Gaussian 09 GINC-KIMIK2024 CBGUSER 000271222 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.23219999999986 0 1 AuxInfo=1/0/N:16,17,15,14,12,11,13,10,8,9,7,5,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32SNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s4;s2s8;s5;s6;s7;s9s10;s11;s12s14;s2;s2;s3;s8;s10;s11;s12;s13;s14;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9600.inp" -scrdir="/scratch/" chk=000271222.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 000271222 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 14 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 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 17 3 26 9 16 17 4 6 18 5 8 7 10 7 11 12 9 19 13 13 20 14 21 15 22 23 15 24 25 27 28 29 30 31 32 1.8165 1.3509 1.4232 1.4887 1.4891 1.5124 1.5082 1.1144 1.4293 1.378 1.4662 1.3871 1.4323 1.383 1.3866 1.4254 1.0878 1.4131 1.3999 1.0888 1.4088 1.0883 1.4074 1.0863 1.0872 1.3938 1.0884 1.0891 1.1013 1.1024 1.1047 1.1014 1.105 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 9 9 16 1 1 1 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 4 4 9 2 2 8 5 5 13 6 6 14 7 7 15 9 9 10 11 11 15 12 12 14 2 2 2 27 27 28 2 2 2 30 30 31 1 2 2 2 3 3 3 3 3 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 16 16 16 17 17 17 17 17 17 26 16 17 17 4 6 18 6 18 18 5 8 8 7 10 10 7 11 11 6 12 12 9 19 19 8 13 13 13 20 20 14 21 21 15 22 22 10 23 23 15 24 24 14 25 25 27 28 29 28 29 29 30 31 32 31 32 32 99.2856 116.8582 116.7773 111.5828 110.2145 110.466 107.5425 103.455 112.5129 112.658 109.7673 128.6245 121.6079 108.5521 119.7231 131.7235 109.8948 129.2959 120.8087 108.3304 131.2329 120.4363 118.6925 120.4453 120.8617 119.6012 120.6756 119.4334 119.3255 120.6856 119.9888 118.3885 121.2562 120.3542 118.4268 121.0862 120.4868 121.2148 120.3135 118.4656 120.8987 119.1714 119.9299 121.0406 119.1553 119.804 113.7203 109.4709 109.5344 108.5263 108.5826 106.7682 113.6576 109.6583 109.4787 108.3933 108.5984 106.8219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 16 16 17 17 9 9 9 17 17 17 9 9 9 16 16 16 1 1 6 6 18 18 1 1 4 4 18 18 3 3 8 8 3 3 5 5 4 4 10 10 4 4 7 7 3 3 11 11 3 3 7 7 5 5 6 6 4 4 19 19 2 2 8 8 5 5 20 20 6 6 21 21 7 7 22 22 11 11 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 3 3 3 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 6 18 8 13 8 13 27 28 29 27 28 29 30 31 32 30 31 32 5 8 5 8 5 8 7 11 7 11 7 11 7 10 7 10 9 19 9 19 6 12 6 12 13 20 13 20 5 12 5 12 14 21 14 21 15 22 15 22 2 13 2 13 10 23 10 23 9 23 9 23 15 24 15 24 14 25 14 25 12 25 12 25 -60.2679 53.4404 176.7536 162.9582 -23.2593 27.1175 -159.1001 -64.8318 173.6037 56.8519 73.1903 -48.3741 -165.1259 65.5115 -55.9758 -172.8683 -72.5475 165.9653 49.0728 117.9168 -62.2714 -0.1962 179.6155 -122.0626 57.7492 -117.7385 62.5711 0.1994 -179.491 121.9685 -57.7219 0.125 179.7637 -179.7023 -0.0636 -179.6976 0.044 0.0944 179.836 0.0048 179.7755 -179.5748 0.1959 0.2966 -179.804 179.8376 -0.263 -0.1333 -179.9332 179.5878 -0.2122 179.8888 -0.4966 0.2278 179.8424 -179.6787 0.1786 0.0688 179.9261 173.5024 -0.3578 -6.238 179.9017 -173.1883 5.8989 0.6045 179.6917 -0.5722 -179.6758 179.5276 0.4241 -0.1096 179.8987 -179.7278 0.2804 0.0492 179.9766 -179.809 0.1184 -0.0301 -179.9569 179.9616 0.0348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9316 NPrTT= 46761 LenC2= 8363 LenP2D= 27419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.92D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00238 0.00305 0.00714 0.00939 0.01347 0.01389 0.01537 0.01567 0.01699 0.01763 0.01873 0.01975 0.02040 0.02054 0.02082 0.02087 0.02138 0.02162 0.02179 0.02188 0.02206 0.02279 0.05658 0.06551 0.06961 0.06974 0.07071 0.07195 0.07216 0.14291 0.15556 0.15712 0.15978 0.15998 0.16000 0.16000 0.16000 0.16002 0.16021 0.16047 0.16132 0.16208 0.16308 0.16444 0.21167 0.22016 0.22501 0.22610 0.22888 0.23896 0.24522 0.24705 0.24913 0.24990 0.25596 0.27468 0.30269 0.30650 0.32211 0.32818 0.33123 0.33391 0.33435 0.33489 0.33519 0.33598 0.34407 0.34925 0.34946 0.34967 0.35004 0.35050 0.35225 0.35280 0.35835 0.36269 0.38829 0.39656 0.41523 0.41740 0.43771 0.44147 0.45540 0.46186 0.46887 0.47101 0.48313 0.50128 0.52457 RFO step: Lambda=-3.30458361D-08. 1 2 3 0.00099708 0.00000100 0.00000000 0.00000286 0.00000273 0.00000273 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 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 3.62710 2.61748 2.64582 2.77268 2.77364 2.88130 2.87946 2.08949 2.69654 2.64249 2.78525 2.66679 2.70260 2.65219 2.66983 2.71236 2.06609 2.71419 2.66237 2.07149 2.68134 2.07054 2.67527 2.07103 2.06617 2.67828 2.07052 2.07148 2.09674 2.08126 2.09667 2.09624 2.09661 2.08142 1.66649 2.09690 2.09495 2.09134 1.99434 1.99327 1.76557 1.80378 1.95698 1.95678 1.91194 2.24195 2.12917 1.90034 2.07627 2.30657 1.91309 2.25696 2.11301 1.89519 2.29386 2.09413 2.08499 2.08483 2.11314 2.10881 2.10984 2.06453 2.09228 2.10915 2.08175 2.07402 2.10262 2.10641 2.07518 2.11023 2.09777 2.11912 2.09211 2.07195 2.10038 2.09289 2.08991 2.10965 2.08798 2.08555 1.95302 1.90972 1.95256 1.88161 1.88239 1.88182 1.95216 1.95258 1.91022 1.88111 1.88288 1.88226 -1.05087 1.02097 3.12625 -3.13794 0.00605 0.00259 -3.13660 -1.05917 3.13973 1.05548 2.08349 -0.00080 -2.08505 1.05263 -1.05977 3.13828 -2.09003 2.08076 -0.00438 2.20311 -0.95573 0.02674 -3.13209 -2.08409 1.04026 -2.20300 0.95537 -0.02594 3.13243 2.08503 -1.03978 -0.01830 3.12100 3.13922 -0.00467 -3.11876 0.04576 0.00366 -3.11500 0.00132 3.14123 -3.13756 0.00234 0.00146 -3.13848 3.14012 0.00018 0.01620 -3.12393 -3.14055 0.00251 3.12027 -0.03912 -0.00287 3.12093 -3.14006 0.00041 -0.00031 3.14016 -3.13880 0.00046 -0.02051 3.11874 3.13565 -0.00195 -0.00361 -3.14120 0.00264 3.14028 -3.14058 -0.00295 0.00110 3.13860 -3.12266 0.01484 -0.00144 -3.14010 3.14127 0.00262 0.00106 3.13972 -3.13644 0.00222 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00005 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00010 -0.00010 0.00003 -0.00001 0.00003 -0.00010 -0.00011 0.00005 0.00011 0.00001 -0.00002 0.00000 0.00010 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00004 -0.00004 0.00012 -0.00001 0.00004 0.00007 -0.00012 -0.00001 0.00010 0.00004 -0.00013 0.00007 -0.00005 -0.00004 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00005 -0.00002 0.00006 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00009 0.00007 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00012 0.00012 -0.00001 -0.00004 0.00005 0.00003 -0.00009 0.00006 0.00001 0.00008 -0.00009 0.00001 0.00006 -0.00007 0.00006 -0.00005 -0.00011 0.00015 0.00002 -0.00006 0.00000 -0.00009 0.00000 0.00000 0.00002 0.00008 -0.00022 -0.00002 -0.00013 0.00053 0.00066 0.00027 0.00041 -0.00158 -0.00177 -0.00160 -0.00133 -0.00152 -0.00134 -0.00005 0.00002 -0.00002 -0.00030 -0.00023 -0.00027 0.00039 0.00032 0.00023 0.00016 0.00025 0.00018 -0.00042 -0.00042 -0.00022 -0.00023 -0.00025 -0.00025 -0.00016 0.00012 -0.00009 0.00018 0.00020 0.00032 0.00012 0.00024 0.00001 0.00005 -0.00031 -0.00028 -0.00021 -0.00028 0.00014 0.00007 0.00014 0.00011 0.00014 0.00011 -0.00004 0.00000 -0.00005 0.00000 -0.00013 -0.00011 -0.00009 -0.00008 -0.00026 -0.00039 -0.00038 -0.00051 0.00023 0.00063 0.00036 0.00076 -0.00006 -0.00046 0.00000 -0.00039 -0.00003 -0.00003 -0.00008 -0.00008 0.00002 0.00002 0.00000 0.00000 0.00005 0.00004 0.00005 0.00004 -0.00011 0.00008 0.00004 0.00003 0.00005 0.00006 0.00006 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00006 0.00001 -0.00005 -0.00012 0.00007 0.00006 -0.00005 0.00000 0.00008 -0.00004 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00010 0.00004 -0.00005 -0.00005 -0.00001 -0.00004 -0.00008 0.00014 -0.00001 0.00001 -0.00007 0.00001 -0.00050 -0.00060 -0.00052 0.00062 0.00079 0.00065 0.00081 -0.00124 -0.00127 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-0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00006 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00006 0.00005 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00010 0.00008 0.00000 -0.00003 0.00003 0.00001 -0.00008 0.00007 0.00001 0.00005 -0.00006 -0.00001 0.00005 -0.00004 0.00015 -0.00001 -0.00016 0.00010 0.00001 -0.00010 -0.00008 0.00005 0.00000 0.00000 -0.00005 0.00008 -0.00073 -0.00062 -0.00065 0.00115 0.00145 0.00092 0.00122 -0.00282 -0.00304 -0.00281 -0.00259 -0.00281 -0.00258 -0.00086 -0.00084 -0.00098 -0.00108 -0.00107 -0.00120 0.00030 0.00021 0.00020 0.00011 0.00022 0.00013 -0.00037 -0.00026 -0.00027 -0.00016 -0.00032 -0.00021 -0.00007 0.00021 0.00001 0.00029 0.00015 0.00029 0.00006 0.00020 -0.00011 -0.00002 -0.00044 -0.00034 -0.00025 -0.00041 0.00010 -0.00006 0.00024 0.00016 0.00014 0.00006 -0.00019 -0.00001 -0.00007 0.00011 -0.00015 -0.00016 -0.00005 -0.00006 -0.00014 -0.00043 -0.00028 -0.00058 0.00019 0.00072 0.00048 0.00101 -0.00013 -0.00067 0.00003 -0.00050 0.00006 0.00002 -0.00012 -0.00015 0.00004 0.00000 0.00005 0.00001 -0.00004 -0.00001 -0.00001 0.00003 3.62709 2.61745 2.64589 2.77270 2.77372 2.88126 2.87942 2.08952 2.69662 2.64248 2.78522 2.66679 2.70268 2.65221 2.66984 2.71239 2.06610 2.71417 2.66237 2.07150 2.68133 2.07056 2.67528 2.07104 2.06619 2.67829 2.07053 2.07149 2.09677 2.08125 2.09664 2.09620 2.09667 2.08142 1.66649 2.09687 2.09491 2.09140 1.99439 1.99331 1.76552 1.80381 1.95693 1.95677 1.91193 2.24197 2.12915 1.90033 2.07626 2.30659 1.91308 2.25703 2.11296 1.89519 2.29385 2.09415 2.08499 2.08477 2.11318 2.10886 2.10979 2.06454 2.09229 2.10914 2.08175 2.07405 2.10252 2.10648 2.07518 2.11020 2.09780 2.11913 2.09203 2.07202 2.10039 2.09294 2.08985 2.10964 2.08803 2.08551 1.95317 1.90971 1.95240 1.88172 1.88240 1.88172 1.95208 1.95263 1.91021 1.88111 1.88283 1.88234 -1.05160 1.02035 3.12560 -3.13679 0.00750 0.00351 -3.13538 -1.06199 3.13669 1.05267 2.08089 -0.00361 -2.08764 1.05177 -1.06061 3.13730 -2.09111 2.07969 -0.00558 2.20340 -0.95552 0.02694 -3.13198 -2.08387 1.04039 -2.20337 0.95511 -0.02621 3.13227 2.08472 -1.03999 -0.01836 3.12121 3.13923 -0.00438 -3.11861 0.04605 0.00372 -3.11480 0.00121 3.14121 -3.13800 0.00200 0.00120 -3.13890 3.14022 0.00012 0.01644 -3.12377 -3.14040 0.00257 3.12008 -0.03913 -0.00294 3.12103 -3.14020 0.00025 -0.00035 3.14010 -3.13894 0.00003 -0.02080 3.11817 3.13583 -0.00122 -0.00313 -3.14019 0.00250 3.13961 -3.14056 -0.00345 0.00116 3.13862 -3.12277 0.01468 -0.00141 -3.14010 3.14132 0.00263 0.00102 3.13971 -3.13645 0.00225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.007813 0.000997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.183093e-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 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 17 3 26 9 16 17 4 6 18 5 8 7 10 7 11 12 9 19 13 13 20 14 21 15 22 23 15 24 25 27 28 29 30 31 32 1.9194 1.3851 1.4001 1.4672 1.4677 1.5247 1.5237 1.1057 1.4269 1.3983 1.4739 1.4112 1.4302 1.4035 1.4128 1.4353 1.0933 1.4363 1.4089 1.0962 1.4189 1.0957 1.4157 1.0959 1.0934 1.4173 1.0957 1.0962 1.1095 1.1014 1.1095 1.1093 1.1095 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 3 9 9 16 1 1 1 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 4 4 9 2 2 8 5 5 13 6 6 14 7 7 15 9 9 10 11 11 15 12 12 14 2 2 2 27 27 28 2 2 2 30 30 31 1 2 2 2 3 3 3 3 3 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 16 16 16 17 17 17 17 17 17 26 16 17 17 4 6 18 6 18 18 5 8 8 7 10 10 7 11 11 6 12 12 9 19 19 8 13 13 13 20 20 14 21 21 15 22 22 10 23 23 15 24 24 14 25 25 27 28 29 28 29 29 30 31 32 31 32 32 95.4829 120.1434 120.0316 119.825 114.2674 114.206 101.1598 103.3489 112.127 112.1151 109.5464 128.454 121.9922 108.8815 118.9618 132.1566 109.6121 129.3145 121.0665 108.5865 131.4286 119.9847 119.4609 119.4519 121.0738 120.8257 120.8851 118.2891 119.8789 120.8455 119.2755 118.8326 120.4711 120.6884 118.899 120.9074 120.1935 121.4165 119.8691 118.7141 120.343 119.9136 119.743 120.874 119.6326 119.4932 111.8997 109.4191 111.8732 107.8085 107.8531 107.8204 111.8508 111.8744 109.4475 107.7795 107.8809 107.8454 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 16 16 17 17 9 9 9 17 17 17 9 9 9 16 16 16 1 1 6 6 18 18 1 1 4 4 18 18 3 3 8 8 3 3 5 5 4 4 10 10 4 4 7 7 3 3 11 11 3 3 7 7 5 5 6 6 4 4 19 19 2 2 8 8 5 5 20 20 6 6 21 21 7 7 22 22 11 11 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 3 3 3 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 6 18 8 13 8 13 27 28 29 27 28 29 30 31 32 30 31 32 5 8 5 8 5 8 7 11 7 11 7 11 7 10 7 10 9 19 9 19 6 12 6 12 13 20 13 20 5 12 5 12 14 21 14 21 15 22 15 22 2 13 2 13 10 23 10 23 9 23 9 23 15 24 15 24 14 25 14 25 12 25 12 -60.2103 58.4973 179.1211 -179.7906 0.3467 0.1486 -179.7142 -60.6858 179.8935 60.4746 119.375 -0.0457 -119.4646 60.311 -60.7204 179.81 -119.7497 119.2189 -0.2507 126.2287 -54.7594 1.5323 -179.4558 -119.4095 59.6023 -126.2226 54.7388 -1.4863 179.475 119.4635 -59.5751 -1.0485 178.8201 179.8639 -0.2675 -178.6921 2.6218 0.21 -178.4762 0.0757 179.9791 -179.7691 0.1343 0.0834 -179.8217 179.9156 0.0105 0.9283 -178.9881 -179.9401 0.1436 178.778 -2.2413 -0.1647 178.816 -179.9119 0.0234 -0.0176 179.9177 -179.8397 0.0265 -1.1754 178.6908 179.6593 -0.1116 -0.2068 -179.9777 0.1512 179.9247 -179.9422 -0.1687 0.0633 179.8284 -178.9152 0.85 -0.0827 -179.9143 179.9815 0.15 0.0608 179.8925 -179.7048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.23219999999986 AuxInfo=1/0/N:16,17,15,14,12,11,13,10,8,9,7,5,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32SNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s4;s2s8;s5;s6;s7;s9s10;s11;s12s14;s2;s2;s3;s8;s10;s11;s12;s13;s14;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.673715 0.000000 1.816477 5.061632 0.000000 2.735975 3.708023 1.512418 0.000000 3.707333 4.230356 2.406749 1.429288 0.000000 2.736792 6.067323 1.508189 2.371400 2.349893 0.000000 3.710015 5.670907 2.407521 2.350774 1.466203 1.432261 0.000000 3.370227 2.462044 2.605416 1.378008 2.450773 3.726418 3.664143 0.000000 4.657872 1.423242 3.866928 2.411812 2.811657 4.723902 4.255377 1.425422 0.000000 4.886694 3.748163 3.716869 2.435763 1.387119 3.714831 2.604032 2.839424 2.450918 0.000000 3.388077 7.438405 2.613257 3.734008 3.663744 1.382953 2.448040 5.064030 6.105077 4.981229 0.000000 4.893704 6.795793 3.720569 3.712921 2.598521 2.446634 1.386571 4.978793 5.384010 3.303310 2.842996 0.000000 5.267225 2.464635 4.277856 2.781509 2.405431 4.699560 3.827851 2.451162 1.413063 1.399944 6.050724 4.680743 0.000000 4.655231 8.326465 3.852122 4.705521 4.230448 2.397858 2.786326 6.081235 6.934889 5.364915 1.408756 2.438593 6.613772 0.000000 5.269903 8.051266 4.273949 4.695938 3.823037 2.782117 2.400295 6.045221 6.634188 4.685613 2.438037 1.407432 6.043003 1.393830 0.000000 6.900444 1.488739 6.327415 4.886729 5.098573 7.176721 6.563032 3.779850 2.481225 4.261811 8.559315 7.524607 2.865159 9.314024 8.863825 0.000000 5.550429 1.489093 5.326898 4.235114 5.110767 6.568461 6.458890 2.863626 2.480452 4.920207 7.880335 7.704850 3.766626 8.932572 8.855768 2.462656 0.000000 2.400364 5.337615 1.114394 2.195441 3.194939 2.193497 3.196564 2.978584 4.300432 4.432795 2.990381 4.439450 4.869192 4.292833 4.867856 6.712448 5.496457 0.000000 3.283870 2.706102 2.883615 2.145088 3.437694 4.256885 4.493408 1.087816 2.192255 3.927202 5.489696 5.857670 3.443210 6.654692 6.805381 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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1.17425 0.81395 0.69872 0.89138 0.89753 0.86465 0.89653 0.18942 0.10141 0.30488 1.17436 0.81363 0.75224 0.38375 0.92799 0.88921 0.78183 -0.10313 -0.11736 0.15901 1.17427 0.81373 0.75004 0.43680 0.91097 0.91227 0.81677 -0.04720 -0.13182 0.18329 1.17435 0.81370 0.75304 0.36287 0.92260 0.88938 0.79114 -0.09591 -0.09020 0.15799 1.17433 0.81369 0.75542 0.43320 0.92080 0.91317 0.78675 -0.05706 -0.09506 0.18092 1.17424 0.81391 0.74092 0.57858 0.92657 0.92565 0.81209 0.14864 0.18629 0.25928 1.17441 0.81401 0.76740 0.31492 0.83455 0.93533 0.80038 -0.09766 -0.20279 0.15668 1.17432 0.81396 0.74776 0.55112 0.92731 0.93296 0.77843 0.11116 0.16290 0.23782 1.17433 0.81399 0.75022 0.55341 0.92845 0.93446 0.77596 0.04404 0.19930 0.23742 1.17431 0.81401 0.74869 0.53717 0.92332 0.93196 0.78807 0.06563 0.19127 0.24126 1.17428 0.81406 0.74546 0.53225 0.93046 0.90335 0.81525 0.10261 0.10997 0.26243 1.17437 0.81414 0.75454 0.50827 0.93899 0.90584 0.77864 0.15160 -0.01249 0.22813 1.17439 0.81410 0.75532 0.51405 0.92764 0.91868 0.77210 0.06219 0.07075 0.23093 1.17427 0.81434 0.73393 0.70372 0.88019 0.88532 0.91834 0.17709 0.15706 0.20269 1.17427 0.81434 0.73398 0.70327 0.93184 0.80157 0.95006 0.20531 0.10378 0.22213 0.50116 0.18249 0.51836 0.23439 0.51995 0.23881 0.51863 0.22254 0.52078 0.23471 0.52024 0.25428 0.51953 0.25203 0.51959 0.25292 0.50719 0.37701 0.51321 0.26210 0.51316 0.26089 0.51425 0.25275 0.51305 0.26025 0.51461 0.25143 0.51331 0.26095 2.5892 0.9951 -0.6039 2.8388 -87.2607 -105.8145 -109.6075 -1.9189 -2.1215 -5.2895 13.6335 -4.9203 -8.7133 -1.9189 -2.1215 -5.2895 45.2195 104.5855 -2.3630 4.0252 22.0097 -7.9324 -4.8590 6.2978 0.9049 1.6364 -4543.1550 -1617.7502 -244.3281 -82.2504 -76.6541 -92.6599 -13.1134 -68.3084 37.2106 -1064.3067 -986.4829 -282.9732 -41.4199 -12.3987 -17.5319 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 0 226.23219999999986 AuxInfo=1/0/N:16,17,15,14,12,11,13,10,8,9,7,5,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32SNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s4;s2s8;s5;s6;s7;s9s10;s11;s12s14;s2;s2;s3;s8;s10;s11;s12;s13;s14;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.763146 0.000000 1.919377 5.094828 0.000000 2.900747 3.731509 1.524716 0.000000 3.929479 4.260606 2.411800 1.426948 0.000000 2.898988 6.112548 1.523746 2.391518 2.358268 0.000000 3.931313 5.709989 2.414550 2.360032 1.473890 1.430156 0.000000 3.490314 2.465763 2.632859 1.398344 2.471002 3.766333 3.695129 0.000000 4.827990 1.400105 3.910075 2.447403 2.860555 4.782831 4.311988 1.435320 0.000000 5.135431 3.758600 3.742072 2.444966 1.411203 3.747611 2.637387 2.851559 2.481405 0.000000 3.505501 7.504454 2.646021 3.774473 3.693525 1.403479 2.467115 5.123728 6.184266 5.035438 0.000000 5.145879 6.858623 3.752378 3.747711 2.631369 2.461911 1.412815 5.034667 5.464726 3.355899 2.860561 0.000000 5.495065 2.467334 4.313779 2.804149 2.440758 4.744601 3.870355 2.465171 1.436288 1.408863 6.116651 4.742836 0.000000 4.823556 8.407664 3.897013 4.759146 4.278076 2.429766 2.825815 6.154911 7.031470 5.436907 1.418904 2.464163 6.695922 0.000000 5.500678 8.124961 4.319205 4.743779 3.864611 2.811721 2.435858 6.113538 6.724865 4.746957 2.460447 1.415691 6.114489 1.417287 0.000000 7.134598 1.467237 6.385129 4.932264 5.148908 7.243200 6.621960 3.808877 2.485209 4.283046 8.646677 7.602946 2.874412 9.415107 8.953086 0.000000 5.682498 1.467746 5.358586 4.268718 5.161298 6.621824 6.515184 2.870433 2.484257 4.965569 7.951026 7.790879 3.809814 9.023524 8.949238 2.539526 0.000000 2.393350 5.388741 1.105711 2.194852 3.171713 2.193847 3.174654 3.002301 4.328181 4.426337 3.017670 4.438852 4.878853 4.321319 4.886989 6.726868 5.478101 0.000000 3.288321 2.730150 2.894671 2.157356 3.452685 4.283022 4.513979 1.093329 2.208042 3.944422 5.533395 5.904846 3.468244 6.712737 6.863002 4.191659 2.530982 3.024335 0.000000 6.021714 4.632701 4.597700 3.448546 2.186188 4.293922 2.966328 3.947644 3.466422 1.096183 5.431983 3.207068 2.167242 5.556612 4.616818 4.900737 5.933692 5.299215 5.040565 0.000000 3.334466 8.010085 2.934195 4.317033 4.531365 2.174831 3.461232 5.559089 6.764323 5.921827 1.095683 3.956130 6.887189 2.191054 3.456379 9.249276 8.274699 3.065721 5.769834 6.417675 0.000000 6.025838 6.924720 4.601941 4.285970 2.955597 3.462232 2.188097 5.424828 5.575904 3.202916 3.956473 1.095940 4.604480 3.455441 2.183083 7.468807 8.013310 5.305866 6.397973 2.702893 5.052036 0.000000 6.554546 2.711379 5.404880 3.897476 3.423187 5.768674 4.780659 3.460375 2.196033 2.158820 7.116597 5.473760 1.093372 7.592919 6.880679 2.513568 4.173516 5.955821 4.383585 2.470209 7.929136 5.144721 0.000000 5.539044 9.476670 4.814228 5.797851 5.372181 3.424881 3.921421 7.185864 8.107954 6.527328 2.182747 3.451817 7.791589 1.095673 2.179451 10.504296 10.046293 5.137472 7.682511 6.609662 2.524562 4.353115 8.684696 0.000000 6.560509 9.033390 5.414244 5.777492 4.789313 3.907839 3.430269 7.125370 7.637446 5.498150 3.448993 2.177242 6.898966 2.177167 1.096181 9.767888 9.930676 5.966425 7.915395 5.180341 4.357000 2.508864 7.567482 2.500536 0.000000 1.385108 5.764177 2.471958 3.017034 3.691609 2.998918 3.684171 3.675742 4.769301 4.763319 3.656318 4.754960 5.208570 4.727321 5.185535 6.997711 5.904204 3.346995 3.745669 5.535685 3.749479 5.526152 6.198043 5.486510 6.176055 0.000000 7.310684 2.144362 6.641645 5.160258 5.192111 7.368209 6.633129 4.182488 2.825449 4.198101 8.758300 7.508840 2.865881 9.434456 8.880273 1.109547 3.284041 7.143954 4.684101 4.676559 9.420707 7.284681 2.310821 10.524420 9.638591 6.961307 0.000000 7.801560 2.107200 7.200452 5.811247 6.166946 8.171327 7.640050 4.572939 3.390269 5.368178 9.571079 8.667147 3.959897 10.406184 10.001339 1.101354 2.574113 7.469019 4.739707 6.002075 10.109460 8.561541 3.601602 11.488626 10.838007 7.729271 1.786488 0.000000 7.636101 2.144006 6.631224 5.157895 5.193312 7.366775 6.634525 4.179128 2.823608 4.201137 8.757143 7.512062 2.867370 9.434881 8.882508 1.109509 3.284274 6.904067 4.687718 4.681170 9.421724 7.289765 2.315917 10.525339 9.642104 7.554253 1.793580 1.786593 0.000000 5.080948 2.144004 5.117332 4.187444 5.205272 6.438137 6.469175 2.859056 2.820702 5.189996 7.714155 7.783882 4.177621 8.843550 8.869072 3.285553 1.109284 5.327800 2.317525 6.197423 7.959197 8.092043 4.665910 9.833735 9.876671 5.244908 3.764130 3.351411 4.168502 0.000000 5.548088 2.144445 5.113628 4.193471 5.214103 6.445825 6.478903 2.862899 2.823909 5.198078 7.722366 7.794815 4.182627 8.853130 8.879704 3.282736 1.109479 5.011971 2.334995 6.205848 7.970227 8.103561 4.670282 9.843991 9.888217 6.017697 4.167153 3.346031 3.760716 1.792505 0.000000 6.725099 2.108067 6.459806 5.352418 6.175976 7.716333 7.562895 3.956287 3.390130 5.841343 9.050773 8.806458 4.575352 10.110996 9.998736 2.574884 1.101442 6.557713 3.618567 6.739858 9.373739 8.965669 4.721724 11.139660 10.961794 6.919126 3.347509 2.132282 3.350644 1.787169 1.786924 0.000000 0.8246040 0.2559387 0.2005926 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9316 NPrTT= 46761 LenC2= 8340 LenP2D= 27225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.89D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1032.20363900381 -1032.29117754070 -0.087538536886 -1032.42178082044 -0.130603279746 -1032.41956500428 0.002215816161 -1032.44423221553 -0.024667211249 -1032.44666904345 -0.002436827917 -1032.44679713309 -0.000128089638 -1032.44682651963 -0.000029386541 -1032.44682783245 -0.000001312826 -1032.44686962651 -0.000041794059 -1032.44686966772 -0.000000041209 -1032.44686978938 -0.000000121663 -1032.44686996114 -0.000000171761 -1032.44686997336 -0.000000012217 -1032.44686997366 -0.000000000299 -1032.44686997368 -0.000000000019 -1032.44686997367 0.000000000013 -1032.44686997 17 1.028723545947e+03 -4.888970167581e+03 1.593118724155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01865750e+00 3.91494640e-01 -2.37603823e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 7 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 1 0.002797499 -0.050062470 -0.002745527 0.009692382 -0.005642005 -0.019245058 0.000708419 0.016876834 0.011962526 -0.009858368 0.012387909 0.002781011 -0.009537675 -0.013115729 0.004371074 0.006891797 0.013441818 0.003753144 0.010855178 -0.013699332 0.004537853 0.007902204 -0.000720913 0.000475720 0.013751268 -0.005836938 0.012039781 0.002971913 0.008913708 -0.003813152 -0.006951628 -0.005119635 0.002101430 -0.006870789 0.008671871 -0.003133906 0.001195911 0.008205165 -0.002945843 -0.010257830 -0.009245753 0.002491542 -0.001817543 0.013531752 -0.003900799 -0.002385964 0.003878767 0.014466516 -0.002253104 0.003346698 0.014292144 0.000122440 -0.001943525 -0.007989138 -0.001119798 -0.002741855 -0.000060260 -0.000659533 0.004647951 -0.001486841 -0.000873423 -0.004791335 0.000862695 0.001198341 0.006117156 -0.001785120 0.001560870 0.002363949 -0.001107265 -0.005178233 -0.000502674 0.000022170 -0.003865660 0.002873288 -0.000975792 -0.001013217 0.011797499 -0.010226246 -0.001681338 -0.001274649 -0.006659322 -0.000061016 -0.001719349 0.000629412 0.002291156 -0.001237821 -0.000789876 -0.001526413 -0.001207239 -0.006466630 0.003306827 0.000215169 -0.001365768 0.000665327 0.001591687 -0.000090476 0.050062470 0.008428802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1032.46181474078 -1032.46182422136 -0.000009480581 -1032.46182424436 -0.000000022997 -1032.46182427616 -0.000000031803 -1032.46182428800 -0.000000011842 -1032.46182428876 -0.000000000757 -1032.46182428879 -0.000000000031 -1032.46182428885 -0.000000000060 -1032.46182428884 0.000000000007 -1032.46182429 9 1.028034528478e+03 -4.852169233187e+03 1.575180117128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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|32 H 1S|2S 0.74104 1.22737 0.97730 1.00924 1.07317 0.87568 1.81240 1.79406 1.78936 0.20960 0.21228 0.21217 0.86891 0.63587 0.58736 1.04347 0.57388 0.39007 1.15906 0.83124 0.80558 0.70543 0.93912 0.94698 1.21226 0.08108 0.06502 0.41651 1.17437 0.81395 0.69979 0.90268 0.88704 0.82587 0.89006 0.22114 0.09887 0.29184 1.17438 0.81367 0.75095 0.41885 0.92026 0.88840 0.77841 -0.12632 -0.14096 0.15963 1.17429 0.81377 0.74798 0.45519 0.90364 0.90949 0.81517 -0.05583 -0.14103 0.19675 1.17437 0.81375 0.75167 0.40051 0.91444 0.88676 0.78897 -0.10062 -0.11932 0.16855 1.17436 0.81372 0.75424 0.45448 0.91411 0.91177 0.77862 -0.06276 -0.10650 0.18975 1.17426 0.81394 0.73876 0.59897 0.91544 0.91986 0.81405 0.11050 0.20147 0.27935 1.17442 0.81407 0.76530 0.31693 0.83194 0.93146 0.80084 -0.08265 -0.15623 0.17537 1.17436 0.81399 0.74733 0.56354 0.91859 0.92746 0.77129 0.10163 0.15937 0.24008 1.17437 0.81402 0.75018 0.56643 0.91856 0.93257 0.76730 0.04702 0.19179 0.24241 1.17435 0.81405 0.74820 0.54851 0.91374 0.92497 0.78220 0.06087 0.18853 0.24750 1.17432 0.81410 0.74510 0.54112 0.92473 0.89619 0.81079 0.07119 0.11901 0.27621 1.17441 0.81417 0.75393 0.52279 0.93274 0.89815 0.77320 0.14590 -0.01032 0.23843 1.17443 0.81413 0.75545 0.52418 0.92225 0.91247 0.76403 0.05820 0.07052 0.23694 1.17426 0.81439 0.73339 0.70390 0.87280 0.86733 0.94546 0.17552 0.14710 0.21189 1.17426 0.81439 0.73344 0.70465 0.92911 0.81383 0.94287 0.21342 0.10956 0.21089 0.50558 0.19195 0.51589 0.21786 0.51670 0.24881 0.51493 0.23070 0.51652 0.24621 0.51821 0.24520 0.51603 0.25976 0.51633 0.26099 0.49211 0.39454 0.51094 0.25627 0.51344 0.26983 0.51093 0.25614 0.51082 0.25161 0.51102 0.25448 0.51352 0.26955 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 N 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 H -0.033235 -0.162270 -0.805597 0.362729 0.180574 0.320912 0.178201 -0.566609 0.428566 -0.417647 -0.404648 -0.402923 -0.372763 -0.243389 -0.232597 -0.646041 -0.646408 0.302466 0.266256 0.234487 0.254365 0.237274 0.236590 0.224212 0.222685 0.113352 0.232791 0.216726 0.232930 0.237577 0.234504 0.216931 0.00000 1.39464641e+00 4.66576919e-01 -7.11101901e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5448 1.1859 -0.0181 3.7380 -83.3170 -106.2272 -109.8365 -1.6867 0.6915 -4.1382 16.4765 -6.4336 -10.0429 -1.6867 0.6915 -4.1382 72.2578 112.6620 7.9938 5.6597 27.9542 5.4836 0.1943 9.6933 -1.0376 1.0673 -4515.8528 -1767.9905 -226.2230 -89.5483 -27.2818 -106.4017 2.8244 -37.8025 39.7036 -1103.9319 -998.6606 -300.8670 -37.4053 -7.5751 -11.6255 0 -1032.4618243 3.719E-9 1.117E-5 12.2499107,-4.7832404,-7.4666703,-1.2540033,0.5140923,-3.0766825 C01 [X(C15H15N1S1)] 1.3946464 0.4665769 -0.007111 @ 0.000001176 0.000016806 0.000009917 0.000049135 0.000008263 0.000001371 -0.000006727 -0.000021468 0.000010756 0.000011308 -0.000017147 -0.000009047 -0.000004997 0.000016131 -0.000001117 -0.000000374 -0.000033140 -0.000002349 0.000002038 0.000023781 -0.000000361 -0.000025253 -0.000015140 0.000010039 -0.000003296 0.000021332 0.000016671 -0.000006033 -0.000005048 -0.000000551 0.000001642 0.000009886 -0.000012495 0.000015493 -0.000001401 0.000002232 0.000014250 -0.000000058 0.000003017 -0.000001361 0.000007861 0.000006204 -0.000013421 -0.000000898 -0.000001539 -0.000030122 -0.000005650 -0.000016545 -0.000010342 -0.000014277 -0.000008937 0.000001554 0.000001395 0.000002902 -0.000000320 0.000000882 -0.000009395 -0.000002734 0.000001758 -0.000004208 0.000000496 -0.000002589 0.000009295 0.000002314 0.000004296 -0.000000578 0.000018293 -0.000006796 -0.000018563 -0.000002903 0.000002521 0.000001901 -0.000001857 0.000001904 -0.000000662 -0.000002853 0.000002188 0.000002991 0.000005980 -0.000000593 -0.000005306 -0.000000669 0.000006500 0.000009055 -0.000007874 0.000009483 0.000001071 -0.000000093 0.000001520 0.000004711 0.000000625 -0.000005987 0.000008886 -0.000003076 -0.000006316 -0.000009365 226.23219999999986 AuxInfo=1/0/N:16,17,15,14,12,11,13,10,8,9,7,5,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32SNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s4;s2s8;s5;s6;s7;s9s10;s11;s12s14;s2;s2;s3;s8;s10;s11;s12;s13;s14;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000271222 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H15NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.23219999999986 0 1 AuxInfo=1/0/N:16,17,15,14,12,11,13,10,8,9,7,5,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32SNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s4;s2s8;s5;s6;s7;s9s10;s11;s12s14;s2;s2;s3;s8;s10;s11;s12;s13;s14;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10280.inp" -scrdir="/scratch/" chk=000271222-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 000271222 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 14 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 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000069 0.000024 0.024413 0.005118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.385304e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1216.4927085156 208 480 208 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.23219999999986 AuxInfo=1/0/N:16,17,15,14,12,11,13,10,8,9,7,5,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32SNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s4;s2s8;s5;s6;s7;s9s10;s11;s12s14;s2;s2;s3;s8;s10;s11;s12;s13;s14;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.763146 0.000000 1.919378 5.094828 0.000000 2.900747 3.731509 1.524717 0.000000 3.929480 4.260606 2.411801 1.426949 0.000000 2.898989 6.112549 1.523747 2.391519 2.358268 0.000000 3.931313 5.709989 2.414549 2.360033 1.473891 1.430156 0.000000 3.490314 2.465763 2.632859 1.398344 2.471001 3.766333 3.695129 0.000000 4.827990 1.400106 3.910075 2.447402 2.860554 4.782831 4.311988 1.435319 0.000000 5.135432 3.758601 3.742072 2.444967 1.411203 3.747612 2.637387 2.851559 2.481405 0.000000 3.505502 7.504454 2.646021 3.774473 3.693526 1.403479 2.467115 5.123728 6.184266 5.035438 0.000000 5.145880 6.858623 3.752378 3.747711 2.631369 2.461911 1.412815 5.034666 5.464726 3.355898 2.860562 0.000000 5.495066 2.467334 4.313779 2.804149 2.440757 4.744602 3.870355 2.465170 1.436287 1.408863 6.116651 4.742836 0.000000 4.823556 8.407664 3.897012 4.759146 4.278076 2.429765 2.825815 6.154910 7.031469 5.436906 1.418904 2.464163 6.695922 0.000000 5.500678 8.124961 4.319205 4.743780 3.864611 2.811720 2.435858 6.113538 6.724865 4.746958 2.460446 1.415692 6.114489 1.417286 0.000000 7.134599 1.467238 6.385130 4.932265 5.148908 7.243200 6.621960 3.808877 2.485209 4.283046 8.646677 7.602946 2.874412 9.415107 8.953086 0.000000 5.682497 1.467746 5.358585 4.268718 5.161298 6.621824 6.515184 2.870432 2.484257 4.965569 7.951026 7.790879 3.809813 9.023523 8.949238 2.539526 0.000000 2.393350 5.388740 1.105711 2.194852 3.171714 2.193848 3.174654 3.002301 4.328181 4.426337 3.017671 4.438853 4.878853 4.321319 4.886990 6.726868 5.478100 0.000000 3.288321 2.730150 2.894671 2.157355 3.452685 4.283022 4.513979 1.093329 2.208042 3.944422 5.533395 5.904845 3.468244 6.712737 6.863002 4.191659 2.530981 3.024335 0.000000 6.021714 4.632702 4.597700 3.448547 2.186187 4.293922 2.966328 3.947644 3.466422 1.096183 5.431982 3.207067 2.167243 5.556611 4.616818 4.900738 5.933692 5.299215 5.040565 0.000000 3.334466 8.010086 2.934195 4.317033 4.531366 2.174832 3.461232 5.559090 6.764323 5.921827 1.095684 3.956131 6.887190 2.191055 3.456379 9.249277 8.274699 3.065722 5.769834 6.417675 0.000000 6.025839 6.924720 4.601941 4.285970 2.955597 3.462232 2.188097 5.424828 5.575903 3.202916 3.956473 1.095940 4.604480 3.455441 2.183083 7.468807 8.013310 5.305866 6.397972 2.702892 5.052037 0.000000 6.554546 2.711380 5.404881 3.897477 3.423187 5.768674 4.780660 3.460374 2.196034 2.158821 7.116598 5.473759 1.093373 7.592919 6.880680 2.513568 4.173516 5.955821 4.383585 2.470210 7.929137 5.144721 0.000000 5.539044 9.476670 4.814228 5.797852 5.372182 3.424880 3.921421 7.185864 8.107954 6.527328 2.182747 3.451817 7.791589 1.095674 2.179450 10.504296 10.046292 5.137472 7.682511 6.609662 2.524562 4.353116 8.684696 0.000000 6.560510 9.033390 5.414245 5.777492 4.789314 3.907839 3.430270 7.125371 7.637446 5.498150 3.448994 2.177243 6.898967 2.177167 1.096181 9.767888 9.930676 5.966426 7.915396 5.180341 4.357001 2.508865 7.567483 2.500536 0.000000 1.385108 5.764177 2.471959 3.017034 3.691610 2.998919 3.684170 3.675743 4.769302 4.763320 3.656318 4.754961 5.208570 4.727321 5.185534 6.997712 5.904204 3.346995 3.745669 5.535685 3.749480 5.526152 6.198044 5.486509 6.176055 0.000000 7.310684 2.144362 6.641645 5.160258 5.192111 7.368209 6.633129 4.182487 2.825450 4.198101 8.758300 7.508839 2.865881 9.434456 8.880273 1.109546 3.284041 7.143954 4.684101 4.676559 9.420708 7.284681 2.310821 10.524421 9.638591 6.961308 0.000000 7.801561 2.107200 7.200452 5.811247 6.166946 8.171328 7.640050 4.572939 3.390269 5.368178 9.571079 8.667147 3.959897 10.406184 10.001340 1.101355 2.574114 7.469019 4.739707 6.002076 10.109461 8.561541 3.601602 11.488626 10.838008 7.729272 1.786489 0.000000 7.636101 2.144007 6.631224 5.157894 5.193311 7.366775 6.634525 4.179128 2.823608 4.201136 8.757143 7.512061 2.867370 9.434880 8.882507 1.109509 3.284274 6.904067 4.687717 4.681170 9.421724 7.289764 2.315917 10.525339 9.642104 7.554253 1.793580 1.786594 0.000000 5.080948 2.144003 5.117332 4.187443 5.205272 6.438138 6.469175 2.859055 2.820702 5.189996 7.714155 7.783882 4.177621 8.843550 8.869072 3.285554 1.109283 5.327800 2.317525 6.197423 7.959197 8.092043 4.665910 9.833735 9.876672 5.244909 3.764130 3.351411 4.168502 0.000000 5.548088 2.144445 5.113629 4.193471 5.214103 6.445826 6.478903 2.862900 2.823909 5.198078 7.722367 7.794815 4.182627 8.853130 8.879704 3.282737 1.109479 5.011971 2.334996 6.205848 7.970227 8.103561 4.670282 9.843992 9.888217 6.017698 4.167153 3.346031 3.760716 1.792505 0.000000 6.725100 2.108067 6.459807 5.352419 6.175976 7.716334 7.562895 3.956288 3.390131 5.841343 9.050774 8.806458 4.575352 10.110996 9.998737 2.574884 1.101443 6.557713 3.618567 6.739858 9.373740 8.965670 4.721724 11.139660 10.961794 6.919127 3.347509 2.132281 3.350644 1.787169 1.786924 0.000000 C15H15NS 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 0 226.23219999999986 AuxInfo=1/0/N:16,17,15,14,12,11,13,10,8,9,7,5,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32SNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s4;s2s8;s5;s6;s7;s9s10;s11;s12s14;s2;s2;s3;s8;s10;s11;s12;s13;s14;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8246038 0.2559387 0.2005926 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= 9316 NPrTT= 46761 LenC2= 8340 LenP2D= 27225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.89D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1032.22763514851 -1032.30497981697 -0.077344668459 -1032.42931686308 -0.124337046107 -1032.42832346026 0.000993402817 -1032.45816501631 -0.029841556053 -1032.46167152398 -0.003506507672 -1032.46182493769 -0.000153413706 -1032.46187544267 -0.000050504976 -1032.46187705179 -0.000001609126 -1032.46183112554 0.000045926253 -1032.46183102157 0.000000103971 -1032.46183132975 -0.000000308178 -1032.46183149521 -0.000000165462 -1032.46183151130 -0.000000016096 -1032.46183151162 -0.000000000319 -1032.46183151169 -0.000000000063 -1032.46183151169 -0.000000000001 -1032.46183151 17 1.028034533210e+03 -4.852169185523e+03 1.575180112286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811810. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 9.33D+02 2.14D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 1.64D+02 2.75D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 1.02D+00 1.12D-01. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 4.70D-04 2.85D-03. 68 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 7.18D-08 2.01D-05. 12 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 1.18D-11 2.52D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 2.38D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 466 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.076 7.585 193.879 1.931 -9.437 98.860 588.689 16.883 404.618 5.670 -36.100 172.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2082.199S 2018-03-16T05:17:28.000+01:00 -88.07415 -14.02377 -9.94486 -9.94139 -9.93260 -9.93145 -9.90755 -9.90643 -9.90544 -9.90129 -9.90026 -9.89898 -9.89826 -9.89775 -9.89753 -9.89708 -9.89566 -7.67592 -5.69928 -5.69474 -5.68433 -0.86817 -0.80414 -0.75768 -0.72763 -0.69572 -0.67605 -0.66254 -0.65706 -0.65079 -0.59897 -0.59578 -0.55261 -0.52252 -0.51513 -0.50610 -0.46855 -0.45528 -0.44058 -0.41840 -0.41606 -0.40469 -0.39158 -0.38457 -0.38004 -0.37309 -0.36881 -0.36667 -0.36047 -0.35718 -0.34399 -0.32546 -0.32392 -0.31547 -0.31153 -0.29760 -0.28755 -0.27821 -0.26200 -0.22469 -0.21440 -0.21371 -0.19306 -0.15653 -0.05547 -0.04700 -0.02192 0.01032 0.01487 0.04041 0.06825 0.07647 0.09184 0.09244 0.10004 0.10712 0.12477 0.13121 0.13355 0.13757 0.13886 0.14196 0.14588 0.15220 0.16639 0.17471 0.17992 0.18374 0.19178 0.20592 0.21352 0.21570 0.22430 0.22973 0.23880 0.24329 0.25158 0.27210 0.27521 0.28375 0.29969 0.30368 0.31184 0.31911 0.32033 0.32620 0.33084 0.33373 0.33972 0.34181 0.34865 0.35438 0.36222 0.36846 0.37082 0.38181 0.39395 0.39703 0.40393 0.41146 0.41334 0.41413 0.42265 0.42898 0.43900 0.45048 0.45793 0.46073 0.47122 0.47738 0.47812 0.49254 0.51081 0.51784 0.52972 0.53947 0.54975 0.56085 0.57700 0.58854 0.60712 0.61362 0.62105 0.63372 0.65515 0.66456 0.68278 0.69523 0.70255 0.74515 0.76351 0.77947 0.79561 0.80616 0.82119 0.84686 0.86156 0.90731 0.91376 0.93135 0.94385 0.97214 0.98823 1.01080 1.02010 1.02125 1.02665 1.03425 1.05611 1.09093 1.09839 1.11100 1.13379 1.14532 1.15400 1.16894 1.19329 1.21150 1.23392 1.27040 1.29095 1.33246 1.37989 1.40440 1.45211 1.46897 1.56856 5.15689 5.16243 5.17552 7.36742 22.28672 22.46305 22.52411 22.54324 22.56847 22.58744 22.60781 22.63218 22.65625 22.68582 22.71819 22.74761 22.76821 22.80370 22.83127 31.55593 191.59363 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 N 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 H -0.033205 -0.162289 -0.805692 0.362816 0.180530 0.321022 0.178253 -0.566697 0.428521 -0.417646 -0.404640 -0.402893 -0.372784 -0.243413 -0.232584 -0.646089 -0.646278 0.302462 0.266256 0.234471 0.254348 0.237266 0.236603 0.224220 0.222686 0.113331 0.232806 0.216729 0.232950 0.237554 0.234480 0.216905 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 N C C C C C C C C C C C C C C C 0.080126 -0.162289 -0.503230 0.362816 0.180530 0.321022 0.178253 -0.300441 0.428521 -0.183175 -0.150292 -0.165627 -0.136182 -0.019194 -0.009898 0.036396 0.042662 0.00000 1.41179912e+00 -4.11584157e-01 1.04525582e-02 3.17076000e+02 7.58495985e+00 1.93878588e+02 1.93062291e+00 -9.43732167e+00 9.88595285e+01 -4.5971 -3.1611 -0.0024 -0.0023 -0.0020 4.5026 45.8390 60.7820 84.9197 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 45.8359 60.7616 84.9144 106.7068 108.2392 134.5459 143.2424 171.7632 211.4965 230.0718 242.5634 263.4457 296.1632 321.7097 349.3439 430.8796 434.3652 447.8242 474.7382 493.2563 541.0660 554.1579 578.5278 592.3646 645.0597 662.8496 697.5454 735.1783 748.2269 757.0917 775.0582 812.5390 839.0188 856.3197 867.2385 880.7531 910.0721 941.5969 948.0337 960.7668 981.6432 998.5058 1024.9218 1057.2077 1093.8635 1109.9173 1110.8280 1124.1299 1144.9981 1159.7893 1169.0030 1191.1055 1199.0384 1202.7858 1241.6074 1260.7972 1290.9538 1308.6883 1358.8448 1373.6306 1392.3162 1431.2283 1444.2357 1453.5210 1458.9892 1464.5708 1474.0185 1475.4549 1494.2585 1499.8351 1515.7096 1580.0960 1590.7601 1616.9123 1636.5884 2439.8985 2936.5468 2944.9031 3001.0666 3004.4589 3024.7227 3093.8990 3104.2518 3120.9834 3127.3594 3131.4166 3142.9135 3160.0035 3160.8346 3169.8536 4.3041 2.9670 3.8719 4.7160 2.2262 2.9175 2.9691 1.9186 1.2777 1.4761 2.1814 2.9023 4.8333 4.4268 3.9980 3.5786 3.2479 3.1475 4.0231 4.7334 4.3959 4.5437 4.1863 3.7617 3.3135 4.6869 5.5484 2.4121 2.4967 2.6958 2.1236 1.6081 3.1303 1.7175 1.7230 2.5136 1.9101 1.3718 1.4562 2.7682 1.3229 4.6664 2.0730 1.4961 2.1026 1.2449 1.3127 2.1259 1.4366 1.3142 1.1411 2.2029 1.8211 1.2005 1.7189 2.9225 1.6057 2.0341 3.1032 7.5159 3.6554 1.1979 2.0915 1.7077 2.6934 1.0407 2.5736 1.0474 1.2978 1.5026 1.5525 7.0943 6.5704 7.2593 7.0915 1.0382 1.0369 1.0395 1.0996 1.1025 1.0844 1.0960 1.0939 1.0852 1.0893 1.0892 1.0949 1.0908 1.0998 1.0929 0.0053 0.0065 0.0164 0.0316 0.0154 0.0311 0.0359 0.0334 0.0337 0.0460 0.0756 0.1187 0.2498 0.2699 0.2875 0.3914 0.3610 0.3719 0.5342 0.6785 0.7582 0.8221 0.8255 0.7777 0.8123 1.2133 1.5906 0.7681 0.8235 0.9104 0.7516 0.6255 1.2983 0.7420 0.7635 1.1488 0.9321 0.7166 0.7711 1.5055 0.7511 2.7411 1.2830 0.9852 1.4823 0.9036 0.9544 1.5828 1.1096 1.0415 0.9188 1.8414 1.5426 1.0233 1.5613 2.7371 1.5767 2.0526 3.3760 8.3555 4.1751 1.4458 2.5703 2.1258 3.3780 1.3153 3.2946 1.3434 1.7073 1.9916 2.1015 10.4359 9.7960 11.1819 11.1910 3.6416 5.2682 5.3113 5.8347 5.8635 5.8451 6.1812 6.2106 6.2280 6.2770 6.2927 6.3720 6.4175 6.4740 6.4698 1.9453 0.6935 1.1371 0.3390 2.2894 0.4938 0.8633 0.2383 0.1944 11.9969 6.7854 3.0359 1.2541 1.4879 2.6725 2.2688 2.7630 1.0132 0.8458 8.0277 3.2019 1.7200 6.3511 10.4556 4.3262 9.4437 3.6509 45.9879 12.9024 10.4708 49.3290 27.1585 17.0954 10.0704 4.6943 9.8644 6.7449 0.2102 3.7829 8.4242 0.0259 1.1357 13.4744 25.1221 9.0161 0.0951 0.9539 19.4804 0.5311 1.1761 0.2879 6.2428 6.4281 0.8397 5.4174 33.2943 3.9540 13.9466 144.6530 14.6544 0.0323 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