Gaussian 09 GINC-KIMIK2035 CBGUSER 000224116 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.26369999999986 0 1 AuxInfo=1/0/N:15,16,20,19,11,12,14,9,21,10,17,13,18,5,4,7,6,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:32SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s11;s12s15;s3;s1s17;s18;s19;s1s20;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12824.inp" -scrdir="/scratch/" chk=000224116.chk nprocshared=4 mem=7GB #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 000224116 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 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 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 R33 R34 R35 1 1 2 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 19 19 20 20 21 18 21 8 13 17 5 6 9 7 11 8 10 8 12 14 22 13 23 15 24 16 25 14 26 16 27 28 18 29 19 20 30 21 31 32 1.7485 1.7378 1.2028 1.4272 1.2995 1.4777 1.4285 1.3844 1.4308 1.3823 1.5111 1.3765 1.5034 1.3796 1.407 1.0884 1.4224 1.0901 1.4127 1.0869 1.4127 1.0907 1.403 1.0921 1.391 1.0907 1.0892 1.4538 1.1058 1.3681 1.4432 1.0853 1.362 1.0827 1.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 18 13 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 4 4 14 6 6 13 5 5 15 7 7 16 3 3 10 9 9 13 11 11 16 12 12 15 3 3 18 1 1 17 18 18 20 19 19 21 1 1 20 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 17 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 14 22 22 13 23 23 15 24 24 16 25 25 10 14 14 13 26 26 16 27 27 15 28 28 18 29 29 17 19 19 20 30 30 21 31 31 20 32 32 92.922 121.9838 108.5053 131.0846 120.4096 108.4567 131.0335 120.5098 109.1776 121.6227 129.1996 109.3305 121.1289 129.5406 127.4299 128.0398 104.5298 118.6485 121.275 120.076 117.7527 121.0978 121.1413 118.1646 121.5092 120.3262 118.2147 121.0163 120.769 122.0998 116.9213 120.8103 120.753 119.7823 119.4644 121.265 118.8754 119.8597 120.7171 119.1723 120.1106 118.8161 125.5044 115.6772 119.7257 109.9382 130.3361 113.2396 124.1365 122.6239 113.552 121.5182 124.9298 110.3482 121.2052 128.4466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 21 21 18 18 17 17 13 13 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 22 22 6 6 23 23 5 5 24 24 7 7 25 25 3 3 10 10 11 11 27 27 3 3 29 29 1 1 17 17 18 18 30 30 19 19 31 31 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 21 21 13 13 17 17 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 19 20 32 10 14 18 29 7 11 7 11 8 10 8 10 14 22 14 22 8 12 8 12 15 24 15 24 2 7 2 7 13 23 13 23 2 6 2 6 16 25 16 25 13 26 13 26 3 14 3 14 16 27 16 27 15 28 15 28 9 26 9 26 12 28 12 28 1 19 1 19 20 30 20 30 21 31 21 31 1 32 1 32 179.925 -0.009 -0.0017 -179.9809 -48.0236 136.6639 178.8851 -1.6834 -0.0131 -179.969 179.7154 -0.2404 -0.0544 -179.9789 -179.8171 0.2584 -179.7197 0.0151 -0.0182 179.7165 0.0757 -179.9434 -179.9629 0.018 179.9365 -0.022 -0.0149 -179.9735 -179.636 0.0968 0.2809 -179.9862 -0.0224 -178.9962 -179.9304 1.0958 179.6257 -0.1049 -0.3531 179.9163 -0.0104 179.9698 179.9662 -0.0537 -0.4532 179.3236 179.8088 -0.4145 -175.5837 -0.4504 3.3897 178.5229 0.0053 -179.9764 179.9644 -0.0173 0.0007 179.9753 -179.9795 -0.0049 176.0766 -3.7009 0.6999 -179.0776 0.0019 -179.9725 179.9834 0.009 176.5709 -3.5105 -2.9155 177.003 0.0171 179.9798 -179.9077 0.055 -0.0193 179.9551 -179.9826 -0.0081 0.0117 179.989 -179.9616 0.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 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= 11628 NPrTT= 59813 LenC2= 9404 LenP2D= 30183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.13D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00809 0.00884 0.01375 0.01443 0.01606 0.01682 0.01697 0.01723 0.01796 0.01816 0.01909 0.01977 0.01990 0.02009 0.02020 0.02060 0.02066 0.02075 0.02110 0.02130 0.02146 0.02167 0.02186 0.02205 0.02207 0.02276 0.03282 0.04160 0.04459 0.12872 0.14948 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16066 0.16108 0.21078 0.21984 0.22113 0.22271 0.22603 0.22998 0.23291 0.23938 0.24570 0.24707 0.24978 0.24998 0.25000 0.25248 0.27211 0.28098 0.30247 0.30848 0.31056 0.33056 0.34238 0.34572 0.34729 0.34739 0.34816 0.34910 0.35000 0.35170 0.35355 0.35670 0.36318 0.36397 0.37717 0.38916 0.39354 0.40323 0.41103 0.42734 0.43225 0.43797 0.45162 0.45883 0.46990 0.47364 0.48240 0.48500 0.48767 0.52201 0.66734 0.89570 RFO step: Lambda=-2.89896192D-07. 1 2 0.00128156 0.00000084 0.00000048 0.00000032 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 R33 R34 R35 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 A56 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.43260 3.37627 2.38462 2.67485 2.48752 2.80705 2.69960 2.65969 2.70096 2.65739 2.84933 2.64061 2.84278 2.65044 2.67278 2.06962 2.70737 2.07082 2.68548 2.07004 2.68199 2.06931 2.69509 2.06840 2.67674 2.07085 2.06946 2.74098 2.09662 2.64224 2.70961 2.06307 2.62973 2.06441 2.05705 1.57363 2.12096 1.89384 2.30312 2.08605 1.89356 2.29601 2.09361 1.90028 2.13438 2.24849 1.90164 2.12483 2.25671 2.22142 2.22633 1.83543 2.07300 2.11874 2.09140 2.06795 2.09236 2.12230 2.06804 2.11878 2.09636 2.06427 2.09886 2.12005 2.16721 2.03695 2.07806 2.12635 2.11008 2.04673 2.11640 2.08382 2.08297 2.09922 2.09565 2.08831 2.11057 2.13853 2.03376 2.09059 1.93078 2.26180 1.98509 2.11680 2.18129 1.98085 2.15936 2.14297 1.95442 2.07769 2.25107 -3.13920 -0.00248 0.00291 -3.13724 -0.52945 2.65996 3.07045 -0.09931 -0.00276 3.13806 3.11807 -0.02430 0.00564 3.13804 -3.11820 0.01420 -3.12300 0.00766 -0.00404 3.12662 -0.00126 3.13972 3.14101 -0.00120 -3.14047 0.00013 0.00028 3.14087 3.13739 -0.00624 0.00578 -3.13786 0.00203 -3.10385 3.13246 0.02657 -3.13912 0.00453 0.00315 -3.13639 0.00160 -3.14158 -3.14074 -0.00074 -0.02232 3.12600 3.13003 -0.00484 -3.12037 -0.02764 -0.01512 3.07760 0.00019 -3.14149 -3.14042 0.00109 -0.00111 3.13979 -3.14109 -0.00019 3.13484 -0.01324 0.03851 -3.10957 0.00023 -3.14067 -3.14127 0.00101 3.10300 -0.03267 -0.01205 3.13546 0.00151 3.14117 3.13761 -0.00591 0.00071 3.14027 -3.13887 0.00069 -0.00264 3.13732 3.14096 -0.00226 0.00003 0.00005 0.00011 -0.00004 -0.00004 0.00001 -0.00006 0.00006 -0.00005 0.00004 0.00001 0.00007 0.00004 0.00003 -0.00002 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00002 0.00001 0.00005 0.00001 0.00001 -0.00003 -0.00011 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00010 0.00008 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00006 -0.00005 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00004 0.00006 -0.00007 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00006 0.00001 0.00004 -0.00001 0.00023 0.00024 0.00027 -0.00013 0.00004 0.00002 -0.00004 0.00003 -0.00004 0.00003 -0.00018 0.00005 -0.00012 0.00003 -0.00006 0.00000 0.00002 -0.00003 -0.00006 -0.00001 -0.00007 -0.00001 0.00001 0.00000 0.00005 0.00000 -0.00001 -0.00013 0.00001 -0.00002 -0.00008 0.00002 -0.00004 0.00000 0.00000 -0.00004 -0.00010 0.00000 -0.00002 0.00002 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0.00001 -0.00001 0.00005 -0.00022 0.00021 -0.00005 -0.00075 -0.00039 -0.00050 -0.00014 -0.00016 0.00029 -0.00053 -0.00008 0.00101 0.00022 0.00056 -0.00022 -0.00018 -0.00008 -0.00017 0.00010 -0.00014 0.00001 -0.00015 0.00010 -0.00010 0.00004 0.00025 0.00011 0.00028 0.00002 0.00002 0.00003 -0.00010 0.00004 0.00008 0.00004 0.00011 0.00002 0.00002 0.00000 0.00002 0.00001 0.00002 0.00012 0.00008 0.00009 -0.00001 0.00001 0.00015 0.00004 0.00004 -0.00012 -0.00035 0.00003 -0.00003 -0.00001 0.00005 -0.00008 0.00003 0.00006 0.00006 -0.00011 0.00002 -0.00001 -0.00001 0.00004 0.00012 -0.00016 0.00000 0.00010 -0.00010 -0.00008 0.00008 0.00000 0.00003 0.00004 -0.00007 0.00003 0.00018 -0.00021 -0.00020 0.00010 0.00011 -0.00006 -0.00001 0.00008 -0.00006 -0.00008 0.00013 -0.00001 -0.00014 0.00015 0.00016 0.00004 -0.00017 -0.00002 0.00020 -0.00018 -0.00011 0.00037 -0.00025 -0.00012 -0.00017 0.00029 0.00016 0.00017 -0.00033 0.00014 0.00049 -0.00057 -0.00033 0.00109 0.00085 -0.00050 0.00074 0.00019 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0.00001 -0.00004 0.00000 0.00004 -0.00005 0.00004 0.00004 -0.00008 0.00004 0.00007 -0.00011 -0.00008 0.00028 -0.00020 0.00002 0.00005 -0.00007 -0.00001 0.00013 -0.00012 -0.00057 0.00043 0.00014 -0.00012 -0.00008 0.00020 -0.00003 -0.00006 0.00009 -0.00002 -0.00009 0.00011 0.00031 -0.00027 -0.00001 0.00004 0.00015 -0.00019 -0.00004 0.00014 -0.00010 -0.00006 0.00002 0.00004 0.00012 0.00008 -0.00020 0.00101 0.00158 -0.00176 -0.00082 -0.00073 -0.00092 -0.00058 0.00049 0.00017 0.00023 -0.00011 -0.00006 -0.00031 -0.00018 -0.00007 0.00006 0.00025 0.00025 -0.00006 -0.00005 0.00003 0.00003 -0.00001 -0.00001 -0.00006 -0.00003 -0.00001 0.00003 -0.00018 0.00032 -0.00032 0.00018 -0.00011 0.00006 0.00004 0.00021 0.00029 -0.00021 0.00029 -0.00021 0.00002 0.00000 0.00002 0.00001 0.00012 -0.00021 0.00011 -0.00021 -0.00004 0.00016 -0.00021 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00031 -0.00017 0.00015 0.00000 -0.00003 0.00000 -0.00002 0.00074 0.00004 -0.00027 -0.00097 -0.00105 -0.00061 -0.00040 0.00004 -0.00029 0.00036 -0.00075 -0.00010 0.00152 0.00047 0.00088 -0.00017 3.43265 3.37643 2.38472 2.67482 2.48742 2.80707 2.69941 2.65982 2.70082 2.65746 2.84940 2.64077 2.84293 2.65048 2.67274 2.06965 2.70730 2.07084 2.68549 2.07007 2.68203 2.06931 2.69512 2.06840 2.67681 2.07086 2.06947 2.74097 2.09671 2.64231 2.70953 2.06310 2.62983 2.06444 2.05709 1.57347 2.12051 1.89387 2.30307 2.08606 1.89358 2.29600 2.09360 1.90031 2.13439 2.24844 1.90165 2.12488 2.25666 2.22146 2.22637 1.83535 2.07304 2.11881 2.09129 2.06787 2.09264 2.12210 2.06806 2.11884 2.09629 2.06427 2.09899 2.11993 2.16664 2.03739 2.07820 2.12623 2.11000 2.04693 2.11637 2.08376 2.08305 2.09920 2.09557 2.08842 2.11088 2.13825 2.03376 2.09063 1.93093 2.26161 1.98505 2.11694 2.18119 1.98079 2.15938 2.14301 1.95454 2.07778 2.25087 -3.13819 -0.00090 0.00115 -3.13806 -0.53017 2.65904 3.06987 -0.09882 -0.00258 3.13828 3.11796 -0.02436 0.00533 3.13786 -3.11827 0.01426 -3.12276 0.00792 -0.00411 3.12657 -0.00123 3.13975 3.14099 -0.00121 -3.14053 0.00011 0.00027 3.14091 3.13721 -0.00592 0.00545 -3.13768 0.00192 -3.10380 3.13250 0.02679 -3.13882 0.00432 0.00344 -3.13660 0.00162 -3.14158 -3.14072 -0.00074 -0.02220 3.12579 3.13014 -0.00506 -3.12041 -0.02748 -0.01533 3.07760 0.00020 -3.14148 -3.14045 0.00106 -0.00112 3.13980 -3.14109 -0.00016 3.13483 -0.01294 0.03834 -3.10943 0.00023 -3.14070 -3.14127 0.00098 3.10374 -0.03263 -0.01232 3.13450 0.00046 3.14057 3.13721 -0.00587 0.00042 3.14064 -3.13963 0.00059 -0.00112 3.13779 -3.14135 -0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000026 0.005560 0.001282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.692494e-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 R33 R34 R35 1 1 2 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 19 19 20 20 21 18 21 8 13 17 5 6 9 7 11 8 10 8 12 14 22 13 23 15 24 16 25 14 26 16 27 28 18 29 19 20 30 21 31 32 1.8165 1.7866 1.2619 1.4155 1.3163 1.4854 1.4286 1.4074 1.4293 1.4062 1.5078 1.3973 1.5043 1.4026 1.4144 1.0952 1.4327 1.0958 1.4211 1.0954 1.4192 1.095 1.4262 1.0945 1.4165 1.0958 1.0951 1.4505 1.1095 1.3982 1.4339 1.0917 1.3916 1.0924 1.0885 -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 = -0.0001|-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 = 0.0|-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 A56 18 13 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 4 4 14 6 6 13 5 5 15 7 7 16 3 3 10 9 9 13 11 11 16 12 12 15 3 3 18 1 1 17 18 18 20 19 19 21 1 1 20 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 17 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 14 22 22 13 23 23 15 24 24 16 25 25 10 14 14 13 26 26 16 27 27 15 28 28 18 29 29 17 19 19 20 30 30 21 31 31 20 32 32 90.1626 121.5221 108.5088 131.9591 119.522 108.4932 131.5515 119.9553 108.878 122.2907 128.8288 108.9562 121.744 129.2998 127.2781 127.5592 105.1626 118.774 121.3947 119.8284 118.4851 119.8832 121.599 118.4898 121.3974 120.1128 118.2741 120.256 121.4699 124.1717 116.7088 119.0641 121.8311 120.8987 117.2691 121.2605 119.3942 119.3452 120.2763 120.0722 119.6515 120.9269 122.5287 116.526 119.7821 110.6258 129.5914 113.737 121.2839 124.979 113.4944 123.7223 122.7832 111.98 119.0429 128.977 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 21 21 18 18 17 17 13 13 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 22 22 6 6 23 23 5 5 24 24 7 7 25 25 3 3 10 10 11 11 27 27 3 3 29 29 1 1 17 17 18 18 30 30 19 19 31 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 18 18 21 21 13 13 17 17 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 17 19 20 32 10 14 18 29 7 11 7 11 8 10 8 10 14 22 14 22 8 12 8 12 15 24 15 24 2 7 2 7 13 23 13 23 2 6 2 6 16 25 16 25 13 26 13 26 3 14 3 14 16 27 16 27 15 28 15 28 9 26 9 26 12 28 12 28 1 19 1 19 20 30 20 30 21 31 21 31 1 32 1 -179.8629 -0.1421 0.1665 -179.7506 -30.335 152.4047 175.9239 -5.6902 -0.158 179.7975 178.6521 -1.3925 0.3232 179.7965 -178.6599 0.8134 -178.9349 0.4391 -0.2317 179.1423 -0.0721 179.8926 179.9664 -0.0689 -179.9355 0.0076 0.0158 179.9588 179.7594 -0.3576 0.331 -179.7861 0.1164 -177.8378 179.4766 1.5225 -179.858 0.2594 0.1808 -179.7018 0.0918 -179.9994 -179.9513 -0.0426 -1.2786 179.1066 179.3373 -0.2775 -178.7839 -1.5839 -0.8665 176.3334 0.0109 -179.994 -179.9329 0.0622 -0.0638 179.8966 -179.9714 -0.011 179.6132 -0.7587 2.2064 -178.1655 0.0134 -179.9471 -179.9817 0.0578 177.7888 -1.8721 -0.6902 179.6489 0.0866 179.9761 179.7721 -0.3384 0.0407 179.9244 -179.8441 0.0397 -0.1514 179.7553 -180.0364 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 278.26369999999986 AuxInfo=1/0/N:15,16,20,19,11,12,14,9,21,10,17,13,18,5,4,7,6,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:32SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s11;s12s15;s3;s1s17;s18;s19;s1s20;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.944164 0.000000 3.967214 5.556707 0.000000 7.791484 3.558295 4.211564 0.000000 9.149024 3.558975 5.668677 1.477671 0.000000 6.952534 2.437078 3.720889 1.428498 2.358824 0.000000 9.242990 2.436256 6.088827 2.359932 1.430771 2.384031 0.000000 7.962965 1.202751 5.093216 2.396299 2.394036 1.511107 1.503411 0.000000 7.483619 4.815006 3.717106 1.384400 2.605535 2.441150 3.719021 3.710075 0.000000 5.617835 3.114098 2.493562 2.448928 3.671854 1.376478 3.737458 2.609093 2.851059 0.000000 10.356536 4.814624 6.775640 2.603122 1.382314 3.715465 2.442554 3.705115 3.294953 4.980733 0.000000 10.513102 3.125030 7.458701 3.673058 2.447711 3.742494 1.379605 2.608528 4.983366 5.070597 2.845776 0.000000 5.157283 4.509469 1.427212 2.788163 4.243802 2.396140 4.717924 3.855847 2.442693 1.422437 5.364811 6.095725 0.000000 6.222359 5.191140 2.412140 2.400833 3.833648 2.782045 4.707589 4.274543 1.407013 2.456817 4.678721 6.056366 1.402965 0.000000 11.519774 5.183495 8.043190 3.832131 2.397869 4.702133 2.775504 4.261230 4.682751 6.050525 1.412652 2.436804 6.619883 6.046124 0.000000 11.592581 4.510858 8.337123 4.242796 2.787206 4.716792 2.396183 3.848074 5.366343 6.090914 2.443404 1.412653 6.926036 6.620534 1.391024 0.000000 2.773384 5.806991 1.299451 5.075901 6.478699 4.353404 6.715698 5.558801 4.749448 3.022429 7.660458 8.048806 2.385411 3.514506 8.866102 9.036468 0.000000 1.748498 7.118880 2.371342 6.470141 7.893384 5.767352 8.138848 6.950138 6.035152 4.414931 9.054875 9.469460 3.710489 4.708479 10.283387 10.468029 1.453805 0.000000 2.561330 8.095151 2.967967 7.172429 8.628118 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12.466844 13.817291 14.024111 6.627228 7.673820 4.355443 2.539697 8.717924 2.495291 0.000000 2.907468 5.094469 2.129402 5.035295 6.315891 4.060781 6.317155 5.029211 5.008706 2.750454 7.610545 7.594285 2.668888 3.988527 8.703795 8.703148 1.109484 2.184539 3.512044 4.538175 4.411557 6.004906 2.329453 7.913122 7.851460 4.434799 9.703646 9.699867 0.000000 3.703890 8.250874 2.835618 6.941113 8.415151 6.535521 8.897355 7.873077 6.177635 5.273991 9.454309 10.284552 4.185310 4.776349 10.777789 11.152637 2.895428 2.175366 1.091731 2.245583 3.398198 6.800188 5.333204 9.370413 10.771142 4.346847 11.623488 12.227689 3.970819 0.000000 3.696469 10.306763 5.235879 9.473965 10.941032 8.907284 11.294665 10.133021 8.787155 7.555993 12.040666 12.659212 6.646600 7.378564 13.338918 13.624534 4.761199 3.400932 2.233523 1.092438 2.185461 9.431260 7.357197 11.996492 13.037596 6.954520 14.217403 14.683739 5.583851 2.666250 0.000000 2.503064 10.150971 6.007329 10.114886 11.504784 9.262379 11.583955 10.253249 9.719053 7.872386 12.743642 12.865461 7.331622 8.378382 13.928430 13.989598 4.996991 3.611920 3.417947 2.242123 1.088544 10.533812 7.374005 12.884156 13.060590 8.226986 14.895457 14.993051 5.337823 4.413574 2.668787 0.000000 1.0036918 0.0999319 0.0918690 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= 223 223 224 224 224 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 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= 11628 NPrTT= 59813 LenC2= 9372 LenP2D= 30003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.18D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1218.98744832116 -1219.01336769143 -0.025919370268 -1219.27514106820 -0.261773376773 -1219.25445898191 0.020682086291 -1219.33977149435 -0.085312512439 -1219.35120230823 -0.011430813885 -1219.35232924312 -0.001126934887 -1219.35240804116 -0.000078798037 -1219.35244792710 -0.000039885941 -1219.35244980994 -0.000001882846 -1219.35254137119 -0.000091561247 -1219.35254151688 -0.000000145694 -1219.35254148230 0.000000034586 -1219.35254166815 -0.000000185847 -1219.35254168330 -0.000000015154 -1219.35254168411 -0.000000000809 -1219.35254168413 -0.000000000018 -1219.35254168416 -0.000000000038 -1219.35254168414 0.000000000025 -1219.35254168 19 1.215295777106e+03 -5.847795975189e+03 1.917522910930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71880516e-01 1.14085855e+00 -6.55684913e-03 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001835468 -0.025859055 -0.041091184 -0.010854697 -0.086213244 -0.011799592 0.015394112 0.009079633 0.000333260 0.009159134 -0.014449009 -0.002785588 -0.012331719 -0.012877354 -0.000750143 0.014958790 0.005192188 -0.000823967 -0.011034151 0.008900249 0.001866914 0.008585309 0.080632786 0.011405704 -0.003738394 0.010589299 0.000560284 -0.011186643 -0.002258091 -0.001439085 0.006272024 0.008561239 0.000918885 0.010337903 -0.008686714 -0.001901208 -0.021224964 -0.008737832 0.003570879 0.003438771 0.011817500 0.003080876 0.003358665 0.015240153 0.001912479 0.008819239 -0.013270244 -0.002266678 -0.012479060 -0.004619844 0.000363886 0.019446492 -0.001179547 -0.003311581 -0.020595064 0.011284568 0.021486787 0.012876296 0.017363773 0.024860674 -0.012196666 -0.005015169 -0.005469095 0.001446027 0.004422630 0.000391863 -0.001865955 -0.003389678 0.000330467 -0.000611080 0.005649694 0.000790448 -0.000037622 -0.003181522 -0.000459314 -0.002879640 -0.000722997 0.000764809 0.003222607 0.001705784 0.000068881 0.004307787 -0.000431922 -0.000231158 0.005222994 0.000819281 -0.001527910 0.004270772 0.001595822 0.001824729 -0.006205933 0.001143193 0.003165573 -0.005710804 -0.003105571 -0.003840894 0.086213244 0.015501326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.36773978356 -1219.36778455969 -0.000044776139 -1219.36778329377 0.000001265927 -1219.36778517718 -0.000001883415 -1219.36778526163 -0.000000084450 -1219.36778532640 -0.000000064762 -1219.36778532791 -0.000000001520 -1219.36778532809 -0.000000000172 -1219.36778532812 -0.000000000030 -1219.36778532810 0.000000000014 -1219.36778533 10 1.214252630294e+03 -5.816573786731e+03 1.902540510696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.132018 -18.763624 -14.010140 -9.993773 -9.962823 -9.954118 -9.950375 -9.946449 -9.932773 -9.931004 -9.926780 -9.926513 -9.924638 -9.924281 -9.923820 -9.923725 -9.923619 -9.922718 -9.921595 -9.921432 -9.920749 -7.733632 -5.755371 -5.750647 -5.745466 -0.953954 -0.868927 -0.822013 -0.817270 -0.781406 -0.737411 -0.706158 -0.693141 -0.690395 -0.686392 -0.657978 -0.617163 -0.602890 -0.567667 -0.547424 -0.535097 -0.525749 -0.512223 -0.490011 -0.473583 -0.467306 -0.458377 -0.438597 -0.422249 -0.411893 -0.404949 -0.400807 -0.394106 -0.391832 -0.383955 -0.370846 -0.369235 -0.361351 -0.358474 -0.350157 -0.341962 -0.333140 -0.330924 -0.321516 -0.317975 -0.312694 -0.308772 -0.271199 -0.245760 -0.242349 -0.241600 -0.233384 -0.220279 -0.207937 -0.193731 -0.123055 -0.107009 -0.066750 -0.043888 -0.030978 -0.015131 -0.006913 0.010194 0.039135 0.040614 0.087536 0.090945 0.100244 0.105516 0.114682 0.115874 0.119362 0.120619 0.123681 0.129297 0.132366 0.147816 0.158834 0.164935 0.172542 0.180614 0.190351 0.204604 0.207049 0.215199 0.226681 0.235985 0.240238 0.248909 0.254348 0.264885 0.265883 0.272432 0.276736 0.278599 0.286152 0.287641 0.291243 0.295359 0.298872 0.306877 0.310043 0.320968 0.322251 0.337100 0.340758 0.345835 0.349964 0.353270 0.355250 0.356593 0.365746 0.369417 0.370268 0.376261 0.381481 0.384510 0.393747 0.394243 0.396915 0.400904 0.407307 0.417085 0.418511 0.426355 0.438447 0.444520 0.451489 0.461936 0.462484 0.468155 0.482744 0.491415 0.503666 0.514202 0.519675 0.524654 0.529933 0.539135 0.553378 0.558351 0.575183 0.582415 0.592437 0.599356 0.600333 0.606603 0.626758 0.628890 0.638196 0.645102 0.661185 0.678825 0.686976 0.716896 0.730776 0.773413 0.781830 0.799613 0.815768 0.820954 0.836954 0.843771 0.866492 0.887053 0.900575 0.919181 0.929794 0.939857 0.951976 0.974608 0.980848 0.995552 1.005543 1.014710 1.048988 1.079302 1.087380 1.123875 1.124991 1.141291 1.162066 1.167788 1.182747 1.201333 1.209569 1.225368 1.264430 1.280046 1.351539 1.368933 1.420597 1.452890 1.495014 1.704878 5.073240 5.100166 5.214719 7.421990 22.239238 22.346739 22.437488 22.445702 22.498616 22.561073 22.565182 22.582994 22.598620 22.619245 22.646505 22.665428 22.694869 22.712377 22.720356 22.730308 22.776976 22.801410 31.543945 41.549643 191.682548 121.095911 29.116831 22.045627 15.954464 15.954976 15.955847 15.954077 15.955618 15.952392 15.952047 15.956243 15.956088 15.952819 15.954516 15.954345 15.954487 15.954992 15.951068 15.954597 15.956091 15.951403 18.391962 17.454109 17.460237 17.469921 2.651207 1.893148 1.584145 1.668874 1.534637 1.572546 1.650177 1.667416 1.652113 2.015162 1.747315 1.568615 1.720268 1.656241 1.549261 1.464916 1.432574 1.513028 1.485549 1.260516 1.412138 1.282098 1.400656 1.593537 1.350279 1.354685 1.314392 1.358281 1.130171 1.413559 1.971028 1.357091 1.304134 1.503995 1.567338 1.186111 1.519827 1.340482 1.826214 1.551837 1.490022 1.305801 1.187796 1.389483 1.169853 1.606243 1.358861 1.735320 2.205581 1.441130 1.704050 1.613397 1.485460 1.484917 1.571528 1.932316 1.587203 1.752514 1.766738 2.263895 1.256700 1.246143 1.646341 1.502598 1.230914 1.229327 1.279085 1.498546 1.552556 1.243248 1.199493 1.401276 1.293434 1.339193 1.223171 1.383085 1.929911 1.689784 1.217982 1.351214 1.522317 1.363292 1.427869 1.420839 1.624617 1.373100 1.448025 1.550193 1.521519 1.484766 1.420837 1.489118 1.820421 1.520322 1.721973 1.426652 1.449725 1.430283 1.374715 1.551320 1.906004 1.591098 1.799853 1.892650 1.656854 1.719539 1.769838 1.565655 1.830512 1.792428 1.737228 1.570825 2.029530 1.722705 2.148714 1.850117 2.118676 1.956917 1.995850 1.824501 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0.10366 0.02891 0.07524 -0.34167 -0.45806 -0.04609 0.09368 0.33970 -1.04021 2.47578 -0.94689 -0.25249 -0.10526 0.04921 0.97600 -2.70179 1.30310 0.59137 1.11972 0.15851 1.79635 -0.00495 -0.04056 0.10059 0.04782 0.00270 0.03854 -0.24260 -0.18843 -0.01747 -0.00800 0.00851 -0.03717 -0.00241 0.06541 0.02187 0.00724 -0.00177 -0.00315 -0.07518 0.02125 0.01238 0.02619 0.00475 -0.00376 -0.00624 0.00615 0.01292 0.00208 -0.03872 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74106 1.22732 0.97815 1.00701 1.09465 0.86105 1.79123 1.80194 1.80224 0.21124 0.20994 0.20989 0.61583 0.74904 0.75303 0.32425 0.67790 0.68655 1.13255 0.85911 0.97970 0.86301 1.34071 1.06277 0.95551 0.40113 0.21764 0.34243 1.15968 0.83038 0.87896 0.74966 0.95879 1.00665 0.97134 0.03157 0.20479 0.26822 1.17433 0.81373 0.75287 0.46598 0.90714 0.92365 0.77810 -0.12495 -0.16981 0.19758 1.17435 0.81372 0.75460 0.45222 0.91486 0.92170 0.76748 -0.11020 -0.17557 0.20226 1.17432 0.81368 0.74814 0.49274 0.92732 0.90086 0.78927 -0.08537 -0.20313 0.22436 1.17432 0.81374 0.74993 0.47152 0.91959 0.90565 0.79241 -0.03220 -0.23680 0.21859 1.17461 0.81363 0.78949 0.35319 0.92595 0.86424 0.68415 0.43118 0.10043 0.17846 1.17436 0.81402 0.74933 0.55526 0.91878 0.93418 0.76821 0.09099 0.14268 0.23545 1.17434 0.81390 0.74854 0.60535 0.92825 0.94062 0.75238 0.12492 0.21779 0.22456 1.17436 0.81403 0.74984 0.55903 0.91213 0.93812 0.76883 0.04752 0.19846 0.23952 1.17439 0.81398 0.75461 0.58005 0.91836 0.95155 0.73809 0.06353 0.20827 0.21463 1.17440 0.81404 0.76629 0.37112 0.84850 0.92809 0.79810 -0.03223 -0.11221 0.19980 1.17442 0.81400 0.75628 0.56507 0.92566 0.92287 0.74921 0.06821 0.16761 0.22654 1.17445 0.81411 0.75943 0.52513 0.92830 0.91940 0.74239 0.08032 0.04321 0.23025 1.17441 0.81415 0.75545 0.52895 0.93743 0.90366 0.76113 0.13492 -0.01445 0.23812 1.17442 0.81408 0.76902 0.50247 0.91059 0.82721 0.84404 -0.03808 0.19306 0.23852 1.17443 0.81394 0.74725 0.63070 0.90985 0.83053 0.84169 -0.07249 0.10443 0.10833 1.17439 0.81408 0.75564 0.54459 0.89938 0.85702 0.85102 0.06496 0.16817 0.15673 1.17442 0.81421 0.75996 0.45462 0.92012 0.84162 0.84779 0.06759 0.11139 0.13358 1.17445 0.81417 0.76037 0.63648 0.88251 0.86181 0.84341 0.15525 0.19892 0.18246 0.51529 0.23714 0.51095 0.20173 0.51542 0.23736 0.51241 0.20791 0.51201 0.23024 0.51523 0.25360 0.51491 0.24878 0.51317 0.25897 0.50733 0.20804 0.51041 0.23931 0.50652 0.22318 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.257692 -0.154561 -0.060041 0.281383 0.284569 0.217811 0.223250 -0.315324 -0.383251 -0.530649 -0.401843 -0.417464 0.244108 -0.369870 -0.216995 -0.233774 -0.235331 -0.088678 -0.286003 -0.125292 -0.509827 0.247574 0.287321 0.247223 0.279680 0.257747 0.231168 0.236304 0.227862 0.284624 0.250287 0.270299 0.00000 -2.46537301e-01 1.17521286e+00 1.20080845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6266 2.9871 0.3052 3.0673 -85.6682 -127.9607 -131.7486 9.9160 -0.5299 3.2872 29.4577 -12.8349 -16.6228 9.9160 -0.5299 3.2872 58.1003 83.6328 45.6039 52.9630 7.9158 22.2818 32.4011 9.3382 26.2312 -13.3584 -10438.7070 -1294.5756 -361.7562 -152.5380 -209.0205 -274.7116 -173.2163 -74.6983 -182.3282 -2358.5824 -2401.0860 -278.3489 95.0747 -3.2446 -139.5747 0 -1219.3677853 6.702E-9 4.323E-5 21.901048,-9.5424171,-12.3586309,7.3723008,-0.3939875,2.4439556 C01 [X(C18H11N1O1S1)] -0.2465373 1.1752129 0.1200808 @ 0.000042200 -0.000131298 0.000039521 -0.000016467 -0.000113311 0.000001068 0.000013651 -0.000064142 -0.000019980 -0.000002395 -0.000111433 -0.000040983 -0.000017464 -0.000077871 -0.000003669 0.000096274 0.000115545 0.000054519 0.000010373 0.000101662 0.000039942 -0.000018235 0.000069699 -0.000062317 -0.000045271 0.000029432 0.000015993 -0.000112370 -0.000036725 -0.000023454 0.000017792 0.000011323 -0.000000909 -0.000008865 -0.000029473 -0.000006087 0.000011315 -0.000004873 0.000019027 0.000032527 0.000035052 -0.000016999 0.000002352 0.000024682 0.000006975 0.000016037 -0.000014202 -0.000002351 -0.000012179 0.000102931 0.000032104 0.000001276 0.000018678 -0.000098951 -0.000011336 -0.000007802 0.000036864 0.000026392 -0.000001212 0.000088844 -0.000020557 0.000059216 -0.000100106 -0.000007640 0.000010674 0.000004540 -0.000023675 0.000003556 0.000006364 0.000006713 0.000008070 0.000004339 0.000016213 0.000003057 -0.000002116 0.000010201 0.000004535 0.000014563 -0.000003336 0.000007607 0.000003955 0.000000046 -0.000012842 -0.000005004 0.000030853 -0.000020053 -0.000001370 -0.000005574 0.000004331 0.000009353 -0.000007383 -0.000006992 0.000010998 -0.000021466 0.000022176 -0.000004674 278.26369999999986 AuxInfo=1/0/N:15,16,20,19,11,12,14,9,21,10,17,13,18,5,4,7,6,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:32SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s11;s12s15;s3;s1s17;s18;s19;s1s20;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000224116 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H11NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.26369999999986 0 1 AuxInfo=1/0/N:15,16,20,19,11,12,14,9,21,10,17,13,18,5,4,7,6,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:32SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s11;s12s15;s3;s1s17;s18;s19;s1s20;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3708.inp" -scrdir="/scratch/" chk=000224116-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224116 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 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 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| 0.000137 0.000046 0.041760 0.012472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.168870e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1480.4129094575 240 560 240 75 75 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 0 278.26369999999986 AuxInfo=1/0/N:15,16,20,19,11,12,14,9,21,10,17,13,18,5,4,7,6,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:32SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s11;s12s15;s3;s1s17;s18;s19;s1s20;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.738515 0.000000 4.061345 5.612605 0.000000 7.862540 3.609205 4.256461 0.000000 9.193785 3.609461 5.720851 1.485425 0.000000 6.922596 2.484081 3.759260 1.428566 2.365284 0.000000 9.192160 2.483891 6.137008 2.365630 1.429287 2.392286 0.000000 7.848603 1.261888 5.127336 2.389169 2.388052 1.507800 1.504333 0.000000 7.638238 4.878016 3.737430 1.407446 2.642540 2.450145 3.750000 3.720329 0.000000 5.559708 3.149377 2.516779 2.475115 3.702936 1.397349 3.764073 2.620708 2.868961 0.000000 10.471723 4.881237 6.856049 2.637235 1.406230 3.747038 2.455103 3.720299 3.359289 5.038829 0.000000 10.448369 3.163046 7.527564 3.705208 2.473742 3.771287 1.402550 2.627337 5.043520 5.114614 2.869483 0.000000 5.211119 4.560897 1.415469 2.844268 4.305591 2.432023 4.768909 3.883338 2.482383 1.432679 5.457319 6.168164 0.000000 6.402293 5.241582 2.419133 2.428538 3.871765 2.792208 4.737415 4.282725 1.414376 2.464091 4.747706 6.113078 1.426183 0.000000 11.597609 5.248019 8.128535 3.872157 2.429702 4.739652 2.797791 4.284822 4.754041 6.112066 1.421093 2.459218 6.715562 6.120592 0.000000 11.593335 4.558767 8.422925 4.289113 2.827028 4.756333 2.422239 3.872238 5.445392 6.149844 2.472860 1.419251 7.019103 6.697928 1.416469 0.000000 2.832081 5.737118 1.316341 5.119364 6.516759 4.340023 6.710113 5.512168 4.823301 2.971014 7.747056 8.053408 2.384241 3.598535 8.940808 9.079733 0.000000 1.816454 7.053034 2.408143 6.525758 7.942579 5.769073 8.142320 6.914955 6.119133 4.386705 9.153727 9.480188 3.721474 4.800445 10.368760 10.518721 1.450465 0.000000 2.654027 8.169167 3.018742 7.270687 8.732841 6.685820 9.076508 7.933005 6.655047 5.338862 9.860071 10.445481 4.431677 5.259524 11.141156 11.407451 2.577568 1.398216 0.000000 2.643816 9.337912 4.419748 8.672448 10.126027 8.023280 10.410463 9.207323 8.080673 6.650404 11.274152 11.762640 5.828745 6.684542 12.542681 12.768159 3.783539 2.371715 1.433864 0.000000 1.786643 9.281965 4.931441 9.073880 10.479644 8.262929 10.608783 9.310087 8.648727 6.870905 11.702697 11.913144 6.271768 7.300977 12.905994 13.006719 3.966968 2.551473 2.362928 1.391592 0.000000 8.544553 5.791901 4.596382 2.187764 2.975977 3.454824 4.300663 4.576318 1.095196 3.964016 3.219449 5.448706 3.467635 2.177359 4.635336 5.575277 5.746278 6.970267 7.379317 8.799908 9.458017 0.000000 5.013595 2.964595 2.812011 3.461132 4.524156 2.163166 4.283373 2.897559 3.963917 1.095833 5.909991 5.521935 2.213293 3.469256 6.860118 6.705324 2.803888 4.111901 5.205842 6.393955 6.435924 5.058932 0.000000 10.702768 5.792407 6.921359 2.967443 2.186878 4.293840 3.458731 4.574344 3.215510 5.441693 1.095416 3.964794 5.582555 4.624635 2.186649 3.461154 7.923694 9.280924 9.867979 11.294019 11.824238 2.724627 6.415537 0.000000 10.627340 2.993269 8.027129 4.533867 3.463433 4.301555 2.171162 2.915291 5.921023 5.532819 3.964398 1.095030 6.733247 6.869990 3.459911 2.199096 8.411789 9.807930 10.845150 12.106775 12.154231 6.426986 5.738934 5.059757 0.000000 6.483931 6.326210 2.580430 3.429934 4.808200 3.886090 5.778552 5.376742 2.188257 3.440016 5.516824 7.134577 2.159276 1.094550 6.925945 7.626105 3.823244 4.785616 4.981603 6.378812 7.149431 2.521233 4.357339 5.210292 7.928580 0.000000 12.589371 6.337517 9.033033 4.796085 3.422672 5.773612 3.893583 5.379410 5.505456 7.125569 2.179240 3.446767 7.630622 6.908696 1.095848 2.174552 9.899485 11.316567 12.038179 13.451657 13.862267 5.199506 7.913845 2.508538 4.361526 7.621867 0.000000 12.579503 5.313367 9.493551 5.382847 3.921992 5.795310 3.419723 4.794510 6.534974 7.179966 3.458380 2.184299 8.094979 7.793018 2.177262 1.095109 10.116974 11.554889 12.466844 13.817291 14.024111 6.627228 7.673821 4.355443 2.539697 8.717924 2.495291 0.000000 2.907467 5.094469 2.129401 5.035296 6.315892 4.060781 6.317155 5.029212 5.008706 2.750454 7.610544 7.594285 2.668887 3.988527 8.703795 8.703148 1.109483 2.184539 3.512044 4.538175 4.411556 6.004906 2.329453 7.913122 7.851461 4.434800 9.703646 9.699867 0.000000 3.703890 8.250874 2.835617 6.941113 8.415151 6.535520 8.897355 7.873077 6.177635 5.273990 9.454308 10.284552 4.185310 4.776349 10.777788 11.152637 2.895428 2.175366 1.091730 2.245583 3.398197 6.800188 5.333204 9.370412 10.771142 4.346847 11.623488 12.227689 3.970819 0.000000 3.696469 10.306763 5.235878 9.473966 10.941032 8.907283 11.294665 10.133021 8.787154 7.555993 12.040666 12.659211 6.646600 7.378564 13.338917 13.624534 4.761200 3.400932 2.233523 1.092438 2.185461 9.431259 7.357196 11.996491 13.037596 6.954520 14.217403 14.683739 5.583851 2.666250 0.000000 2.503064 10.150971 6.007329 10.114887 11.504785 9.262379 11.583956 10.253249 9.719053 7.872386 12.743642 12.865460 7.331622 8.378383 13.928430 13.989598 4.996992 3.611921 3.417948 2.242123 1.088545 10.533812 7.374005 12.884156 13.060590 8.226987 14.895457 14.993051 5.337823 4.413575 2.668788 0.000000 C18H11NOS 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 0 278.26369999999986 AuxInfo=1/0/N:15,16,20,19,11,12,14,9,21,10,17,13,18,5,4,7,6,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:32SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s11;s12s15;s3;s1s17;s18;s19;s1s20;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0036920 0.0999319 0.0918690 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= 11628 NPrTT= 59813 LenC2= 9372 LenP2D= 30003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.18D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1219.01378889044 -1218.99877793488 0.015010955563 -1219.26780212757 -0.269024192698 -1219.16735906290 0.100443064674 -1219.35017175923 -0.182812696334 -1219.36556831236 -0.015396553124 -1219.36730581557 -0.001737503217 -1219.36758190974 -0.000276094163 -1219.36766984547 -0.000087935729 -1219.36767454692 -0.000004701456 -1219.36778613726 -0.000111590339 -1219.36778591986 0.000000217402 -1219.36778629867 -0.000000378816 -1219.36778655779 -0.000000259119 -1219.36778659004 -0.000000032246 -1219.36778659332 -0.000000003276 -1219.36778659347 -0.000000000153 -1219.36778659350 -0.000000000030 -1219.36778659352 -0.000000000025 -1219.36778659 19 1.214252635386e+03 -5.816573849732e+03 1.902540518295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206087. 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= 28920 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= 1.25D-14 1.01D-09 XBig12= 2.32D+03 3.22D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.25D-14 1.01D-09 XBig12= 2.61D+02 2.96D+00. 96 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 1.55D+00 9.45D-02. 96 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 1.62D-03 5.09D-03. 89 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 4.79D-07 5.32D-05. 22 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 4.57D-11 6.18D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 5.95D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 498 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 556.971 8.036 217.102 9.656 -5.071 90.717 1053.666 54.112 549.790 24.704 -14.636 152.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2338.400S Sat Dec 2 17:54:50 2017 -88.13202 -18.76362 -14.01014 -9.99377 -9.96283 -9.95411 -9.95038 -9.94645 -9.93277 -9.93100 -9.92678 -9.92652 -9.92464 -9.92428 -9.92382 -9.92373 -9.92362 -9.92272 -9.92159 -9.92143 -9.92075 -7.73363 -5.75537 -5.75065 -5.74547 -0.95395 -0.86893 -0.82201 -0.81727 -0.78140 -0.73741 -0.70616 -0.69314 -0.69040 -0.68639 -0.65798 -0.61716 -0.60289 -0.56767 -0.54742 -0.53510 -0.52575 -0.51222 -0.49001 -0.47358 -0.46730 -0.45838 -0.43860 -0.42225 -0.41189 -0.40495 -0.40081 -0.39411 -0.39183 -0.38396 -0.37085 -0.36924 -0.36135 -0.35848 -0.35016 -0.34196 -0.33314 -0.33092 -0.32152 -0.31797 -0.31269 -0.30877 -0.27120 -0.24576 -0.24235 -0.24160 -0.23338 -0.22028 -0.20794 -0.19373 -0.12305 -0.10701 -0.06675 -0.04389 -0.03098 -0.01513 -0.00692 0.01019 0.03913 0.04061 0.08754 0.09094 0.10024 0.10552 0.11468 0.11588 0.11936 0.12062 0.12368 0.12930 0.13237 0.14782 0.15882 0.16494 0.17255 0.18061 0.19036 0.20460 0.20706 0.21519 0.22667 0.23598 0.24023 0.24890 0.25434 0.26488 0.26588 0.27244 0.27673 0.27860 0.28616 0.28764 0.29124 0.29536 0.29887 0.30686 0.31003 0.32099 0.32226 0.33708 0.34077 0.34583 0.34997 0.35326 0.35524 0.35658 0.36574 0.36942 0.37028 0.37628 0.38148 0.38447 0.39375 0.39422 0.39691 0.40092 0.40731 0.41709 0.41853 0.42635 0.43844 0.44451 0.45150 0.46193 0.46248 0.46816 0.48275 0.49141 0.50367 0.51423 0.51967 0.52467 0.52995 0.53915 0.55338 0.55836 0.57519 0.58242 0.59243 0.59936 0.60034 0.60661 0.62676 0.62889 0.63820 0.64510 0.66119 0.67884 0.68698 0.71688 0.73079 0.77342 0.78182 0.79962 0.81576 0.82097 0.83696 0.84378 0.86650 0.88704 0.90057 0.91918 0.92980 0.93987 0.95197 0.97461 0.98085 0.99550 1.00553 1.01471 1.04901 1.07934 1.08740 1.12389 1.12499 1.14133 1.16207 1.16776 1.18276 1.20132 1.20958 1.22537 1.26441 1.28007 1.35154 1.36894 1.42060 1.45289 1.49502 1.70490 5.07324 5.10016 5.21471 7.42199 22.23924 22.34674 22.43749 22.44570 22.49862 22.56107 22.56518 22.58300 22.59862 22.61925 22.64650 22.66543 22.69487 22.71238 22.72036 22.73031 22.77698 22.80141 31.54395 41.54964 191.68255 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.257743 -0.154593 -0.060019 0.281440 0.284472 0.217876 0.223288 -0.315198 -0.383354 -0.530603 -0.401891 -0.417488 0.244126 -0.369911 -0.216968 -0.233799 -0.235345 -0.088687 -0.286036 -0.125324 -0.509835 0.247566 0.287330 0.247235 0.279678 0.257753 0.231155 0.236315 0.227853 0.284619 0.250309 0.270293 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 18 19 20 21 S O N C C C C C C C C C C C C C C C C C C 0.257743 -0.154593 -0.060019 0.281440 0.284472 0.217876 0.223288 -0.315198 -0.135788 -0.243274 -0.154655 -0.137810 0.244126 -0.112158 0.014187 0.002516 -0.007492 -0.088687 -0.001417 0.124986 -0.239542 0.00000 1.79745763e-01 -1.16334809e+00 -2.66409196e-01 5.56971239e+02 8.03556593e+00 2.17101979e+02 9.65637791e+00 -5.07130663e+00 9.07169454e+01 -5.1359 -2.7455 -0.1896 0.0008 0.0012 0.0014 26.7639 31.6825 43.6985 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 26.7173 31.6657 43.6885 86.2976 124.2159 137.6218 150.2614 154.0665 172.6565 226.0099 264.2034 268.9193 291.4786 359.2220 398.2923 405.2488 436.4681 440.5471 471.5756 496.0084 521.1705 551.2904 569.5201 570.2518 593.8367 601.3523 640.0038 689.6879 692.6568 708.2317 714.2868 722.0919 752.9001 784.8962 794.3446 825.4836 832.9406 847.5379 849.0673 860.0977 897.9560 923.4549 926.5934 953.2355 966.0167 968.1793 974.5835 996.1945 996.4129 1026.1992 1032.3341 1068.0920 1082.4246 1095.0430 1126.9392 1145.0806 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