Gaussian 09 GINC-KIMIK2024 CBGUSER 000234097 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.23619999999988 0 1 AuxInfo=1/0/N:6,7,16,17,3,5,14,15,9,10,2,4,12,8,13,11,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;;s2s8;s4;s1s8s10;s8;s1s12;s12;s13;s14;s15s16;s3;s3;s5;s5;s6;s6;s7;s7;s9;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8772.inp" -scrdir="/scratch/" chk=000234097.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 000234097 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 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 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 12 12 13 14 14 15 15 16 16 17 11 13 3 4 9 6 18 19 5 10 7 20 21 7 22 23 24 25 9 11 12 26 11 27 13 14 15 16 28 17 29 17 30 31 1.7615 1.761 1.5055 1.413 1.4044 1.5335 1.1091 1.1119 1.5046 1.4065 1.5334 1.1093 1.1121 1.5317 1.1077 1.1057 1.1077 1.1057 1.3955 1.4149 1.464 1.0881 1.3846 1.0885 1.4167 1.3982 1.3877 1.3989 1.0875 1.4005 1.0882 1.4019 1.0891 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 11 3 3 4 2 2 2 6 6 18 2 2 5 4 4 4 7 7 20 3 3 3 7 7 22 5 5 5 6 6 24 9 9 11 2 2 8 4 4 11 1 1 8 8 8 13 1 1 12 12 12 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 13 4 9 9 6 18 19 18 19 19 5 10 10 7 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 11 12 12 8 26 26 11 27 27 8 10 10 13 14 14 12 15 15 16 28 28 17 29 29 17 30 30 16 31 31 92.5976 121.579 118.0686 120.3356 113.2735 110.2191 108.3134 109.3978 109.6084 105.7482 121.8075 120.1042 118.0713 113.2725 110.2278 108.2982 109.4426 109.6332 105.6809 110.4629 109.8526 109.9702 109.9095 110.4131 106.1435 110.457 109.8492 109.9653 109.912 110.4263 106.1422 118.9307 128.5501 112.5192 119.8267 120.2799 119.8934 118.6265 120.4691 120.9044 111.2284 126.5954 122.1762 112.4354 128.4862 119.0783 111.2194 126.5038 122.2767 119.0512 120.412 120.5368 117.881 121.3856 120.7334 120.9762 119.547 119.4768 120.7366 119.5913 119.6721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 13 13 11 11 4 4 4 9 9 9 3 3 9 9 3 3 4 4 2 2 2 18 18 18 19 19 19 2 2 2 10 10 10 2 2 5 5 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 11 11 12 12 9 9 12 12 9 9 11 11 4 4 27 27 8 8 14 14 8 8 13 13 1 1 12 12 12 12 28 28 13 13 29 29 14 14 30 30 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 13 13 3 3 3 3 3 3 4 4 4 4 9 9 9 9 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 10 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 10 12 15 6 18 19 6 18 19 5 10 5 10 8 26 8 26 7 22 23 7 22 23 7 22 23 7 20 21 7 20 21 11 27 11 27 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 2 26 2 26 1 10 1 10 13 14 13 14 1 8 1 8 1 15 1 15 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 0.0268 -179.9301 -0.0107 179.9861 17.9441 140.8802 -103.87 -163.5433 -40.6073 74.6425 -3.1065 178.4221 178.4143 -0.0572 -178.5197 1.4527 0.0121 179.9845 -46.8877 74.5227 -169.0074 -170.2765 -48.866 67.6038 74.1989 -164.3906 -47.9207 17.6832 140.6834 -104.1511 -163.8154 -40.8152 74.3503 0.0153 179.9876 -178.5125 1.4597 -46.5996 74.8078 -168.7287 -170.0324 -48.625 67.8385 74.4847 -164.1078 -47.6443 62.0218 -59.3484 -176.1205 -59.3549 179.2749 62.5028 -176.1193 62.5105 -54.2617 0.0722 -179.9003 -179.9752 0.0522 179.9242 -0.1168 -0.0357 179.9234 -179.9269 0.0731 0.0282 -179.9718 -179.9754 0.0721 0.0524 -179.9 -0.0076 179.9954 179.9924 -0.0046 -179.9972 0.0067 0.0028 -179.9932 -179.9936 0.0054 0.0028 -179.9981 0.0005 -179.9986 179.9965 -0.0025 0.0006 179.9994 -179.9984 0.0004 -0.0023 179.9989 179.9968 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 8104 LenP2D= 26705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.27D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00547 0.00601 0.01099 0.01293 0.01446 0.01550 0.01619 0.01779 0.01842 0.01879 0.01907 0.02072 0.02085 0.02086 0.02091 0.02108 0.02123 0.02144 0.02155 0.02176 0.02706 0.03072 0.04056 0.04390 0.04917 0.05314 0.05775 0.06065 0.07225 0.07894 0.07914 0.09317 0.09553 0.09573 0.11580 0.12142 0.15833 0.16000 0.16000 0.16002 0.16013 0.16054 0.17965 0.18371 0.19193 0.22015 0.22722 0.23349 0.23911 0.24385 0.24808 0.25002 0.25262 0.25557 0.28047 0.28401 0.28496 0.28898 0.31168 0.32107 0.32384 0.32411 0.32674 0.32697 0.32848 0.32948 0.33058 0.33073 0.34923 0.34946 0.35007 0.35027 0.35072 0.35100 0.35732 0.37545 0.39062 0.41628 0.42007 0.42250 0.44081 0.44352 0.45523 0.45803 0.46959 0.47313 0.49381 RFO step: Lambda=-6.91602613D-07. 1 2 0.00122408 0.00000083 0.00000065 0.00000021 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 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 A57 A58 A59 A60 A61 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.44992 3.44846 2.88885 2.70466 2.66944 2.91887 2.09223 2.09856 2.88792 2.67798 2.91878 2.09208 2.09857 2.91780 2.09482 2.09065 2.09476 2.09064 2.67175 2.69627 2.76593 2.07410 2.65302 2.07163 2.70084 2.67953 2.66115 2.66273 2.07115 2.67011 2.06896 2.68381 2.06985 2.07011 1.56247 2.11527 2.08230 2.08537 1.97723 1.91194 1.89747 1.92650 1.89504 1.85107 2.11904 2.08834 2.07555 1.97716 1.91216 1.89608 1.92679 1.89609 1.85095 1.92166 1.91863 1.91535 1.90550 1.93186 1.87015 1.92269 1.91869 1.91435 1.90505 1.93233 1.87003 2.06116 2.25260 1.96943 2.11935 2.07808 2.08575 2.09077 2.08397 2.10845 1.96267 2.19914 2.12138 1.96809 2.24682 2.06827 1.96212 2.19023 2.13084 2.09395 2.09288 2.09635 2.06546 2.11468 2.10305 2.10322 2.09104 2.08892 2.10463 2.08553 2.09303 0.00063 -3.14137 -0.00004 -3.14156 0.32118 2.48048 -1.78718 -2.84470 -0.68540 1.33013 -0.05465 3.11141 3.11127 -0.00586 -3.11317 0.02711 0.00456 -3.13835 -0.83774 1.26220 -2.96836 -2.98905 -0.88911 1.16352 1.27199 -2.91125 -0.85863 0.31408 2.47388 -1.79458 -2.85180 -0.69200 1.32272 0.00375 -3.13913 -3.11399 0.02632 -0.83068 1.26938 -2.96189 -2.98245 -0.88239 1.16952 1.27798 -2.90515 -0.85324 1.10709 -1.00117 -3.05555 -1.00076 -3.10902 1.11979 -3.05528 1.11964 -0.93473 -0.00109 -3.14136 3.14000 -0.00027 3.14011 -0.00109 -0.00107 3.14092 -3.14007 0.00020 0.00104 3.14132 -3.14141 -0.00026 0.00149 -3.14055 -0.00055 3.14098 -3.14097 0.00056 -3.14066 0.00073 -0.00045 3.14094 3.14119 -0.00013 -0.00033 3.14154 0.00014 3.14154 -3.14125 0.00015 0.00000 -3.14132 3.14132 0.00000 0.00009 3.14141 -3.14130 0.00002 0.00002 0.00006 -0.00012 0.00003 0.00000 -0.00004 0.00000 0.00005 -0.00012 0.00002 -0.00009 0.00001 0.00005 0.00004 0.00005 -0.00002 0.00005 -0.00002 0.00012 -0.00014 0.00000 -0.00006 0.00001 -0.00007 -0.00011 0.00011 -0.00005 0.00004 -0.00005 0.00008 -0.00006 -0.00004 0.00000 -0.00001 0.00003 -0.00003 -0.00007 0.00010 0.00002 0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00004 0.00006 -0.00011 0.00009 0.00002 -0.00011 0.00009 0.00002 -0.00006 -0.00010 0.00016 0.00003 0.00000 -0.00003 -0.00007 -0.00007 0.00013 -0.00008 0.00004 0.00003 -0.00008 0.00003 0.00005 0.00007 -0.00001 -0.00006 -0.00002 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00051 0.00050 0.00005 0.00004 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-0.00027 -0.00003 0.00031 0.00007 0.00002 0.00169 0.00204 0.00190 0.00170 0.00205 0.00191 -0.00174 -0.00147 -0.00174 -0.00147 0.00102 0.00060 0.00102 0.00060 -0.00082 -0.00043 -0.00065 -0.00134 -0.00095 -0.00117 -0.00115 -0.00076 -0.00098 0.00096 0.00131 0.00116 0.00069 0.00104 0.00090 0.00091 0.00052 0.00117 0.00078 -0.00002 0.00032 0.00005 -0.00064 -0.00030 -0.00057 -0.00028 0.00006 -0.00021 -0.00011 -0.00048 -0.00024 -0.00059 -0.00097 -0.00072 -0.00022 -0.00060 -0.00035 0.00000 0.00042 -0.00029 0.00013 -0.00026 -0.00058 -0.00002 -0.00033 0.00035 0.00032 0.00007 0.00004 -0.00024 0.00012 0.00015 0.00052 -0.00009 -0.00004 -0.00006 -0.00002 0.00003 0.00006 0.00000 0.00003 0.00007 -0.00001 0.00002 -0.00006 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00006 0.00008 0.00002 -0.00001 0.00004 -0.00002 0.00004 3.45041 3.44910 2.88843 2.70479 2.66940 2.91873 2.09223 2.09871 2.88758 2.67799 2.91849 2.09209 2.09871 2.91803 2.09496 2.09058 2.09489 2.09057 2.67206 2.69583 2.76585 2.07393 2.65302 2.07143 2.70045 2.67981 2.66102 2.66280 2.07102 2.67029 2.06877 2.68376 2.06985 2.07008 1.56251 2.11500 2.08210 2.08583 1.97730 1.91228 1.89721 1.92653 1.89499 1.85092 2.11906 2.08831 2.07556 1.97734 1.91257 1.89586 1.92673 1.89596 1.85074 1.92153 1.91899 1.91538 1.90570 1.93178 1.86979 1.92253 1.91896 1.91431 1.90526 1.93238 1.86970 2.06102 2.25243 1.96973 2.11887 2.07855 2.08576 2.09018 2.08452 2.10848 1.96239 2.19866 2.12213 1.96831 2.24682 2.06806 1.96183 2.18985 2.13150 2.09363 2.09304 2.09651 2.06505 2.11478 2.10335 2.10361 2.09103 2.08855 2.10452 2.08590 2.09276 0.00060 -3.14107 0.00002 -3.14155 0.32287 2.48252 -1.78527 -2.84300 -0.68335 1.33204 -0.05639 3.10993 3.10953 -0.00733 -3.11215 0.02770 0.00557 -3.13776 -0.83856 1.26177 -2.96901 -2.99038 -0.89005 1.16235 1.27085 -2.91201 -0.85960 0.31503 2.47519 -1.79342 -2.85111 -0.69096 1.32362 0.00466 -3.13861 -3.11282 0.02710 -0.83070 1.26970 -2.96184 -2.98308 -0.88268 1.16896 1.27770 -2.90509 -0.85345 1.10698 -1.00165 -3.05579 -1.00135 -3.10998 1.11907 -3.05551 1.11905 -0.93509 -0.00109 -3.14094 3.13971 -0.00014 3.13984 -0.00168 -0.00108 3.14058 -3.13973 0.00052 0.00111 3.14136 3.14153 -0.00014 0.00164 -3.14004 -0.00063 3.14094 -3.14103 0.00054 -3.14063 0.00078 -0.00045 3.14097 3.14126 -0.00014 -0.00031 3.14148 0.00015 3.14155 -3.14126 0.00014 0.00000 -3.14138 3.14139 0.00002 0.00008 3.14146 -3.14132 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000041 0.006368 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.542345e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 12 12 13 14 14 15 15 16 16 17 11 13 3 4 9 6 18 19 5 10 7 20 21 7 22 23 24 25 9 11 12 26 11 27 13 14 15 16 28 17 29 17 30 31 1.8256 1.8248 1.5287 1.4312 1.4126 1.5446 1.1072 1.1105 1.5282 1.4171 1.5446 1.1071 1.1105 1.544 1.1085 1.1063 1.1085 1.1063 1.4138 1.4268 1.4637 1.0976 1.4039 1.0963 1.4292 1.4179 1.4082 1.4091 1.096 1.413 1.0948 1.4202 1.0953 1.0955 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 A57 A58 A59 A60 A61 11 3 3 4 2 2 2 6 6 18 2 2 5 4 4 4 7 7 20 3 3 3 7 7 22 5 5 5 6 6 24 9 9 11 2 2 8 4 4 11 1 1 8 8 8 13 1 1 12 12 12 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 13 4 9 9 6 18 19 18 19 19 5 10 10 7 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 11 12 12 8 26 26 11 27 27 8 10 10 13 14 14 12 15 15 16 28 28 17 29 29 17 30 30 16 31 31 89.523 121.1959 119.3069 119.4828 113.2871 109.5458 108.7172 110.3801 108.578 106.0586 121.4123 119.6529 118.9203 113.2828 109.5587 108.6373 110.397 108.638 106.0515 110.1032 109.9296 109.7417 109.1773 110.6877 107.1517 110.1619 109.9326 109.6844 109.1511 110.7146 107.1448 118.0957 129.0642 112.8401 121.4298 119.0653 119.5049 119.7921 119.4027 120.8051 112.4524 126.0016 121.546 112.7635 128.733 118.5034 112.421 125.4912 122.0879 119.9746 119.9131 120.1123 118.3422 121.162 120.4958 120.5057 119.808 119.6863 120.5862 119.4919 119.9219 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 13 13 11 11 4 4 4 9 9 9 3 3 9 9 3 3 4 4 2 2 2 18 18 18 19 19 19 2 2 2 10 10 10 2 2 5 5 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 11 11 12 12 9 9 12 12 9 9 11 11 4 4 27 27 8 8 14 14 8 8 13 13 1 1 12 12 12 12 28 28 13 13 29 29 14 14 30 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 13 13 3 3 3 3 3 3 4 4 4 4 9 9 9 9 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 10 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 10 12 15 6 18 19 6 18 19 5 10 5 10 8 26 8 26 7 22 23 7 22 23 7 22 23 7 20 21 7 20 21 11 27 11 27 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 2 26 2 26 1 10 1 10 13 14 13 14 1 8 1 8 1 15 1 15 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 0.0362 -179.9874 -0.0023 -179.9984 18.4024 142.1212 -102.3978 -162.9891 -39.2703 76.2107 -3.1312 178.2705 178.2628 -0.3356 -178.3715 1.5531 0.2612 -179.8143 -47.9991 72.3187 -170.0747 -171.2598 -50.942 66.6646 72.8798 -166.8024 -49.1958 17.9954 141.7427 -102.822 -163.3962 -39.6489 75.7864 0.2148 -179.8587 -178.4186 1.5079 -47.5943 72.7302 -169.704 -170.8815 -50.557 67.0087 73.2228 -166.4528 -48.887 63.4315 -57.3628 -175.07 -57.3391 -178.1334 64.1594 -175.0548 64.1509 -53.5563 -0.0626 -179.9869 179.9088 -0.0155 179.9148 -0.0627 -0.0611 179.9614 -179.9129 0.0116 0.0597 179.9843 180.0107 -0.015 0.0852 -179.9405 -0.0314 179.9649 -179.9644 0.0319 -179.9468 0.0416 -0.026 179.9624 179.977 -0.0073 -0.0187 179.997 0.0081 179.9969 -179.9802 0.0086 -0.0001 -179.9846 179.9843 -0.0002 0.0053 179.9897 -179.9835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.23619999999988 AuxInfo=1/0/N:6,7,16,17,3,5,14,15,9,10,2,4,12,8,13,11,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;;s2s8;s4;s1s8s10;s8;s1s12;s12;s13;s14;s15s16;s3;s3;s5;s5;s6;s6;s7;s7;s9;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.529240 0.000000 6.030927 1.505461 0.000000 4.084017 1.412995 2.547724 0.000000 5.312100 2.549802 2.995203 1.504607 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5.181537 6.750213 7.534310 7.588692 8.911814 8.951127 9.539213 3.791322 2.630396 2.473249 3.084108 3.089590 2.550658 0.000000 7.580785 3.982759 3.499709 3.505688 2.181910 2.194628 1.106319 6.248180 5.394750 4.698653 5.929278 7.709385 8.425052 8.618320 9.832135 9.993069 10.536520 4.353632 3.826785 2.573218 2.431734 2.551517 2.506139 1.782059 0.000000 4.886692 2.169453 2.720065 3.447717 4.747958 4.201137 4.944288 2.175326 1.097564 3.925149 3.434955 2.882468 4.254224 3.016139 5.349443 4.407920 5.398296 2.511852 2.961650 5.516933 5.262972 4.496878 4.857256 5.019534 6.005852 0.000000 3.085248 3.453814 4.752415 2.176107 2.721557 4.946801 4.204964 3.465391 3.923852 1.096260 2.179253 4.587176 4.539164 5.954219 5.845945 6.998319 6.953340 5.523845 5.265662 2.514390 2.954849 5.017858 6.009014 4.505643 4.858325 5.021389 0.000000 4.894107 4.413874 5.161640 5.411414 6.877528 6.632876 7.298940 2.886687 3.023299 5.339664 4.257227 2.182152 3.445371 1.096007 3.950439 2.176292 3.449345 4.846700 5.296517 7.510730 7.338000 6.841689 7.286439 7.323083 8.373489 2.441743 6.352064 0.000000 3.083479 7.023107 8.447397 6.974952 8.360310 9.547993 9.515292 4.594422 5.960609 5.847427 4.542024 3.476713 2.185723 3.949289 1.094844 3.454595 2.182943 8.610801 8.752827 8.474056 8.644234 9.616862 10.527606 9.599718 10.470337 6.359174 6.167573 5.045276 0.000000 5.715961 6.769455 7.645755 7.566776 9.084964 9.097550 9.674035 4.758969 5.356922 7.160894 5.846648 3.439878 3.899480 2.172457 3.448342 1.095319 2.181179 7.337329 7.759882 9.602562 9.500912 9.256919 9.784158 9.677891 10.750485 4.930303 8.024122 2.503399 4.353641 0.000000 5.049184 7.789590 8.983792 8.179400 9.684735 10.307376 10.589727 5.385704 6.467314 7.356421 5.952970 3.933847 3.417226 3.445749 2.172664 2.183832 1.095452 8.890357 9.185717 9.994511 10.033538 10.412713 11.156329 10.622782 11.629684 6.438716 7.953260 4.349772 2.507879 2.509105 0.000000 1.1046232 0.2392751 0.1983277 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 8066 LenP2D= 26513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.53D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1014.92187234801 -1014.99645263213 -0.074580284128 -1015.22906713023 -0.232614498092 -1015.22783548938 0.001231640842 -1015.25834009428 -0.030504604900 -1015.25991915919 -0.001579064906 -1015.25999763100 -0.000078471815 -1015.26001046674 -0.000012835736 -1015.26001327050 -0.000002803762 -1015.26002604252 -0.000012772022 -1015.26002626437 -0.000000221847 -1015.26002618040 0.000000083968 -1015.26002639792 -0.000000217520 -1015.26002640675 -0.000000008825 -1015.26002640699 -0.000000000243 -1015.26002640705 -0.000000000058 -1015.26002640706 -0.000000000015 -1015.26002641 17 1.011706771752e+03 -4.801309342072e+03 1.562939865152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.33649570e-01 -4.41447699e-01 4.89661145e-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 16 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 1 1 1 0.007586972 0.045326021 -0.000573272 0.002510792 -0.008582351 -0.000560272 -0.005461203 -0.010396863 0.000916639 -0.000113836 0.006657882 0.000513585 -0.009421064 0.007631111 -0.000817802 -0.005410211 -0.005101692 -0.001351430 -0.006911350 0.002138873 0.001435734 0.012611651 -0.006287123 0.000288749 -0.002574488 0.001262383 -0.000258140 -0.004536030 0.002229737 0.000199995 0.001437295 -0.008637341 -0.000079988 -0.013512769 -0.000496990 -0.000066247 -0.004045447 -0.009108985 0.000157164 0.001385416 -0.006304873 0.000094579 0.009901258 0.005629965 -0.000076145 0.001776781 -0.012754602 0.000156977 0.010121702 0.003130790 -0.000042332 0.001024631 0.000695785 0.001146304 -0.001808374 -0.000068134 -0.000689477 0.001269775 -0.000334250 -0.001192041 -0.001481276 -0.000803192 0.000796750 0.000566227 0.001730092 -0.000585865 -0.000268176 -0.000796268 0.000551417 0.001250251 -0.001333658 0.000539099 -0.000504141 0.000683926 -0.000567078 -0.000082586 -0.005784813 -0.000020413 -0.002183852 0.004420092 0.000017822 -0.002332089 -0.004876096 0.000066199 0.002441563 0.003754241 -0.000046264 0.002324996 -0.003779715 0.000045325 0.004437579 0.000156048 0.000000429 0.045326021 0.006430060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1015.26779186196 -1015.26783425129 -0.000042389333 -1015.26782830722 0.000005944073 -1015.26783825263 -0.000009945412 -1015.26783848303 -0.000000230400 -1015.26783850843 -0.000000025404 -1015.26783851003 -0.000000001600 -1015.26783851016 -0.000000000128 -1015.26783851019 -0.000000000033 -1015.26783851017 0.000000000023 -1015.26783851 10 1.010905987009e+03 -4.768623885344e+03 1.547080149713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 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 -88.104371 -9.938376 -9.935655 -9.919438 -9.916129 -9.913859 -9.912805 -9.910906 -9.909946 -9.909553 -9.906947 -9.906433 -9.904198 -9.899566 -9.898667 -9.894842 -9.894574 -7.705828 -5.728230 -5.723809 -5.716002 -0.816295 -0.780367 -0.751084 -0.720316 -0.705424 -0.688467 -0.663880 -0.650389 -0.629677 -0.584160 -0.555810 -0.540088 -0.530695 -0.527724 -0.491116 -0.454537 -0.444056 -0.432356 -0.412798 -0.404847 -0.394371 -0.390389 -0.382127 -0.381890 -0.367903 -0.362035 -0.352710 -0.343560 -0.338638 -0.331062 -0.313716 -0.307428 -0.305691 -0.293881 -0.290026 -0.275381 -0.273681 -0.267091 -0.248713 -0.226682 -0.195574 -0.187652 -0.063652 -0.035625 -0.032563 -0.007381 -0.001248 0.050671 0.078751 0.086660 0.100596 0.103195 0.110912 0.112928 0.122446 0.124980 0.130449 0.134502 0.144300 0.144892 0.156674 0.166429 0.180470 0.186359 0.190752 0.191413 0.193165 0.207590 0.214390 0.220213 0.227510 0.230347 0.244595 0.253068 0.261635 0.264254 0.271172 0.276720 0.280491 0.284017 0.288734 0.305313 0.314406 0.324519 0.328896 0.333881 0.342560 0.348574 0.352868 0.355224 0.360894 0.367270 0.369263 0.378720 0.379796 0.390022 0.392063 0.403960 0.410079 0.412632 0.415478 0.420354 0.421375 0.430985 0.435221 0.453999 0.456440 0.467447 0.480696 0.490711 0.502252 0.509776 0.517810 0.527267 0.552271 0.558792 0.566216 0.583392 0.594824 0.603893 0.608939 0.614025 0.628101 0.644809 0.665976 0.673870 0.719719 0.729460 0.746842 0.767263 0.817342 0.838922 0.852834 0.871220 0.900814 0.919158 0.928143 0.946492 0.954798 0.979361 0.983664 0.995498 1.008545 1.015393 1.039573 1.079985 1.101595 1.106036 1.123380 1.126049 1.153572 1.164076 1.174895 1.185697 1.198788 1.214042 1.248338 1.282333 1.286844 1.379342 1.404462 1.417836 1.460334 1.470645 5.105721 5.141759 5.255400 7.559915 22.286266 22.452414 22.526828 22.554648 22.571537 22.609910 22.613433 22.625378 22.668725 22.677749 22.686612 22.697732 22.748772 22.771669 22.783796 22.828751 191.842155 121.095790 15.953069 15.952663 15.952698 15.952114 15.954985 15.954901 15.954563 15.954677 15.956286 15.955982 15.953547 15.953163 15.956940 15.956964 15.958413 15.958043 18.392371 17.453711 17.459504 17.471895 1.563383 1.461683 1.523045 1.632599 1.543115 1.574570 1.648853 1.689867 1.822326 1.505076 1.411426 1.493647 1.508040 1.558041 1.324197 1.248773 1.166652 1.314421 1.237596 1.234106 1.285415 1.359703 0.986751 1.313062 1.230992 1.159415 1.397240 1.159784 1.249271 1.479612 1.504122 1.044325 1.478350 1.736505 1.109037 1.375616 1.483807 1.319456 1.124098 1.184134 1.261278 1.597325 1.402111 1.481841 1.505841 1.921763 1.513046 2.487050 1.524201 1.215466 1.121421 1.069185 1.160955 1.126994 1.315098 1.733731 1.183935 1.181749 1.228092 1.254740 1.041766 1.126846 1.108997 1.239574 1.294487 1.388189 1.216171 1.182009 1.655672 1.314879 1.494660 1.340682 1.168416 1.178350 1.384840 1.361969 1.406832 1.335062 1.363184 1.316638 1.341273 1.467809 1.354394 1.635419 1.552747 1.400236 1.592977 1.781021 1.753342 1.695799 1.684066 1.715206 2.009724 1.818603 1.680572 1.761895 1.889535 1.722504 1.936990 2.308725 1.948241 2.037378 1.647446 2.197483 2.035853 2.337753 1.725214 2.258724 2.075804 2.148155 2.403559 1.797098 2.019039 1.824264 1.744491 2.114140 1.801358 2.400111 2.661367 2.362062 3.173656 2.505956 2.248991 3.141376 2.584990 2.260638 2.744943 2.259483 2.389691 2.034423 2.249266 2.456161 2.689230 2.449671 2.777973 2.977570 2.841365 2.960096 2.938707 3.009387 3.039946 2.995699 2.988015 2.887284 2.878730 2.919285 2.652649 2.640167 2.682146 2.653439 2.640558 3.101237 3.058560 2.725811 3.047385 2.762149 2.999892 2.876722 2.645644 2.941733 2.954476 2.685929 2.907553 2.920847 13.840029 13.885078 13.867257 29.864048 57.410268 57.409326 57.416498 57.413105 57.404655 57.410685 57.410497 57.404675 57.385552 57.392808 57.392122 57.393516 57.394470 57.402580 57.386628 57.383832 495.424582 1.010905987009D+03 PT982.100S 2017-12-18T19:16:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S 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 H H H 0.270209 0.300382 -0.551862 0.303336 -0.545536 -0.420187 -0.419108 0.508057 -0.577954 -0.469250 -0.437489 0.412784 -0.363181 -0.386684 -0.303110 -0.249252 -0.241924 0.223072 0.219852 0.224596 0.222286 0.207440 0.209660 0.207999 0.209904 0.244312 0.254352 0.238112 0.248111 0.228890 0.232182 0.00000 -9.91386 -9.91281 -9.91091 -9.90995 -9.90955 -9.90695 -9.90643 -9.90420 -9.89957 -9.89867 -9.89484 -9.89457 -7.70583 -5.72823 -5.72381 -5.71600 -0.81629 -0.78037 -0.75108 -0.72032 -0.70542 -0.68847 -0.66388 -0.65039 -0.62968 -0.58416 -0.55581 -0.54009 -0.53070 -0.52772 -0.49112 -0.45454 -0.44406 -0.43236 -0.41280 -0.40485 -0.39437 -0.39039 -0.38213 -0.38189 -0.36790 -0.36203 -0.35271 -0.34356 -0.33864 -0.33106 -0.31372 -0.30743 -0.30569 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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1S|2S|21 H 1S|2S|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 0.74105 1.22732 0.97845 1.00608 1.08489 0.86331 1.78952 1.79670 1.80924 0.21194 0.21079 0.20930 0.58869 0.68232 0.83622 0.32744 0.51586 0.90301 1.17438 0.81384 0.74976 0.44179 0.91341 0.90132 0.76847 -0.12301 -0.15733 0.21522 1.17425 0.81418 0.72127 0.65968 0.86822 0.89054 0.91777 0.10111 0.18464 0.21512 1.17440 0.81386 0.75254 0.44382 0.90373 0.91031 0.76203 -0.06179 -0.20362 0.21212 1.17425 0.81418 0.72163 0.65725 0.85978 0.89912 0.91804 0.10046 0.17878 0.21673 1.17429 0.81427 0.72176 0.63193 0.87417 0.88043 0.90223 0.12531 0.10817 0.18022 1.17429 0.81427 0.72174 0.63207 0.89541 0.85898 0.90250 0.17463 0.05745 0.18036 1.17430 0.81376 0.75122 0.41158 0.91769 0.90477 0.80385 -0.10142 -0.39560 0.20532 1.17432 0.81390 0.74355 0.59076 0.92066 0.93222 0.77656 0.13775 0.22942 0.25261 1.17431 0.81399 0.74285 0.57268 0.90787 0.94055 0.78799 0.08506 0.20589 0.23965 1.17439 0.81372 0.73291 0.77257 0.89233 0.87735 0.81443 0.06076 -0.00204 0.27920 1.17432 0.81378 0.75272 0.42186 0.90871 0.91276 0.79741 -0.10844 -0.30155 0.20929 1.17440 0.81375 0.73752 0.72988 0.92918 0.84038 0.81056 0.01529 0.01472 0.27930 1.17436 0.81403 0.75029 0.54759 0.92486 0.92735 0.76492 0.08243 0.14724 0.24485 1.17435 0.81408 0.74905 0.54729 0.90874 0.93821 0.77500 0.04056 0.12031 0.23283 1.17440 0.81414 0.75329 0.52256 0.91525 0.92904 0.76277 0.01224 0.10671 0.25262 1.17442 0.81416 0.75541 0.53002 0.93757 0.90475 0.75866 0.15115 -0.03437 0.24875 0.51387 0.26235 0.51113 0.27045 0.51363 0.26122 0.51075 0.26869 0.51327 0.28149 0.51504 0.27635 0.51328 0.28101 0.51502 0.27613 0.51650 0.24733 0.51499 0.23757 0.51641 0.25114 0.51445 0.24256 0.51576 0.25808 0.51549 0.25576 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 S 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 H H H 0.217870 0.302151 -0.546787 0.292604 -0.540222 -0.412786 -0.411710 0.514532 -0.571750 -0.470831 -0.415613 0.419130 -0.344981 -0.377929 -0.300436 -0.243003 -0.240504 0.223778 0.218426 0.225153 0.220560 0.205232 0.208612 0.205706 0.208849 0.236171 0.247440 0.232447 0.242989 0.226158 0.228744 0.00000 -5.56710290e-01 -4.80154298e-01 6.23781962e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4150 -1.2204 0.0159 1.8687 -90.3529 -99.5566 -112.6130 -2.1353 0.0757 -0.3374 10.4879 1.2843 -11.7722 -2.1353 0.0757 -0.3374 24.4881 -56.1561 0.0313 -0.7465 -13.1101 -0.4692 -17.1800 -15.6009 0.4818 0.9123 -5343.5851 -1294.2196 -164.4591 -85.6358 6.9108 -128.3710 2.0619 2.1959 -1.1651 -1117.3797 -1062.6572 -267.1301 -7.7488 -1.1393 -23.2784 0 -1015.2678385 3.676E-9 9.702E-5 7.7975215,0.9548125,-8.7523339,-1.5875384,0.0562479,-0.2508851 C01 [X(C16H14S1)] -0.5567103 -0.4801543 0.0062378 @ -0.000026959 0.000057998 0.000000431 0.000006866 0.000034349 0.000036929 0.000070694 0.000158089 -0.000055819 -0.000139030 -0.000030989 -0.000021984 0.000118664 -0.000152508 0.000064315 0.000100658 -0.000044509 0.000014943 0.000060932 0.000094028 -0.000030620 0.000119150 0.000303756 -0.000010227 -0.000099779 -0.000322794 -0.000042510 -0.000054032 0.000270286 0.000032122 -0.000123706 -0.000313884 0.000010912 -0.000052933 0.000231687 -0.000004173 0.000117135 -0.000300884 0.000005846 -0.000049526 -0.000219560 -0.000000629 -0.000035240 0.000238254 0.000000666 0.000004904 0.000115703 -0.000005168 0.000051493 -0.000083702 0.000000916 -0.000019450 -0.000031108 0.000024163 0.000009448 -0.000011226 0.000046057 -0.000043418 0.000015984 -0.000015986 -0.000007044 0.000021115 -0.000040443 -0.000049472 -0.000021881 -0.000050185 0.000003866 0.000012962 -0.000032342 -0.000048998 0.000002870 0.000052376 0.000013176 -0.000003015 0.000032278 0.000019299 0.000066654 -0.000009028 0.000049588 -0.000056858 0.000009865 0.000029482 0.000040961 -0.000005105 -0.000040088 -0.000042496 -0.000000734 0.000022800 0.000015878 -0.000004081 -0.000008480 -0.000045160 -0.000002783 224.23619999999988 AuxInfo=1/0/N:6,7,16,17,3,5,14,15,9,10,2,4,12,8,13,11,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;;s2s8;s4;s1s8s10;s8;s1s12;s12;s13;s14;s15s16;s3;s3;s5;s5;s6;s6;s7;s7;s9;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000234097 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H14S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.23619999999988 0 1 AuxInfo=1/0/N:6,7,16,17,3,5,14,15,9,10,2,4,12,8,13,11,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;;s2s8;s4;s1s8s10;s8;s1s12;s12;s13;s14;s15s16;s3;s3;s5;s5;s6;s6;s7;s7;s9;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9215.inp" -scrdir="/scratch/" chk=000234097-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 000234097 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 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 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000361 0.000104 0.012932 0.004180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.786541e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.3698889814 206 476 206 63 63 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 31 31 31 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 0 224.23619999999988 AuxInfo=1/0/N:6,7,16,17,3,5,14,15,9,10,2,4,12,8,13,11,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;;s2s8;s4;s1s8s10;s8;s1s12;s12;s13;s14;s15s16;s3;s3;s5;s5;s6;s6;s7;s7;s9;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.640871 0.000000 6.166860 1.528711 0.000000 4.176862 1.431245 2.579146 0.000000 5.419981 2.581452 3.020408 1.528223 0.000000 6.988626 2.567045 1.544599 2.917845 2.532517 0.000000 6.707011 2.920603 2.531652 2.566535 1.544550 1.544031 0.000000 2.712615 2.465210 3.853140 2.854539 4.382277 5.018216 5.210744 0.000000 4.049003 1.412610 2.538994 2.456425 3.868217 3.858251 4.325811 1.413829 0.000000 2.883921 2.462448 3.872583 1.417127 2.537387 4.327063 3.860011 2.470375 2.827603 0.000000 1.825619 2.822890 4.351147 2.440544 3.830875 5.179566 4.993641 1.426804 2.436127 1.403920 0.000000 2.713350 3.863456 5.136618 4.307744 5.832892 6.401196 6.664919 1.463665 2.597965 3.732117 2.408179 0.000000 1.824849 4.849799 6.262121 4.923268 6.379767 7.387889 7.434579 2.409113 3.780189 3.963788 2.570504 1.429223 0.000000 4.056225 4.646069 5.654443 5.394459 6.913838 7.059814 7.547120 2.598077 3.241855 5.035918 3.781349 1.417945 2.446924 0.000000 2.880466 6.204234 7.569442 6.331247 7.785796 8.749817 8.836215 3.740735 5.045421 5.347892 3.966855 2.482759 1.408220 2.854447 0.000000 4.621250 6.034586 7.062975 6.696566 8.223869 8.465661 8.924677 3.848188 4.639056 6.178297 4.830679 2.447946 2.804197 1.409057 2.460817 0.000000 4.159273 6.695746 7.905141 7.093419 8.603494 9.217934 9.495760 4.291053 5.381382 6.307893 4.904464 2.838423 2.422553 2.456445 1.412960 1.420213 0.000000 6.594216 2.166857 1.107161 3.402352 3.958431 2.191502 3.494303 4.090715 2.706861 4.577692 4.836028 5.200332 6.443413 5.488021 7.668078 6.870711 7.840985 0.000000 6.578318 2.158643 1.110513 3.171130 3.575714 2.170713 2.865727 4.237325 2.940148 4.395090 4.806425 5.433083 6.589949 5.849824 7.856049 7.233939 8.125061 1.771796 0.000000 5.448587 3.402412 3.955384 2.166534 1.107080 3.494548 2.191613 4.865712 4.570827 2.704081 4.074264 6.262166 6.624596 7.439274 8.005713 8.688356 8.936026 4.960695 4.321198 0.000000 5.693804 3.175187 3.580893 2.157179 1.110514 2.870625 2.171456 4.835199 4.391377 2.932871 4.213708 6.247329 6.726281 7.346348 8.112722 8.629364 8.965050 4.331286 4.342148 1.771649 0.000000 7.059441 2.924665 2.186758 3.152551 2.741568 1.108530 2.176550 5.200000 4.129332 4.454121 5.306452 6.555684 7.494436 7.233817 8.843189 8.614928 9.332731 2.475307 3.084082 3.793598 2.636960 0.000000 8.037225 3.507187 2.182696 3.980741 3.500108 1.106325 2.194291 5.953831 4.699645 5.397084 6.217920 7.289645 8.351850 7.825023 9.691760 9.232336 10.075484 2.571585 2.433562 4.353477 3.830605 1.782170 0.000000 6.864262 3.158059 2.740222 2.927668 2.186728 2.176185 1.108496 5.341678 4.457587 4.136376 5.181536 6.750213 7.534310 7.588692 8.911814 8.951127 9.539212 3.791322 2.630395 2.473249 3.084107 3.089589 2.550657 0.000000 7.580786 3.982758 3.499709 3.505687 2.181910 2.194628 1.106319 6.248180 5.394751 4.698653 5.929278 7.709384 8.425052 8.618320 9.832136 9.993069 10.536519 4.353632 3.826785 2.573218 2.431734 2.551517 2.506139 1.782058 0.000000 4.886692 2.169453 2.720065 3.447717 4.747958 4.201137 4.944288 2.175326 1.097564 3.925149 3.434955 2.882467 4.254223 3.016138 5.349442 4.407920 5.398295 2.511852 2.961650 5.516932 5.262972 4.496878 4.857256 5.019534 6.005852 0.000000 3.085249 3.453814 4.752414 2.176106 2.721557 4.946800 4.204964 3.465391 3.923852 1.096259 2.179253 4.587176 4.539165 5.954220 5.845945 6.998320 6.953340 5.523845 5.265662 2.514389 2.954848 5.017857 6.009013 4.505642 4.858324 5.021388 0.000000 4.894106 4.413874 5.161640 5.411415 6.877528 6.632876 7.298940 2.886688 3.023299 5.339665 4.257227 2.182152 3.445371 1.096006 3.950439 2.176292 3.449344 4.846700 5.296518 7.510730 7.338000 6.841689 7.286439 7.323083 8.373489 2.441743 6.352064 0.000000 3.083478 7.023107 8.447397 6.974951 8.360310 9.547993 9.515291 4.594421 5.960608 5.847427 4.542023 3.476713 2.185722 3.949288 1.094843 3.454594 2.182943 8.610800 8.752827 8.474055 8.644234 9.616862 10.527605 9.599718 10.470337 6.359173 6.167573 5.045275 0.000000 5.715960 6.769455 7.645754 7.566776 9.084964 9.097549 9.674034 4.758968 5.356921 7.160894 5.846649 3.439878 3.899479 2.172456 3.448342 1.095320 2.181180 7.337329 7.759882 9.602562 9.500912 9.256919 9.784157 9.677890 10.750485 4.930303 8.024122 2.503398 4.353641 0.000000 5.049183 7.789589 8.983792 8.179399 9.684735 10.307375 10.589726 5.385704 6.467313 7.356421 5.952970 3.933847 3.417225 3.445749 2.172663 2.183832 1.095452 8.890356 9.185716 9.994511 10.033537 10.412713 11.156328 10.622781 11.629683 6.438716 7.953259 4.349772 2.507878 2.509106 0.000000 C16H14S 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 0 224.23619999999988 AuxInfo=1/0/N:6,7,16,17,3,5,14,15,9,10,2,4,12,8,13,11,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;;s2s8;s4;s1s8s10;s8;s1s12;s12;s13;s14;s15s16;s3;s3;s5;s5;s6;s6;s7;s7;s9;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1046231 0.2392751 0.1983276 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= 9045 NPrTT= 45548 LenC2= 8066 LenP2D= 26513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.53D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1014.94709307558 -1015.00764045322 -0.060547377639 -1015.23719409436 -0.229553641143 -1015.23536309485 0.001830999519 -1015.26530560654 -0.029942511695 -1015.26760886892 -0.002303262377 -1015.26773318065 -0.000124311737 -1015.26775305576 -0.000019875101 -1015.26775734025 -0.000004284496 -1015.26784542264 -0.000088082391 -1015.26784551883 -0.000000096190 -1015.26784554852 -0.000000029690 -1015.26784569409 -0.000000145562 -1015.26784570622 -0.000000012134 -1015.26784570672 -0.000000000499 -1015.26784570678 -0.000000000064 -1015.26784570676 0.000000000025 -1015.26784571 17 1.010906004454e+03 -4.768623915418e+03 1.547080176275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747216. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.38D-15 1.04D-09 XBig12= 6.83D+02 1.88D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.38D-15 1.04D-09 XBig12= 1.24D+02 1.71D+00. 93 vectors produced by pass 2 Test12= 9.38D-15 1.04D-09 XBig12= 1.66D+00 1.92D-01. 93 vectors produced by pass 3 Test12= 9.38D-15 1.04D-09 XBig12= 1.25D-03 5.31D-03. 64 vectors produced by pass 4 Test12= 9.38D-15 1.04D-09 XBig12= 2.37D-07 4.74D-05. 10 vectors produced by pass 5 Test12= 9.38D-15 1.04D-09 XBig12= 2.31D-11 4.26D-07. 2 vectors produced by pass 6 Test12= 9.38D-15 1.04D-09 XBig12= 5.10D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 448 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.167 -10.755 190.522 0.230 -1.106 87.317 535.578 -20.825 424.038 0.840 -4.565 142.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1991.700S 2017-12-18T19:25:18.000+01:00 -88.10437 -9.93838 -9.93566 -9.91944 -9.91613 -9.91385 -9.91280 -9.91090 -9.90994 -9.90955 -9.90695 -9.90643 -9.90419 -9.89956 -9.89867 -9.89484 -9.89457 -7.70583 -5.72823 -5.72381 -5.71600 -0.81630 -0.78037 -0.75109 -0.72031 -0.70542 -0.68847 -0.66388 -0.65039 -0.62968 -0.58416 -0.55581 -0.54009 -0.53069 -0.52772 -0.49112 -0.45454 -0.44405 -0.43235 -0.41280 -0.40485 -0.39437 -0.39039 -0.38213 -0.38189 -0.36790 -0.36203 -0.35271 -0.34356 -0.33864 -0.33106 -0.31372 -0.30742 -0.30569 -0.29388 -0.29002 -0.27538 -0.27368 -0.26709 -0.24871 -0.22668 -0.19558 -0.18765 -0.06365 -0.03562 -0.03257 -0.00737 -0.00125 0.05067 0.07875 0.08666 0.10060 0.10319 0.11091 0.11293 0.12246 0.12498 0.13045 0.13450 0.14431 0.14489 0.15667 0.16643 0.18047 0.18636 0.19075 0.19141 0.19315 0.20758 0.21439 0.22021 0.22750 0.23035 0.24460 0.25308 0.26164 0.26426 0.27117 0.27672 0.28052 0.28402 0.28873 0.30533 0.31440 0.32452 0.32889 0.33388 0.34256 0.34858 0.35286 0.35523 0.36089 0.36728 0.36926 0.37873 0.37982 0.39001 0.39206 0.40397 0.41009 0.41264 0.41549 0.42038 0.42142 0.43099 0.43522 0.45400 0.45644 0.46745 0.48070 0.49071 0.50226 0.50977 0.51780 0.52727 0.55226 0.55881 0.56621 0.58339 0.59483 0.60390 0.60894 0.61402 0.62809 0.64481 0.66598 0.67389 0.71972 0.72947 0.74684 0.76725 0.81733 0.83892 0.85284 0.87123 0.90081 0.91916 0.92814 0.94649 0.95480 0.97936 0.98366 0.99549 1.00854 1.01542 1.03958 1.07998 1.10160 1.10604 1.12337 1.12605 1.15357 1.16408 1.17485 1.18569 1.19879 1.21404 1.24832 1.28233 1.28685 1.37934 1.40446 1.41784 1.46034 1.47065 5.10572 5.14176 5.25541 7.55991 22.28627 22.45242 22.52683 22.55465 22.57154 22.60991 22.61343 22.62538 22.66873 22.67775 22.68661 22.69773 22.74877 22.77167 22.78380 22.82875 191.84215 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 S 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 H H H 0.217922 0.302141 -0.546881 0.292756 -0.540288 -0.412771 -0.411636 0.514396 -0.571770 -0.470886 -0.415594 0.419312 -0.345077 -0.377943 -0.300440 -0.242995 -0.240522 0.223791 0.218453 0.225148 0.220550 0.205235 0.208611 0.205704 0.208826 0.236175 0.247446 0.232440 0.242991 0.226155 0.228749 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 C C C C C C C C C C C C C C C C 0.217922 0.302141 -0.104637 0.292756 -0.094589 0.001074 0.002894 0.514396 -0.335594 -0.223440 -0.415594 0.419312 -0.345077 -0.145503 -0.057448 -0.016839 -0.011773 0.00000 -5.75715646e-01 -4.57087936e-01 5.53563279e-03 3.04166876e+02 -1.07546148e+01 1.90521583e+02 2.29927729e-01 -1.10638757e+00 8.73167543e+01 -8.5010 0.0014 0.0018 0.0022 4.9900 7.0653 58.4108 77.0412 111.3147 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.3999 77.0393 111.3105 140.8413 176.6506 195.0147 255.1659 279.7420 305.0096 331.6360 354.0969 387.8638 427.1545 436.0693 455.5244 472.1485 484.9562 523.7323 538.8555 609.0168 622.2363 639.2027 682.9834 714.4452 721.1204 728.7795 739.1912 772.3774 821.7073 861.5802 865.4980 871.4497 884.6023 895.7825 924.9783 943.3145 944.0434 981.1676 993.6354 1020.8554 1042.3048 1065.2991 1083.7935 1092.0276 1127.4554 1133.0351 1162.6862 1163.3856 1173.1174 1201.6654 1233.8993 1247.1919 1250.9047 1274.0154 1294.9190 1321.9623 1334.6964 1343.3713 1353.0596 1380.1985 1383.6559 1409.4198 1430.6796 1449.0690 1457.4919 1460.6126 1469.5606 1474.2362 1479.1445 1563.2197 1572.5614 1602.3942 1617.8639 2956.7333 2957.0758 2979.2818 2980.0572 3018.8157 3021.0338 3041.4318 3049.5666 3113.9246 3127.3876 3127.9967 3137.4370 3150.9286 3166.6284 3.7726 3.2622 2.8928 4.8963 4.1368 3.5727 3.9339 4.9053 2.8301 2.5898 3.8555 8.1745 2.5983 3.1068 3.2252 4.2575 6.8342 4.4157 5.2970 4.0072 3.5947 3.6527 6.1982 4.4225 4.9118 4.5257 1.7425 1.9781 1.5009 1.4256 1.6123 2.4215 2.9494 1.5400 1.4709 2.6632 1.3980 1.3244 2.7315 2.8644 3.8050 2.4792 1.8619 1.6626 1.5991 1.1673 1.4120 2.7477 1.1432 1.9573 1.5285 1.5086 1.4226 1.2415 1.7563 1.5681 1.5901 1.4136 1.7351 5.0785 4.3239 4.9649 2.5308 1.5154 1.0854 1.7213 1.1069 1.1008 3.4200 6.8951 6.6155 6.9504 7.2201 1.0644 1.0645 1.0655 1.0605 1.0940 1.0951 1.0986 1.1043 1.0907 1.0855 1.0916 1.0890 1.0948 1.1005 0.0076 0.0114 0.0211 0.0572 0.0761 0.0801 0.1509 0.2262 0.1551 0.1678 0.2848 0.7246 0.2793 0.3481 0.3943 0.5592 0.9470 0.7136 0.9062 0.8757 0.8200 0.8793 1.7035 1.3300 1.5049 1.4162 0.5610 0.6953 0.5971 0.6235 0.7116 1.0835 1.3598 0.7281 0.7415 1.3963 0.7341 0.7512 1.5889 1.7588 2.4355 1.6577 1.2886 1.1682 1.1976 0.8829 1.1246 2.1912 0.9270 1.6652 1.3711 1.3826 1.3115 1.1873 1.7352 1.6146 1.6689 1.5031 1.8716 5.6999 4.8774 5.8108 3.0520 1.8748 1.3584 2.1636 1.4084 1.4096 4.4086 9.9273 9.6390 10.5148 11.1347 5.4823 5.4845 5.5724 5.5488 5.8741 5.8885 5.9874 6.0510 6.2313 6.2552 6.2929 6.3160 6.4044 6.5021 0.7904 0.0544 0.9146 0.7094 1.0039 0.3957 0.3510 0.7849 1.1459 0.6853 1.4987 1.5619 13.2509 3.9506 0.2210 0.6784 0.6261 0.9759 0.1116 5.3368 1.4143 6.0883 4.4998 1.2782 2.0188 3.1862 47.7846 47.4491 9.1189 5.5879 4.0464 1.1468 9.4156 0.6172 20.1685 4.4952 1.0721 0.0001 4.7576 20.9470 10.2684 9.9918 0.4979 0.0928 2.3778 1.2871 0.4605 4.6934 0.5626 2.0951 1.4284 13.8714 5.7593 0.8120 4.3865 0.8969 0.3753 1.5921 2.8417 17.4540 4.4933 7.3471 19.3465 21.5935 17.4130 39.1314 12.6770 8.9762 4.9335 5.7785 1.5384 4.5025 8.2062 50.0710 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