Gaussian 09 GINC-KIMIK2021 CBGUSER 000210817 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.22089999999992 0 1 AuxInfo=1/0/N:16,17,9,14,5,15,6,7,10,11,12,8,4,13,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,4.3,6.3,12.3,14.3/rA:36SONCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s5;s2s6;s2s7;s1s9;s1s8;s8;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9534.inp" -scrdir="/scratch/" chk=000210817.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 000210817 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 32 16 14 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 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 12 13 10 11 4 6 7 5 8 18 9 19 20 10 21 22 11 23 24 13 14 12 25 26 27 28 29 30 31 32 15 16 33 17 34 17 35 36 1.8176 1.7605 1.4413 1.4436 1.5079 1.5038 1.5003 1.5501 1.5209 1.1314 1.5321 1.1086 1.1087 1.5372 1.1114 1.1101 1.5367 1.1127 1.1103 1.3985 1.4093 1.5181 1.1099 1.1145 1.1046 1.1034 1.1033 1.1049 1.105 1.1089 1.4012 1.3949 1.0896 1.3956 1.0922 1.3994 1.0889 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 12 10 4 4 6 3 3 3 5 5 8 4 4 4 9 9 19 3 3 3 10 10 21 3 3 3 11 11 23 4 4 13 5 5 5 12 12 25 2 2 2 6 6 27 2 2 2 7 7 29 1 1 1 9 9 31 1 1 8 8 8 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 11 6 7 7 5 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 13 14 14 12 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 9 31 32 31 32 32 8 15 15 16 33 33 17 34 34 17 35 35 16 36 36 104.4834 111.9357 109.9777 112.4902 109.0832 110.6804 112.4234 109.5846 111.261 105.7706 106.8191 115.9085 108.2656 108.2889 108.4113 109.9843 105.4686 108.5494 112.9259 108.7629 109.6098 109.5305 107.4188 108.6146 108.7611 112.982 108.8853 110.1141 107.4021 125.1545 116.7799 118.0639 113.338 108.8703 109.6582 109.1908 109.8658 105.6224 110.4378 108.9854 102.5648 111.6756 112.2646 110.5111 110.8139 102.4326 108.8953 112.2297 111.5581 110.5142 110.7757 110.1869 105.3869 112.1341 111.2186 106.8591 124.161 114.5613 121.1905 121.0826 119.6985 119.2184 119.9962 120.2475 119.7561 120.0487 119.9644 119.9869 119.6143 120.1704 120.2145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 D101 D102 D103 D104 13 13 13 12 12 11 11 11 10 10 10 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 8 8 8 18 18 18 3 3 5 5 18 18 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 14 14 4 4 13 13 5 5 5 25 25 25 26 26 26 1 1 8 8 8 8 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 13 13 10 10 10 11 11 11 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 31 32 8 15 6 27 28 7 29 30 5 8 18 5 8 18 10 21 22 10 21 22 11 23 24 11 23 24 9 19 20 9 19 20 9 19 20 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 1 15 1 15 16 33 16 33 1 31 32 1 31 32 1 31 32 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 76.1249 -48.5443 -163.4844 -59.8969 123.4719 58.6466 -64.3812 178.469 -58.36 -178.2449 64.706 72.2909 -162.6052 -43.9818 -165.9051 -40.8012 77.8222 -176.3145 61.9305 -57.2097 59.8749 -61.8801 178.9797 178.2697 59.9028 -59.2503 -59.4197 -177.7865 63.0603 41.4123 -80.5988 165.5172 -84.3464 153.6425 39.7585 160.0263 38.0152 -75.8688 -64.4143 116.0804 60.3711 -119.1342 175.3502 -4.1551 78.8791 -159.3981 -44.2913 -159.1873 -37.4644 77.6423 -44.3424 77.3804 -167.5128 -58.9229 62.5241 -172.7154 64.8385 -173.7144 -48.954 -177.5442 -56.0972 68.6633 58.1827 172.0223 -63.3305 176.471 -69.6894 54.9578 -66.0189 47.8207 172.4679 3.6317 -179.9502 -176.8688 -0.4507 -179.9047 -0.171 0.5537 -179.7126 -74.5934 48.9631 168.5525 163.8632 -72.5803 47.0092 48.4626 172.0191 -68.3914 176.6576 -3.5157 -0.084 179.7428 -0.1213 179.8384 -179.8563 0.1034 0.5275 -179.79 -179.3001 0.3823 -0.4258 179.8919 179.6145 -0.0678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 9732 LenP2D= 31828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.78D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00449 0.00568 0.00595 0.00725 0.00778 0.01011 0.01191 0.01511 0.01812 0.01911 0.02004 0.02049 0.02067 0.02099 0.02119 0.02126 0.02133 0.03086 0.03410 0.03608 0.04387 0.04547 0.04638 0.04858 0.05010 0.05118 0.05329 0.05456 0.05582 0.05700 0.06196 0.06212 0.06280 0.06453 0.07830 0.08580 0.08831 0.08851 0.08882 0.08937 0.09116 0.10311 0.10887 0.11605 0.11781 0.11916 0.12759 0.13294 0.13828 0.14926 0.15782 0.15875 0.16000 0.16003 0.16018 0.16044 0.18341 0.20575 0.21850 0.21966 0.22573 0.22961 0.23797 0.24384 0.24658 0.27143 0.27493 0.27667 0.28888 0.29035 0.29584 0.30264 0.30709 0.31089 0.31311 0.32111 0.32230 0.32453 0.32543 0.32636 0.32691 0.32730 0.32762 0.32809 0.33128 0.33169 0.33176 0.33314 0.33396 0.34070 0.34605 0.34868 0.34955 0.35042 0.38142 0.38747 0.41122 0.41422 0.44908 0.45781 0.45914 0.47752 RFO step: Lambda=-2.34118583D-07. 1 2 3 0.00177610 0.00000138 0.00000000 0.00000198 0.00000179 0.00000179 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.58493 3.48124 2.77656 2.78560 2.82844 2.81002 2.80998 2.95442 2.90319 2.12252 2.91834 2.09277 2.09342 2.90702 2.11850 2.08749 2.90207 2.08467 2.11642 2.69579 2.68472 2.90192 2.09868 2.08863 2.10142 2.08435 2.08353 2.09963 2.08643 2.08758 2.67869 2.66776 2.07277 2.66798 2.06926 2.66792 2.07003 2.07019 1.76998 1.90221 1.95738 1.98854 1.90998 1.94040 1.97062 1.89805 1.97566 1.83743 1.83172 2.03093 1.89109 1.87886 1.88894 1.91864 1.84670 1.92462 1.94012 1.91903 1.90781 1.89080 1.88026 1.91890 1.90811 1.94648 1.90074 1.90477 1.88402 2.19050 2.04293 2.04976 2.00934 1.88893 1.91217 1.87664 1.89705 1.87508 1.94814 1.91465 1.84368 1.90562 1.93681 1.91414 1.94532 1.84035 1.91403 1.93822 1.90814 1.91688 2.00666 1.86969 1.79582 1.95539 1.93349 1.89328 2.16741 2.01537 2.09970 2.13589 2.06517 2.08198 2.11340 2.07097 2.09868 2.08455 2.09520 2.10342 2.08251 2.09418 2.10636 1.30450 -0.88084 -2.87489 -0.98026 2.20166 1.00220 -1.11238 3.10899 -1.01218 -3.11703 1.10328 1.09840 -2.94231 -0.91679 -3.00297 -0.76049 1.26502 -3.05811 1.10629 -0.97424 1.00061 -1.11818 3.08447 3.06770 0.98193 -1.10020 -1.00864 -3.09441 1.10665 0.79727 -1.33474 2.95876 -1.44250 2.70868 0.71900 2.84963 0.71762 -1.27206 -1.09131 2.04971 1.13272 -2.00944 3.12721 -0.01495 1.25448 -2.92902 -0.88949 -2.89557 -0.79588 1.24365 -0.88637 1.21332 -3.03034 -1.01413 1.10569 -3.06561 1.12376 -3.03961 -0.92771 -3.11505 -0.99523 1.11666 1.03077 3.07719 -1.08813 3.12103 -1.11573 1.00213 -1.10934 0.93709 3.05495 0.01032 3.10974 -3.13071 -0.03129 -3.11504 0.00751 0.02603 -3.13461 -1.26349 0.87648 2.99329 2.91327 -1.22995 0.88687 0.88852 3.02849 -1.13788 3.11348 -0.04577 0.01053 3.13447 0.00074 3.13614 -3.12163 0.01377 0.01702 3.14084 -3.10664 0.01718 -0.02250 3.13700 3.12532 0.00163 -0.00005 -0.00006 0.00004 0.00006 -0.00005 0.00001 0.00006 -0.00007 0.00011 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00005 -0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00004 0.00005 -0.00004 -0.00001 0.00006 -0.00001 0.00000 -0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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-0.00067 -0.00074 -0.00080 -0.00087 -0.00094 -0.00058 -0.00065 -0.00072 0.00050 0.00028 0.00030 0.00008 0.00002 0.00014 0.00021 0.00033 -0.00018 -0.00010 0.00004 0.00013 0.00002 -0.00006 -0.00010 -0.00018 -0.00023 -0.00042 0.00002 0.00019 -0.00040 -0.00016 0.00017 -0.00033 0.00043 0.00012 0.00000 0.00004 0.00003 0.00000 0.00006 -0.00005 -0.00016 -0.00001 0.00003 -0.00010 0.00009 -0.00016 0.00010 0.00006 -0.00007 0.00001 0.00003 -0.00009 0.00001 0.00000 0.00003 -0.00001 -0.00004 -0.00006 0.00001 0.00000 0.00002 -0.00001 -0.00066 0.00018 0.00056 -0.00029 0.00025 0.00029 -0.00002 0.00026 -0.00060 -0.00008 0.00019 -0.00001 0.00025 0.00001 0.00000 -0.00013 -0.00014 0.00009 0.00024 0.00020 -0.00018 -0.00019 -0.00018 0.00041 0.00005 -0.00014 -0.00006 -0.00018 -0.00008 -0.00007 -0.00001 0.00008 0.00020 -0.00010 0.00030 0.00014 -0.00013 -0.00048 -0.00008 -0.00005 0.00019 -0.00022 -0.00001 0.00019 -0.00013 0.00013 -0.00015 0.00003 0.00004 0.00009 -0.00022 -0.00006 0.00039 0.00003 -0.00002 -0.00008 -0.00020 0.00030 -0.00008 -0.00007 0.00006 0.00001 0.00007 0.00004 -0.00011 0.00002 0.00005 -0.00006 -0.00002 0.00009 -0.00006 0.00126 0.00143 0.00138 -0.00019 -0.00074 0.00025 0.00061 0.00031 0.00013 0.00009 -0.00002 -0.00166 -0.00226 -0.00188 -0.00109 -0.00169 -0.00131 -0.00031 -0.00030 -0.00036 -0.00055 -0.00054 -0.00060 -0.00003 -0.00023 -0.00008 0.00070 0.00049 0.00065 0.00009 -0.00010 -0.00008 0.00038 0.00019 0.00021 0.00050 0.00030 0.00033 0.00193 0.00148 0.00178 0.00134 0.00151 0.00106 -0.00085 -0.00061 -0.00107 -0.00052 -0.00028 -0.00074 -0.00075 -0.00051 -0.00097 0.00005 -0.00021 -0.00013 0.00028 0.00002 0.00011 -0.00013 -0.00039 -0.00031 -0.00069 -0.00060 -0.00044 -0.00043 -0.00033 -0.00017 -0.00066 -0.00056 -0.00041 -0.00151 -0.00093 -0.00106 -0.00048 0.00050 0.00033 0.00009 -0.00008 -0.00036 -0.00060 -0.00070 -0.00047 -0.00071 -0.00081 0.00008 -0.00016 -0.00026 0.00107 0.00087 0.00055 0.00035 0.00024 0.00026 0.00041 0.00044 -0.00021 0.00000 -0.00001 0.00020 -0.00018 -0.00039 -0.00020 -0.00041 3.58470 3.48082 2.77659 2.78579 2.82805 2.80986 2.81015 2.95409 2.90362 2.12264 2.91834 2.09281 2.09345 2.90702 2.11856 2.08744 2.90191 2.08466 2.11644 2.69568 2.68481 2.90175 2.09878 2.08868 2.10135 2.08436 2.08357 2.09954 2.08644 2.08758 2.67871 2.66774 2.07273 2.66792 2.06927 2.66792 2.07006 2.07019 1.76932 1.90239 1.95793 1.98825 1.91023 1.94068 1.97060 1.89831 1.97505 1.83735 1.83191 2.03092 1.89134 1.87888 1.88894 1.91851 1.84656 1.92471 1.94036 1.91923 1.90763 1.89062 1.88009 1.91931 1.90816 1.94633 1.90068 1.90458 1.88394 2.19043 2.04292 2.04984 2.00954 1.88883 1.91247 1.87678 1.89693 1.87460 1.94806 1.91461 1.84387 1.90541 1.93680 1.91433 1.94519 1.84049 1.91388 1.93824 1.90817 1.91697 2.00643 1.86963 1.79621 1.95542 1.93347 1.89320 2.16721 2.01567 2.09962 2.13582 2.06522 2.08199 2.11347 2.07101 2.09857 2.08457 2.09524 2.10336 2.08249 2.09426 2.10630 1.30576 -0.87940 -2.87352 -0.98045 2.20092 1.00245 -1.11177 3.10930 -1.01206 -3.11694 1.10327 1.09674 -2.94457 -0.91867 -3.00405 -0.76219 1.26372 -3.05842 1.10599 -0.97461 1.00006 -1.11872 3.08387 3.06767 0.98170 -1.10027 -1.00794 -3.09392 1.10730 0.79736 -1.33485 2.95868 -1.44211 2.70886 0.71921 2.85013 0.71792 -1.27173 -1.08939 2.05119 1.13451 -2.00810 3.12872 -0.01388 1.25363 -2.92962 -0.89056 -2.89609 -0.79615 1.24291 -0.88712 1.21281 -3.03131 -1.01409 1.10547 -3.06574 1.12404 -3.03958 -0.92761 -3.11518 -0.99562 1.11635 1.03007 3.07660 -1.08857 3.12061 -1.11606 1.00196 -1.11000 0.93652 3.05454 0.00881 3.10881 -3.13177 -0.03177 -3.11454 0.00784 0.02613 -3.13468 -1.26385 0.87588 2.99259 2.91280 -1.23066 0.88606 0.88860 3.02833 -1.13814 3.11455 -0.04489 0.01108 3.13482 0.00098 3.13641 -3.12121 0.01421 0.01681 3.14083 -3.10665 0.01737 -0.02268 3.13661 3.12511 0.00122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000020 0.006348 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.683688e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 12 13 10 11 4 6 7 5 8 18 9 19 20 10 21 22 11 23 24 13 14 12 25 26 27 28 29 30 31 32 15 16 33 17 34 17 35 36 1.8971 1.8422 1.4693 1.4741 1.4967 1.487 1.487 1.5634 1.5363 1.1232 1.5443 1.1074 1.1078 1.5383 1.1211 1.1047 1.5357 1.1032 1.12 1.4265 1.4207 1.5356 1.1106 1.1053 1.112 1.103 1.1026 1.1111 1.1041 1.1047 1.4175 1.4117 1.0969 1.4118 1.095 1.4118 1.0954 1.0955 -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 = 0.0001|-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 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 12 10 4 4 6 3 3 3 5 5 8 4 4 4 9 9 19 3 3 3 10 10 21 3 3 3 11 11 23 4 4 13 5 5 5 12 12 25 2 2 2 6 6 27 2 2 2 7 7 29 1 1 1 9 9 31 1 1 8 8 8 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 11 6 7 7 5 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 13 14 14 12 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 9 31 32 31 32 32 8 15 15 16 33 33 17 34 34 17 35 35 16 36 36 101.4126 108.9884 112.1495 113.935 109.4335 111.1767 112.9083 108.7505 113.1968 105.277 104.95 116.3635 108.3513 107.6508 108.2281 109.9302 105.8081 110.2728 111.1609 109.9522 109.3094 108.3351 107.731 109.9449 109.3269 111.525 108.9042 109.1351 107.9465 125.5063 117.051 117.4426 115.1265 108.2276 109.559 107.5233 108.6932 107.4341 111.6204 109.7014 105.635 109.1841 110.9712 109.6724 111.4588 105.4445 109.6658 111.0516 109.3282 109.8289 114.9729 107.1253 102.893 112.0356 110.7808 108.4772 124.1832 115.4722 120.3042 122.3774 118.3254 119.2884 121.089 118.6578 120.2455 119.4358 120.0458 120.5174 119.3191 119.9875 120.6855 -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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 13 13 13 12 12 11 11 11 10 10 10 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 8 8 8 18 18 18 3 3 5 5 18 18 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 14 14 4 4 13 13 5 5 5 25 25 25 26 26 26 1 1 8 8 8 8 33 33 13 13 34 34 14 14 35 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 12 12 12 13 13 10 10 10 11 11 11 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 31 32 8 15 6 27 28 7 29 30 5 8 18 5 8 18 10 21 22 10 21 22 11 23 24 11 23 24 9 19 20 9 19 20 9 19 20 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 1 15 1 15 16 33 16 33 1 31 32 1 31 32 1 31 32 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 74.7424 -50.4681 -164.7193 -56.165 126.1458 57.4217 -63.7346 178.132 -57.9939 -178.5927 63.2134 62.9338 -168.5821 -52.5283 -172.0573 -43.5732 72.4806 -175.2167 63.3856 -55.82 57.3306 -64.0671 176.7273 175.7665 56.2606 -63.0366 -57.7906 -177.2965 63.4063 45.6802 -76.475 169.5247 -82.649 155.1957 41.1954 163.272 41.1168 -72.8835 -62.5277 117.4399 64.9002 -115.1322 179.1759 -0.8565 71.8762 -167.8203 -50.9641 -165.9039 -45.6004 71.2558 -50.7853 69.5182 -173.6257 -58.1054 63.3511 -175.6464 64.3869 -174.1566 -53.1541 -178.4789 -57.0224 63.9801 59.0587 176.3103 -62.3453 178.822 -63.9264 57.4181 -63.5605 53.6911 175.0356 0.5911 178.1747 -179.3763 -1.7928 -178.4787 0.4301 1.4916 -179.5997 -72.3929 50.2183 171.5028 166.9179 -70.4708 50.8136 50.9086 173.5198 -65.1957 178.3891 -2.6223 0.6032 179.5918 0.0426 179.6878 -178.856 0.7891 0.975 179.9567 -177.9976 0.9841 -1.2889 179.7367 179.0676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:16,17,9,14,5,15,6,7,10,11,12,8,4,13,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,4.3,6.3,12.3,14.3/rA:36SONCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s5;s2s6;s2s7;s1s9;s1s8;s8;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.623648 0.000000 3.368363 2.865871 0.000000 3.270805 4.281792 1.507897 0.000000 3.356799 5.241787 2.515437 1.550086 0.000000 4.719608 2.446902 1.503794 2.466697 3.074715 0.000000 3.853768 2.453984 1.500349 2.501125 3.851918 2.446987 0.000000 2.796392 5.126753 2.517272 1.520941 2.534923 3.812605 2.834394 0.000000 2.750576 5.394744 2.923501 2.612525 1.532066 3.539052 4.274138 3.346922 0.000000 5.343311 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5.626641 0.000000 1.842193 5.765159 3.234138 2.634579 3.298799 4.672715 3.495973 1.426548 3.513284 5.595333 4.660853 2.894055 0.000000 4.179247 5.975812 3.571391 2.522663 3.611155 4.733040 3.581747 1.420693 4.683459 5.949344 5.089724 4.696035 2.433403 0.000000 2.765699 6.859053 4.534047 3.914964 4.611262 5.998791 4.496888 2.466790 4.840107 6.869112 5.614143 3.986971 1.417501 2.797063 0.000000 4.672534 7.044810 4.789600 3.850003 4.844835 6.051720 4.576075 2.481793 5.751172 7.166408 5.985527 5.445066 2.835237 1.411716 2.436910 0.000000 4.109057 7.433168 5.181761 4.399086 5.259815 6.591566 4.960648 2.866470 5.820176 7.566026 6.209974 5.156683 2.463612 2.438258 1.411836 1.411802 0.000000 4.455823 4.558590 2.140699 1.123189 2.152018 2.663557 2.857430 2.124165 3.526740 4.124017 4.247781 4.345220 3.477517 2.478779 4.584749 3.890195 4.758875 0.000000 4.547064 5.278724 2.895289 2.181956 1.107447 2.817238 4.287124 3.482820 2.163630 4.215865 5.293606 3.513113 4.356411 4.326068 5.667902 5.647603 6.221784 2.331996 0.000000 3.842812 6.286450 3.451588 2.172963 1.107793 4.047039 4.648919 2.671574 2.185968 5.451097 5.898553 2.795026 3.343955 3.432759 4.455286 4.527039 4.962981 2.536579 1.766935 0.000000 5.558333 2.782108 2.161363 2.783558 3.473727 1.121061 2.733521 4.130338 4.292643 2.182604 3.303563 5.482666 5.198303 4.712255 6.441984 6.061770 6.815298 2.493682 3.098299 4.363704 0.000000 4.812853 3.423459 2.133651 2.697971 2.604808 1.104654 3.393410 4.183854 2.922128 2.157742 3.845318 4.299496 4.961368 5.165349 6.354634 6.519220 7.029270 2.944514 2.156150 3.660112 1.797592 0.000000 3.456652 3.427936 2.124583 2.724230 4.126146 3.387314 1.103159 2.489488 4.540836 3.850527 2.161737 4.656721 2.786070 3.141751 3.575902 3.875558 4.053361 3.232113 4.771225 4.732509 3.746766 4.232856 0.000000 4.920197 2.769982 2.165059 2.817826 4.288813 2.732866 1.119961 3.218165 5.083727 3.295132 2.177220 5.668069 4.118743 3.493546 4.997208 4.507674 5.166511 2.722047 4.547696 4.966720 2.560016 3.754633 1.797958 0.000000 3.841970 6.261187 3.953764 3.556809 2.165922 4.151708 5.387206 4.383424 1.110574 5.079574 6.108291 2.149072 4.520261 5.578735 5.785631 6.648483 6.742343 4.279056 2.382358 2.564821 4.908244 3.353736 5.631178 6.049288 0.000000 3.003865 4.636503 2.588431 2.830903 2.179299 2.891765 3.932819 3.758299 1.105254 3.560976 4.426667 2.160482 3.857905 5.106332 5.233885 6.217083 6.272021 3.743761 2.568658 3.094866 3.880134 2.389044 4.248370 4.751975 1.786191 0.000000 4.876282 2.120625 2.754279 4.113191 4.440297 2.174240 3.278647 5.191165 4.126133 1.112023 2.673472 5.020423 5.517095 6.314181 6.801554 7.468808 7.678001 4.657378 4.418304 5.540187 3.099413 2.464100 4.074277 3.988658 4.725913 3.095866 0.000000 6.348084 2.061298 3.444662 4.655371 5.044306 2.190340 3.843574 5.946571 5.159120 1.102990 3.328051 6.328320 6.626229 6.816408 7.919989 8.084339 8.573078 4.783902 4.668919 6.117068 2.486101 2.532551 4.882570 4.079224 5.627052 4.287844 1.810801 0.000000 5.411119 2.062561 3.439749 4.675790 5.950986 3.843626 2.188712 4.942976 6.186940 3.324950 1.102558 6.560487 5.246002 5.501677 5.992993 6.229538 6.444720 4.972955 6.280412 6.797998 4.093960 4.880327 2.538556 2.484709 7.173250 5.501900 3.660397 4.110698 0.000000 4.134264 2.123616 2.739351 4.114704 5.056983 3.264539 2.173104 4.503644 4.890218 2.669329 1.111078 5.185676 4.528614 5.479645 5.483660 6.302505 6.297045 4.762805 5.475350 5.984774 3.986212 4.054851 2.474160 3.095910 5.838317 4.078832 2.462727 3.661757 1.811413 0.000000 2.459954 7.126761 4.408729 3.631606 2.821402 5.351413 5.456029 3.440267 2.202133 6.356682 6.432001 1.104090 2.939318 4.535612 3.799412 5.141575 4.838549 4.524595 3.766424 2.563440 6.065068 5.000458 5.182525 6.171512 2.581112 3.095428 6.010071 7.200134 7.318404 6.083954 0.000000 2.398837 6.793064 4.548695 4.338692 3.542828 5.312604 5.619009 4.452843 2.186836 5.937838 6.196514 1.104697 3.802948 5.770871 4.769870 6.455213 6.033276 5.375716 4.318963 3.780018 6.254384 4.895793 5.452735 6.536301 2.433618 2.542083 5.305743 6.749869 7.139897 5.594745 1.792337 0.000000 5.059544 5.957574 3.736353 2.670369 3.758034 4.619803 3.764411 2.168003 5.065777 5.918036 5.284855 5.364655 3.425249 1.096861 3.893900 2.170501 3.429264 2.142727 4.215194 3.597107 4.347763 5.059028 3.600836 3.381361 5.876203 5.464179 6.451301 6.658720 5.679899 5.851451 5.225056 6.462148 0.000000 2.824231 7.467740 5.274202 4.797156 5.345312 6.743783 5.234950 3.449007 5.297728 7.483344 6.166646 4.189948 2.167282 3.891806 1.095004 3.432931 2.179389 5.570641 6.437271 5.203885 7.297099 7.061019 4.270710 5.855354 6.195748 5.655669 7.275907 8.560082 6.519203 5.863205 4.011103 4.760048 4.988664 0.000000 5.767746 7.758724 5.656334 4.699794 5.703245 6.820939 5.345563 3.466652 6.730055 7.956437 6.749346 6.490095 3.930547 2.177483 3.435288 1.095415 2.182602 4.528274 6.406160 5.317954 6.683573 7.319395 4.703541 5.085901 7.587134 7.214429 8.354171 8.821172 6.889822 7.172237 6.128900 7.512793 2.496822 4.347194 0.000000 4.939769 8.382150 6.243994 5.494389 6.326036 7.663789 5.927911 3.961910 6.834148 8.592735 7.103115 6.052505 3.452642 3.437453 2.177033 2.184459 1.095498 5.826471 7.295320 5.972552 7.876018 8.119689 4.964775 6.105553 7.732545 7.297930 8.686407 9.611233 7.235819 7.163576 5.668668 6.855010 4.341862 2.510992 2.527114 0.000000 0.6097364 0.3308735 0.2815717 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= 215 215 215 215 215 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 9704 LenP2D= 31647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.34D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1071.61650586200 -1071.69679054390 -0.080284681899 -1071.87980722690 -0.183016682999 -1071.88092819222 -0.001120965315 -1071.88871555229 -0.007787360071 -1071.88894229030 -0.000226738018 -1071.88897939755 -0.000037107242 -1071.88898525114 -0.000005853589 -1071.88906726938 -0.000082018240 -1071.88906816783 -0.000000898454 -1071.88906796119 0.000000206643 -1071.88906835367 -0.000000392483 -1071.88906836635 -0.000000012680 -1071.88906836735 -0.000000001000 -1071.88906836739 -0.000000000041 -1071.88906836745 -0.000000000058 -1071.88906836741 0.000000000035 -1071.88906837 17 1.068017838611e+03 -5.325069604433e+03 1.779764805878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.63944066e-01 4.20186868e-01 8.57797910e-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 33 34 35 36 16 8 7 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 1 1 1 1 0.005625673 0.003935677 -0.045184322 0.015188330 -0.012786164 0.001753427 0.001727064 -0.009965039 0.013313133 0.003434085 -0.000542502 -0.000975649 0.005194338 0.004529353 0.010281699 -0.002196833 0.012336739 -0.009268758 -0.005553225 0.006544128 -0.012604763 0.008793527 -0.006826444 0.017130413 0.012753788 0.011117627 0.003912262 0.005875151 0.000545518 0.007971093 -0.003035844 -0.008559300 0.000138833 0.001524652 0.019650400 0.005587851 -0.008542294 -0.002485027 0.001480203 0.001772245 0.000694757 0.003233296 -0.008125017 -0.004434855 -0.004147721 -0.006759275 -0.008621322 0.005711962 -0.008311844 -0.006279637 -0.002104104 -0.001417629 0.000320676 -0.007005204 0.000106294 0.000076732 -0.000506523 0.000759984 -0.000309519 0.000200486 -0.001694838 -0.004266820 0.001759531 0.000448233 -0.002267570 -0.001365226 0.004998506 0.000743561 0.002835777 0.001871735 -0.001484327 0.003956513 -0.002096561 0.000870872 0.001585717 -0.005770572 0.000086907 0.001984609 -0.001754360 0.006477142 0.000018373 -0.000879261 0.007032015 0.002302874 -0.006802519 0.000060037 -0.003194407 -0.005243763 0.001882347 -0.003005645 -0.000120491 -0.001344229 0.000500941 0.000563552 -0.003174007 0.000359941 0.003113267 -0.000463498 0.003331437 0.000975411 0.002238189 -0.001206533 -0.001988600 -0.003328542 0.002690172 -0.004432907 -0.002003875 -0.001471690 0.045184322 0.007239467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.90233842400 -1071.90234970537 -0.000011281368 -1071.90234932139 0.000000383983 -1071.90234994029 -0.000000618908 -1071.90234994529 -0.000000004995 -1071.90234994832 -0.000000003030 -1071.90234994860 -0.000000000281 -1071.90234994863 -0.000000000029 -1071.90234994862 0.000000000004 -1071.90234995 9 1.067337061424e+03 -5.288910395803e+03 1.762068323868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.09260 0.04578 0.05725 -0.01421 0.00997 -0.00169 0.05181 -0.01501 0.07451 -0.02474 0.03513 0.00145 -0.00406 -0.01388 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74104 1.22734 0.97799 1.00743 1.07612 0.85221 1.80964 1.78985 1.79586 0.20918 0.21234 0.21177 0.84266 0.58893 0.66129 0.87448 0.34124 0.58213 1.13242 0.85935 0.94992 0.90125 1.09491 1.04899 1.25760 0.32416 0.26414 0.41154 1.15942 0.83084 0.82822 0.79275 0.88682 1.01253 1.10227 0.07744 0.16539 0.26456 1.17438 0.81394 0.72502 0.65262 0.81908 0.89283 0.87215 -0.00166 0.09130 0.08554 1.17431 0.81416 0.72313 0.65432 0.92304 0.84542 0.88572 0.23075 0.05752 0.16317 1.17431 0.81416 0.73251 0.61498 0.81463 0.94128 0.88442 0.03772 0.19005 0.14745 1.17431 0.81415 0.73250 0.62302 0.93044 0.80509 0.90701 0.12509 0.08910 0.13684 1.17440 0.81383 0.75256 0.42316 0.86603 0.83333 0.87713 -0.03661 0.00266 -0.24170 1.17429 0.81425 0.72469 0.60570 0.89085 0.89571 0.87214 0.14384 0.14454 0.05385 1.17440 0.81413 0.74326 0.61880 0.93288 0.74596 0.90845 0.15955 0.08777 0.14346 1.17441 0.81412 0.74346 0.62232 0.74651 0.95838 0.88209 0.05989 0.19999 0.13345 1.17438 0.81419 0.71892 0.77732 0.92144 0.82032 0.88279 0.21096 0.19107 0.17773 1.17443 0.81377 0.73400 0.71412 0.87730 0.82503 0.86234 0.14702 0.17043 0.08774 1.17440 0.81400 0.75396 0.54791 0.88281 0.83114 0.89605 0.14948 0.16683 0.23310 1.17441 0.81402 0.75530 0.53375 0.86405 0.83967 0.90395 0.07298 0.07580 0.21164 1.17441 0.81414 0.75401 0.52844 0.87510 0.84351 0.88907 0.08478 0.20256 0.07205 1.17442 0.81415 0.75525 0.53909 0.88853 0.83414 0.88150 0.17172 0.14289 0.04214 0.51522 0.29998 0.51633 0.26982 0.51213 0.26588 0.50917 0.29714 0.51672 0.27016 0.51286 0.25004 0.50983 0.30079 0.51230 0.29175 0.50940 0.24978 0.51179 0.29780 0.51598 0.27284 0.51601 0.27200 0.51140 0.28855 0.50999 0.23241 0.51039 0.23622 0.51677 0.24505 0.51406 0.22844 0.51576 0.25448 0.51536 0.25322 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 33 34 35 36 S O N 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 H H H H 0.198500 -0.244285 -0.120251 -0.125200 -0.471526 -0.351515 -0.337540 0.535193 -0.319860 -0.328654 -0.334612 -0.689108 -0.406184 -0.449673 -0.245587 -0.238069 -0.243821 0.184801 0.213857 0.221991 0.193689 0.213117 0.237097 0.189382 0.195952 0.240819 0.190411 0.211175 0.211994 0.200059 0.257597 0.253395 0.238175 0.257502 0.229754 0.231425 0.00000 -6.25702361e-01 5.08831588e-01 8.76393497e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5904 1.2933 2.2276 3.0272 -114.5303 -102.9932 -108.4273 10.6022 2.9270 0.5758 -5.8801 5.6571 0.2230 10.6022 2.9270 0.5758 -54.7388 -15.9851 38.1309 -12.3690 4.6200 17.3478 4.7053 -20.7231 10.6682 1.4619 -3485.9563 -1545.6917 -920.4376 236.6196 93.5940 -14.9950 30.0035 -31.2021 48.1279 -837.2799 -705.7048 -401.5391 6.5946 -30.7324 9.9114 0 -1071.9023499 3.258E-9 4.035E-5 -4.3716772,4.2058801,0.165797,7.8824443,2.1761369,0.42813 C01 [X(C14H19N1O1S1)] -0.6257024 0.5088316 0.8763935 @ 0.000017422 0.000000108 0.000071463 0.000003988 0.000029174 0.000019320 -0.000027909 0.000078603 0.000128291 0.000178593 0.000025718 -0.000056137 -0.000031131 -0.000084749 0.000024359 -0.000048817 0.000035074 -0.000073077 0.000005020 0.000005758 -0.000086933 -0.000137052 0.000036847 -0.000053218 -0.000054705 -0.000039139 -0.000001332 0.000071197 0.000010069 0.000038376 -0.000076165 -0.000072979 -0.000031747 0.000019744 -0.000046778 -0.000008809 0.000044262 0.000075787 -0.000059439 -0.000018740 -0.000015168 0.000010112 0.000006027 -0.000049368 0.000049453 0.000008708 -0.000006272 -0.000020129 -0.000012186 0.000044435 -0.000037085 0.000005864 -0.000006402 0.000028220 -0.000011313 -0.000006585 0.000020739 -0.000004326 -0.000003348 0.000008222 0.000022163 -0.000018305 0.000025357 0.000029719 -0.000039817 0.000002118 0.000019172 -0.000005915 -0.000012049 0.000007196 -0.000013045 0.000000531 0.000024620 0.000010059 0.000009845 0.000008133 0.000020072 -0.000000823 -0.000020779 -0.000007667 0.000024601 -0.000001329 0.000013023 0.000021507 -0.000016210 -0.000007212 -0.000018871 0.000007487 0.000003278 0.000021999 0.000001843 -0.000000574 0.000010258 0.000004360 0.000030257 0.000030213 -0.000008933 -0.000007256 -0.000024569 0.000000843 0.000011338 -0.000021447 -0.000020088 -0.000000526 -0.000019972 0.000003324 0.000001503 -0.000019348 230.22089999999992 AuxInfo=1/0/N:16,17,9,14,5,15,6,7,10,11,12,8,4,13,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,4.3,6.3,12.3,14.3/rA:36SONCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s5;s2s6;s2s7;s1s9;s1s8;s8;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000210817 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.22089999999992 0 1 AuxInfo=1/0/N:16,17,9,14,5,15,6,7,10,11,12,8,4,13,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,4.3,6.3,12.3,14.3/rA:36SONCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s5;s2s6;s2s7;s1s9;s1s8;s8;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26189.inp" -scrdir="/scratch/" chk=000210817-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 000210817 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 32 16 14 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 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000410 0.000098 0.031972 0.010750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.134603e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1387.6026343185 216 496 216 67 67 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 36 36 36 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 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:16,17,9,14,5,15,6,7,10,11,12,8,4,13,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,4.3,6.3,12.3,14.3/rA:36SONCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s5;s2s6;s2s7;s1s9;s1s8;s8;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.684609 0.000000 3.443942 2.920917 0.000000 3.364991 4.341500 1.496747 0.000000 3.522990 5.274445 2.524910 1.563414 0.000000 4.713039 2.488152 1.486997 2.475818 3.011754 0.000000 3.977165 2.487487 1.486979 2.501447 3.872761 2.427676 0.000000 2.895122 5.217182 2.527971 1.536302 2.587787 3.843367 2.888300 0.000000 2.901175 5.470887 2.991233 2.640736 1.544318 3.478365 4.367117 3.399389 0.000000 5.315735 1.469294 2.482502 3.830132 4.369695 1.538331 2.861491 5.007790 4.444809 0.000000 4.670868 1.474075 2.475364 3.840412 4.986912 2.858371 1.535707 4.320850 5.150631 2.396071 0.000000 1.897061 6.271294 3.745968 3.322549 2.599429 4.635637 4.834670 3.394343 1.535628 5.471811 5.626641 0.000000 1.842193 5.765158 3.234138 2.634579 3.298799 4.672715 3.495973 1.426548 3.513284 5.595334 4.660853 2.894056 0.000000 4.179247 5.975812 3.571392 2.522664 3.611156 4.733040 3.581748 1.420693 4.683460 5.949344 5.089724 4.696036 2.433402 0.000000 2.765699 6.859053 4.534047 3.914964 4.611262 5.998791 4.496888 2.466789 4.840107 6.869112 5.614143 3.986971 1.417501 2.797062 0.000000 4.672534 7.044811 4.789601 3.850003 4.844835 6.051720 4.576075 2.481793 5.751172 7.166409 5.985528 5.445066 2.835237 1.411715 2.436910 0.000000 4.109058 7.433168 5.181761 4.399086 5.259814 6.591565 4.960649 2.866469 5.820176 7.566026 6.209974 5.156683 2.463611 2.438257 1.411836 1.411801 0.000000 4.455823 4.558590 2.140699 1.123188 2.152018 2.663557 2.857430 2.124165 3.526740 4.124018 4.247781 4.345220 3.477516 2.478780 4.584749 3.890195 4.758875 0.000000 4.547064 5.278724 2.895288 2.181956 1.107447 2.817238 4.287123 3.482819 2.163629 4.215865 5.293606 3.513113 4.356411 4.326068 5.667902 5.647603 6.221783 2.331995 0.000000 3.842812 6.286450 3.451587 2.172963 1.107792 4.047040 4.648918 2.671574 2.185967 5.451097 5.898553 2.795026 3.343955 3.432760 4.455286 4.527039 4.962980 2.536579 1.766934 0.000000 5.558333 2.782109 2.161362 2.783558 3.473728 1.121061 2.733520 4.130338 4.292642 2.182605 3.303563 5.482667 5.198303 4.712255 6.441984 6.061771 6.815297 2.493683 3.098299 4.363704 0.000000 4.812854 3.423459 2.133650 2.697971 2.604809 1.104655 3.393410 4.183854 2.922128 2.157743 3.845319 4.299497 4.961368 5.165350 6.354634 6.519221 7.029270 2.944515 2.156150 3.660112 1.797591 0.000000 3.456653 3.427936 2.124584 2.724230 4.126147 3.387314 1.103159 2.489489 4.540836 3.850527 2.161737 4.656722 2.786070 3.141751 3.575902 3.875559 4.053361 3.232113 4.771225 4.732509 3.746767 4.232857 0.000000 4.920198 2.769982 2.165059 2.817826 4.288814 2.732866 1.119960 3.218165 5.083727 3.295132 2.177220 5.668070 4.118743 3.493547 4.997208 4.507674 5.166511 2.722047 4.547695 4.966720 2.560016 3.754633 1.797958 0.000000 3.841969 6.261187 3.953763 3.556809 2.165922 4.151708 5.387206 4.383424 1.110574 5.079574 6.108291 2.149072 4.520261 5.578735 5.785631 6.648483 6.742342 4.279056 2.382358 2.564821 4.908244 3.353736 5.631178 6.049288 0.000000 3.003865 4.636503 2.588431 2.830904 2.179299 2.891765 3.932818 3.758299 1.105253 3.560976 4.426667 2.160482 3.857905 5.106332 5.233885 6.217083 6.272021 3.743762 2.568658 3.094866 3.880134 2.389044 4.248371 4.751975 1.786191 0.000000 4.876282 2.120625 2.754279 4.113191 4.440298 2.174241 3.278647 5.191165 4.126132 1.112024 2.673472 5.020423 5.517095 6.314181 6.801553 7.468808 7.678001 4.657379 4.418304 5.540187 3.099413 2.464101 4.074277 3.988658 4.725913 3.095866 0.000000 6.348084 2.061299 3.444662 4.655370 5.044307 2.190340 3.843573 5.946571 5.159119 1.102990 3.328051 6.328320 6.626229 6.816408 7.919989 8.084339 8.573078 4.783902 4.668919 6.117067 2.486101 2.532551 4.882570 4.079225 5.627052 4.287843 1.810801 0.000000 5.411119 2.062560 3.439749 4.675789 5.950986 3.843626 2.188712 4.942976 6.186939 3.324950 1.102558 6.560487 5.246002 5.501677 5.992993 6.229538 6.444720 4.972955 6.280411 6.797997 4.093960 4.880326 2.538555 2.484709 7.173250 5.501899 3.660396 4.110698 0.000000 4.134265 2.123616 2.739351 4.114704 5.056983 3.264539 2.173103 4.503645 4.890218 2.669329 1.111078 5.185676 4.528614 5.479645 5.483660 6.302505 6.297045 4.762806 5.475350 5.984774 3.986212 4.054852 2.474159 3.095910 5.838317 4.078832 2.462727 3.661757 1.811412 0.000000 2.459953 7.126760 4.408728 3.631606 2.821401 5.351413 5.456028 3.440267 2.202133 6.356682 6.432000 1.104089 2.939318 4.535612 3.799411 5.141575 4.838549 4.524595 3.766424 2.563440 6.065068 5.000458 5.182525 6.171512 2.581112 3.095428 6.010071 7.200133 7.318403 6.083953 0.000000 2.398836 6.793064 4.548696 4.338693 3.542828 5.312605 5.619010 4.452844 2.186837 5.937839 6.196515 1.104697 3.802948 5.770871 4.769870 6.455213 6.033277 5.375717 4.318963 3.780019 6.254384 4.895794 5.452736 6.536302 2.433619 2.542084 5.305744 6.749870 7.139897 5.594746 1.792337 0.000000 5.059545 5.957575 3.736354 2.670369 3.758034 4.619804 3.764412 2.168003 5.065777 5.918036 5.284855 5.364655 3.425249 1.096862 3.893900 2.170501 3.429264 2.142727 4.215194 3.597107 4.347763 5.059028 3.600837 3.381361 5.876203 5.464179 6.451302 6.658721 5.679900 5.851452 5.225055 6.462149 0.000000 2.824232 7.467740 5.274203 4.797157 5.345312 6.743783 5.234951 3.449008 5.297728 7.483345 6.166647 4.189949 2.167282 3.891806 1.095004 3.432931 2.179390 5.570641 6.437271 5.203886 7.297100 7.061020 4.270711 5.855354 6.195748 5.655669 7.275908 8.560083 6.519203 5.863205 4.011103 4.760048 4.988665 0.000000 5.767746 7.758724 5.656334 4.699794 5.703245 6.820939 5.345563 3.466652 6.730055 7.956437 6.749346 6.490096 3.930547 2.177483 3.435288 1.095415 2.182602 4.528274 6.406159 5.317955 6.683573 7.319395 4.703541 5.085901 7.587133 7.214430 8.354171 8.821172 6.889822 7.172237 6.128900 7.512794 2.496822 4.347194 0.000000 4.939769 8.382150 6.243994 5.494389 6.326036 7.663789 5.927911 3.961910 6.834148 8.592736 7.103115 6.052505 3.452642 3.437452 2.177033 2.184459 1.095498 5.826470 7.295319 5.972552 7.876018 8.119689 4.964776 6.105553 7.732544 7.297930 8.686408 9.611233 7.235819 7.163576 5.668668 6.855010 4.341861 2.510992 2.527114 0.000000 C14H19NOS 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 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:16,17,9,14,5,15,6,7,10,11,12,8,4,13,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,4.3,6.3,12.3,14.3/rA:36SONCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s5;s2s6;s2s7;s1s9;s1s8;s8;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6097364 0.3308735 0.2815716 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= 10440 NPrTT= 51773 LenC2= 9704 LenP2D= 31647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.34D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 215 215 215 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1071.63899593265 -1071.71007361777 -0.071077685123 -1071.89085513881 -0.180781521041 -1071.89277639500 -0.001921256191 -1071.90172055116 -0.008944156161 -1071.90221398601 -0.000493434851 -1071.90225549860 -0.000041512584 -1071.90226382120 -0.000008322597 -1071.90246296845 -0.000199147250 -1071.90246355933 -0.000000590882 -1071.90246339488 0.000000164448 -1071.90246381977 -0.000000424891 -1071.90246383285 -0.000000013079 -1071.90246383335 -0.000000000502 -1071.90246383343 -0.000000000075 -1071.90246383347 -0.000000000039 -1071.90246383347 -0.000000000003 -1071.90246383 17 1.067336614586e+03 -5.288910238604e+03 1.762068525866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754374. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 2.35D+02 6.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 4.38D+01 1.14D+00. 108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 2.39D-01 3.88D-02. 108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 6.68D-05 7.22D-04. 66 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 1.16D-08 6.99D-06. 3 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 8.57D-13 6.43D-08. 2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 6.04D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 503 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.690 28.476 175.538 9.771 -8.685 149.842 297.556 63.484 314.190 26.917 -36.270 292.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2909.100S 2017-11-20T15:40:04.000+01:00 -88.07358 -18.75172 -13.99053 -9.93760 -9.93612 -9.93517 -9.93048 -9.92377 -9.92168 -9.91953 -9.91219 -9.91158 -9.91051 -9.91009 -9.90994 -9.90013 -9.89846 -7.67481 -5.69830 -5.69335 -5.68354 -0.92584 -0.84020 -0.78647 -0.73739 -0.70910 -0.69655 -0.68842 -0.66662 -0.62826 -0.59913 -0.58246 -0.57325 -0.54670 -0.51547 -0.51203 -0.49248 -0.46182 -0.44003 -0.42781 -0.41865 -0.41520 -0.41079 -0.40246 -0.39545 -0.38614 -0.37435 -0.37251 -0.36626 -0.35688 -0.34582 -0.33984 -0.33427 -0.32338 -0.31545 -0.30940 -0.30640 -0.29755 -0.29173 -0.28541 -0.26937 -0.25084 -0.23389 -0.22565 -0.19695 -0.18738 -0.16115 -0.05045 -0.04353 0.02063 0.03316 0.05927 0.07722 0.08322 0.08925 0.10590 0.10816 0.10866 0.11187 0.12524 0.12766 0.12804 0.13001 0.13539 0.14293 0.14892 0.15149 0.15356 0.15631 0.16774 0.17238 0.18006 0.18204 0.19213 0.19516 0.19754 0.21020 0.21330 0.21899 0.21997 0.23300 0.24120 0.24557 0.25126 0.26524 0.26680 0.27864 0.29161 0.30223 0.30361 0.30878 0.31324 0.32138 0.33013 0.33669 0.33727 0.34830 0.35510 0.35864 0.36367 0.36786 0.37923 0.38452 0.38856 0.39103 0.40345 0.41112 0.41425 0.41985 0.42748 0.43483 0.44021 0.46489 0.46973 0.48343 0.49089 0.50401 0.51774 0.52870 0.53573 0.53755 0.55976 0.57365 0.60115 0.61494 0.62058 0.63915 0.65166 0.67848 0.69829 0.70324 0.73527 0.75234 0.79100 0.80750 0.82054 0.83578 0.87323 0.90166 0.90235 0.91317 0.92321 0.92962 0.93762 0.94689 0.96254 0.97980 0.98857 1.00903 1.01646 1.04400 1.07767 1.09184 1.09759 1.10439 1.12156 1.12406 1.12645 1.13381 1.15456 1.15954 1.17417 1.19396 1.21244 1.22478 1.23920 1.28523 1.30147 1.33692 1.37035 1.40745 1.49187 1.52037 1.60565 1.72079 5.16348 5.20353 5.26603 7.51198 22.33379 22.48955 22.51124 22.55049 22.56492 22.57714 22.60814 22.62241 22.65889 22.66843 22.67411 22.69262 22.70365 22.79109 31.55666 41.53217 191.76820 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 33 34 35 36 S O N 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 H H H H 0.198745 -0.244252 -0.120035 -0.125540 -0.471592 -0.351474 -0.337694 0.535607 -0.319403 -0.328779 -0.334573 -0.689389 -0.406681 -0.449796 -0.245650 -0.238037 -0.243794 0.184759 0.213911 0.222024 0.193663 0.213111 0.237092 0.189452 0.195960 0.240702 0.190457 0.211197 0.211988 0.200067 0.257654 0.253405 0.238185 0.257522 0.229761 0.231426 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O N C C C C C C C C C C C C C C 0.198745 -0.244252 -0.120035 0.059220 -0.035657 0.055300 0.088850 0.535607 0.117259 0.072875 0.077482 -0.178330 -0.406681 -0.211611 0.011871 -0.008276 -0.012368 0.00000 -6.11983538e-01 4.00084356e-01 9.39981480e-01 1.84689829e+02 2.84758418e+01 1.75537648e+02 9.77101302e+00 -8.68458682e+00 1.49842011e+02 -13.0101 -0.0018 -0.0012 0.0011 11.8422 15.3828 49.0885 52.0888 69.9273 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.4057 51.9284 69.9097 94.0313 135.3361 151.7713 226.6711 228.2239 245.8408 271.5764 272.9130 300.0697 322.8168 340.9227 395.6723 400.4374 415.1852 437.2604 464.1941 488.7939 524.9702 563.8885 601.6853 609.1522 641.7844 661.3509 743.5219 762.2699 765.3621 782.1845 810.0300 837.7832 843.9450 866.2254 884.1334 915.9492 923.6241 954.0757 958.9568 989.2291 1013.6482 1026.3749 1031.5878 1036.2386 1051.9693 1057.1389 1084.5602 1087.6984 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