Gaussian 09 GINC-KIMIK2023 CBGUSER 000296359 EM64L-G09RevD.01 17-Apr-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 202.1445999999999 0 1 AuxInfo=1/0/N:16,6,7,15,14,12,13,9,10,5,8,11,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1/rA:35OO1NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s8;s8;s1s2s3;s9;s10;s12s13;s1;s15;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31603.inp" -scrdir="/scratch/" chk=000296359.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 000296359 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 15 16 16 16 11 15 11 4 11 25 5 6 7 8 17 18 19 20 21 22 23 24 9 10 12 26 13 27 14 28 14 29 30 16 31 32 33 34 35 1.3904 1.4623 1.2169 1.5046 1.3843 1.0196 1.5546 1.536 1.535 1.5012 1.1083 1.1158 1.1028 1.0959 1.0933 1.0964 1.0963 1.0979 1.4041 1.4044 1.397 1.0893 1.3972 1.0876 1.3985 1.0888 1.3983 1.0887 1.0874 1.5146 1.1047 1.1056 1.0959 1.097 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 11 4 4 11 3 3 3 5 5 6 4 4 4 8 8 17 4 4 4 19 19 20 4 4 4 22 22 23 5 5 9 8 8 12 8 8 13 1 1 2 9 9 14 10 10 14 12 12 13 1 1 1 16 16 31 15 15 15 33 33 34 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 11 25 25 5 6 7 6 7 7 8 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 9 10 10 12 26 26 13 27 27 2 3 3 14 28 28 14 29 29 13 30 30 16 31 32 31 32 32 33 34 35 34 35 35 116.5145 121.9908 118.2735 118.6294 109.8327 108.5541 106.9884 109.2625 111.5999 110.5358 114.0625 108.7776 108.5651 110.3981 110.063 104.5215 111.2731 111.6618 111.7902 106.5827 107.5918 107.6826 110.6375 111.9922 112.2789 107.0368 106.7116 107.8958 120.3561 120.2633 119.3772 120.176 120.01 119.8137 120.1984 120.0286 119.7727 123.2083 108.017 128.7601 120.287 119.7898 119.9231 120.2534 119.8263 119.9202 119.7068 120.1434 120.1495 110.0282 108.5929 100.4155 112.6243 113.3687 111.0518 111.5233 111.6056 110.9061 107.8953 107.4333 107.269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 11 11 11 25 25 25 4 4 25 25 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 4 4 17 17 18 18 5 5 10 10 5 5 9 9 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 29 1 1 1 31 31 31 32 32 32 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 15 15 15 4 4 4 4 4 4 11 11 11 11 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 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 3 16 31 32 5 6 7 5 6 7 1 2 1 2 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 9 10 9 10 9 10 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 33 34 35 33 34 35 33 34 35 -1.1061 -179.8268 -76.1496 47.5352 164.0978 59.541 -59.864 -179.1685 -108.2633 132.3316 13.0272 -174.4369 6.9357 -6.6743 174.6983 63.3583 -172.9318 -59.7552 -177.671 -53.9611 59.2155 -55.122 68.5879 -178.2355 61.2993 -57.6593 -178.3733 -58.4623 -177.4209 61.865 178.3542 59.3956 -61.3185 179.458 60.1338 -61.4403 -60.376 -179.7001 58.7258 61.4406 -57.8836 -179.4577 -86.8502 93.8193 150.3188 -29.0117 35.4457 -143.8848 -179.7402 0.0905 -0.4038 179.4269 179.6544 -0.1543 0.3174 -179.4914 0.1928 -179.9277 -179.6383 0.2413 -0.0192 -179.8954 179.79 -0.0861 0.1079 179.9056 -179.7714 0.0262 -0.1946 -179.9923 179.6814 -0.1163 -171.4554 -50.6941 68.8488 67.2407 -171.998 -52.4552 -59.9169 60.8444 -179.6128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8400 LenP2D= 27614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.41D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00300 0.00321 0.00410 0.00551 0.00757 0.00824 0.01084 0.01524 0.01807 0.01997 0.02061 0.02082 0.02106 0.02109 0.02115 0.02119 0.02120 0.02154 0.04105 0.04756 0.05035 0.05327 0.05441 0.05522 0.05574 0.05618 0.05627 0.05649 0.05808 0.06026 0.06546 0.07080 0.09589 0.11676 0.13111 0.13802 0.15147 0.15434 0.15799 0.15891 0.15984 0.15989 0.15999 0.15999 0.16000 0.16000 0.16000 0.16004 0.16007 0.16037 0.16064 0.16116 0.17430 0.21440 0.21825 0.22012 0.22126 0.23155 0.23424 0.24599 0.24870 0.25514 0.26347 0.28792 0.28849 0.29253 0.30849 0.31976 0.32719 0.32896 0.33030 0.33170 0.33337 0.33535 0.33802 0.34013 0.34053 0.34085 0.34127 0.34183 0.34329 0.34686 0.34948 0.34964 0.35031 0.35120 0.35265 0.39419 0.41595 0.41662 0.44331 0.45172 0.45622 0.45919 0.46826 0.48775 0.49349 0.85385 RFO step: Lambda=-5.67313052D-08. 1 2 0.00072783 0.00000025 0.00000020 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.67455 2.81181 2.38549 2.81806 2.59182 1.92999 2.97770 2.93202 2.92120 2.87118 2.09151 2.08849 2.08399 2.08779 2.08822 2.08559 2.08978 2.08785 2.68427 2.68394 2.67026 2.07213 2.67096 2.07404 2.67278 2.07148 2.67245 2.07145 2.07094 2.89523 2.08700 2.08294 2.09042 2.08628 2.08539 2.01463 2.18178 2.07030 2.02937 1.93516 1.91584 1.85310 1.89484 1.94513 1.91969 2.01671 1.85872 1.86263 1.92077 1.92337 1.87538 1.93041 1.92600 1.92238 1.89573 1.89651 1.89197 1.91979 1.92895 1.94659 1.88298 1.88319 1.90064 2.10653 2.11527 2.06138 2.11174 2.08030 2.09096 2.11429 2.08223 2.08661 2.16093 1.90124 2.22102 2.09865 2.09064 2.09386 2.09595 2.09237 2.09484 2.08428 2.09968 2.09918 1.93904 1.89672 1.80946 1.93910 1.95333 1.92151 1.91823 1.93466 1.93061 1.88990 1.88601 1.90329 -0.05497 3.08737 -1.49568 0.64289 2.68659 1.05506 -1.03840 -3.11270 -2.02073 2.16898 0.09469 3.13232 -0.00849 -0.07368 3.06869 1.03717 -3.10725 -1.10792 -3.14005 -1.00129 0.99804 -1.02309 1.11567 3.11500 1.05861 -1.03951 -3.12781 -1.05925 3.12581 1.03751 3.09142 0.99329 -1.09501 3.13218 1.05481 -1.06220 -1.04201 -3.11938 1.04680 1.06041 -1.01696 -3.13397 -1.52628 1.61661 2.65148 -0.48882 0.58632 -2.55398 3.12994 -0.03240 -0.01291 3.10794 -3.13169 0.02097 0.01116 -3.11937 0.00500 3.13715 -3.11572 0.01642 -0.00149 -3.13567 3.12901 -0.00517 0.00497 3.13571 -3.12716 0.00359 -0.00670 -3.13745 3.12747 -0.00327 -3.04539 -0.95684 1.15663 1.12393 -3.07070 -0.95723 -1.03190 1.05665 -3.11307 0.00005 0.00003 0.00009 -0.00005 -0.00004 0.00002 -0.00005 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00001 0.00005 -0.00006 -0.00005 0.00001 0.00004 0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 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0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00013 0.00011 0.00000 -0.00017 -0.00014 0.00003 0.00003 0.00012 0.00013 0.00003 0.00004 -0.00001 -0.00008 -0.00009 0.00012 0.00004 -0.00006 -0.00008 0.00002 0.00009 0.00000 0.00003 -0.00006 -0.00003 0.00000 0.00002 0.00003 -0.00002 0.00005 -0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00009 0.00007 -0.00017 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00017 0.00005 0.00003 -0.00003 -0.00009 -0.00013 -0.00013 -0.00003 0.00001 0.00000 0.00003 0.00012 0.00005 0.00011 0.00027 0.00038 0.00027 -0.00054 -0.00037 -0.00047 -0.00017 -0.00001 -0.00011 0.00005 0.00011 -0.00031 -0.00024 0.00077 0.00072 0.00088 0.00051 0.00046 0.00062 0.00077 0.00072 0.00087 -0.00027 -0.00027 -0.00018 0.00001 0.00000 0.00010 -0.00024 -0.00024 -0.00015 0.00007 0.00009 0.00010 -0.00005 -0.00003 -0.00002 0.00015 0.00017 0.00018 -0.00012 -0.00011 -0.00014 -0.00013 -0.00018 -0.00017 0.00006 0.00011 0.00005 0.00011 -0.00006 0.00003 -0.00005 0.00004 -0.00001 0.00003 -0.00007 -0.00002 0.00001 0.00005 -0.00008 -0.00004 -0.00003 -0.00003 -0.00008 -0.00008 0.00003 0.00004 -0.00001 -0.00001 -0.00015 -0.00025 -0.00011 -0.00031 -0.00042 -0.00028 -0.00006 -0.00016 -0.00003 2.67467 2.81189 2.38561 2.81794 2.59175 1.93003 2.97755 2.93199 2.92130 2.87119 2.09153 2.08849 2.08398 2.08779 2.08824 2.08560 2.08979 2.08786 2.68425 2.68392 2.67023 2.07215 2.67094 2.07406 2.67278 2.07147 2.67243 2.07144 2.07095 2.89527 2.08699 2.08296 2.09044 2.08629 2.08535 2.01462 2.18165 2.07041 2.02938 1.93499 1.91571 1.85313 1.89486 1.94525 1.91982 2.01675 1.85875 1.86262 1.92069 1.92328 1.87550 1.93045 1.92594 1.92230 1.89575 1.89661 1.89197 1.91982 1.92889 1.94656 1.88298 1.88321 1.90067 2.10651 2.11532 2.06136 2.11176 2.08028 2.09097 2.11432 2.08221 2.08661 2.16103 1.90131 2.22085 2.09864 2.09065 2.09385 2.09594 2.09238 2.09485 2.08428 2.09968 2.09917 1.93921 1.89677 1.80948 1.93907 1.95324 1.92139 1.91810 1.93464 1.93062 1.88990 1.88604 1.90341 -0.05492 3.08748 -1.49541 0.64327 2.68686 1.05453 -1.03878 -3.11317 -2.02091 2.16898 0.09458 3.13237 -0.00838 -0.07399 3.06845 1.03794 -3.10653 -1.10704 -3.13954 -1.00083 0.99866 -1.02232 1.11639 3.11587 1.05835 -1.03979 -3.12799 -1.05924 3.12581 1.03761 3.09118 0.99305 -1.09516 3.13225 1.05489 -1.06210 -1.04206 -3.11941 1.04678 1.06056 -1.01679 -3.13379 -1.52640 1.61649 2.65135 -0.48895 0.58614 -2.55415 3.13000 -0.03229 -0.01285 3.10805 -3.13175 0.02100 0.01111 -3.11933 0.00499 3.13718 -3.11579 0.01640 -0.00148 -3.13562 3.12893 -0.00521 0.00494 3.13568 -3.12723 0.00351 -0.00667 -3.13741 3.12746 -0.00328 -3.04554 -0.95709 1.15652 1.12362 -3.07112 -0.95751 -1.03196 1.05649 -3.11309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000013 0.002839 0.000728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.216295e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 15 16 16 16 11 15 11 4 11 25 5 6 7 8 17 18 19 20 21 22 23 24 9 10 12 26 13 27 14 28 14 29 30 16 31 32 33 34 35 1.4153 1.4879 1.2623 1.4913 1.3715 1.0213 1.5757 1.5516 1.5458 1.5194 1.1068 1.1052 1.1028 1.1048 1.105 1.1036 1.1059 1.1048 1.4205 1.4203 1.413 1.0965 1.4134 1.0975 1.4144 1.0962 1.4142 1.0962 1.0959 1.5321 1.1044 1.1022 1.1062 1.104 1.1035 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 11 4 4 11 3 3 3 5 5 6 4 4 4 8 8 17 4 4 4 19 19 20 4 4 4 22 22 23 5 5 9 8 8 12 8 8 13 1 1 2 9 9 14 10 10 14 12 12 13 1 1 1 16 16 31 15 15 15 33 33 34 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 11 25 25 5 6 7 6 7 7 8 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 9 10 10 12 26 26 13 27 27 2 3 3 14 28 28 14 29 29 13 30 30 16 31 32 31 32 32 33 34 35 34 35 35 115.4301 125.0069 118.6192 116.2744 110.8764 109.7698 106.1749 108.5662 111.4478 109.9902 115.5492 106.4966 106.7207 110.0519 110.2011 107.4511 110.6044 110.3519 110.1445 108.6172 108.6622 108.402 109.9959 110.5205 111.5312 107.8867 107.8987 108.8985 120.6952 121.1963 118.1084 120.9937 119.1926 119.8031 121.1399 119.3031 119.554 123.8123 108.9328 127.2548 120.244 119.7847 119.9691 120.0893 119.8841 120.0253 119.4202 120.3029 120.274 111.0988 108.674 103.6743 111.1022 111.9177 110.0945 109.9064 110.8481 110.6157 108.2834 108.0601 109.0504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 11 11 11 25 25 25 4 4 25 25 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 4 4 17 17 18 18 5 5 10 10 5 5 9 9 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 29 1 1 1 31 31 31 32 32 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 11 11 15 15 15 4 4 4 4 4 4 11 11 11 11 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 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 3 16 31 32 5 6 7 5 6 7 1 2 1 2 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 9 10 9 10 9 10 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 33 34 35 33 34 35 33 34 -3.1495 176.8932 -85.696 36.8348 153.93 60.4507 -59.496 -178.3446 -115.7795 124.2737 5.4252 179.4688 -0.4867 -4.2215 175.823 59.4256 -178.0325 -63.4792 -179.9117 -57.3699 57.1835 -58.6189 63.923 178.4763 60.6541 -59.5597 -179.2105 -60.6905 179.0956 59.4448 177.1253 56.9114 -62.7394 179.4604 60.4359 -60.8597 -59.7027 -178.7272 59.9771 60.7571 -58.2674 -179.5631 -87.4492 92.6247 151.9187 -28.0074 33.5939 -146.3322 179.3321 -1.8563 -0.7396 178.072 -179.4324 1.2015 0.6397 -178.7265 0.2867 179.7453 -178.5176 0.941 -0.0853 -179.6609 179.2793 -0.2963 0.2847 179.6631 -179.1729 0.2055 -0.3839 -179.7625 179.191 -0.1876 -174.4881 -54.8228 66.2699 64.3966 -175.9381 -54.8454 -59.1235 60.5417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,6,7,15,14,12,13,9,10,5,8,11,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1/rA:35OO1NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s8;s8;s1s2s3;s9;s10;s12s13;s1;s15;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295019 0.000000 2.245007 2.346553 0.000000 3.681712 2.964386 1.504606 0.000000 4.263699 3.162026 2.503528 1.554568 0.000000 4.302100 3.044428 2.468610 1.536032 2.520233 0.000000 4.647620 4.427229 2.443282 1.534987 2.555334 2.523840 0.000000 4.522969 4.017617 3.051104 2.563837 1.501179 3.885925 3.023359 0.000000 3.980383 3.900971 3.230658 3.374252 2.520976 4.716249 3.992771 1.404060 0.000000 5.776536 5.381432 4.145757 3.434747 2.520137 4.725099 3.307430 1.404446 2.424569 0.000000 1.390365 1.216864 1.384313 2.527267 3.069822 3.036028 3.767951 3.669909 3.479766 4.976760 0.000000 4.903150 5.194783 4.395826 4.614189 3.804377 6.034885 4.940564 2.427966 1.397030 2.795309 4.683244 0.000000 6.444630 6.379569 5.105590 4.659375 3.804194 6.042455 4.407931 2.428690 2.796039 1.397165 5.879548 2.418539 0.000000 6.075133 6.305880 5.212419 5.147083 4.309277 6.603461 5.117643 2.808112 2.424497 2.424050 5.761410 1.398504 1.398325 0.000000 1.462260 2.725211 3.605202 4.936381 5.319843 5.353948 6.044078 5.594343 4.866514 6.919336 2.426221 5.705770 7.529902 7.005984 0.000000 2.439138 3.120307 4.263303 5.426308 5.377821 6.007917 6.607617 5.417898 4.443194 6.743778 3.081240 5.120451 7.203920 6.504710 1.514638 0.000000 5.315068 3.987376 3.452143 2.180432 1.108322 2.694504 2.859554 2.154463 3.388013 2.661216 4.055557 4.545588 4.034577 4.807004 6.343139 6.392019 0.000000 4.005184 2.465045 2.733430 2.183135 1.115758 2.736980 3.506885 2.155841 2.687702 3.367655 2.758095 4.051172 4.529878 4.806228 4.807108 4.728551 1.758818 0.000000 4.092821 2.364588 2.741260 2.191944 2.762163 1.102766 3.492701 4.187683 4.820966 5.222881 2.770500 6.204576 6.521455 6.942192 4.891680 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AuxInfo=1/0/N:16,6,7,15,14,12,13,9,10,5,8,11,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1/rA:35OO1NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s8;s8;s1s2s3;s9;s10;s12s13;s1;s15;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363269 0.000000 2.268006 2.360256 0.000000 3.710843 2.999055 1.491251 0.000000 4.394123 3.194449 2.526160 1.575732 0.000000 4.345173 3.156449 2.489254 1.551560 2.539122 0.000000 4.632862 4.462988 2.428532 1.545834 2.579509 2.537087 0.000000 4.642718 3.971604 3.083575 2.618492 1.519365 3.937068 3.116757 0.000000 4.151712 3.791748 3.309463 3.450879 2.555298 4.776190 4.128754 1.420455 0.000000 5.852350 5.361179 4.161105 3.502468 2.561476 4.811519 3.405924 1.420281 2.436369 0.000000 1.415312 1.262348 1.371532 2.540001 3.140302 3.095932 3.759984 3.699157 3.511055 4.994084 0.000000 5.040763 5.070013 4.471146 4.705888 3.858361 6.116069 5.104382 2.466073 1.413039 2.817593 4.691042 0.000000 6.518246 6.334076 5.137106 4.745822 3.863924 6.145249 4.540503 2.468022 2.820795 1.413409 5.888088 2.442430 0.000000 6.171397 6.217304 5.269327 5.245677 4.376225 6.705894 5.281217 2.856897 2.451614 2.449883 5.765438 1.414372 1.414202 0.000000 1.487945 2.773213 3.635466 4.978346 5.443509 5.427700 6.052514 5.674835 4.952049 6.968122 2.454725 5.743415 7.556435 7.023687 0.000000 2.490491 3.361039 4.351463 5.596556 5.672135 6.272646 6.687518 5.579606 4.543140 6.841903 3.226512 5.075605 7.212143 6.441731 1.532092 0.000000 5.437009 4.079747 3.447677 2.167564 1.106781 2.699961 2.807525 2.164852 3.420358 2.695779 4.138157 4.599568 4.089360 4.872304 6.488037 6.746470 0.000000 4.195271 2.507131 2.761495 2.169430 1.105182 2.701369 3.504500 2.165547 2.711744 3.406064 2.867462 4.097906 4.589142 4.870340 4.994216 5.161201 1.783268 0.000000 4.154449 2.491104 2.754717 2.197224 2.783416 1.102800 3.501827 4.217634 4.841105 5.295148 2.842669 6.241217 6.601702 7.008687 4.982962 5.805289 3.061108 2.482659 0.000000 4.398677 3.649643 2.742988 2.195512 3.512801 1.104810 2.759137 4.789010 5.560136 5.603623 3.384336 6.849441 6.886530 7.433496 5.517578 6.572282 3.715880 3.725820 1.792958 0.000000 5.416113 4.073074 3.448749 2.193031 2.766851 1.105040 2.803653 4.202149 5.259913 4.851197 4.128003 6.570562 6.248650 6.996773 6.489512 7.256229 2.461319 3.041002 1.793650 1.792352 0.000000 5.653944 5.178227 3.400996 2.185046 2.817602 2.782899 1.103649 3.444288 4.683279 3.442857 4.658741 5.636693 4.656915 5.630865 7.033685 7.632870 2.595097 3.800312 3.805679 3.102825 2.594845 0.000000 4.668141 4.814305 2.679090 2.193407 3.543894 2.771454 1.105866 4.140962 5.009422 4.459932 3.989015 5.957767 5.504960 6.176779 6.117428 6.953742 3.801990 4.341761 3.775762 2.532560 3.149184 1.786250 0.000000 4.700602 4.854333 2.697300 2.205427 2.843780 3.512584 1.104843 2.797227 3.687994 2.841150 4.022749 4.417575 3.740745 4.443743 6.135778 6.589244 3.205717 3.840741 4.368286 3.783619 3.819518 1.785560 1.798635 0.000000 2.323128 3.221864 1.021305 2.173915 3.252852 3.268985 2.484158 3.473429 3.600730 4.340357 2.040664 4.522479 5.134662 5.214952 3.806078 4.525828 4.142252 3.660108 3.689956 3.298323 4.177431 3.575996 2.512036 2.468355 0.000000 3.445293 2.953053 3.063011 3.490118 2.753353 4.625990 4.483980 2.177028 1.096525 3.430814 2.836732 2.176982 3.917076 3.442949 4.035438 3.579450 3.747322 2.512216 4.469084 5.380920 5.255524 5.143485 5.250973 4.230386 3.497072 0.000000 6.490679 5.857361 4.547632 3.578125 2.765833 4.689766 3.219872 2.178909 3.432648 1.097537 5.521837 3.915040 2.175458 3.441043 7.684638 7.707693 2.484503 3.728736 5.308006 5.457980 4.501380 2.911115 4.271612 2.829149 4.757907 4.339792 0.000000 5.124204 5.362724 5.031932 5.501312 4.730808 6.870664 5.998858 3.454767 2.176498 3.913721 5.013118 1.096180 3.437453 2.179683 5.585611 4.672715 5.550249 4.800459 6.886957 7.564309 7.420069 6.619881 6.774092 5.318971 5.039262 2.502604 5.011132 0.000000 7.526053 7.375858 6.057995 5.561281 4.738241 6.916028 5.128373 3.456809 3.916900 2.177887 6.903548 3.437844 1.096162 2.180119 8.608227 8.279405 4.786406 5.534614 7.460386 7.623157 6.906681 5.085964 6.053283 4.296432 5.992284 5.013101 2.500930 4.346425 0.000000 6.983787 7.194813 6.254101 6.307414 5.472119 7.785427 6.261931 3.952789 3.445666 3.444330 6.714357 2.183028 2.182565 1.095895 7.761744 7.057445 5.947901 5.945388 8.091739 8.485384 8.080687 6.607891 7.110854 5.354351 6.111471 4.348850 4.346888 2.514912 2.515184 0.000000 2.118009 2.430715 3.884201 5.049435 5.491703 5.199448 6.284741 5.969396 5.379704 7.333712 2.566477 6.333830 8.064797 7.631555 1.104392 2.187547 6.455702 4.883773 4.568954 5.299004 6.231328 7.182923 6.352504 6.540090 4.281812 4.394537 7.971059 6.248663 9.131775 8.441038 0.000000 2.050452 3.762057 4.296679 5.718646 6.357052 6.140499 6.637044 6.560130 5.842139 7.788173 3.285131 6.527413 8.320066 7.759201 1.102243 2.196126 7.399687 5.995630 5.772490 6.060394 7.233295 7.667616 6.546292 6.693841 4.262498 4.996553 8.494351 6.314370 9.339607 8.434419 1.808613 0.000000 3.443575 4.165178 5.399759 6.629251 6.671785 7.196198 7.764814 6.604133 5.524840 7.875003 4.202814 5.980563 8.206899 7.364206 2.173729 1.106203 7.723570 6.071078 6.633199 7.474214 8.178436 8.701526 8.006995 7.692303 5.591696 4.534667 8.754422 5.459434 9.274144 7.914423 2.556651 2.533585 0.000000 2.719556 4.044912 4.494880 5.791406 5.873070 6.685221 6.683941 5.527093 4.385745 6.653117 3.624921 4.652512 6.837789 5.952854 2.184054 1.104013 6.973448 5.537397 6.376825 6.966778 7.661855 7.668164 6.949795 6.412252 4.450537 3.595271 7.581167 4.139075 7.862094 6.453751 3.105046 2.555655 1.791309 0.000000 2.805915 2.898212 4.166798 5.201625 5.008176 5.885443 6.404964 4.909399 3.855682 6.211962 3.044840 4.481103 6.623739 5.885287 2.180760 1.103542 6.043620 4.389901 5.357352 6.357822 6.780188 7.255974 6.827533 6.329273 4.530386 2.812075 7.082547 4.138115 7.711150 6.558033 2.505445 3.108477 1.788403 1.797768 0.000000 0.6587720 0.3845458 0.2729803 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8372 LenP2D= 27439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.03D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 197 197 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.683010296189 -710.727864783468 -0.044854487279 -710.951442618231 -0.223577834763 -710.054562830494 0.896879787737 -710.968018652442 -0.913455821948 -711.065072298027 -0.097053645585 -711.065944054407 -0.000871756380 -711.066028038422 -0.000083984015 -711.066039613966 -0.000011575544 -711.066182199814 -0.000142585848 -711.066181850659 0.000000349155 -711.066182522142 -0.000000671484 -711.066182546097 -0.000000023955 -711.066182574905 -0.000000028808 -711.066182575725 -0.000000000820 -711.066182575746 -0.000000000021 -711.066182575741 0.000000000005 -711.066182576 17 7.081241315312e+02 -3.932967883144e+03 1.375873393651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83715584e-01 -4.87171341e-03 6.48840181e-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 8 8 7 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 0.004318268 0.000161696 0.017768659 -0.011230243 -0.007516035 -0.062631382 0.005821939 -0.004202782 -0.012071811 -0.009872442 0.000700697 0.004402892 -0.002917884 0.000171986 -0.015672950 -0.007787953 -0.002336830 -0.006201824 0.002526085 -0.000228047 0.002577311 -0.002954454 -0.007053760 -0.007719457 -0.005270495 0.001400190 0.000025399 0.002250081 -0.001413349 0.000060490 0.019014394 -0.003880348 0.060269294 -0.004841149 0.009694499 0.002460133 0.011085710 -0.001815881 0.003027382 0.004808723 0.007584067 0.004046286 -0.005281620 -0.000963079 0.008035099 0.002407256 0.005479823 -0.009235478 0.000575828 -0.001908949 0.003750594 0.001189011 -0.002709531 0.006111404 0.001194912 0.001668969 -0.000243154 -0.001575461 -0.002470528 0.006256822 0.007290719 -0.003585631 -0.002522358 0.002951758 -0.002858340 -0.003784796 -0.005484809 -0.002979674 0.002484382 0.001189209 0.004422187 0.001806363 -0.002668599 0.001933868 0.000204181 -0.003537347 0.000411413 -0.002219783 0.002056828 -0.005526512 -0.001849876 -0.001959526 0.004657063 0.000777274 0.005096070 -0.000421613 0.001202209 0.003147348 0.004410891 0.002153530 -0.002030914 0.002439764 -0.000852668 -0.004763186 0.002916501 -0.005802528 -0.005611483 0.003437290 -0.000871248 0.001588708 0.002265826 0.005470088 -0.000725284 -0.001885841 -0.001210477 0.062631382 0.009984163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.075658256973 -711.075681934259 -0.000023677286 -711.075681876361 0.000000057898 -711.075682023123 -0.000000146762 -711.075682037969 -0.000000014846 -711.075682042575 -0.000000004606 -711.075682042965 -0.000000000390 -711.075682043002 -0.000000000037 -711.075682043004 -0.000000000002 -711.075682043 9 7.074371587549e+02 -3.903340263635e+03 1.361500744025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788321 -18.738002 -14.021523 -10.035504 -9.958977 -9.948327 -9.910005 -9.903297 -9.902372 -9.902051 -9.900899 -9.898202 -9.894042 -9.893192 -9.888185 -9.880739 -0.994729 -0.914492 -0.850785 -0.773064 -0.731197 -0.688646 -0.679024 -0.669223 -0.628824 -0.610300 -0.588868 -0.541823 -0.537181 -0.526670 -0.504549 -0.474306 -0.455980 -0.428226 -0.416909 -0.409055 -0.405554 -0.398378 -0.391346 -0.381259 -0.372363 -0.368492 -0.357307 -0.348068 -0.341645 -0.336448 -0.333024 -0.327106 -0.322390 -0.318992 -0.312238 -0.297099 -0.290476 -0.288383 -0.285351 -0.239251 -0.223741 -0.220447 -0.217541 -0.209257 -0.034315 -0.033697 -0.001463 0.054678 0.070269 0.079090 0.090107 0.096516 0.101064 0.107409 0.118525 0.123874 0.127367 0.131515 0.138095 0.138957 0.141232 0.151484 0.155368 0.159742 0.168090 0.173289 0.179978 0.186935 0.190498 0.196817 0.199835 0.204562 0.208603 0.209462 0.219485 0.234949 0.246231 0.258566 0.264371 0.267817 0.281604 0.282621 0.290258 0.292244 0.297959 0.301509 0.312367 0.314430 0.318297 0.331209 0.341136 0.343968 0.351753 0.355601 0.366919 0.376626 0.381346 0.387255 0.394762 0.399653 0.410544 0.414111 0.418193 0.423127 0.434153 0.444074 0.449400 0.470085 0.486945 0.498783 0.514300 0.523793 0.527827 0.551537 0.578063 0.588383 0.614189 0.617593 0.635194 0.651950 0.657308 0.667371 0.706186 0.742969 0.748045 0.777936 0.783803 0.808314 0.831673 0.844721 0.845654 0.856589 0.881952 0.912332 0.919919 0.925843 0.937615 0.952279 0.977103 1.000776 1.005415 1.023336 1.039627 1.043726 1.075431 1.085836 1.098393 1.102917 1.122053 1.147268 1.156745 1.172786 1.180231 1.190078 1.201602 1.233094 1.263009 1.281508 1.296396 1.314856 1.371727 1.410269 1.504873 1.512109 1.727155 1.753179 22.330827 22.386069 22.496934 22.516731 22.563386 22.573685 22.618859 22.634552 22.645346 22.660677 22.687283 22.697207 22.789512 31.523123 41.531033 41.572827 29.116382 29.117457 22.044951 15.958912 15.962460 15.959869 15.955545 15.955886 15.955883 15.956146 15.954858 15.954509 15.955780 15.955548 15.956881 15.955819 2.405364 2.761074 1.968877 1.487735 1.506744 1.551769 1.552691 1.603226 1.343666 1.472340 1.628325 1.451722 1.557207 1.505066 1.472873 1.594851 1.060945 1.212754 1.250852 1.290937 1.213433 1.223692 1.368860 1.820156 1.376495 1.225012 1.276379 1.171538 1.206206 1.368837 1.218142 1.193047 1.212973 1.350355 1.165836 1.244966 1.356440 1.735166 1.543845 2.329535 1.300083 2.194162 1.599319 1.628200 1.405719 1.392221 2.358309 1.933672 1.558928 1.175634 1.389102 1.296126 1.150862 1.149864 1.289050 1.205209 1.650406 0.978236 1.350116 1.164590 1.187913 1.214237 1.095481 1.282746 1.128585 1.340828 1.377207 1.291463 1.300270 1.156158 1.134196 1.418860 1.435807 1.295357 1.310232 1.412740 1.340937 1.218932 1.270039 1.343946 1.485525 1.638395 1.580717 1.435854 1.412093 1.946705 1.527782 1.403429 1.788670 1.743526 1.663767 1.798311 1.509848 1.806364 1.831133 1.945880 1.903690 1.668507 2.204488 2.220047 2.124561 1.817418 1.811822 1.874939 1.977519 2.064734 2.192065 2.427635 2.062691 2.037127 1.827021 1.911916 2.469055 2.241042 2.343957 2.069136 2.798142 2.392029 2.252504 2.227702 2.035173 2.054463 2.194425 2.539398 2.594368 2.558170 2.605312 2.517285 2.698005 2.645823 2.983979 2.873400 2.834888 2.925229 2.973730 2.861070 2.911696 2.947601 3.062413 2.668422 2.981660 2.899214 2.893783 2.860050 2.651240 2.630231 2.661289 2.631323 2.666485 2.721894 2.729513 2.628594 2.800327 2.808902 2.706612 2.940875 2.701134 2.890333 2.780843 3.019743 2.815360 2.825376 3.412007 3.410113 5.113304 5.283469 57.408383 57.395321 57.407536 57.416589 57.406109 57.407889 57.380742 57.383366 57.398706 57.391275 57.396893 57.390296 57.382399 80.072221 105.846707 105.842337 7.074371587549D+02 PT2191.200S 2018-04-17T16:16:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N 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 -0.296622 -0.265574 -0.430686 0.359973 -0.637141 -0.745829 -0.795734 0.510311 -0.386433 -0.421171 0.279443 -0.248834 -0.245884 -0.250301 -0.255894 -0.690229 0.211464 0.258708 0.269427 0.223899 0.211408 0.222896 0.234600 0.246728 0.324702 0.245681 0.239185 0.227648 0.227668 0.231460 0.226257 0.216858 0.219697 0.223017 0.259304 0.00000 -9.94833 -9.91001 -9.90330 -9.90237 -9.90205 -9.90090 -9.89820 -9.89404 -9.89319 -9.88819 -9.88074 -0.99473 -0.91449 -0.85078 -0.77306 -0.73120 -0.68865 -0.67902 -0.66922 -0.62882 -0.61030 -0.58887 -0.54182 -0.53718 -0.52667 -0.50455 -0.47431 -0.45598 -0.42823 -0.41691 -0.40906 -0.40555 -0.39838 -0.39135 -0.38126 -0.37236 -0.36849 -0.35731 -0.34807 -0.34165 -0.33645 -0.33302 -0.32711 -0.32239 -0.31899 -0.31224 -0.29710 -0.29048 -0.28838 -0.28535 -0.23925 -0.22374 -0.22045 -0.21754 -0.20926 -0.03432 -0.03370 -0.00146 0.05468 0.07027 0.07909 0.09011 0.09652 0.10106 0.10741 0.11853 0.12387 0.12737 0.13152 0.13809 0.13896 0.14123 0.15148 0.15537 0.15974 0.16809 0.17329 0.17998 0.18694 0.19050 0.19682 0.19983 0.20456 0.20860 0.20946 0.21948 0.23495 0.24623 0.25857 0.26437 0.26782 0.28160 0.28262 0.29026 0.29224 0.29796 0.30151 0.31237 0.31443 0.31830 0.33121 0.34114 0.34397 0.35175 0.35560 0.36692 0.37663 0.38135 0.38725 0.39476 0.39965 0.41054 0.41411 0.41819 0.42313 0.43415 0.44407 0.44940 0.47009 0.48694 0.49878 0.51430 0.52379 0.52783 0.55154 0.57806 0.58838 0.61419 0.61759 0.63519 0.65195 0.65731 0.66737 0.70619 0.74297 0.74805 0.77794 0.78380 0.80831 0.83167 0.84472 0.84565 0.85659 0.88195 0.91233 0.91992 0.92584 0.93762 0.95228 0.97710 1.00078 1.00542 1.02334 1.03963 1.04373 1.07543 1.08584 1.09839 1.10292 1.12205 1.14727 1.15675 1.17279 1.18023 1.19008 1.20160 1.23309 1.26301 1.28151 1.29640 1.31486 1.37173 1.41027 1.50487 1.51211 1.72715 1.75318 22.33083 22.38607 22.49693 22.51673 22.56339 22.57369 22.61886 22.63455 22.64535 22.66068 22.68728 22.69721 22.78951 31.52312 41.53103 41.57283 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 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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 H 1S|2S|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 1.13238 0.85934 0.94699 0.89629 1.09728 1.15999 1.16216 0.30018 0.36696 0.38973 1.13250 0.85920 0.96905 0.86220 1.20452 1.15965 1.02409 0.42506 0.43070 0.23816 1.15912 0.83115 0.81803 0.73891 1.03375 1.10296 0.98400 0.24143 0.33705 0.16769 1.17449 0.81404 0.73931 0.45837 0.81148 0.83197 0.86643 0.00674 -0.01753 -0.01436 1.17426 0.81409 0.71881 0.71699 0.90663 0.88497 0.88765 0.20214 0.13564 0.16323 1.17424 0.81426 0.72440 0.70341 0.91417 0.87832 0.91865 0.19519 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0.51640 0.25953 0.51648 0.26016 0.51614 0.25699 0.51010 0.25431 0.51649 0.26492 0.50734 0.27860 0.50871 0.26744 0.50869 0.24919 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 O O N 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 -0.311295 -0.305133 -0.414073 0.329063 -0.604420 -0.711537 -0.774744 0.500261 -0.377267 -0.412488 0.283518 -0.241856 -0.240556 -0.245670 -0.254648 -0.662562 0.203247 0.258712 0.264113 0.216385 0.206428 0.220325 0.225360 0.246082 0.328731 0.237347 0.228131 0.224076 0.223363 0.226877 0.235589 0.218590 0.214068 0.223856 0.242126 0.00000 2.30907329e-01 -1.05506096e-01 7.64390462e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5869 -0.2682 1.9429 2.0472 -90.3250 -87.3473 -101.1012 -6.9702 -0.8855 -0.1620 2.5995 5.5772 -8.1767 -6.9702 -0.8855 -0.1620 20.1748 20.9367 -19.2658 12.5154 25.5458 10.5156 14.8013 -1.1499 -2.5932 10.5859 -2961.9558 -1882.1793 -432.5324 -109.7033 -19.7570 -20.4470 -24.7540 -73.0961 -53.3355 -810.1993 -657.0974 -397.2035 12.6142 -7.7514 -12.5320 0 -711.075682 3.707E-9 1.892E-5 1.9326795,4.1464748,-6.0791543,-5.1821883,-0.6583694,-0.1204072 C01 [X(C13H19N1O2)] 0.2309073 -0.1055061 0.7643905 @ -0.000020622 -0.000006165 0.000043755 0.000008069 -0.000016516 -0.000092175 -0.000000878 -0.000020523 -0.000055666 0.000007094 0.000011438 -0.000035399 -0.000054535 -0.000019078 0.000021716 -0.000026407 0.000013911 -0.000022048 0.000019876 -0.000004452 0.000026873 0.000012178 0.000002262 -0.000001793 0.000022925 0.000003274 0.000005298 -0.000014090 0.000019753 0.000012351 0.000063088 -0.000010730 0.000072923 -0.000005673 -0.000006838 -0.000006362 -0.000004907 0.000002948 0.000003876 0.000003806 -0.000016920 -0.000000456 0.000015514 0.000006618 -0.000015221 0.000026151 0.000019044 -0.000016332 0.000008268 -0.000000245 0.000000007 -0.000005811 0.000016041 0.000008243 -0.000001883 -0.000000716 0.000006176 0.000004258 0.000003046 -0.000003342 0.000004315 0.000004152 0.000005830 -0.000003230 0.000000373 0.000001278 -0.000002858 -0.000000819 -0.000006427 -0.000000405 0.000000707 -0.000001795 -0.000000386 0.000009460 0.000014779 -0.000006778 -0.000004679 0.000002803 0.000001545 -0.000002133 -0.000002988 0.000003463 -0.000005417 0.000005298 -0.000004336 -0.000001205 -0.000000183 0.000001110 -0.000002388 0.000002352 -0.000007732 0.000008254 0.000007852 -0.000010963 0.000003446 0.000003323 -0.000008388 -0.000002552 0.000001119 -0.000009988 -0.000001759 0.000004607 -0.000011791 -0.000001593 0.000009728 202.1445999999999 AuxInfo=1/0/N:16,6,7,15,14,12,13,9,10,5,8,11,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1/rA:35OO1NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s8;s8;s1s2s3;s9;s10;s12s13;s1;s15;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000296359 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,6,7,15,14,12,13,9,10,5,8,11,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1/rA:35OO1NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s8;s8;s1s2s3;s9;s10;s12s13;s1;s15;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18850.inp" -scrdir="/scratch/" chk=000296359-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 000296359 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000141 0.000040 0.049449 0.014766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.008460e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1123.3266997420 198 460 198 60 60 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 35 35 35 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 0 202.1445999999999 AuxInfo=1/0/N:16,6,7,15,14,12,13,9,10,5,8,11,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1/rA:35OO1NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s8;s8;s1s2s3;s9;s10;s12s13;s1;s15;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363269 0.000000 2.268006 2.360255 0.000000 3.710843 2.999056 1.491251 0.000000 4.394123 3.194449 2.526160 1.575732 0.000000 4.345173 3.156449 2.489254 1.551560 2.539122 0.000000 4.632863 4.462988 2.428532 1.545834 2.579509 2.537087 0.000000 4.642718 3.971603 3.083575 2.618492 1.519366 3.937068 3.116757 0.000000 4.151712 3.791748 3.309462 3.450879 2.555299 4.776190 4.128753 1.420455 0.000000 5.852351 5.361180 4.161106 3.502468 2.561477 4.811520 3.405924 1.420281 2.436369 0.000000 1.415312 1.262348 1.371531 2.540000 3.140302 3.095931 3.759984 3.699157 3.511055 4.994084 0.000000 5.040763 5.070013 4.471146 4.705887 3.858361 6.116069 5.104381 2.466073 1.413038 2.817593 4.691043 0.000000 6.518247 6.334076 5.137106 4.745821 3.863924 6.145249 4.540503 2.468022 2.820796 1.413408 5.888088 2.442430 0.000000 6.171398 6.217304 5.269327 5.245678 4.376226 6.705895 5.281217 2.856898 2.451615 2.449883 5.765439 1.414373 1.414203 0.000000 1.487944 2.773213 3.635465 4.978345 5.443508 5.427700 6.052514 5.674834 4.952048 6.968121 2.454725 5.743415 7.556434 7.023687 0.000000 2.490490 3.361039 4.351463 5.596555 5.672135 6.272646 6.687517 5.579605 4.543139 6.841903 3.226512 5.075604 7.212142 6.441731 1.532092 0.000000 5.437010 4.079748 3.447678 2.167565 1.106781 2.699961 2.807524 2.164852 3.420358 2.695780 4.138158 4.599568 4.089360 4.872304 6.488037 6.746470 0.000000 4.195270 2.507130 2.761495 2.169429 1.105182 2.701369 3.504499 2.165547 2.711745 3.406064 2.867462 4.097906 4.589143 4.870341 4.994215 5.161200 1.783269 0.000000 4.154449 2.491104 2.754717 2.197224 2.783416 1.102799 3.501826 4.217634 4.841105 5.295148 2.842669 6.241216 6.601702 7.008688 4.982961 5.805289 3.061108 2.482658 0.000000 4.398677 3.649644 2.742988 2.195512 3.512800 1.104810 2.759137 4.789010 5.560136 5.603623 3.384335 6.849440 6.886530 7.433497 5.517577 6.572282 3.715880 3.725820 1.792958 0.000000 5.416113 4.073074 3.448749 2.193031 2.766850 1.105040 2.803652 4.202149 5.259913 4.851197 4.128002 6.570561 6.248649 6.996773 6.489512 7.256229 2.461319 3.041001 1.793650 1.792353 0.000000 5.653944 5.178227 3.400996 2.185046 2.817602 2.782899 1.103648 3.444288 4.683279 3.442857 4.658740 5.636692 4.656914 5.630865 7.033684 7.632869 2.595096 3.800311 3.805678 3.102825 2.594845 0.000000 4.668142 4.814305 2.679090 2.193407 3.543895 2.771455 1.105866 4.140962 5.009422 4.459933 3.989015 5.957766 5.504960 6.176780 6.117428 6.953741 3.801990 4.341760 3.775762 2.532560 3.149185 1.786250 0.000000 4.700603 4.854333 2.697300 2.205427 2.843780 3.512584 1.104843 2.797227 3.687994 2.841150 4.022749 4.417575 3.740745 4.443743 6.135777 6.589244 3.205717 3.840741 4.368286 3.783618 3.819517 1.785559 1.798635 0.000000 2.323129 3.221864 1.021305 2.173914 3.252852 3.268985 2.484158 3.473428 3.600729 4.340357 2.040663 4.522479 5.134662 5.214953 3.806077 4.525827 4.142252 3.660107 3.689955 3.298322 4.177431 3.575995 2.512035 2.468355 0.000000 3.445293 2.953052 3.063010 3.490117 2.753353 4.625990 4.483979 2.177028 1.096525 3.430814 2.836733 2.176981 3.917076 3.442950 4.035438 3.579450 3.747323 2.512216 4.469084 5.380920 5.255524 5.143484 5.250973 4.230386 3.497072 0.000000 6.490680 5.857361 4.547632 3.578125 2.765834 4.689767 3.219872 2.178909 3.432648 1.097537 5.521838 3.915039 2.175457 3.441043 7.684638 7.707692 2.484503 3.728736 5.308006 5.457981 4.501381 2.911116 4.271612 2.829150 4.757907 4.339792 0.000000 5.124204 5.362724 5.031932 5.501312 4.730809 6.870664 5.998858 3.454767 2.176498 3.913721 5.013118 1.096181 3.437454 2.179683 5.585610 4.672714 5.550249 4.800460 6.886957 7.564309 7.420069 6.619880 6.774092 5.318971 5.039262 2.502604 5.011132 0.000000 7.526053 7.375858 6.057995 5.561280 4.738241 6.916028 5.128373 3.456809 3.916900 2.177886 6.903548 3.437843 1.096162 2.180118 8.608226 8.279404 4.786405 5.534614 7.460386 7.623156 6.906680 5.085964 6.053283 4.296432 5.992284 5.013101 2.500930 4.346425 0.000000 6.983787 7.194813 6.254101 6.307414 5.472119 7.785427 6.261930 3.952789 3.445666 3.444329 6.714357 2.183028 2.182565 1.095894 7.761743 7.057444 5.947901 5.945388 8.091739 8.485384 8.080687 6.607891 7.110853 5.354351 6.111471 4.348849 4.346888 2.514912 2.515184 0.000000 2.118008 2.430715 3.884200 5.049435 5.491703 5.199447 6.284741 5.969396 5.379704 7.333712 2.566477 6.333830 8.064798 7.631556 1.104392 2.187547 6.455702 4.883772 4.568954 5.299003 6.231328 7.182922 6.352504 6.540090 4.281811 4.394537 7.971060 6.248663 9.131775 8.441038 0.000000 2.050452 3.762057 4.296679 5.718645 6.357052 6.140498 6.637044 6.560130 5.842139 7.788173 3.285131 6.527413 8.320066 7.759202 1.102243 2.196126 7.399687 5.995630 5.772490 6.060394 7.233295 7.667615 6.546291 6.693841 4.262498 4.996553 8.494351 6.314370 9.339607 8.434419 1.808613 0.000000 3.443574 4.165178 5.399758 6.629251 6.671785 7.196198 7.764813 6.604132 5.524839 7.875003 4.202814 5.980563 8.206899 7.364207 2.173730 1.106203 7.723570 6.071078 6.633199 7.474214 8.178436 8.701525 8.006994 7.692303 5.591696 4.534667 8.754422 5.459433 9.274143 7.914423 2.556652 2.533585 0.000000 2.719555 4.044911 4.494879 5.791405 5.873070 6.685220 6.683940 5.527092 4.385744 6.653117 3.624921 4.652511 6.837789 5.952854 2.184054 1.104013 6.973448 5.537397 6.376824 6.966777 7.661855 7.668163 6.949794 6.412251 4.450537 3.595271 7.581167 4.139074 7.862093 6.453750 3.105046 2.555655 1.791310 0.000000 2.805914 2.898211 4.166797 5.201624 5.008176 5.885442 6.404963 4.909399 3.855682 6.211961 3.044840 4.481103 6.623740 5.885287 2.180759 1.103542 6.043620 4.389900 5.357352 6.357822 6.780187 7.255973 6.827533 6.329273 4.530385 2.812075 7.082547 4.138115 7.711150 6.558033 2.505445 3.108477 1.788403 1.797768 0.000000 C13H19NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,6,7,15,14,12,13,9,10,5,8,11,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1/rA:35OO1NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s8;s8;s1s2s3;s9;s10;s12s13;s1;s15;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6587721 0.3845458 0.2729803 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8372 LenP2D= 27439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.03D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 197 197 197 197 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.701873594702 -710.696730427523 0.005143167178 -710.927446268007 -0.230715840484 -710.162207372817 0.765238895190 -711.012237488469 -0.850030115652 -711.073631066533 -0.061393578064 -711.075498603885 -0.001867537352 -711.075653214055 -0.000154610171 -711.075662635440 -0.000009421384 -711.075702809529 -0.000040174089 -711.075702334335 0.000000475194 -711.075703192760 -0.000000858425 -711.075703213423 -0.000000020662 -711.075703258589 -0.000000045166 -711.075703259356 -0.000000000767 -711.075703259440 -0.000000000084 -711.075703259411 0.000000000029 -711.075703259 17 7.074370575420e+02 -3.903340227971e+03 1.361500767428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024977. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 2.35D+02 6.57D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 6.51D+01 3.21D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 1.48D-01 4.11D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 4.31D-05 5.52D-04. 56 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 4.33D-09 7.11D-06. 3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 4.43D-13 5.69D-08. 3 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 2.71D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 482 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.946 -4.837 169.241 -12.808 -7.138 107.542 282.579 -18.188 284.831 -38.433 -21.682 204.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2352.800S 2018-04-17T16:26:34.000+02:00 -18.78832 -18.73800 -14.02151 -10.03549 -9.95897 -9.94833 -9.91002 -9.90331 -9.90238 -9.90206 -9.90091 -9.89820 -9.89405 -9.89319 -9.88818 -9.88074 -0.99472 -0.91449 -0.85078 -0.77307 -0.73120 -0.68865 -0.67902 -0.66923 -0.62882 -0.61030 -0.58887 -0.54183 -0.53718 -0.52667 -0.50454 -0.47430 -0.45598 -0.42822 -0.41691 -0.40906 -0.40556 -0.39838 -0.39135 -0.38126 -0.37236 -0.36850 -0.35730 -0.34807 -0.34165 -0.33645 -0.33303 -0.32711 -0.32239 -0.31899 -0.31224 -0.29710 -0.29048 -0.28838 -0.28535 -0.23925 -0.22374 -0.22044 -0.21754 -0.20926 -0.03433 -0.03370 -0.00146 0.05468 0.07027 0.07909 0.09010 0.09652 0.10106 0.10740 0.11853 0.12387 0.12737 0.13151 0.13809 0.13895 0.14123 0.15148 0.15537 0.15974 0.16809 0.17329 0.17998 0.18693 0.19050 0.19682 0.19983 0.20456 0.20860 0.20946 0.21949 0.23495 0.24622 0.25857 0.26437 0.26782 0.28160 0.28262 0.29023 0.29224 0.29793 0.30152 0.31235 0.31442 0.31830 0.33122 0.34111 0.34396 0.35176 0.35559 0.36692 0.37663 0.38135 0.38724 0.39476 0.39963 0.41054 0.41405 0.41819 0.42310 0.43415 0.44405 0.44940 0.47008 0.48693 0.49879 0.51430 0.52380 0.52784 0.55156 0.57805 0.58837 0.61419 0.61760 0.63522 0.65198 0.65733 0.66740 0.70619 0.74298 0.74805 0.77794 0.78381 0.80832 0.83167 0.84472 0.84565 0.85659 0.88196 0.91233 0.91992 0.92585 0.93761 0.95227 0.97710 1.00078 1.00543 1.02333 1.03962 1.04372 1.07543 1.08583 1.09837 1.10290 1.12205 1.14727 1.15675 1.17278 1.18022 1.19008 1.20160 1.23310 1.26300 1.28151 1.29640 1.31486 1.37172 1.41026 1.50488 1.51211 1.72717 1.75319 22.33082 22.38608 22.49693 22.51673 22.56338 22.57368 22.61886 22.63455 22.64534 22.66067 22.68728 22.69720 22.78951 31.52313 41.53104 41.57283 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 O O N 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 -0.311320 -0.305184 -0.413983 0.328919 -0.604356 -0.711554 -0.774645 0.499962 -0.377001 -0.412529 0.283628 -0.241922 -0.240521 -0.245679 -0.254599 -0.662634 0.203252 0.258744 0.264127 0.216376 0.206436 0.220305 0.225335 0.246070 0.328722 0.237313 0.228159 0.224107 0.223343 0.226885 0.235569 0.218586 0.214081 0.223868 0.242140 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 O O N C C C C C C C C C C C C C -0.311320 -0.305184 -0.085260 0.328919 -0.142360 -0.024615 -0.082936 0.499962 -0.139688 -0.184369 0.283628 -0.017816 -0.017178 -0.018794 0.199555 0.017455 0.00000 -2.60543647e-01 6.25604647e-02 7.59542053e-01 1.71945950e+02 -4.83710992e+00 1.69241070e+02 -1.28080125e+01 -7.13777681e+00 1.07541915e+02 -5.6030 -0.0008 -0.0006 -0.0005 7.2174 9.5051 27.3555 35.4401 49.4841 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4418 35.3023 49.4209 74.7840 77.8163 98.0835 123.0844 141.5721 206.6932 212.2789 237.4519 240.2083 270.7091 273.9551 315.7351 319.4979 374.0359 380.4704 407.8425 412.2286 457.5230 485.7173 521.4424 529.8327 606.5499 618.5359 654.5063 704.6461 710.3060 729.5722 788.5206 801.1247 817.6599 841.4398 857.8822 886.0731 902.8765 925.2378 934.2853 958.9759 978.9888 988.0909 990.4783 995.1559 1015.4752 1028.3069 1049.6758 1078.5783 1094.3156 1138.9745 1152.8365 1165.3641 1171.3003 1189.1824 1196.5402 1218.5198 1229.9610 1271.4060 1281.8517 1320.7493 1331.0861 1356.3716 1377.0359 1382.8341 1386.8086 1395.2593 1440.1633 1453.3816 1458.0462 1461.3723 1467.5513 1474.9884 1477.5104 1481.3970 1484.0460 1485.9534 1496.6910 1591.1602 1613.9839 1658.7909 2981.4853 2987.0159 2988.4740 2997.5896 3025.2934 3060.5441 3075.7984 3082.9879 3083.9450 3085.9365 3091.6561 3101.6259 3111.5736 3112.6291 3120.1013 3132.7887 3142.5442 3160.5931 3555.4825 4.1545 3.2710 3.3708 5.0642 4.3660 3.9970 3.6281 2.6426 1.0771 1.4166 2.7863 1.6130 1.5322 3.1010 2.8875 3.2000 2.3566 3.0494 2.8660 2.6610 3.3879 2.9376 2.5989 1.2214 4.2904 6.2581 4.5874 4.8723 2.6321 2.0416 2.7158 1.2068 3.5780 3.0430 1.2511 1.8583 3.2161 1.4851 1.5701 1.8654 1.3915 2.2894 4.3493 1.3610 1.3896 2.1641 4.4812 1.6020 2.1214 1.3832 1.7035 2.2839 1.0540 1.1397 2.3426 2.4656 3.0293 1.9747 1.1109 1.5794 1.2720 1.2497 1.1996 7.0013 1.2389 1.2304 2.1146 1.1227 1.0887 1.0486 1.1544 1.1206 1.0830 1.2268 1.8625 1.2375 1.1212 5.9561 6.1222 8.3593 1.0357 1.0363 1.0357 1.0597 1.0593 1.1016 1.1002 1.0997 1.0978 1.1026 1.0989 1.1000 1.0867 1.1060 1.0859 1.0915 1.0961 1.1015 1.0771 0.0017 0.0024 0.0049 0.0167 0.0156 0.0227 0.0324 0.0312 0.0271 0.0376 0.0926 0.0548 0.0662 0.1371 0.1696 0.1925 0.1943 0.2601 0.2809 0.2664 0.4178 0.4083 0.4163 0.2020 0.9300 1.4107 1.1578 1.4254 0.7824 0.6403 0.9949 0.4563 1.4094 1.2694 0.5425 0.8596 1.5447 0.7491 0.8075 1.0107 0.7858 1.3169 2.5140 0.7941 0.8443 1.3482 2.9091 1.0980 1.4967 1.0573 1.3339 1.8275 0.8520 0.9496 1.9761 2.1569 2.7001 1.8807 1.0754 1.6233 1.3278 1.3546 1.3402 7.8880 1.4039 1.4112 2.5841 1.3973 1.3637 1.3194 1.4648 1.4364 1.3929 1.5863 2.4168 1.6099 1.4798 8.8846 9.3963 13.5520 5.4245 5.4477 5.4499 5.6100 5.7121 6.0794 6.1324 6.1582 6.1518 6.1862 6.1885 6.2347 6.1992 6.3135 6.2287 6.3114 6.3776 6.4827 8.0226 0.0368 1.9250 0.2719 6.5128 2.5766 0.8225 0.9316 1.2273 0.8809 2.3319 1.1544 0.5499 1.8992 0.9085 13.3838 7.7629 2.9667 2.2223 0.3875 2.6813 4.4264 2.6568 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