.094541 3.458147 3.469084 2.198196 3.930166 4.749063 6.715509 6.307633 5.671166 5.481804 7.924402 7.984299 8.509312 6.620334 0.000000 2.951660 3.289712 2.934014 4.476818 4.071967 4.084263 2.179990 5.515574 3.198871 3.461614 1.094229 3.467391 3.932328 2.192562 4.743466 2.940967 4.232900 5.103062 4.200941 6.266831 5.753834 5.904652 3.394181 4.349492 0.000000 4.978336 5.740811 6.163950 5.041451 7.877405 7.202755 3.402502 9.399581 7.739801 2.169093 3.934079 2.180133 1.095794 3.439487 2.757576 7.598428 7.656874 7.702315 7.530715 9.709767 9.803485 10.008281 8.073431 2.527718 5.028087 0.000000 4.995173 5.337213 5.279887 6.230353 6.226459 6.371245 3.401337 7.697601 5.372060 3.931811 2.167798 2.181104 3.439112 1.095891 2.755780 4.614866 6.064313 7.291223 6.650813 8.410525 8.087655 7.913240 5.728823 5.026016 2.518485 4.346554 0.000000 6.676987 7.151408 7.623827 7.166309 8.826747 8.553482 4.836554 10.377699 8.446752 4.103014 4.624375 2.180535 2.706662 3.437508 1.103512 7.901290 8.449355 9.177299 8.982438 10.809216 10.890200 10.759440 8.903218 4.824895 5.585359 2.491639 3.765789 0.000000 6.635076 7.404003 7.239080 7.285425 8.927712 8.706462 4.803313 10.464849 8.275315 4.359535 4.327207 2.171322 3.099482 3.054262 1.107222 7.686407 8.727344 9.486470 8.951709 11.047340 10.838359 10.822553 8.556581 5.216282 5.166015 3.226374 3.148504 1.780665 0.000000 6.681811 6.997607 7.357892 7.542884 8.237347 8.255053 4.835430 9.754846 7.634941 4.609144 4.117155 2.180098 3.418373 2.728678 1.103833 6.864625 7.858726 9.010042 8.680972 10.317091 10.274140 9.983348 8.114814 5.569784 4.838100 3.736630 2.532988 1.787717 1.779991 0.000000 5.121333 4.636155 4.547286 6.732266 3.549557 4.554508 5.011597 4.445177 2.144763 6.327603 3.997563 6.074782 6.761566 4.686027 7.062886 1.096555 3.762586 5.556227 4.693785 5.452636 4.692806 4.289416 2.471952 7.145645 2.969904 7.842386 4.389387 7.955353 7.512532 6.763256 0.000000 5.072156 3.989948 5.038233 6.575607 2.823835 4.005591 4.905585 3.858981 2.145398 6.068270 4.090283 5.927321 6.493666 4.724543 6.916693 1.097495 2.482498 4.804280 4.575643 4.636071 4.524523 3.664085 3.114703 6.819333 3.342662 7.501804 4.581342 7.626442 7.609420 6.569127 1.869311 0.000000 0.7406224 0.2754312 0.2230982 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= 190 191 191 191 191 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 43748 LenC2= 7825 LenP2D= 24883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.33D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1088.74263215720 -1088.76820931940 -0.025577162201 -1089.16526028309 -0.397050963690 -1089.14684725509 0.018413027993 -1089.32649549353 -0.179648238439 -1089.36234266822 -0.035847174685 -1089.36473786812 -0.002395199897 -1089.36515697039 -0.000419102276 -1089.36517462425 -0.000017653860 -1089.36517912367 -0.000004499422 -1089.36504889691 0.000130226765 -1089.36504896038 -0.000000063470 -1089.36504912103 -0.000000160647 -1089.36504927673 -0.000000155700 -1089.36504929483 -0.000000018103 -1089.36504929616 -0.000000001335 -1089.36504929627 -0.000000000106 -1089.36504929633 -0.000000000058 -1089.36504929631 0.000000000013 -1089.36504930 19 1.087028025471e+03 -5.049241773247e+03 1.627232371003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.63245219e-01 1.47619814e+00 4.55195540e-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 31 32 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.055998584 0.080172443 0.022865119 -0.024147911 0.076585003 0.024592845 -0.024218534 -0.041836214 -0.174643750 -0.007055360 -0.133277617 0.120623630 0.005027189 0.006222694 -0.006509520 -0.027671312 -0.013012425 0.000624645 0.013862420 0.020691411 0.006679750 -0.004248641 -0.006161863 0.002370218 0.000942346 -0.007278058 0.004349654 0.000962839 -0.003536114 0.018240428 -0.001040901 0.007584365 -0.017296900 0.012239691 0.009182192 0.002080666 -0.002571847 -0.005769618 0.006253204 -0.003598796 -0.001463694 -0.007804934 0.003991805 0.007327288 0.002069701 0.002178669 0.010567371 -0.000226231 0.003331690 0.002035073 0.004242476 -0.003329377 -0.006687817 0.005370284 -0.004440493 -0.001424102 -0.007663625 -0.002383689 -0.006115340 0.004297223 -0.002216256 -0.001674673 -0.005991023 -0.001805180 0.004435540 0.000896531 -0.003092281 -0.004999767 -0.008383026 -0.005318730 -0.005032720 0.002321721 -0.005738797 -0.003042929 -0.003999382 0.003428663 0.000898770 0.004520658 0.002873191 0.003445265 -0.003562963 0.003197140 0.000266242 0.005427355 0.007907454 -0.002089903 -0.001171709 0.002588501 0.003427884 -0.004602353 0.001229966 0.007746887 -0.003265667 0.003117956 0.002814427 0.007294976 0.174643750 0.029995517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.44608991902 -1089.44612999853 -0.000040079506 -1089.44612309610 0.000006902433 -1089.44613031249 -0.000007216393 -1089.44613050813 -0.000000195641 -1089.44613055322 -0.000000045093 -1089.44613056359 -0.000000010369 -1089.44613056389 -0.000000000294 -1089.44613056388 0.000000000009 -1089.44613056389 -0.000000000010 -1089.44613056 10 1.084924806229e+03 -5.002950992502e+03 1.605836366323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 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 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 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0.88496 0.78524 -0.10012 -0.12513 0.07616 1.17440 0.81406 0.75358 0.55160 0.90548 0.88680 0.81726 0.18261 0.06032 0.22136 1.17440 0.81406 0.75360 0.55137 0.88655 0.91311 0.81051 0.03854 0.22058 0.20416 1.17419 0.81433 0.72353 0.73343 0.88982 0.91389 0.93175 0.17132 0.20951 0.23647 1.17445 0.81427 0.75294 0.60297 0.79039 0.89385 0.92781 0.26594 0.14932 0.25592 0.51376 0.25919 0.51356 0.26055 0.50681 0.26284 0.51006 0.27278 0.50938 0.27685 0.50973 0.25407 0.51318 0.24938 0.50596 0.20266 0.50634 0.20909 0.51411 0.23968 0.51419 0.24059 0.50942 0.25956 0.50526 0.25015 0.50898 0.25977 0.51299 0.27207 0.51225 0.26573 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 31 32 S O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.971863 -0.398227 -0.517707 -0.503403 -0.161677 -0.286155 -0.040327 -0.702534 0.001143 -0.261057 -0.193674 0.453098 -0.367466 -0.366866 -0.798247 -0.627833 0.227044 0.225896 0.230344 0.217158 0.213774 0.236205 0.237440 0.291384 0.284571 0.246210 0.245223 0.231013 0.244590 0.231248 0.214944 0.222024 0.00000 8.64248445e-01 1.77394642e+00 3.84832806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1967 4.5089 0.9781 5.1101 -78.8856 -111.6509 -107.5240 3.9332 0.0063 -3.7757 20.4679 -12.2974 -8.1705 3.9332 0.0063 -3.7757 71.8848 101.6464 -7.7167 29.4879 14.1395 23.2949 13.8683 23.6710 -4.4084 -5.6585 -4415.5983 -1689.9125 -463.8422 16.2656 -51.9914 -79.5613 73.5506 -81.4549 47.6259 -1025.4256 -849.2162 -337.4317 9.0388 -40.1361 -47.7178 0 -1089.4461306 4.165E-9 1.987E-5 15.2174019,-9.1428083,-6.0745937,2.9242088,0.0046712,-2.8071307 C01 [X(C12H16O3S1)] 0.8642484 1.7739464 0.3848328 @ 0.000061155 0.000003211 0.000054013 0.000008756 0.000003390 0.000004691 -0.000022202 -0.000000682 -0.000060594 -0.000015811 0.000008854 -0.000001514 0.000054211 0.000010839 -0.000005876 -0.000031986 -0.000014543 0.000009197 -0.000016723 -0.000087024 0.000012953 -0.000011178 -0.000010971 0.000008401 -0.000020800 -0.000016056 0.000013967 -0.000020513 0.000024882 -0.000030304 0.000021223 0.000066006 -0.000005096 0.000026916 -0.000015078 0.000014633 0.000010959 0.000009218 0.000002014 -0.000050912 -0.000011470 -0.000019318 0.000005208 -0.000006811 -0.000002978 0.000011257 0.000014008 0.000008838 -0.000004275 -0.000002686 0.000003712 0.000000585 0.000002151 0.000001380 0.000005356 -0.000002243 -0.000005642 -0.000004021 0.000003952 0.000010120 -0.000001555 -0.000004502 0.000005594 -0.000006981 -0.000000952 0.000006053 -0.000008435 0.000006697 -0.000002766 0.000009617 -0.000005663 0.000000210 -0.000001805 0.000001679 -0.000001996 0.000003240 -0.000002634 -0.000010801 0.000004290 0.000004428 -0.000003341 0.000001673 0.000001432 -0.000006605 -0.000001175 0.000011106 -0.000009737 -0.000001177 0.000008146 0.000001140 -0.000002359 0.000004165 0.000002475 -0.000002535 -0.000002850 0.000007176 224.19159999999988 AuxInfo=1/0/N:16,8,15,9,13,14,10,11,6,5,12,7,3,4,2,1/E:(5,6)(7,8)(13,14)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.1,14.1/rA:32SOO1O1CCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s1;s5;s5;s7;s7;;s10s12;s11s12;s12;s9;s5;s6;s6;s8;s8;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000117137 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.19159999999988 0 1 AuxInfo=1/0/N:16,8,15,9,13,14,10,11,6,5,12,7,3,4,2,1/E:(5,6)(7,8)(13,14)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.1,14.1/rA:32SOO1O1CCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s1;s5;s5;s7;s7;;s10s12;s11s12;s12;s9;s5;s6;s6;s8;s8;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19449.inp" -scrdir="/scratch/" chk=000117137-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 000117137 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000472 0.000085 0.079763 0.030298 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.022798e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.7436991701 200 460 200 64 64 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 32 32 32 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 0 0 224.19159999999988 AuxInfo=1/0/N:16,8,15,9,13,14,10,11,6,5,12,7,3,4,2,1/E:(5,6)(7,8)(13,14)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.1,14.1/rA:32SOO1O1CCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s1;s5;s5;s7;s7;;s10s12;s11s12;s12;s9;s5;s6;s6;s8;s8;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.878341 0.000000 1.625380 2.813131 0.000000 1.618705 2.872698 2.802337 0.000000 3.919598 2.477707 3.883383 5.110698 0.000000 2.824021 1.480013 3.066441 3.730724 1.546898 0.000000 1.871206 2.816923 2.898818 2.845046 4.792539 4.119545 0.000000 5.196526 3.820407 4.947082 6.218509 1.555411 2.517759 6.283080 0.000000 3.953460 3.068495 3.493010 5.421408 1.517569 2.536274 4.540650 2.523799 0.000000 2.809316 3.741251 4.065267 3.063999 5.963165 5.158280 1.403218 7.447054 5.873224 0.000000 2.827593 3.385586 3.281117 4.126923 4.722971 4.493339 1.404056 6.236536 4.100733 2.476883 0.000000 4.666791 5.268984 5.481504 5.404069 6.912764 6.612380 2.795806 8.465036 6.441153 2.467482 2.469191 0.000000 4.123017 4.885921 5.224564 4.469006 6.920229 6.321162 2.406690 8.454994 6.693507 1.412089 2.838289 1.419937 0.000000 4.133902 4.621386 4.647225 5.244508 5.898490 5.797140 2.405338 7.424177 5.228566 2.835935 1.411312 1.421339 2.445134 0.000000 6.183507 6.721282 6.947079 6.869524 8.243250 8.056331 4.312754 9.790053 7.709794 3.856448 3.856425 1.517186 2.552709 2.552302 0.000000 4.634153 3.811927 4.288532 6.198341 2.553492 3.665331 4.687998 3.561835 1.356416 5.984850 3.881547 6.016869 6.538466 4.717456 7.110581 0.000000 4.320490 2.623945 4.605024 5.474079 1.107048 2.163306 4.872835 2.181322 2.152852 5.919763 4.754977 6.697374 6.745916 5.763630 7.941472 2.669212 0.000000 3.507131 2.085480 3.955338 4.012025 2.202749 1.106122 4.864060 2.690608 3.495832 5.715930 5.401473 7.346400 6.916411 6.661054 8.782318 4.602972 2.567710 0.000000 2.712167 2.135413 2.451441 3.572633 2.187544 1.109934 4.289479 2.843933 2.720119 5.393440 4.689307 6.937866 6.628642 6.075765 8.418290 3.986474 3.082797 1.805890 0.000000 5.572889 4.052200 5.549203 6.368845 2.209702 2.751316 6.742714 1.106146 3.491426 7.781136 6.866634 8.975570 8.835613 8.051503 10.314251 4.498963 2.533726 2.457858 3.218242 0.000000 5.262836 4.208959 4.723973 6.233898 2.209793 2.794127 6.542253 1.106620 2.790438 7.756211 6.533058 8.879537 8.839270 7.801363 10.250585 3.982898 3.109716 3.033702 2.672240 1.790448 0.000000 6.051264 4.647499 5.739534 7.187888 2.197920 3.487206 6.943346 1.103520 2.773858 8.142873 6.702979 8.898217 9.038445 7.782972 10.135892 3.477794 2.524519 3.718818 3.846006 1.791458 1.785656 0.000000 3.923828 3.480741 3.030079 5.354572 2.223998 2.822882 4.736029 2.887849 1.101813 6.115097 4.354678 6.802999 7.014407 5.567171 8.110846 2.126455 3.113477 3.816304 2.547432 3.898776 2.712170 3.241616 0.000000 2.910888 3.906741 4.315991 2.558591 6.312727 5.284324 2.173614 7.713414 6.423197 1.094541 3.458147 3.469084 2.198196 3.930166 4.749063 6.715509 6.307633 5.671167 5.481803 7.924402 7.984299 8.509312 6.620335 0.000000 2.951660 3.289712 2.934014 4.476818 4.071967 4.084263 2.179989 5.515574 3.198872 3.461614 1.094229 3.467391 3.932327 2.192562 4.743466 2.940968 4.232900 5.103063 4.200941 6.266831 5.753833 5.904652 3.394182 4.349492 0.000000 4.978337 5.740810 6.163950 5.041451 7.877405 7.202755 3.402502 9.399580 7.739801 2.169093 3.934078 2.180133 1.095795 3.439486 2.757575 7.598428 7.656873 7.702316 7.530715 9.709767 9.803485 10.008280 8.073431 2.527718 5.028087 0.000000 4.995174 5.337213 5.279887 6.230353 6.226459 6.371245 3.401337 7.697600 5.372060 3.931811 2.167798 2.181104 3.439112 1.095891 2.755781 4.614867 6.064313 7.291223 6.650813 8.410526 8.087655 7.913240 5.728823 5.026017 2.518485 4.346554 0.000000 6.676987 7.151408 7.623827 7.166309 8.826747 8.553481 4.836554 10.377698 8.446752 4.103014 4.624374 2.180535 2.706662 3.437508 1.103512 7.901290 8.449354 9.177299 8.982438 10.809216 10.890200 10.759440 8.903219 4.824895 5.585359 2.491639 3.765789 0.000000 6.635076 7.404003 7.239081 7.285426 8.927713 8.706462 4.803314 10.464849 8.275315 4.359536 4.327207 2.171322 3.099483 3.054262 1.107222 7.686407 8.727345 9.486471 8.951709 11.047341 10.838359 10.822553 8.556581 5.216283 5.166015 3.226374 3.148504 1.780665 0.000000 6.681812 6.997607 7.357892 7.542884 8.237347 8.255053 4.835430 9.754845 7.634941 4.609144 4.117155 2.180098 3.418373 2.728678 1.103834 6.864625 7.858726 9.010042 8.680972 10.317091 10.274140 9.983347 8.114815 5.569784 4.838100 3.736630 2.532988 1.787717 1.779991 0.000000 5.121334 4.636155 4.547287 6.732267 3.549557 4.554509 5.011597 4.445177 2.144764 6.327604 3.997564 6.074783 6.761566 4.686028 7.062886 1.096556 3.762586 5.556228 4.693785 5.452636 4.692806 4.289416 2.471952 7.145645 2.969905 7.842386 4.389388 7.955354 7.512532 6.763257 0.000000 5.072157 3.989947 5.038233 6.575607 2.823835 4.005592 4.905584 3.858980 2.145399 6.068269 4.090283 5.927320 6.493665 4.724543 6.916693 1.097495 2.482498 4.804280 4.575643 4.636071 4.524522 3.664085 3.114704 6.819333 3.342662 7.501804 4.581342 7.626442 7.609420 6.569127 1.869312 0.000000 C12H16O3S 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 0 0 224.19159999999988 AuxInfo=1/0/N:16,8,15,9,13,14,10,11,6,5,12,7,3,4,2,1/E:(5,6)(7,8)(13,14)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.1,14.1/rA:32SOO1O1CCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s1;s5;s5;s7;s7;;s10s12;s11s12;s12;s9;s5;s6;s6;s8;s8;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7406224 0.2754312 0.2230982 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= 43748 LenC2= 7825 LenP2D= 24883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.33D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1088.79519219895 -1088.51315729089 0.282034908066 -1088.60476469406 -0.091607403171 -1088.57937726834 0.025387425721 -1089.40166384796 -0.822286579619 -1089.28629100665 0.115372841304 -1089.40630138061 -0.120010373956 -1089.44437041655 -0.038069035943 -1089.44551950424 -0.001149087692 -1089.44586861409 -0.000349109846 -1089.44588907304 -0.000020458947 -1089.44589201943 -0.000002946399 -1089.44619458641 -0.000302566972 -1089.44619502375 -0.000000437343 -1089.44619486447 0.000000159283 -1089.44619523865 -0.000000374186 -1089.44619542673 -0.000000188074 -1089.44619542984 -0.000000003115 -1089.44619543191 -0.000000002066 -1089.44619543234 -0.000000000436 -1089.44619543240 -0.000000000058 -1089.44619543241 -0.000000000008 -1089.44619543 22 1.084924445422e+03 -5.002950614552e+03 1.605836274527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084761. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 3.81D+02 8.14D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 2.60D+02 2.77D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 7.67D-01 1.45D-01. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 3.94D-04 1.80D-03. 62 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 3.42D-08 1.68D-05. 7 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 2.84D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 9.22D-16 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 456 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.457 -15.755 170.619 7.060 10.263 112.900 349.913 -16.798 375.044 35.316 33.814 256.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1744.900S 2017-08-21T20:22:10.000+02:00 -88.30657 -18.79380 -18.77801 -18.77624 -9.96717 -9.94960 -9.94581 -9.94009 -9.93976 -9.93179 -9.93173 -9.91480 -9.91146 -9.90649 -9.89439 -9.89357 -7.89741 -5.91717 -5.91578 -5.91458 -0.99123 -0.91073 -0.89021 -0.81385 -0.74366 -0.73645 -0.70648 -0.67660 -0.66523 -0.62512 -0.59523 -0.57998 -0.54999 -0.54225 -0.50239 -0.49073 -0.46113 -0.44731 -0.43406 -0.42040 -0.41602 -0.40764 -0.40464 -0.40283 -0.39402 -0.38101 -0.37578 -0.36101 -0.34991 -0.34173 -0.33962 -0.33585 -0.32752 -0.32339 -0.30638 -0.29218 -0.26251 -0.26046 -0.25819 -0.25272 -0.24882 -0.24727 -0.23509 -0.22387 -0.11612 -0.08133 -0.06501 -0.03289 -0.02737 0.00348 0.01524 0.07072 0.07420 0.08117 0.09344 0.09746 0.11380 0.12108 0.12375 0.12509 0.13155 0.13980 0.14288 0.14583 0.14766 0.16247 0.16359 0.17737 0.17929 0.18204 0.18496 0.19844 0.20021 0.21348 0.22810 0.23728 0.24838 0.25302 0.26271 0.26650 0.27641 0.28619 0.29425 0.29848 0.31389 0.32221 0.32638 0.33260 0.33884 0.34156 0.34998 0.35843 0.36290 0.37614 0.37634 0.38591 0.39152 0.39516 0.40219 0.40618 0.41405 0.43483 0.44506 0.45282 0.47463 0.48590 0.49155 0.50237 0.51919 0.52811 0.55884 0.57767 0.60056 0.60395 0.60977 0.62707 0.63478 0.64323 0.65251 0.69770 0.71968 0.72905 0.73819 0.75291 0.78206 0.79707 0.81520 0.83763 0.85838 0.87156 0.87742 0.92160 0.92865 0.94357 0.95276 0.97249 0.98507 0.99986 1.00730 1.02929 1.04770 1.05659 1.07254 1.07404 1.08214 1.09265 1.13523 1.15750 1.17456 1.19321 1.20556 1.24210 1.25806 1.32155 1.32396 1.34867 1.42255 1.43544 1.48442 1.69922 5.04483 5.09955 5.15252 7.34900 22.26843 22.39819 22.50494 22.51873 22.55038 22.59003 22.60035 22.63288 22.65495 22.67851 22.69439 22.76052 41.40351 41.42615 41.49980 191.58634 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 31 32 S O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.971466 -0.398057 -0.517580 -0.503397 -0.161212 -0.286665 -0.040454 -0.702593 0.001247 -0.260869 -0.193721 0.453152 -0.367597 -0.366798 -0.798225 -0.627880 0.226983 0.225952 0.230469 0.217147 0.213761 0.236189 0.237347 0.291416 0.284669 0.246231 0.245237 0.231005 0.244592 0.231249 0.214939 0.221995 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 O O O C C C C C C C C C C C C 0.971466 -0.398057 -0.517580 -0.503397 0.065770 0.169756 -0.040454 -0.035495 0.238594 0.030547 0.090948 0.453152 -0.121365 -0.121561 -0.091378 -0.190947 0.00000 -9.91802947e-01 1.65584589e+00 -5.61466562e-01 2.19456876e+02 -1.57548399e+01 1.70618504e+02 7.06029383e+00 1.02626333e+01 1.12900007e+02 -15.4092 -6.3751 -0.0019 -0.0018 -0.0016 4.6714 9.9647 24.8834 32.2090 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 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|A|A|A|A|A|A -14.7411 23.3240 32.1568 35.4920 48.9040 74.2906 85.9831 129.6359 147.3310 168.9448 208.7462 212.6540 228.1905 247.4829 285.4723 290.3448 306.6572 326.3642 359.1729 388.1460 406.0687 416.0844 458.7938 491.4423 502.6595 536.9064 595.5438 621.5614 685.2272 703.7315 778.5819 798.2871 821.8196 829.8831 847.4684 887.0930 927.3371 938.3731 949.4451 952.7287 960.5747 983.3614 985.6910 989.6901 993.4022 1004.1866 1049.0737 1054.4877 1060.2048 1122.6515 1132.3346 1173.1359 1188.9969 1219.2491 1239.2717 1273.9957 1293.3470 1301.3221 1319.5787 1346.1881 1382.3571 1383.7894 1393.4024 1397.2939 1428.1179 1447.7541 1470.1804 1473.3948 1473.4048 1474.6909 1477.9066 1594.3996 1595.0718 1655.6724 2967.7349 2976.7860 2980.9209 3009.1302 3046.4857 3063.7720 3069.6103 3075.9599 3089.2274 3091.0404 3092.9172 3138.1739 3140.1471 3165.0981 3167.7960 3188.4841 1.0219 3.6963 4.0124 4.5523 4.3857 2.8024 4.1495 6.2597 4.9434 3.7792 1.9359 1.7530 6.1922 4.6783 4.0723 2.4315 3.3032 2.1681 4.5726 5.0378 2.9287 3.9326 5.0402 3.0923 3.2807 6.4011 6.3741 6.9590 1.7218 3.3198 4.9528 2.0372 1.5108 6.4148 1.2557 2.2959 1.6494 1.6305 1.9601 10.2281 1.3187 1.3782 1.2622 1.5245 4.3915 1.1500 1.5977 2.4884 3.3025 1.2973 2.1721 1.7548 1.1300 3.0947 1.2954 1.2675 1.2233 1.2576 1.3315 1.2188 5.0489 1.2521 2.8903 1.2261 1.1939 1.0810 1.1065 1.0939 1.0855 2.0051 1.0585 6.4403 6.4057 4.7225 1.0582 1.0359 1.0389 1.0843 1.1045 1.0948 1.0973 1.0693 1.0921 1.0927 1.1001 1.0895 1.0896 1.0955 1.0970 1.1144 0.0001 0.0012 0.0024 0.0034 0.0062 0.0091 0.0181 0.0620 0.0632 0.0636 0.0497 0.0467 0.1900 0.1688 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