Gaussian 09 GINC-KIMIK2070 CBGUSER 000257470 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.17569999999984 0 1 AuxInfo=1/0/N:10,15,16,13,8,11,12,14,9,17,7,4,5,6,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30SO1O1OOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s1;s7;s4s8;s9;s9;s12;s13;s14s15;s5s6s14;s8;s8;s10;s10;s10;s11;s11;s12;s13;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9204.inp" -scrdir="/scratch/" chk=000257470.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 000257470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 2 3 7 9 11 29 17 30 17 8 10 11 18 19 12 13 20 21 22 23 24 14 25 15 26 16 17 16 27 28 1.4599 1.4466 1.7344 1.7444 1.4234 1.0053 1.3803 0.9961 1.2101 1.484 1.4859 1.543 1.1165 1.1134 1.3936 1.3994 1.1057 1.1022 1.1041 1.1039 1.1067 1.4062 1.098 1.399 1.0993 1.4055 1.475 1.3962 1.0901 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 11 17 1 1 8 7 7 7 11 11 18 1 1 12 7 7 7 20 20 21 4 4 4 8 8 23 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 5 5 6 1 1 1 1 1 1 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 7 9 7 9 9 29 30 8 10 10 11 18 19 18 19 19 12 13 13 20 21 22 21 22 22 8 23 24 23 24 24 14 25 25 15 26 26 16 17 17 16 27 27 15 28 28 6 14 14 121.4822 107.9083 107.2152 110.5105 106.7927 100.9364 111.1528 112.0458 114.7792 113.7795 113.873 114.2933 107.8564 108.6299 109.8309 109.833 106.0551 120.4614 119.2486 120.2865 113.73 110.1753 109.3203 108.346 107.7964 107.2477 110.3873 110.2981 103.0925 111.2269 112.211 109.3395 119.5436 121.2369 119.2192 120.2182 119.8834 119.898 120.2117 118.3496 121.4387 119.9652 119.9856 120.049 119.7733 119.4847 120.742 119.242 111.5128 129.2448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 7 7 29 29 29 30 30 1 1 1 10 10 10 1 1 1 8 8 8 7 7 7 18 18 18 19 19 19 1 1 13 13 1 1 12 12 9 9 25 25 9 9 26 26 12 12 17 17 12 12 16 16 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 17 17 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 8 10 8 10 8 10 12 13 12 13 12 13 8 23 24 6 14 11 18 19 11 18 19 20 21 22 20 21 22 4 23 24 4 23 24 4 23 24 14 25 14 25 15 26 15 26 16 17 16 17 16 27 16 27 15 28 15 28 5 6 5 6 14 28 14 28 9.7171 143.3874 -125.2629 8.4074 122.0029 -104.3268 48.0737 -131.2407 179.7242 0.4099 -64.7403 115.9453 -67.5719 55.7466 172.3965 -0.3882 179.8147 68.92 -53.5224 -168.056 -64.7071 172.8506 58.317 -61.7464 176.395 58.7781 72.3499 -49.5087 -167.1256 -44.8652 -167.6425 69.5144 76.4946 -46.2828 -169.1259 -167.2354 69.9873 -52.8558 -179.7047 0.0892 -0.3975 179.3964 179.4499 -0.3133 0.1343 -179.6289 0.4496 -179.4897 -179.3486 0.7122 0.081 -179.7673 179.8441 -0.0042 -0.2372 179.7158 179.7001 -0.3469 -177.3114 2.9172 2.7501 -177.0213 -0.0285 -179.9809 179.8197 -0.1327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7856 LenP2D= 25374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.24D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00303 0.00544 0.00660 0.01053 0.01110 0.01629 0.01747 0.01803 0.01953 0.02027 0.02080 0.02108 0.02120 0.02123 0.02162 0.02197 0.03075 0.04872 0.05189 0.05381 0.05729 0.06173 0.06883 0.07802 0.09483 0.10109 0.10858 0.11352 0.11884 0.13523 0.13810 0.14998 0.15289 0.15920 0.15952 0.15994 0.16004 0.16056 0.16238 0.16280 0.17406 0.18030 0.19330 0.20886 0.21795 0.22030 0.22741 0.23498 0.24618 0.25026 0.25133 0.25423 0.26451 0.27118 0.28401 0.32017 0.32247 0.32962 0.33011 0.33279 0.33314 0.33540 0.33789 0.33836 0.33937 0.34204 0.34806 0.35274 0.35708 0.41295 0.41749 0.43692 0.44037 0.45389 0.45695 0.45953 0.46938 0.48246 0.48410 0.49613 0.59143 0.93336 0.99155 RFO step: Lambda=-2.07787706D-07. 1 2 0.00157016 0.00000099 0.00000089 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.12443 3.07775 3.65860 3.56560 2.75119 1.89765 2.64868 1.87960 2.36740 2.82213 2.81142 2.93569 2.08963 2.09613 2.64233 2.65603 2.08915 2.09063 2.08197 2.10194 2.08672 2.68157 2.06920 2.67174 2.06868 2.68013 2.81715 2.66824 2.06789 2.06594 2.13567 1.93380 1.83594 1.88374 1.87381 1.76289 1.92037 1.90373 1.90944 1.91236 2.02181 2.04807 1.87670 1.84180 1.91700 1.90482 1.86647 2.07020 2.05057 2.16209 1.98878 1.85147 1.90504 1.92025 1.90114 1.89487 1.98711 1.95074 1.83729 1.87380 1.93235 1.88055 2.05141 2.13086 2.10051 2.05543 2.10118 2.12630 2.09926 2.05286 2.13106 2.09925 2.08793 2.09600 2.09877 2.07613 2.10824 2.13193 1.95964 2.19161 -0.16830 2.06573 -2.54979 -0.31576 1.77017 -2.27899 0.37595 -2.73936 2.67566 -0.43965 -1.63673 1.53114 -0.75540 1.37150 -2.87495 -0.00439 3.14007 1.46707 -0.70288 -2.69054 -0.70436 -2.87431 1.42121 -1.27994 2.88801 0.84941 0.88998 -1.22526 3.01933 -0.82753 -2.99644 1.23831 1.32202 -0.84689 -2.89532 -2.92016 1.19411 -0.85433 -3.13258 -0.02156 -0.01907 3.09195 3.12787 0.01150 0.01407 -3.10230 0.00895 -3.13478 -3.10263 0.03683 0.00121 -3.13735 3.11720 -0.02136 0.00527 3.13773 -3.13409 -0.00163 -3.12043 0.02415 0.01899 -3.11961 -0.01048 3.14041 3.12807 -0.00423 0.00010 0.00000 -0.00006 0.00002 -0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00007 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00004 -0.00006 -0.00004 -0.00006 0.00013 -0.00002 0.00001 -0.00007 0.00003 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00010 0.00006 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00061 0.00006 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00007 0.00005 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00018 -0.00017 -0.00013 0.00010 -0.00017 0.00018 -0.00007 0.00001 -0.00023 -0.00033 -0.00023 -0.00004 -0.00008 -0.00003 -0.00005 0.00013 0.00007 0.00000 0.00000 0.00001 -0.00002 -0.00012 0.00007 -0.00006 0.00009 0.00003 -0.00019 0.00005 0.00002 0.00003 0.00004 0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00143 0.00075 0.00124 0.00055 0.00131 0.00062 0.00035 0.00036 0.00038 0.00039 0.00051 0.00052 -0.00095 -0.00101 -0.00090 0.00005 0.00003 -0.00049 -0.00033 -0.00036 0.00031 0.00047 0.00043 0.00081 0.00098 0.00097 0.00006 0.00023 0.00023 0.00026 0.00030 0.00019 0.00008 0.00012 0.00001 0.00022 0.00026 0.00015 0.00011 0.00007 0.00010 0.00006 -0.00005 0.00013 -0.00004 0.00014 -0.00011 -0.00005 -0.00007 -0.00001 -0.00001 0.00003 -0.00019 -0.00015 0.00006 0.00000 0.00000 -0.00006 0.00012 0.00009 0.00018 0.00015 0.00000 0.00006 -0.00005 0.00002 0.00012 0.00004 -0.00089 0.00011 -0.00015 0.00001 -0.00009 -0.00001 0.00002 0.00024 0.00032 0.00008 -0.00001 -0.00007 -0.00003 0.00002 -0.00004 0.00003 -0.00009 -0.00002 -0.00004 0.00001 -0.00001 -0.00004 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00037 -0.00012 -0.00020 -0.00014 -0.00034 0.00045 -0.00017 0.00003 0.00017 0.00034 0.00028 -0.00003 0.00008 0.00001 -0.00028 0.00017 0.00007 0.00006 -0.00007 0.00001 -0.00003 -0.00008 0.00001 0.00006 -0.00001 0.00005 -0.00026 0.00017 0.00013 -0.00004 -0.00001 0.00003 0.00001 0.00006 -0.00006 -0.00001 -0.00009 0.00010 -0.00002 -0.00004 0.00006 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00004 0.00000 -0.00004 -0.00025 0.00048 -0.00053 0.00020 -0.00030 0.00043 0.00060 0.00059 0.00070 0.00069 0.00062 0.00061 -0.00064 -0.00076 -0.00056 -0.00004 0.00007 -0.00003 0.00030 0.00018 -0.00084 -0.00052 -0.00063 -0.00093 -0.00093 -0.00095 -0.00020 -0.00020 -0.00022 0.00065 0.00064 0.00063 0.00050 0.00049 0.00048 0.00052 0.00051 0.00050 -0.00011 -0.00016 -0.00010 -0.00016 0.00010 0.00016 0.00009 0.00015 0.00009 0.00005 0.00015 0.00010 -0.00006 -0.00013 -0.00013 -0.00020 -0.00008 -0.00007 -0.00003 -0.00002 0.00040 0.00052 0.00036 0.00047 0.00006 0.00005 0.00013 0.00012 0.00016 0.00009 -0.00028 0.00017 -0.00014 -0.00002 -0.00011 -0.00002 0.00003 0.00026 0.00039 0.00012 0.00000 -0.00007 -0.00005 0.00003 -0.00002 0.00005 -0.00014 -0.00004 -0.00007 0.00001 -0.00002 -0.00004 0.00002 -0.00003 -0.00003 0.00003 -0.00001 0.00001 0.00055 -0.00028 -0.00034 -0.00004 -0.00051 0.00063 -0.00024 0.00004 -0.00005 0.00001 0.00005 -0.00007 0.00000 -0.00002 -0.00032 0.00030 0.00014 0.00005 -0.00007 0.00002 -0.00004 -0.00020 0.00008 0.00000 0.00009 0.00008 -0.00045 0.00022 0.00015 -0.00001 0.00003 0.00009 0.00001 0.00005 -0.00007 -0.00002 -0.00014 0.00015 -0.00003 -0.00004 0.00007 -0.00001 0.00005 -0.00004 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00119 0.00123 0.00071 0.00075 0.00101 0.00106 0.00095 0.00095 0.00108 0.00108 0.00113 0.00113 -0.00159 -0.00177 -0.00147 0.00001 0.00010 -0.00052 -0.00004 -0.00019 -0.00053 -0.00005 -0.00020 -0.00012 0.00005 0.00002 -0.00014 0.00003 0.00000 0.00090 0.00093 0.00082 0.00058 0.00061 0.00050 0.00074 0.00077 0.00065 0.00000 -0.00010 0.00000 -0.00010 0.00005 0.00029 0.00005 0.00029 -0.00001 0.00000 0.00008 0.00009 -0.00008 -0.00010 -0.00032 -0.00034 -0.00002 -0.00007 -0.00003 -0.00009 0.00052 0.00061 0.00054 0.00063 0.00006 0.00012 0.00008 0.00014 3.12459 3.07784 3.65832 3.56576 2.75105 1.89763 2.64857 1.87959 2.36743 2.82239 2.81181 2.93581 2.08962 2.09606 2.64228 2.65607 2.08913 2.09068 2.08183 2.10190 2.08666 2.68158 2.06918 2.67170 2.06870 2.68010 2.81712 2.66827 2.06788 2.06595 2.13622 1.93351 1.83560 1.88370 1.87330 1.76353 1.92013 1.90377 1.90939 1.91237 2.02187 2.04801 1.87671 1.84178 1.91667 1.90512 1.86661 2.07025 2.05051 2.16210 1.98874 1.85126 1.90512 1.92025 1.90122 1.89495 1.98666 1.95096 1.83744 1.87379 1.93238 1.88064 2.05142 2.13091 2.10044 2.05541 2.10104 2.12644 2.09924 2.05281 2.13114 2.09924 2.08797 2.09597 2.09880 2.07613 2.10822 2.13195 1.95967 2.19156 -0.16711 2.06696 -2.54907 -0.31500 1.77118 -2.27794 0.37690 -2.73841 2.67674 -0.43857 -1.63561 1.53227 -0.75699 1.36973 -2.87641 -0.00438 3.14017 1.46655 -0.70292 -2.69073 -0.70489 -2.87436 1.42101 -1.28007 2.88805 0.84943 0.88984 -1.22523 3.01933 -0.82663 -2.99551 1.23912 1.32261 -0.84628 -2.89483 -2.91943 1.19487 -0.85367 -3.13259 -0.02166 -0.01908 3.09185 3.12792 0.01179 0.01412 -3.10201 0.00894 -3.13478 -3.10255 0.03692 0.00113 -3.13745 3.11687 -0.02171 0.00525 3.13766 -3.13412 -0.00171 -3.11991 0.02476 0.01952 -3.11899 -0.01042 3.14053 3.12815 -0.00409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000027 0.005551 0.001570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.577101e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 2 3 7 9 11 29 17 30 17 8 10 11 18 19 12 13 20 21 22 23 24 14 25 15 26 16 17 16 27 28 1.6534 1.6287 1.936 1.8868 1.4559 1.0042 1.4016 0.9946 1.2528 1.4934 1.4877 1.5535 1.1058 1.1092 1.3983 1.4055 1.1055 1.1063 1.1017 1.1123 1.1042 1.419 1.095 1.4138 1.0947 1.4183 1.4908 1.412 1.0943 1.0932 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 7 11 17 1 1 8 7 7 7 11 11 18 1 1 12 7 7 7 20 20 21 4 4 4 8 8 23 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 5 5 6 1 1 1 1 1 1 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 7 9 7 9 9 29 30 8 10 10 11 18 19 18 19 19 12 13 13 20 21 22 21 22 22 8 23 24 23 24 24 14 25 25 15 26 26 16 17 17 16 27 27 15 28 28 6 14 14 122.365 110.7983 105.1916 107.9304 107.3614 101.0064 110.029 109.0756 109.4026 109.5704 115.8413 117.346 107.5273 105.5273 109.8358 109.138 106.9409 118.6138 117.4893 123.8784 113.949 106.0813 109.1507 110.0223 108.9272 108.568 113.8528 111.769 105.2692 107.361 110.7156 107.7477 117.5372 122.0891 120.3504 117.7672 120.3887 121.8278 120.2789 117.62 122.1009 120.2782 119.6294 120.0922 120.2509 118.9534 120.7935 122.1504 112.2793 125.5701 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 7 7 29 29 29 30 30 1 1 1 10 10 10 1 1 1 8 8 8 7 7 7 18 18 18 19 19 19 1 1 13 13 1 1 12 12 9 9 25 25 9 9 26 26 12 12 17 17 12 12 16 16 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 17 17 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 8 10 8 10 8 10 12 13 12 13 12 13 8 23 24 6 14 11 18 19 11 18 19 20 21 22 20 21 22 4 23 24 4 23 24 4 23 24 14 25 14 25 15 26 15 26 16 17 16 17 16 27 16 27 15 28 15 28 5 6 5 6 14 28 14 -9.643 118.3575 -146.0919 -18.0915 101.423 -130.5765 21.5402 -156.954 153.3043 -25.1899 -93.778 87.7278 -43.2812 78.5813 -164.7223 -0.2516 179.913 84.0568 -40.2722 -154.1566 -40.3571 -164.686 81.4295 -73.3352 165.4706 48.6675 50.9919 -70.2023 172.9946 -47.4141 -171.6837 70.9497 75.7464 -48.5232 -165.8899 -167.3131 68.4173 -48.9493 -179.4838 -1.2353 -1.0928 177.1557 179.2139 0.659 0.8062 -177.7488 0.5127 -179.6095 -177.7678 2.11 0.0693 -179.757 178.6022 -1.2241 0.3018 179.7788 -179.5703 -0.0933 -178.7875 1.3839 1.0879 -178.7407 -0.6004 179.9324 179.2251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.17569999999984 AuxInfo=1/0/N:10,15,16,13,8,11,12,14,9,17,7,4,5,6,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30SO1O1OOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s1;s7;s4s8;s9;s9;s12;s13;s14s15;s5s6s14;s8;s8;s10;s10;s10;s11;s11;s12;s13;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.459936 0.000000 1.446561 2.535696 0.000000 2.809099 2.451743 3.178078 0.000000 6.366954 6.589839 7.342664 8.738835 0.000000 5.477290 5.399720 6.744992 7.344223 2.236369 0.000000 1.734363 2.587782 2.618905 2.840933 6.658612 5.504885 0.000000 2.714335 2.815119 3.735843 2.436674 7.265597 5.707117 1.483970 0.000000 1.744358 2.584884 2.567753 4.502488 4.779469 4.314381 2.683046 3.796819 0.000000 2.700785 3.814881 2.847322 3.426239 7.645017 6.713470 1.485915 2.488962 3.610273 0.000000 3.310961 3.130923 3.960483 1.423432 8.649084 7.070907 2.543067 1.543028 4.808932 3.096858 0.000000 2.729446 3.075806 3.862408 5.139971 3.656765 2.924220 3.213247 3.966058 1.393645 4.371812 5.202119 0.000000 2.717815 3.723058 2.850763 5.509174 4.962380 5.105870 3.716419 5.016531 1.399404 4.233394 5.942104 2.422336 0.000000 4.032986 4.418097 4.984583 6.542102 2.360925 2.428597 4.485249 5.280177 2.419140 5.488475 6.581790 1.406188 2.792822 0.000000 4.024166 4.888406 4.247110 6.832662 4.112201 4.845383 4.859063 6.108393 2.426112 5.379735 7.178871 2.806346 1.398958 2.423501 0.000000 4.544789 5.172552 5.139651 7.276868 2.716197 3.660978 5.175904 6.221533 2.800615 5.921746 7.455762 2.437552 2.420217 1.405460 1.396158 0.000000 5.199646 5.342352 6.307446 7.432681 1.380305 1.210066 5.427472 5.934828 3.756023 6.524541 7.305903 2.474404 4.267454 1.474974 3.785265 2.512644 0.000000 2.852752 2.516392 4.133058 2.841452 6.662431 4.929026 2.112989 1.116467 3.669405 3.425596 2.190045 3.519610 5.023890 4.813854 6.001829 5.918343 5.292108 0.000000 3.664808 3.893763 4.629509 3.382791 7.505210 5.888210 2.120721 1.113398 4.512717 2.722517 2.187774 4.521282 5.684025 5.703971 6.664106 6.675557 6.207410 1.781495 0.000000 2.990069 3.978509 2.743770 3.029608 8.582130 7.634130 2.180097 2.905397 4.239914 1.105684 2.935645 5.160717 4.784007 6.346200 6.043149 6.726224 7.444443 3.909910 3.275721 0.000000 3.667172 4.652776 3.947614 4.053829 7.995615 6.963525 2.133681 2.678233 4.431807 1.102226 3.352669 4.967181 5.097499 6.006982 6.116758 6.518568 6.883108 3.673657 2.441950 1.790149 0.000000 2.897499 4.248623 2.780277 4.282139 7.335558 6.725527 2.124312 3.419837 3.378815 1.104143 4.140158 4.271188 3.655515 5.198964 4.708457 5.386905 6.350496 4.212884 3.653338 1.785478 1.776438 0.000000 4.195367 3.705934 4.954307 2.082039 9.111362 7.345766 3.482272 2.198386 5.613527 4.140947 1.103879 5.819194 6.833911 7.181169 8.023104 8.176667 7.739378 2.461153 2.608185 4.011958 4.260625 5.197483 0.000000 3.875009 3.995028 4.217147 1.991150 9.396573 7.910953 2.919573 2.212878 5.404116 2.913568 1.106714 5.936694 6.395278 7.288383 7.664498 8.056210 8.085195 3.121319 2.514435 2.500882 3.005524 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0.000000 2.974332 2.613464 4.415540 4.931887 4.066186 2.577147 3.835525 3.805880 2.186508 5.252963 4.843227 1.094974 3.467151 2.186968 3.939566 3.453690 2.690154 2.873426 4.421478 5.719398 5.889846 5.522656 5.045064 5.823587 0.000000 2.922750 4.397624 2.638873 6.031673 6.126440 6.210832 3.667234 4.997402 2.174968 4.097125 6.133000 3.454074 1.094699 3.933480 2.197654 3.453397 5.423396 5.021946 5.479587 4.895184 4.714104 3.430766 6.996309 6.560407 4.355971 0.000000 4.999461 6.170139 5.076212 8.181820 4.830560 5.853687 5.639913 6.730730 3.409915 6.332008 8.090994 3.939347 2.173959 3.445787 1.094281 2.177273 4.719796 6.497005 7.003021 7.245511 6.737318 5.778473 8.784567 8.612723 5.033686 2.532298 0.000000 5.760472 6.399277 6.425094 8.706154 2.406299 4.008322 6.430626 7.062894 3.873770 7.540265 8.478926 3.442798 3.445650 2.169763 2.183890 1.093249 2.756783 6.474326 7.276870 8.413949 7.929977 7.302524 8.892212 9.204776 4.345988 4.367313 2.520336 0.000000 2.725662 1.869200 3.631021 1.004192 8.204883 6.528553 3.026615 2.617699 4.345996 3.576203 2.032088 4.682575 5.509488 6.096310 6.744487 6.992357 6.832884 2.650681 3.676463 3.134038 4.403005 4.215667 2.542750 2.886965 4.146712 5.630151 7.672738 8.053420 0.000000 7.277647 7.186858 8.421566 9.496489 0.994644 2.396384 7.904206 7.918072 5.652604 9.304459 9.165443 4.442364 6.002172 3.260796 5.180864 3.769222 1.965985 6.992075 8.090872 10.019352 9.688649 9.409538 9.178410 10.079011 4.615914 7.084077 5.820409 3.367166 8.742125 0.000000 0.7411753 0.2348156 0.2030667 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= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7777 LenP2D= 24833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.57D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1215.86540623337 -1215.73330809029 0.132098143083 -1216.25138963706 -0.518081546767 -1216.28831194140 -0.036922304341 -1216.45214767533 -0.163835733927 -1216.46213534506 -0.009987669735 -1216.46522416492 -0.003088819856 -1216.46568768897 -0.000463524053 -1216.46569893588 -0.000011246908 -1216.46570224455 -0.000003308670 -1216.46570276759 -0.000000523040 -1216.46570312037 -0.000000352778 -1216.46570308289 0.000000037477 -1216.46570340434 -0.000000321452 -1216.46570343409 -0.000000029751 -1216.46570343501 -0.000000000913 -1216.46570343515 -0.000000000142 -1216.46570343522 -0.000000000075 -1216.46570343519 0.000000000032 -1216.46570344 19 1.213515260715e+03 -5.732806723138e+03 1.866941866808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24457629e+00 -1.23126839e-01 -1.37679108e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.054277470 -0.038228577 -0.086636940 -0.007113238 -0.118028798 0.126079921 -0.075066347 0.168965801 0.014787845 -0.015798944 0.007307505 0.025962530 0.025760840 0.014881753 -0.000367017 -0.031436139 -0.063177965 -0.002422043 -0.021987324 -0.021719238 -0.047366282 0.008817984 -0.016337537 -0.000929661 0.054271469 0.008512744 -0.005381989 0.003388751 0.009208520 -0.001024952 -0.007185227 -0.000946158 -0.008874227 -0.002570012 -0.013508153 0.000120957 -0.012056826 0.015053306 0.000987144 -0.005146963 -0.003190145 0.000648127 0.004431169 0.005671406 0.000047655 0.012845643 0.003907791 -0.001134948 0.020773288 0.039895004 0.001502199 -0.004572816 0.004049181 -0.002206773 0.002196799 0.004587077 0.002353515 -0.000478634 -0.000166425 0.001834348 0.002685208 -0.004443143 0.001358249 -0.000811460 0.000624563 -0.000079653 0.000369918 -0.006266851 -0.005889850 0.002621342 -0.005216445 -0.003859084 0.001142894 0.001111960 -0.000203718 -0.000158023 -0.003232593 -0.000001699 0.000560690 0.002685674 0.000036915 -0.001698173 -0.001133076 0.000105275 -0.002327995 0.008525602 -0.009717392 -0.005735342 0.000607217 0.000271547 0.168965801 0.032176637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1216.54869193240 -1216.54893174290 -0.000239810497 -1216.54891296383 0.000018779071 -1216.54893427616 -0.000021312330 -1216.54896440154 -0.000030125379 -1216.54896273196 0.000001669577 -1216.54896454337 -0.000001811406 -1216.54896476616 -0.000000222797 -1216.54896483544 -0.000000069275 -1216.54896484264 -0.000000007198 -1216.54896484322 -0.000000000581 -1216.54896484339 -0.000000000169 -1216.54896484340 -0.000000000015 -1216.54896484 13 1.211717891456e+03 -5.614533837758e+03 1.809037521913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.304949 -18.830605 -18.785725 -18.781010 -18.780967 -18.742610 -14.055630 -10.059809 -9.980016 -9.963332 -9.957186 -9.955926 -9.950238 -9.949586 -9.949566 -9.948258 -9.931292 -7.896301 -5.916474 -5.914425 -5.913102 -1.036290 -0.982483 -0.956141 -0.915766 -0.891746 -0.850373 -0.829823 -0.745297 -0.729405 -0.687873 -0.663650 -0.636597 -0.615936 -0.580225 -0.566199 -0.541020 -0.510605 -0.483256 -0.469302 -0.453721 -0.448811 -0.444578 -0.427768 -0.424327 -0.421836 -0.418741 -0.411326 -0.405168 -0.392521 -0.375614 -0.370050 -0.365035 -0.362982 -0.353998 -0.345718 -0.337756 -0.296634 -0.283014 -0.276863 -0.275510 -0.270280 -0.258575 -0.254484 -0.254004 -0.250344 -0.224563 -0.203983 -0.118523 -0.112011 -0.090913 -0.045472 -0.024609 -0.015135 -0.005296 0.024046 0.060254 0.071757 0.082747 0.083459 0.095331 0.105936 0.111874 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0.75964 0.54936 0.93197 0.92594 0.74631 0.04609 0.11167 0.18213 1.17435 0.81396 0.75725 0.43847 0.90527 0.89492 0.81085 -0.14481 -0.11277 0.19660 1.17441 0.81413 0.75760 0.52439 0.90499 0.93308 0.76792 -0.03669 0.12095 0.23069 1.17442 0.81401 0.75830 0.57368 0.96410 0.89589 0.73863 0.17633 0.02471 0.19808 1.17463 0.81387 0.80700 0.23037 0.80706 0.89915 0.73737 0.10423 0.13222 0.16933 0.51139 0.23415 0.50641 0.24765 0.50650 0.21446 0.50561 0.25668 0.50680 0.23243 0.51284 0.28676 0.51731 0.27082 0.50061 0.18288 0.50636 0.20764 0.51298 0.23888 0.50977 0.20538 0.46222 0.16753 0.47039 0.13797 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.907883 -0.545513 -0.516746 -0.452932 -0.437270 -0.236396 -0.254760 -0.432700 0.016006 -0.619185 -0.296736 -0.358782 -0.241547 0.265912 -0.191469 -0.318151 0.124787 0.254467 0.245942 0.279039 0.237708 0.260772 0.200402 0.211867 0.316512 0.286008 0.248134 0.284852 0.370252 0.391640 0.00000 1.81998403e+00 2.85175038e-01 -2.05643224e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6259 0.7248 -5.2269 7.0175 -102.0434 -106.2510 -110.0935 3.7229 13.0533 -0.2003 4.0859 -0.1217 -3.9642 3.7229 13.0533 -0.2003 187.7376 11.3875 12.2042 27.3872 -22.4606 -42.6098 -3.9117 -6.0757 -19.7582 -3.1047 -4607.9702 -1369.9477 -568.3130 -270.4071 15.7927 147.9770 25.7346 -148.1607 49.5325 -935.6684 -879.3123 -331.5401 7.5380 -57.1565 23.4822 0 -1216.5489648 7.249E-9 3.431E-5 3.0377627,-0.0904744,-2.9472882,2.7679059,9.7048097,-0.1488897 C01 [X(C10H13N1O5S1)] 1.819984 0.285175 -2.0564322 @ -0.000057845 0.000021593 -0.000089253 0.000021378 -0.000107857 0.000025309 0.000023912 0.000023764 -0.000044038 0.000041217 0.000021600 -0.000039037 -0.000037742 -0.000009109 0.000012665 -0.000008019 -0.000001168 -0.000005289 0.000069927 0.000029549 0.000080637 0.000003999 -0.000078864 -0.000030929 0.000021651 -0.000015737 0.000054104 -0.000108101 0.000127998 -0.000011625 -0.000063483 -0.000035812 0.000049845 -0.000011983 0.000019859 -0.000001125 0.000039975 0.000013839 -0.000016703 0.000020177 0.000004849 -0.000006840 -0.000032318 0.000015672 0.000006418 -0.000012125 -0.000017865 0.000006081 0.000042449 0.000013077 0.000002010 -0.000013563 -0.000002577 0.000017568 0.000011828 0.000018359 0.000010988 0.000015259 0.000008919 -0.000004396 0.000015523 -0.000015360 -0.000019052 -0.000014494 -0.000041093 0.000002939 0.000022360 0.000004322 -0.000016818 0.000014834 -0.000019307 0.000007468 0.000006012 0.000002230 0.000004419 -0.000014575 0.000004396 0.000018563 -0.000000327 -0.000002854 -0.000000502 0.000002655 0.000008073 0.000006441 0.000001933 -0.000003487 -0.000018678 -0.000000514 0.000012990 -0.000001170 246.17569999999984 AuxInfo=1/0/N:10,15,16,13,8,11,12,14,9,17,7,4,5,6,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30SO1O1OOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s1;s7;s4s8;s9;s9;s12;s13;s14s15;s5s6s14;s8;s8;s10;s10;s10;s11;s11;s12;s13;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000257470 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H13NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.17569999999984 0 1 AuxInfo=1/0/N:10,15,16,13,8,11,12,14,9,17,7,4,5,6,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30SO1O1OOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s1;s7;s4s8;s9;s9;s12;s13;s14s15;s5s6s14;s8;s8;s10;s10;s10;s11;s11;s12;s13;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10327.inp" -scrdir="/scratch/" chk=000257470-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 000257470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000065 0.092486 0.031447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.133478e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1377.2294720491 204 472 204 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.17569999999984 AuxInfo=1/0/N:10,15,16,13,8,11,12,14,9,17,7,4,5,6,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30SO1O1OOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s1;s7;s4s8;s9;s9;s12;s13;s14s15;s5s6s14;s8;s8;s10;s10;s10;s11;s11;s12;s13;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.653375 0.000000 1.628675 2.875623 0.000000 3.257221 2.780899 3.988934 0.000000 6.522489 6.596666 7.588334 8.945102 0.000000 5.516251 5.099829 6.875185 7.302432 2.324388 0.000000 1.936050 2.958913 2.888316 3.023428 7.179009 6.164917 0.000000 2.810616 3.032514 4.076049 2.522322 7.339690 5.946584 1.493408 0.000000 1.886831 2.815808 2.836668 4.959324 4.811055 4.282185 2.950132 3.774304 0.000000 2.809143 3.942270 2.975822 3.240677 8.534933 7.630331 1.487740 2.525968 4.072211 0.000000 3.583365 3.369058 4.597626 1.455865 8.643569 7.025129 2.602898 1.553501 4.977142 3.005821 0.000000 2.835883 3.057376 4.072969 5.404930 3.702200 2.887359 3.740030 4.087967 1.398262 5.084557 5.303431 0.000000 2.825562 4.071355 3.097298 6.023520 5.053467 5.142627 3.663150 4.778739 1.405513 4.460827 6.031928 2.474191 0.000000 4.152632 4.454753 5.203881 6.808286 2.402353 2.442253 4.926975 5.303606 2.409033 6.236780 6.615382 1.419027 2.839357 0.000000 4.143558 5.194716 4.484469 7.302757 4.189447 4.894177 4.869617 5.848804 2.413691 5.743485 7.207060 2.845100 1.413822 2.454152 0.000000 4.667297 5.350940 5.368746 7.638658 2.777587 3.710746 5.394292 6.068312 2.780645 6.513048 7.456811 2.460612 2.450633 1.418264 1.411972 0.000000 5.319649 5.258196 6.517285 7.586147 1.401623 1.252772 6.012656 6.082375 3.762474 7.417575 7.320314 2.489479 4.329664 1.490772 3.834056 2.545784 0.000000 2.758092 2.593014 4.283157 2.917271 6.477227 4.920185 2.108954 1.105784 3.381942 3.428314 2.191331 3.346410 4.579561 4.555467 5.518396 5.507536 5.171352 0.000000 3.729838 4.092775 4.933454 3.445731 7.539620 6.263197 2.085077 1.109226 4.388816 2.907987 2.184860 4.627870 5.247613 5.666453 6.180666 6.359521 6.373707 1.779873 0.000000 3.158118 3.950969 3.196072 2.593659 9.286146 8.186263 2.184226 2.795122 4.748984 1.105530 2.663465 5.707427 5.274714 6.967719 6.619406 7.356383 8.092224 3.725942 3.332760 0.000000 3.765479 4.871483 4.015775 3.939001 8.934032 8.102706 2.085458 2.819111 4.770517 1.106314 3.347739 5.699664 5.059670 6.742405 6.216076 6.963170 7.877296 3.825001 2.767359 1.812083 0.000000 2.853345 4.258813 2.478741 4.018727 8.570078 7.904293 2.121934 3.452118 3.953525 1.101730 4.019860 5.167570 4.029010 6.227642 5.328230 6.292230 7.538954 4.205850 3.866105 1.796151 1.792758 0.000000 4.388709 3.859562 5.558031 2.134918 8.764956 6.960355 3.505108 2.163743 5.604407 4.074669 1.112298 5.675799 6.766278 6.933878 7.843914 7.915839 7.428447 2.420053 2.542632 3.765837 4.308430 5.101789 0.000000 4.256440 4.308488 5.012994 2.045888 9.524102 8.011504 2.974823 2.201440 5.702348 2.869979 1.104247 6.177294 6.602160 7.458980 7.810978 8.184612 8.239436 3.100307 2.463547 2.379535 2.956116 3.931931 1.790356 0.000000 2.974332 2.613464 4.415540 4.931887 4.066186 2.577148 3.835525 3.805879 2.186508 5.252963 4.843227 1.094974 3.467150 2.186969 3.939565 3.453689 2.690153 2.873425 4.421479 5.719397 5.889845 5.522657 5.045064 5.823587 0.000000 2.922750 4.397624 2.638872 6.031674 6.126439 6.210832 3.667234 4.997402 2.174969 4.097125 6.133000 3.454073 1.094699 3.933481 2.197654 3.453397 5.423396 5.021946 5.479587 4.895183 4.714104 3.430766 6.996309 6.560407 4.355971 0.000000 4.999460 6.170139 5.076211 8.181820 4.830560 5.853688 5.639914 6.730730 3.409915 6.332008 8.090993 3.939347 2.173959 3.445788 1.094282 2.177273 4.719796 6.497005 7.003021 7.245510 6.737317 5.778473 8.784567 8.612723 5.033685 2.532298 0.000000 5.760471 6.399277 6.425094 8.706155 2.406299 4.008321 6.430626 7.062893 3.873770 7.540264 8.478926 3.442799 3.445650 2.169763 2.183890 1.093249 2.756783 6.474326 7.276870 8.413948 7.929977 7.302524 8.892212 9.204776 4.345987 4.367313 2.520336 0.000000 2.725661 1.869199 3.631021 1.004192 8.204882 6.528553 3.026615 2.617699 4.345995 3.576203 2.032088 4.682574 5.509487 6.096310 6.744486 6.992356 6.832883 2.650681 3.676463 3.134037 4.403004 4.215667 2.542750 2.886965 4.146712 5.630150 7.672737 8.053419 0.000000 7.277646 7.186857 8.421566 9.496489 0.994644 2.396383 7.904206 7.918071 5.652604 9.304459 9.165442 4.442364 6.002172 3.260796 5.180863 3.769222 1.965986 6.992075 8.090872 10.019352 9.688648 9.409538 9.178409 10.079010 4.615914 7.084077 5.820409 3.367165 8.742124 0.000000 C10H13NO5S 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 0 246.17569999999984 AuxInfo=1/0/N:10,15,16,13,8,11,12,14,9,17,7,4,5,6,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:30SO1O1OOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s1;s7;s4s8;s9;s9;s12;s13;s14s15;s5s6s14;s8;s8;s10;s10;s10;s11;s11;s12;s13;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7411753 0.2348156 0.2030668 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= 44351 LenC2= 7777 LenP2D= 24833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.57D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1215.89627898158 -1215.04068766791 0.855591313671 -1215.98728070174 -0.946593033833 -1216.15790251555 -0.170621813814 -1216.41647796656 -0.258575451001 -1216.51411440044 -0.097636433883 -1216.52792108785 -0.013806687411 -1216.54713321608 -0.019212128230 -1216.54867287058 -0.001539654500 -1216.54895669086 -0.000283820277 -1216.54901835278 -0.000061661925 -1216.54902726340 -0.000008910622 -1216.54891622490 0.000111038507 -1216.54891426991 0.000001954986 -1216.54891661343 -0.000002343520 -1216.54891666194 -0.000000048505 -1216.54891670641 -0.000000044475 -1216.54891672714 -0.000000020725 -1216.54891673024 -0.000000003107 -1216.54891673047 -0.000000000229 -1216.54891673048 -0.000000000012 -1216.54891673049 -0.000000000005 -1216.54891673 22 1.211718020853e+03 -5.614534063567e+03 1.809037653935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940951. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.94D-15 1.08D-09 XBig12= 4.08D+02 7.91D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.94D-15 1.08D-09 XBig12= 2.93D+02 2.71D+00. 90 vectors produced by pass 2 Test12= 9.94D-15 1.08D-09 XBig12= 9.95D-01 1.27D-01. 90 vectors produced by pass 3 Test12= 9.94D-15 1.08D-09 XBig12= 5.69D-04 2.39D-03. 72 vectors produced by pass 4 Test12= 9.94D-15 1.08D-09 XBig12= 9.61D-08 3.45D-05. 10 vectors produced by pass 5 Test12= 9.94D-15 1.08D-09 XBig12= 5.92D-12 2.32D-07. 3 vectors produced by pass 6 Test12= 9.94D-15 1.08D-09 XBig12= 1.07D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 445 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.669 2.483 167.924 1.058 4.468 108.040 340.169 19.711 400.648 -6.757 23.373 249.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1726.100S 2018-02-23T03:40:50.000+01:00 -88.30495 -18.83060 -18.78572 -18.78100 -18.78095 -18.74261 -14.05563 -10.05981 -9.98003 -9.96333 -9.95719 -9.95593 -9.95024 -9.94959 -9.94956 -9.94825 -9.93130 -7.89630 -5.91647 -5.91442 -5.91310 -1.03629 -0.98248 -0.95614 -0.91577 -0.89174 -0.85037 -0.82983 -0.74530 -0.72941 -0.68787 -0.66365 -0.63660 -0.61593 -0.58022 -0.56620 -0.54102 -0.51060 -0.48326 -0.46930 -0.45372 -0.44881 -0.44458 -0.42777 -0.42433 -0.42184 -0.41874 -0.41132 -0.40517 -0.39252 -0.37562 -0.37005 -0.36504 -0.36298 -0.35400 -0.34572 -0.33775 -0.29663 -0.28301 -0.27686 -0.27551 -0.27028 -0.25857 -0.25448 -0.25400 -0.25034 -0.22456 -0.20398 -0.11853 -0.11201 -0.09091 -0.04547 -0.02459 -0.01513 -0.00529 0.02405 0.06025 0.07176 0.08274 0.08346 0.09533 0.10593 0.11187 0.12365 0.12626 0.13275 0.13517 0.15310 0.15934 0.16054 0.16667 0.17241 0.17713 0.19199 0.20672 0.21564 0.22038 0.23055 0.23256 0.24486 0.25038 0.26109 0.27468 0.28525 0.29188 0.30022 0.31614 0.32520 0.33026 0.33343 0.33954 0.34958 0.35195 0.36044 0.36319 0.36693 0.37182 0.38126 0.39300 0.40140 0.40744 0.41027 0.43628 0.44328 0.45654 0.46639 0.48596 0.50358 0.55136 0.56748 0.57017 0.58642 0.59348 0.60393 0.60704 0.61855 0.63975 0.64197 0.65611 0.66946 0.69161 0.69968 0.72337 0.74530 0.76635 0.77413 0.78456 0.80001 0.81396 0.81512 0.82763 0.83837 0.84873 0.86530 0.90003 0.90643 0.92187 0.92908 0.96548 0.98663 1.00014 1.01233 1.02452 1.03164 1.05858 1.06559 1.09696 1.10418 1.11375 1.13428 1.15120 1.16311 1.22067 1.26196 1.27512 1.31554 1.34109 1.43622 1.44343 1.55738 1.57820 1.65496 1.69979 5.06425 5.12311 5.16044 7.40355 22.22449 22.44521 22.45289 22.51844 22.54868 22.55384 22.59922 22.62059 22.67148 22.74193 31.44374 41.41615 41.43255 41.44314 41.51056 41.52199 191.65033 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.908195 -0.545538 -0.516871 -0.452944 -0.437285 -0.236398 -0.254789 -0.432773 0.015591 -0.619127 -0.296654 -0.358631 -0.241413 0.266008 -0.191439 -0.318178 0.124769 0.254459 0.245953 0.279030 0.237713 0.260749 0.200384 0.211840 0.316483 0.285992 0.248122 0.284882 0.370236 0.391633 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 17 S O O O O O N C C C C C C C C C C 0.908195 -0.545538 -0.516871 -0.082709 -0.045652 -0.236398 -0.254789 0.067639 0.015591 0.158365 0.115570 -0.042148 0.044579 0.266008 0.056684 -0.033296 0.124769 0.00000 -1.63574922e+00 5.62236470e-01 2.15189253e+00 2.09669319e+02 2.48283862e+00 1.67923693e+02 1.05849055e+00 4.46847612e+00 1.08039920e+02 -13.4977 -0.0021 -0.0015 -0.0005 4.2449 7.2450 13.3126 29.9566 50.1761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5198 29.8134 50.1136 73.9633 95.9459 121.3203 145.5873 154.7468 170.7722 189.8750 201.9991 217.6341 234.5034 239.8954 266.3745 293.1158 320.1552 354.6736 366.8710 393.1226 404.3861 423.0722 459.9685 500.8506 509.5457 591.3528 598.5117 605.4811 654.5656 681.2299 690.9149 729.2591 767.7939 781.7410 788.2656 823.5367 824.5469 914.8188 941.7584 950.5350 960.6785 981.1905 1000.9831 1008.4203 1023.8001 1048.8543 1064.2673 1079.6711 1089.1221 1122.7852 1149.7793 1162.0935 1179.0811 1214.1002 1228.3409 1272.5043 1323.3211 1344.8456 1360.0116 1389.6348 1400.1049 1409.3096 1423.9150 1426.9244 1438.4902 1459.9881 1472.8689 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2.3054 0.6086 0.9330 5.4656 1.3895 0.7304 0.7953 3.1781 1.2032 0.8237 2.8429 2.4654 1.2588 0.9785 1.1514 1.2931 1.3902 1.7340 0.9122 1.0201 1.0816 1.3017 2.4033 1.3415 1.3034 9.1047 1.3579 1.3257 2.9762 1.3678 1.2770 3.3091 1.3705 1.3968 9.7605 10.6956 14.5049 5.4712 5.3951 5.5776 5.9671 6.0632 6.1174 6.2463 6.3682 6.4355 6.4705 6.5611 6.9166 7.8315 1.3620 1.4219 1.1759 0.1747 0.9315 10.3461 5.3538 0.4056 0.1701 10.4121 1.9698 3.9225 3.9199 10.4164 11.7368 24.4962 2.9293 3.6469 15.4901 6.8170 21.4305 8.8460 159.9544 1.0184 30.3188 57.1689 20.4771 162.1998 13.2579 0.4622 330.5918 68.7537 21.0562 28.7804 17.3296 22.6214 13.7843 54.0758 16.5249 1.7509 7.6151 5.7947 17.8307 0.9413 302.2126 23.6565 2.6664 39.6892 19.8005 17.3636 126.4736 7.7816 0.3979 4.0221 22.0479 26.6516 93.3572 12.0399 1.8230 1.0935 36.5607 24.4255 33.0593 17.5756 11.3235 7.9621 9.2413 9.9079 17.2808 5.3376 216.3573 84.2817 23.5528 31.7929 5.1681 37.3035 13.9458 4.4657 4.8426 6.4787 5.1900 4.1221 193.5843 57.6149 16 8 8 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