Gaussian 09 GINC-KIMIK2070 CBGUSER 000058379 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:14,10,11,12,7,8,9,15,13,4,5,6,3,2,1/E:(2,3,4)(5,6,7)(10,11,12)/CRV:8.3,15.1/rA:36O1NCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s2s3;s13;s1s2;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31264.inp" -scrdir="/scratch/" chk=000058379.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000058379 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 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 1 1 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 1.0078250 1.0078250 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 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 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 13 15 35 7 8 9 13 7 10 11 16 8 10 12 17 9 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 14 31 32 33 34 36 1.2242 1.4603 1.3685 1.0153 1.5471 1.547 1.5471 1.531 1.5388 1.5377 1.5377 1.0958 1.5387 1.5377 1.5378 1.0957 1.5388 1.5376 1.5377 1.0958 1.0959 1.095 1.0977 1.0966 1.0947 1.0975 1.097 1.0969 1.0969 1.097 1.0969 1.0969 1.524 1.0972 1.098 1.0933 1.0919 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 13 13 15 7 7 7 8 8 9 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 19 3 3 3 5 5 21 3 3 3 6 6 23 4 4 4 5 5 25 4 4 4 6 6 27 5 5 5 6 6 29 2 2 2 3 3 14 13 13 13 32 32 33 1 1 2 2 2 2 3 3 3 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 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 13 13 13 14 14 14 14 14 14 15 15 15 15 35 35 8 9 13 9 13 13 10 11 16 11 16 16 10 12 17 12 17 17 11 12 18 12 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 6 29 30 29 30 30 3 14 31 14 31 31 32 33 34 33 34 34 2 36 36 122.784 118.9553 118.2013 108.6318 108.6301 110.3004 108.6224 110.3043 110.3004 109.2197 109.2135 109.7657 109.2433 109.6855 109.6963 109.2133 109.2199 109.7293 109.24 109.7281 109.6934 109.216 109.2072 109.743 109.2484 109.7312 109.6782 110.4466 111.7466 111.9104 108.1596 107.3599 107.0129 110.4537 110.2616 111.426 109.5966 108.2544 106.7522 110.4533 111.9934 110.3761 107.1776 109.7306 106.9938 110.0564 109.9432 109.987 109.9492 109.989 106.8647 110.0604 110.0069 109.9312 110.0168 109.9329 106.8405 110.0579 109.9503 109.9739 109.9584 109.9768 106.8723 109.2353 110.4729 108.4971 110.8695 109.5782 108.1444 108.773 113.6194 113.5201 105.1839 105.7223 109.3826 128.4772 121.0693 110.4525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 15 15 15 35 35 35 13 13 35 35 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 10 10 10 16 16 16 10 10 10 12 12 12 17 17 17 8 8 8 12 12 12 17 17 17 8 8 8 10 10 10 17 17 17 11 11 11 12 12 12 18 18 18 9 9 9 12 12 12 18 18 18 9 9 9 11 11 11 18 18 18 2 2 2 3 3 3 31 31 31 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 3 14 31 3 14 31 1 36 1 36 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 2 14 31 2 14 31 2 14 31 3 19 20 3 19 20 3 19 20 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 3 21 22 3 21 22 3 21 22 4 25 26 4 25 26 4 25 26 6 29 30 6 29 30 6 29 30 3 23 24 3 23 24 3 23 24 4 27 28 4 27 28 4 27 28 5 29 30 5 29 30 5 29 30 32 33 34 32 33 34 32 33 34 -118.1022 119.6885 1.3021 64.7547 -57.4546 -175.841 0.0124 -179.6205 177.1758 -2.457 58.9912 -61.4613 178.5409 -58.9969 -179.4494 60.5528 -179.9999 59.5476 -60.4502 -58.998 179.7198 61.3659 58.995 -62.2871 179.3589 179.9955 58.7133 -59.6406 58.988 -60.3907 -179.4859 -59.0061 -178.3848 62.52 179.991 60.6123 -58.4828 -61.8166 60.1541 179.4503 58.1889 -179.8405 -60.5443 178.1826 -59.8467 59.4494 -59.7012 62.8755 178.0361 59.7129 -177.7104 -62.5498 -179.9894 -57.4127 57.7479 59.8367 -178.9078 -61.4967 -59.5589 61.6966 179.1076 -179.8259 -58.5704 58.8407 -59.846 61.5377 178.924 59.5536 -179.0628 -61.6765 179.8138 -58.8025 58.5838 59.7086 -178.6154 -62.5373 -59.7014 61.9745 178.0526 -179.9772 -58.3012 57.7768 -59.8352 178.9129 61.497 59.5624 -61.6895 -179.1054 179.8499 58.5979 -58.8179 59.8326 -178.8949 -61.4781 -59.5609 61.7116 179.1284 -179.8696 -58.5971 58.8197 -59.6964 62.556 178.3961 59.7179 -178.0298 -62.1896 179.9755 -57.7722 58.068 59.8346 -61.5431 -178.9364 -59.5542 179.0681 61.6748 -179.8301 58.7922 -58.601 -59.8361 178.8963 61.4729 59.5582 -61.7095 -179.1328 179.8665 58.5989 -58.8245 -59.3412 57.4388 -176.7326 179.4144 -63.8057 62.023 59.2603 176.0403 -58.1311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8778 NPrTT= 43743 LenC2= 8401 LenP2D= 28893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.18D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00420 0.00506 0.00932 0.00942 0.00946 0.01076 0.01087 0.01120 0.01365 0.02076 0.02754 0.02760 0.03770 0.03887 0.04114 0.04148 0.04304 0.04407 0.04593 0.04631 0.04640 0.04648 0.04704 0.04815 0.04868 0.04998 0.05133 0.05265 0.05279 0.05458 0.05695 0.06111 0.06248 0.06394 0.06575 0.07172 0.07212 0.07677 0.07716 0.07749 0.07760 0.07824 0.07832 0.07880 0.07901 0.08059 0.08726 0.08743 0.09112 0.09199 0.09575 0.09723 0.14729 0.14908 0.15124 0.15801 0.16016 0.16037 0.16102 0.18660 0.20208 0.21820 0.22253 0.24495 0.24775 0.24935 0.25352 0.25508 0.26175 0.26266 0.26488 0.27552 0.28516 0.28602 0.29186 0.30473 0.30785 0.33194 0.33700 0.33935 0.33980 0.34008 0.34015 0.34023 0.34024 0.34029 0.34038 0.34061 0.34137 0.34143 0.34150 0.34162 0.34211 0.34371 0.34399 0.34785 0.35906 0.39211 0.45021 0.49910 0.83628 RFO step: Lambda=-8.16929628D-08. 1 2 0.00089710 0.00000073 0.00000062 0.00000004 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 A72 A73 A74 A75 A76 A77 A78 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.38828 2.80484 2.60831 1.93293 2.94647 2.94763 2.94917 2.96765 2.93871 2.93340 2.93486 2.09461 2.93047 2.93447 2.93234 2.09363 2.93479 2.93525 2.93171 2.09420 2.09873 2.09560 2.09434 2.09232 2.09387 2.09715 2.09494 2.09585 2.09605 2.09474 2.09495 2.09468 2.92222 2.09357 2.08639 2.09095 2.08415 2.10807 2.15806 2.05957 2.06444 1.89289 1.89302 1.97097 1.88509 1.90492 1.91497 1.91453 1.91023 1.90416 1.90837 1.91415 1.91236 1.90792 1.91030 1.90586 1.91197 1.91325 1.91448 1.90427 1.91681 1.90380 1.91156 1.91225 1.91506 1.92660 1.92075 1.92641 1.90625 1.90855 1.87443 1.93795 1.91060 1.91249 1.92503 1.91446 1.86176 1.93218 1.92784 1.91091 1.90068 1.91966 1.87162 1.90948 1.91841 1.92106 1.92423 1.91998 1.87045 1.91073 1.92136 1.91833 1.92120 1.92126 1.87071 1.90626 1.92461 1.91973 1.92012 1.92065 1.87235 1.95698 1.89591 1.82710 2.01196 1.86517 1.89653 1.91420 1.95531 1.94331 1.88478 1.88149 1.88226 2.18507 2.14083 1.95729 -1.89368 2.14553 0.12199 1.29971 -0.94427 -2.96780 0.03646 -3.10453 3.12611 -0.01488 1.01869 -1.08670 3.13064 -1.02449 -3.12987 1.08747 3.13229 1.02690 -1.03894 -1.02318 3.13045 1.09438 1.02508 -1.10448 -3.14055 3.10614 0.97658 -1.05949 1.02969 -1.07700 -3.13422 -1.01849 -3.12517 1.10079 -3.09317 1.08333 -0.97389 -1.12904 1.05231 -3.12145 0.97773 -3.12411 -1.01469 3.04014 -1.06169 1.04773 -1.04660 1.06744 3.11403 1.04717 -3.12198 -1.07539 3.13948 -1.02967 1.01692 1.04752 -3.12042 -1.06414 -1.04738 1.06787 3.12414 3.13854 -1.02940 1.02687 -1.05088 1.06328 3.11999 1.04665 -3.12237 -1.06566 -3.13816 -1.02400 1.03271 1.04311 -3.11895 -1.07330 -1.05106 1.07007 3.11572 3.13615 -1.02591 1.01974 -1.04101 3.13046 1.07131 1.05212 -1.05959 -3.11874 -3.12950 1.04197 -1.01718 1.04049 -3.13068 -1.06912 -1.05119 1.06082 3.12239 3.13118 -1.03999 1.02158 -1.04951 1.07325 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2.09497 2.09471 2.92217 2.09361 2.08641 2.09100 2.08416 2.10809 2.15819 2.05962 2.06420 1.89299 1.89318 1.97077 1.88514 1.90485 1.91494 1.91453 1.91010 1.90411 1.90843 1.91421 1.91241 1.90791 1.91031 1.90576 1.91197 1.91332 1.91451 1.90433 1.91669 1.90373 1.91160 1.91232 1.91509 1.92655 1.92064 1.92639 1.90638 1.90855 1.87448 1.93784 1.91073 1.91250 1.92502 1.91436 1.86183 1.93208 1.92793 1.91101 1.90068 1.91955 1.87164 1.90949 1.91839 1.92104 1.92424 1.92001 1.87044 1.91075 1.92132 1.91835 1.92124 1.92123 1.87068 1.90626 1.92458 1.91977 1.92012 1.92064 1.87237 1.95705 1.89595 1.82721 2.01180 1.86495 1.89673 1.91424 1.95516 1.94327 1.88485 1.88162 1.88222 2.18512 2.14103 1.95703 -1.89218 2.14716 0.12332 1.30218 -0.94166 -2.96550 0.03696 -3.10427 3.12566 -0.01557 1.01877 -1.08667 3.13068 -1.02460 -3.13004 1.08730 3.13223 1.02679 -1.03905 -1.02330 3.13033 1.09408 1.02523 -1.10433 -3.14058 3.10625 0.97668 -1.05956 1.02961 -1.07707 -3.13443 -1.01880 -3.12548 1.10035 -3.09341 1.08309 -0.97426 -1.13001 1.05131 -3.12246 0.97671 -3.12516 -1.01575 3.03912 -1.06274 1.04667 -1.04653 1.06743 3.11415 1.04724 -3.12200 -1.07527 3.13951 -1.02972 1.01700 1.04747 -3.12046 -1.06422 -1.04731 1.06794 3.12418 3.13846 -1.02947 1.02676 -1.05096 1.06323 3.11991 1.04653 -3.12246 -1.06578 -3.13813 -1.02394 1.03274 1.04315 -3.11881 -1.07314 -1.05102 1.07020 3.11588 3.13621 -1.02576 1.01992 -1.04103 3.13045 1.07129 1.05212 -1.05959 -3.11875 -3.12943 1.04205 -1.01711 1.04048 -3.13072 -1.06914 -1.05120 1.06079 3.12237 3.13107 -1.04013 1.02145 -1.04934 1.07346 3.11975 1.04607 -3.11432 -1.06803 -3.13781 -1.01501 1.03128 1.04900 -1.06524 -3.12362 -1.04954 3.11940 1.06102 3.13215 1.01791 -1.04047 -1.04156 3.12693 1.06753 1.04942 -1.06528 -3.12468 -3.13396 1.03453 -1.02487 -0.99038 1.10234 -3.07149 3.08009 -1.11037 0.99899 0.98806 3.08078 -1.09304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000012 0.006001 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.777197e-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 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 13 15 35 7 8 9 13 7 10 11 16 8 10 12 17 9 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 14 31 32 33 34 36 1.2638 1.4843 1.3803 1.0229 1.5592 1.5598 1.5606 1.5704 1.5551 1.5523 1.5531 1.1084 1.5507 1.5529 1.5517 1.1079 1.553 1.5533 1.5514 1.1082 1.1106 1.1089 1.1083 1.1072 1.108 1.1098 1.1086 1.1091 1.1092 1.1085 1.1086 1.1085 1.5464 1.1079 1.1041 1.1065 1.1029 1.1155 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A72 A73 A74 A75 A76 A77 A78 13 13 15 7 7 7 8 8 9 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 19 3 3 3 5 5 21 3 3 3 6 6 23 4 4 4 5 5 25 4 4 4 6 6 27 5 5 5 6 6 29 2 2 2 3 3 14 13 13 13 32 32 33 1 1 2 2 2 2 3 3 3 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 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 13 13 13 14 14 14 14 14 14 15 15 15 15 35 35 8 9 13 9 13 13 10 11 16 11 16 16 10 12 17 12 17 17 11 12 18 12 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 6 29 30 29 30 30 3 14 31 14 31 31 32 33 34 33 34 34 2 36 36 123.6475 118.0047 118.2837 108.4548 108.4622 112.9285 108.0077 109.1437 109.7196 109.6945 109.4481 109.1003 109.3418 109.6726 109.57 109.3158 109.4519 109.1976 109.5478 109.6213 109.6917 109.1066 109.8252 109.0797 109.5243 109.5641 109.725 110.3862 110.0511 110.3751 109.2199 109.3519 107.3969 111.0364 109.4691 109.5776 110.2962 109.6904 106.6708 110.7056 110.4573 109.487 108.9008 109.9883 107.2357 109.4052 109.9165 110.0689 110.2505 110.0069 107.1689 109.4765 110.0856 109.9121 110.0769 110.0801 107.1836 109.2208 110.272 109.9926 110.015 110.045 107.278 112.127 108.6278 104.6851 115.2767 106.8664 108.663 109.6755 112.0313 111.3435 107.9897 107.8015 107.8456 125.195 122.6603 112.1447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 15 15 15 35 35 35 13 13 35 35 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 10 10 10 16 16 16 10 10 10 12 12 12 17 17 17 8 8 8 12 12 12 17 17 17 8 8 8 10 10 10 17 17 17 11 11 11 12 12 12 18 18 18 9 9 9 12 12 12 18 18 18 9 9 9 11 11 11 18 18 18 2 2 2 3 3 3 31 31 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 3 14 31 3 14 31 1 36 1 36 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 2 14 31 2 14 31 2 14 31 3 19 20 3 19 20 3 19 20 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 3 21 22 3 21 22 3 21 22 4 25 26 4 25 26 4 25 26 6 29 30 6 29 30 6 29 30 3 23 24 3 23 24 3 23 24 4 27 28 4 27 28 4 27 28 5 29 30 5 29 30 5 29 30 32 33 34 32 33 34 32 33 -108.4999 122.9295 6.9894 74.4681 -54.1024 -170.0425 2.0888 -177.8767 179.113 -0.8525 58.3665 -62.2632 179.3724 -58.6987 -179.3283 62.3072 179.4669 58.8373 -59.5272 -58.6236 179.3615 62.7035 58.7328 -63.2821 -179.9401 177.9688 55.954 -60.704 58.9967 -61.7077 -179.5777 -58.3549 -179.0593 63.0706 -177.2253 62.0703 -55.7997 -64.6891 60.2932 -178.846 56.0196 -178.9982 -58.1374 174.1873 -60.8304 60.0304 -59.9658 61.1597 178.4205 59.9982 -178.8762 -61.6154 179.8789 -58.9955 58.2653 60.0187 -178.7867 -60.9708 -60.0102 61.1844 179.0003 179.8248 -58.9805 58.8354 -60.2111 60.9212 178.7624 59.9689 -178.8988 -61.0576 -179.8033 -58.671 59.1702 59.7656 -178.7024 -61.4953 -60.2213 61.3106 178.5178 179.688 -58.7801 58.427 -59.6457 179.3621 61.3814 60.2823 -60.7099 -178.6907 -179.3074 59.7004 -58.2803 59.6157 -179.3748 -61.2558 -60.229 60.7805 178.8995 179.4036 -59.5869 58.5321 -60.1323 61.4925 178.7382 59.9248 -178.4504 -61.2047 -179.7889 -58.1641 59.0816 60.1017 -61.0358 -178.9736 -60.1405 178.7219 60.7841 179.4582 58.3206 -59.6172 -59.6736 179.1606 61.1659 60.1291 -61.0367 -179.0313 -179.5677 59.2665 -58.7282 -56.6358 63.2669 -175.8652 176.5847 -63.5126 57.3553 56.7063 176.6089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:14,10,11,12,7,8,9,15,13,4,5,6,3,2,1/E:(2,3,4)(5,6,7)(10,11,12)/CRV:8.3,15.1/rA:36O1NCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s2s3;s13;s1s2;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335860 0.000000 3.989649 2.439185 0.000000 6.229459 4.339547 2.534690 0.000000 5.322271 4.314187 2.534687 2.520130 0.000000 6.258647 4.973760 2.534847 2.520097 2.520121 0.000000 5.006021 2.934875 1.547130 1.538752 2.949882 2.949874 0.000000 3.822182 2.897272 1.547009 2.949720 1.538737 2.949850 2.513201 0.000000 5.041920 3.808208 1.547108 2.949800 2.949649 1.538840 2.513255 2.513035 0.000000 6.104729 4.596432 2.961488 1.537738 1.537713 2.946807 2.508040 2.507907 3.548425 0.000000 6.932218 5.217397 2.961487 1.537737 2.946846 1.537598 2.507942 3.548422 2.507939 2.507578 0.000000 6.134322 5.196519 2.961567 2.946822 1.537761 1.537651 3.548569 2.508049 2.507845 2.507527 2.507473 0.000000 2.933311 1.460309 1.531012 3.888949 3.888963 3.889082 2.526104 2.526064 2.526085 4.361815 4.361758 4.361869 0.000000 4.015201 2.451939 2.515771 4.393227 5.050397 4.391073 2.982021 3.883456 2.978787 5.280832 4.657427 5.278971 1.524029 0.000000 1.224201 1.368501 3.507271 5.496122 4.979178 5.970737 4.202149 3.501047 4.804500 5.474393 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2.489188 4.156591 3.791750 4.347142 0.000000 3.469712 2.564727 2.198924 3.340972 2.151141 3.950010 2.778461 1.096622 3.485156 2.739006 4.292079 3.452603 2.786930 4.204718 2.969907 4.153019 2.464720 4.983578 2.599354 3.798026 1.761127 0.000000 5.563005 4.156347 2.204648 3.331534 3.944070 2.135756 2.778151 3.487447 1.094711 4.283800 2.722256 3.441711 2.802339 2.648954 5.266213 4.143386 4.978144 2.447508 3.796850 2.594247 3.786273 4.358844 0.000000 4.818075 4.101031 2.186444 3.954127 3.348617 2.170933 3.478187 2.772708 1.097529 4.298528 3.465326 2.758501 2.762152 3.331376 4.854006 4.987418 4.160611 2.490007 4.347430 3.787776 2.575822 3.784951 1.762177 0.000000 7.145938 5.693378 3.964120 2.172293 2.172348 3.338958 3.466949 3.466893 4.293183 1.097014 2.757120 2.757082 5.415483 6.278230 6.549013 2.494297 2.495121 4.149201 3.733432 4.281637 4.309103 3.733045 4.993184 5.016061 0.000000 5.906224 4.396352 3.349843 2.172801 2.172805 3.948295 2.756259 2.756136 4.293512 1.096948 3.466607 3.466590 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2.197475 2.193884 4.344228 3.503445 3.507465 2.786779 2.784516 1.108600 5.489023 6.465082 6.947533 4.193124 2.530499 2.524870 5.064155 5.066567 3.800979 4.353356 4.345562 3.801900 2.576981 3.796727 3.794151 2.572307 0.000000 5.643007 5.494688 3.397280 3.985485 2.193783 2.194164 4.343184 2.783275 2.791656 3.504056 3.504368 1.108459 4.561332 5.641620 5.924964 5.032108 2.519374 2.521790 5.067627 5.073162 2.578643 3.788094 3.792094 2.584134 3.796680 4.357308 4.358740 3.794932 1.785393 0.000000 2.434651 2.064973 2.168674 4.723967 4.156272 4.172761 3.532278 2.724378 2.752275 4.995300 5.007468 4.480448 1.107870 2.171425 2.534681 5.644406 4.812770 4.839422 3.837845 3.856199 2.450629 3.082211 3.146249 2.484244 6.014782 5.224161 5.245842 6.024145 5.587683 4.345336 0.000000 3.934354 2.678315 3.570132 5.665315 6.079540 5.589721 4.187653 4.731321 4.083868 6.446918 5.984523 6.382399 2.181723 1.104071 3.504450 6.278192 6.906337 6.155999 4.362923 3.875206 4.810723 4.884558 3.768540 4.166969 7.492157 6.580026 5.781359 7.092428 7.436153 6.467519 2.479784 0.000000 4.791253 2.768429 2.949014 4.363552 5.443711 4.834976 2.908291 4.361096 3.573252 5.410184 4.793907 5.798677 2.213424 1.106485 4.049940 4.777426 6.398993 5.495922 3.120779 2.305773 4.832719 4.518029 3.123821 4.125806 6.400502 5.548816 4.469952 5.881665 6.737772 6.182936 3.109137 1.788261 0.000000 4.780059 3.432362 2.890270 4.744920 5.358815 4.222104 3.522569 4.309770 2.776872 5.715487 4.662759 5.291275 2.202061 1.102887 4.488561 5.420179 6.323651 4.614075 4.135058 3.069609 4.460979 4.824639 2.156168 2.977669 6.640946 6.128896 4.333448 5.746720 6.274079 5.431334 2.542154 1.783217 1.785669 0.000000 3.234776 1.022862 2.960013 4.460532 4.805178 5.480962 3.020261 3.508267 4.386268 4.828834 5.500623 5.786698 2.162172 2.730405 2.071061 4.910904 5.432839 6.439891 2.422322 3.284385 4.012380 3.009926 4.602307 4.814232 5.922792 4.496025 5.671588 6.489318 6.738981 6.136305 2.985355 2.977496 2.617861 3.779357 0.000000 2.088864 2.076137 4.405406 6.171144 5.643389 6.885988 4.924453 4.246847 5.794107 6.042172 7.216415 6.772929 3.467977 4.370564 1.115544 6.743235 5.887838 7.838451 4.298895 5.432655 4.308611 3.477430 6.254883 5.864712 7.102000 5.552278 7.591763 8.136995 7.742909 6.847815 3.626185 4.214334 4.641931 5.370007 2.289310 0.000000 1.0791794 0.4440827 0.4055909 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= 191 191 191 191 191 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 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= 8778 NPrTT= 43743 LenC2= 8383 LenP2D= 28729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.28D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 191 191 191 191 191 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -636.721185276520 -636.680989168775 0.040196107745 -636.996997113051 -0.316007944276 -636.852516882545 0.144480230506 -637.084248632798 -0.231731750253 -637.112243885411 -0.027995252613 -637.112895943072 -0.000652057661 -637.112965916413 -0.000069973341 -637.112978236360 -0.000012319947 -637.113089630028 -0.000111393668 -637.113090110017 -0.000000479989 -637.113090060544 0.000000049473 -637.113090161969 -0.000000101425 -637.113090187225 -0.000000025256 -637.113090187585 -0.000000000360 -637.113090187636 -0.000000000052 -637.113090187651 -0.000000000015 -637.113090188 17 6.346483899420e+02 -3.719283503593e+03 1.328943786489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 402653184 MDV= 230869011 LenX= 230869011 LenY= 230831706 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11101389e+00 7.63670218e-01 -1.03296678e+00 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 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 1 1 0.011683925 -0.010753711 0.053458888 0.007768653 0.002194217 0.008596110 -0.006989661 -0.002517714 -0.000009228 -0.000237874 -0.003507527 0.003407313 -0.000614822 0.003782790 0.001022757 0.001702036 -0.005023901 -0.001093815 -0.010380469 0.000050729 -0.001840509 -0.005045346 -0.002856879 0.000364049 -0.006191048 -0.000852993 -0.000099838 -0.002129129 -0.001937809 -0.001723210 -0.002514325 0.001504596 -0.000288554 -0.002868163 -0.002010089 0.001928471 -0.008282265 0.009137172 -0.002988542 0.021619071 0.010431032 0.001381585 -0.003728994 0.005171347 -0.048730128 -0.002276125 0.002351874 -0.007044661 -0.000040107 -0.007543950 0.000783972 -0.003715569 0.003706787 0.005520529 0.005839504 -0.004490874 -0.005292898 0.002526751 0.007632326 0.001008215 0.003532541 -0.000587310 0.006241878 0.005834540 -0.000405252 -0.004625583 0.003175471 0.007315976 -0.001823675 0.003941145 -0.002491501 0.006394142 -0.007223562 -0.002278073 -0.000966971 0.004155593 -0.003666567 -0.005776731 0.000286601 0.008150345 -0.000866280 -0.007081144 -0.001986744 -0.000702311 -0.007534677 -0.002284711 -0.000361303 0.002558829 -0.002102100 0.006843286 0.003948419 -0.005742238 0.002653533 0.006228244 0.001436536 0.001349659 -0.005237099 0.001356539 -0.005551720 -0.005513267 0.001396867 0.003389083 -0.001300736 0.001146427 -0.004341136 0.004103058 -0.003725615 -0.010216381 0.053458888 0.008623624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -637.124854851055 -637.124862807570 -0.000007956515 -637.124861574194 0.000001233376 -637.124862946837 -0.000001372643 -637.124862981814 -0.000000034977 -637.124862982873 -0.000000001059 -637.124862983005 -0.000000000132 -637.124862983036 -0.000000000031 -637.124862983 8 6.337537958002e+02 -3.691490662738e+03 1.315702319384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 402653184 MDV= 230869011 LenX= 230869011 LenY= 230831706 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= 18528 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 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 -18.729876 -14.025275 -9.989715 -9.937122 -9.908190 -9.897316 -9.895211 -9.891894 -9.890995 -9.890175 -9.886938 -9.885344 -9.883805 -9.882038 -9.878561 -0.937660 -0.844253 -0.785330 -0.715649 -0.690462 -0.688195 -0.664036 -0.598454 -0.597915 -0.582613 -0.542927 -0.519089 -0.517643 -0.509739 -0.468811 -0.455864 -0.414136 -0.406187 -0.398866 -0.397712 -0.395737 -0.376869 -0.370359 -0.358009 -0.353415 -0.347191 -0.343107 -0.339073 -0.338607 -0.331021 -0.320131 -0.307654 -0.282570 -0.280498 -0.280365 -0.279072 -0.276199 -0.247772 -0.237780 -0.236502 -0.211532 -0.198109 -0.021902 0.050607 0.069971 0.084161 0.100077 0.104183 0.106629 0.109031 0.114773 0.121716 0.127213 0.129325 0.130949 0.140097 0.149733 0.153576 0.155899 0.161262 0.167196 0.173040 0.181198 0.186860 0.190836 0.195022 0.198971 0.205367 0.209074 0.213775 0.216105 0.222124 0.230119 0.232476 0.239406 0.240370 0.245432 0.264338 0.272141 0.278843 0.280912 0.294701 0.302677 0.308539 0.312339 0.320480 0.328307 0.342577 0.358517 0.367747 0.368069 0.377889 0.380964 0.399703 0.405019 0.407435 0.431455 0.438465 0.463867 0.469407 0.470697 0.475196 0.487681 0.497407 0.508634 0.513613 0.526584 0.528508 0.545386 0.546448 0.565390 0.572104 0.595544 0.615789 0.650829 0.697778 0.709529 0.717029 0.732580 0.736716 0.773480 0.778213 0.810464 0.816048 0.833747 0.839779 0.846730 0.882264 0.918451 0.945485 0.949457 0.955209 0.960911 1.030729 1.041076 1.048340 1.056042 1.064473 1.081321 1.091839 1.101909 1.112470 1.121221 1.129394 1.153017 1.182805 1.184652 1.210519 1.227635 1.241137 1.260058 1.262402 1.274926 1.299267 1.350474 1.377997 1.402025 1.437587 1.482171 1.528871 1.541387 1.686320 22.405830 22.451007 22.572469 22.602448 22.603094 22.632320 22.676882 22.685311 22.686473 22.690936 22.708204 22.717314 22.720757 31.469927 41.535642 29.118287 22.045747 15.958218 15.958965 15.959330 15.958939 15.958841 15.958758 15.956084 15.956644 15.956621 15.957473 15.957463 15.957432 15.956346 2.497440 2.047875 1.279482 1.454325 1.387812 1.387247 1.443738 1.395468 1.421240 1.483329 1.559945 1.311706 1.348453 1.351954 1.068278 1.229954 1.390209 1.164867 1.001493 0.995484 1.080962 1.148820 1.116592 1.080777 1.149442 1.561379 1.238583 1.133913 1.701313 1.384809 1.316140 1.213824 1.331210 1.328316 1.275859 1.272778 1.295338 1.484263 1.343474 1.345931 1.961699 2.276027 2.085343 1.250169 1.092142 1.095209 1.150169 1.160985 1.197654 1.266517 0.946515 1.069341 1.227664 1.238826 1.183918 1.254395 1.412734 1.186149 1.363081 1.323796 1.474200 1.323114 1.076426 1.285662 1.330455 1.357886 1.138193 1.270350 1.332436 1.295034 1.356607 1.404132 1.501556 1.520384 1.425239 1.457207 1.539323 1.469386 1.567330 1.445116 1.523901 1.284304 1.405652 1.309021 1.864899 1.405914 1.917553 1.446635 1.769000 2.205833 1.903953 2.209779 1.599020 1.890224 1.854453 2.113498 2.051749 2.288752 2.729079 2.377350 2.352945 2.199332 2.009054 2.518311 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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|36 H 1S|2S 1.13254 0.85921 0.97367 0.86410 1.17296 1.12994 1.06906 0.42265 0.39700 0.25006 1.15922 0.83113 0.82973 0.68766 1.05883 1.06455 0.97590 0.28706 0.27645 0.15657 1.17438 0.81397 0.72072 0.51846 0.84691 0.86447 0.85510 -0.08561 -0.09115 -0.11201 1.17434 0.81412 0.71913 0.59593 0.85311 0.85867 0.89563 0.03845 0.02672 0.12913 1.17433 0.81412 0.71839 0.59743 0.85328 0.90695 0.85107 0.02511 0.15396 0.01217 1.17433 0.81412 0.71864 0.59772 0.86304 0.86557 0.88072 0.05933 0.04331 0.08653 1.17429 0.81410 0.71740 0.68077 0.87196 0.90818 0.87781 0.13322 0.23318 0.15057 1.17428 0.81411 0.71825 0.67152 0.87938 0.85972 0.92377 0.09997 0.10150 0.28445 1.17429 0.81411 0.71816 0.67733 0.86846 0.90209 0.88768 0.09336 0.21788 0.19205 1.17430 0.81419 0.72083 0.64819 0.90980 0.86492 0.87935 0.20844 0.09732 0.13364 1.17431 0.81419 0.72076 0.64920 0.89442 0.90192 0.85720 0.18458 0.19937 0.05724 1.17430 0.81419 0.72092 0.64812 0.90281 0.86135 0.89120 0.19119 0.07845 0.16910 1.17438 0.81401 0.72627 0.63614 0.85013 0.85551 0.87672 0.04691 0.04312 0.13052 1.17423 0.81429 0.72211 0.71131 0.92719 0.86694 0.92026 0.24579 0.14420 0.23837 1.17456 0.81431 0.79718 0.35906 0.81306 0.79318 0.90037 0.16114 0.15067 0.10422 0.51893 0.28553 0.51868 0.28210 0.51880 0.28471 0.51553 0.29820 0.51578 0.28030 0.51366 0.26514 0.51505 0.27659 0.51655 0.28461 0.51421 0.27912 0.51503 0.28801 0.51499 0.29386 0.51504 0.29395 0.51494 0.28658 0.51511 0.28857 0.51481 0.28846 0.51004 0.22306 0.50939 0.25455 0.51162 0.27814 0.51163 0.25404 0.49714 0.20753 0.51192 0.32346 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 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 H H -0.271181 -0.327083 0.494747 -0.105224 -0.106816 -0.103308 -0.561472 -0.526943 -0.545414 -0.450995 -0.453191 -0.451637 -0.153712 -0.764687 -0.067741 0.195531 0.199221 0.196482 0.186278 0.203929 0.221209 0.208361 0.198841 0.206664 0.196958 0.191145 0.191008 0.198484 0.196316 0.196734 0.266899 0.236067 0.210245 0.234338 0.295330 0.164620 0.00000 -8.15223552e-01 8.97464699e-01 -1.12533784e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0721 2.2811 -2.8603 4.2046 -101.0263 -93.7616 -89.8224 7.4718 -11.3030 3.1277 -6.1562 1.1085 5.0477 7.4718 -11.3030 3.1277 -27.9590 -1.1309 -3.3490 -4.8438 21.4096 -39.9831 9.6777 0.2326 -3.2427 12.5549 -2746.0704 -933.4207 -610.0689 74.4838 -146.0301 -11.6642 9.7291 -22.7210 2.0023 -630.1721 -536.9485 -260.8837 52.5050 -18.0096 -3.9058 0 -637.124863 7.396E-9 3.81E-5 -4.5769776,0.8241411,3.7528365,5.5551074,-8.4035191,2.3253897 C01 [X(C13H21N1O1)] -0.8152236 0.8974647 -1.1253378 @ 0.000008371 0.000031052 -0.000077524 -0.000175617 0.000110284 0.000034357 -0.000134026 -0.000032948 0.000000417 -0.000039132 -0.000029666 0.000016841 -0.000020547 -0.000008158 0.000006887 -0.000020468 -0.000019235 0.000003456 0.000007239 0.000013461 0.000003771 0.000062920 0.000032748 0.000001415 0.000060525 -0.000012801 -0.000001315 0.000008960 -0.000001621 0.000012691 0.000006115 -0.000010702 0.000027470 0.000032700 -0.000018032 0.000023314 0.000156419 0.000019762 -0.000096846 0.000017995 0.000022159 -0.000000485 0.000098713 -0.000058161 0.000031036 -0.000020857 -0.000006355 0.000015437 0.000027817 -0.000010907 0.000010036 0.000016134 -0.000014819 0.000028996 -0.000014254 0.000001108 0.000000278 -0.000020595 0.000006223 0.000006891 0.000017891 -0.000000431 -0.000003891 0.000000315 0.000009678 -0.000011992 -0.000004701 -0.000004292 0.000007374 0.000010861 -0.000003950 0.000004696 -0.000004670 -0.000013936 0.000023439 -0.000007975 -0.000002630 0.000008485 -0.000013721 -0.000015234 0.000022229 -0.000006572 -0.000023070 0.000034123 0.000020126 -0.000017863 0.000021405 0.000030132 -0.000010582 0.000013843 0.000007326 -0.000005410 -0.000018090 -0.000022274 0.000005805 -0.000021602 -0.000035804 0.000003197 -0.000026830 -0.000030746 0.000002841 -0.000021618 0.000003843 0.000020974 -0.000040194 -0.000022444 0.000041511 -0.000038504 186.14519999999993 AuxInfo=1/0/N:14,10,11,12,7,8,9,15,13,4,5,6,3,2,1/E:(2,3,4)(5,6,7)(10,11,12)/CRV:8.3,15.1/rA:36O1NCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s2s3;s13;s1s2;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000058379 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:14,10,11,12,7,8,9,15,13,4,5,6,3,2,1/E:(2,3,4)(5,6,7)(10,11,12)/CRV:8.3,15.1/rA:36O1NCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s2s3;s13;s1s2;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31934.inp" -scrdir="/scratch/" chk=000058379-Freq.chk nprocshared=4 mem=3GB #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 000058379 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 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 1 1 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 1.0078250 1.0078250 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 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| 0.000334 0.000076 0.078835 0.022509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.308804e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.9096406882 192 444 192 57 57 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 0 186.14519999999993 AuxInfo=1/0/N:14,10,11,12,7,8,9,15,13,4,5,6,3,2,1/E:(2,3,4)(5,6,7)(10,11,12)/CRV:8.3,15.1/rA:36O1NCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s2s3;s13;s1s2;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348014 0.000000 3.907248 2.534784 0.000000 6.173933 4.530600 2.557097 0.000000 5.077188 4.421352 2.564057 2.534308 0.000000 6.084555 5.090170 2.561512 2.536389 2.529764 0.000000 5.026259 3.123306 1.559206 1.555101 2.977523 2.977005 0.000000 3.597226 2.961749 1.559821 2.963799 1.550737 2.961049 2.530603 0.000000 4.916852 3.888768 1.560633 2.967959 2.970228 1.553027 2.531379 2.524624 0.000000 5.968551 4.770003 3.000902 1.552289 1.552856 2.970764 2.540664 2.531640 3.582221 0.000000 6.845866 5.394777 2.996707 1.553058 2.969305 1.553269 2.537440 3.573903 2.530560 2.533479 0.000000 5.878781 5.306759 3.007940 2.975893 1.551726 1.551392 3.593771 2.532848 2.540272 2.536078 2.535777 0.000000 2.938374 1.484259 1.570412 3.973928 3.938582 3.943788 2.608674 2.550656 2.560405 4.445689 4.448386 4.421347 0.000000 4.073984 2.461822 2.632738 4.609691 5.192359 4.571046 3.175260 3.970750 3.116678 5.475665 4.887444 5.445062 1.546373 0.000000 1.263823 1.380257 3.544855 5.600963 4.952240 5.988392 4.334045 3.456792 4.823658 5.530646 6.474594 5.925181 2.525547 3.580782 0.000000 7.015137 5.184076 3.514407 1.108422 3.500309 3.501203 2.185180 3.966729 3.968511 2.190128 2.189477 3.979566 4.784189 5.239436 6.305723 0.000000 5.287523 5.012302 3.519400 3.499275 1.107904 3.496146 3.976290 2.182231 3.971364 2.189577 3.975491 2.189493 4.728632 6.099294 5.284653 4.348543 0.000000 6.878006 6.005874 3.517414 3.500893 3.496765 1.108201 3.975610 3.963041 2.182927 3.976232 2.189423 2.189850 4.737718 5.176184 6.886895 4.348306 4.347213 0.000000 4.826532 2.794861 2.202720 2.188348 3.369449 3.986336 1.110599 2.786391 3.506231 2.780181 3.501166 4.341524 2.851366 3.512507 3.934612 2.505827 4.183045 5.029386 0.000000 5.594498 3.511310 2.205649 2.188837 3.988289 3.375493 1.108945 3.506437 2.791585 3.502745 2.781096 4.345819 2.861184 2.840261 4.850764 2.502279 5.030692 4.189583 1.788758 0.000000 3.137517 3.233865 2.194009 3.977364 2.196672 3.361073 3.498560 1.108277 2.777819 3.502926 4.329376 2.788003 2.744299 4.206210 3.396796 5.022560 2.517017 4.179870 3.795155 4.362084 0.000000 3.266372 2.597909 2.194620 3.359392 2.188089 3.972110 2.781791 1.107209 3.494515 2.777998 4.325772 3.497625 2.785085 4.246665 2.907781 4.179569 2.504940 5.016849 2.577081 3.799656 1.777141 0.000000 5.500679 4.227016 2.207274 3.359197 3.978783 2.180471 2.787714 3.501897 1.108027 4.329682 2.764531 3.497419 2.822214 2.780394 5.308694 4.175223 5.023413 2.491891 3.809064 2.588889 3.796162 4.361358 0.000000 4.613889 4.115734 2.196060 3.980854 3.368277 2.195848 3.500721 2.777075 1.109764 4.336015 3.501423 2.792082 2.756167 3.399399 4.803398 5.024608 4.185977 2.515435 4.362045 3.803094 2.568419 3.786657 1.785496 0.000000 6.996115 5.877958 4.013414 2.193399 2.198189 3.366148 3.507650 3.502499 4.333617 1.108592 2.781377 2.786160 5.508703 6.490883 6.608810 2.521641 2.530856 4.190744 3.787283 4.352048 4.360971 3.789898 5.049458 5.062988 0.000000 5.804571 4.574586 3.389618 2.195719 2.195421 3.981845 2.790198 2.783162 4.333045 1.109074 3.503466 3.504463 4.604976 5.695829 5.231126 2.523278 2.518235 5.029716 2.568475 3.794373 3.792882 2.568955 5.059759 5.060358 1.784629 0.000000 7.284152 5.645278 3.384645 2.196694 3.980804 2.196767 2.785986 4.324979 2.779087 3.503525 1.109184 3.504846 4.611008 4.687034 6.847067 2.521657 5.029131 2.519267 3.793968 2.568827 5.053433 5.052548 2.550482 3.790145 3.791922 4.359346 0.000000 7.766994 6.401704 4.009493 2.193942 3.363729 2.196289 3.505251 4.325225 3.500973 2.780404 1.108489 2.783845 5.510327 5.995849 7.426512 2.521876 4.189562 2.527324 4.351409 3.787705 5.056179 5.049630 3.773321 4.358021 2.567414 3.791599 1.784802 0.000000 6.918314 6.328335 4.019137 3.371295 2.197475 2.193883 4.344228 3.503445 3.507466 2.786779 2.784516 1.108601 5.489023 6.465083 6.947533 4.193124 2.530499 2.524870 5.064155 5.066568 3.800980 4.353356 4.345563 3.801900 2.576982 3.796727 3.794151 2.572307 0.000000 5.643007 5.494688 3.397281 3.985485 2.193783 2.194164 4.343185 2.783275 2.791656 3.504057 3.504368 1.108460 4.561332 5.641620 5.924963 5.032109 2.519374 2.521790 5.067628 5.073163 2.578643 3.788095 3.792094 2.584134 3.796681 4.357309 4.358741 3.794933 1.785393 0.000000 2.434651 2.064972 2.168674 4.723967 4.156273 4.172762 3.532278 2.724378 2.752275 4.995300 5.007469 4.480448 1.107869 2.171425 2.534680 5.644406 4.812771 4.839422 3.837844 3.856199 2.450629 3.082211 3.146250 2.484245 6.014782 5.224161 5.245842 6.024146 5.587684 4.345336 0.000000 3.934354 2.678315 3.570132 5.665315 6.079540 5.589722 4.187653 4.731321 4.083868 6.446918 5.984523 6.382398 2.181723 1.104070 3.504449 6.278191 6.906337 6.155999 4.362922 3.875206 4.810722 4.884557 3.768540 4.166969 7.492157 6.580026 5.781359 7.092428 7.436153 6.467519 2.479784 0.000000 4.791253 2.768429 2.949014 4.363552 5.443712 4.834975 2.908291 4.361096 3.573251 5.410184 4.793907 5.798676 2.213423 1.106485 4.049939 4.777426 6.398993 5.495921 3.120779 2.305773 4.832718 4.518028 3.123820 4.125805 6.400502 5.548816 4.469952 5.881665 6.737772 6.182935 3.109137 1.788260 0.000000 4.780058 3.432362 2.890270 4.744920 5.358815 4.222104 3.522569 4.309770 2.776871 5.715487 4.662759 5.291274 2.202060 1.102886 4.488560 5.420179 6.323651 4.614075 4.135058 3.069609 4.460978 4.824639 2.156169 2.977668 6.640947 6.128896 4.333448 5.746720 6.274079 5.431334 2.542153 1.783217 1.785669 0.000000 3.234776 1.022862 2.960012 4.460532 4.805178 5.480962 3.020261 3.508267 4.386268 4.828834 5.500623 5.786697 2.162171 2.730405 2.071061 4.910904 5.432839 6.439890 2.422322 3.284384 4.012379 3.009926 4.602307 4.814232 5.922792 4.496024 5.671588 6.489317 6.738980 6.136304 2.985354 2.977496 2.617860 3.779357 0.000000 2.088864 2.076136 4.405406 6.171144 5.643390 6.885988 4.924454 4.246847 5.794107 6.042173 7.216415 6.772929 3.467977 4.370565 1.115544 6.743236 5.887838 7.838451 4.298895 5.432655 4.308611 3.477430 6.254883 5.864711 7.102000 5.552279 7.591763 8.136995 7.742909 6.847815 3.626184 4.214333 4.641931 5.370006 2.289310 0.000000 C13H21NO 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 0 186.14519999999993 AuxInfo=1/0/N:14,10,11,12,7,8,9,15,13,4,5,6,3,2,1/E:(2,3,4)(5,6,7)(10,11,12)/CRV:8.3,15.1/rA:36O1NCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s2s3;s13;s1s2;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0791793 0.4440826 0.4055909 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= 8778 NPrTT= 43743 LenC2= 8383 LenP2D= 28729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.28D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 190 190 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -636.748689295891 -636.653340111280 0.095349184611 -636.976686094866 -0.323345983586 -636.780629648281 0.196056446584 -637.090135402966 -0.309505754685 -637.123294955916 -0.033159552950 -637.124278387534 -0.000983431618 -637.124451128505 -0.000172740971 -637.124481831668 -0.000030703163 -637.124847936543 -0.000366104875 -637.124848950193 -0.000001013650 -637.124848960976 -0.000000010783 -637.124849062456 -0.000000101480 -637.124849071655 -0.000000009199 -637.124849074666 -0.000000003011 -637.124849074719 -0.000000000053 -637.124849074741 -0.000000000022 -637.124849075 17 6.337538022550e+02 -3.691490593000e+03 1.315702300982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 402653184 MDV= 230868687 LenX= 230868687 LenY= 230831382 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= 18528 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257516. 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= 18528 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= 7.70D-15 1.00D-09 XBig12= 1.34D+02 4.25D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.70D-15 1.00D-09 XBig12= 1.60D+01 9.85D-01. 108 vectors produced by pass 2 Test12= 7.70D-15 1.00D-09 XBig12= 4.02D-02 2.86D-02. 108 vectors produced by pass 3 Test12= 7.70D-15 1.00D-09 XBig12= 1.42D-05 2.82D-04. 53 vectors produced by pass 4 Test12= 7.70D-15 1.00D-09 XBig12= 1.00D-09 4.07D-06. 3 vectors produced by pass 5 Test12= 7.70D-15 1.00D-09 XBig12= 1.03D-13 4.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 488 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.135 5.554 132.970 -0.324 2.139 126.910 224.481 20.106 226.829 7.515 17.782 236.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2473.300S 2017-05-22T18:16:05.000+02:00 -18.72988 -14.02527 -9.98971 -9.93712 -9.90819 -9.89732 -9.89521 -9.89189 -9.89100 -9.89018 -9.88693 -9.88534 -9.88380 -9.88204 -9.87856 -0.93766 -0.84425 -0.78533 -0.71565 -0.69046 -0.68819 -0.66404 -0.59845 -0.59791 -0.58261 -0.54293 -0.51909 -0.51764 -0.50974 -0.46881 -0.45586 -0.41414 -0.40619 -0.39887 -0.39771 -0.39574 -0.37687 -0.37036 -0.35801 -0.35341 -0.34719 -0.34310 -0.33907 -0.33861 -0.33102 -0.32013 -0.30765 -0.28257 -0.28050 -0.28037 -0.27907 -0.27620 -0.24777 -0.23778 -0.23650 -0.21153 -0.19811 -0.02190 0.05061 0.06997 0.08416 0.10008 0.10418 0.10663 0.10903 0.11477 0.12171 0.12721 0.12933 0.13095 0.14010 0.14973 0.15357 0.15590 0.16126 0.16720 0.17304 0.18119 0.18686 0.19083 0.19502 0.19897 0.20536 0.20907 0.21377 0.21610 0.22213 0.23012 0.23248 0.23940 0.24037 0.24543 0.26434 0.27214 0.27884 0.28091 0.29470 0.30268 0.30853 0.31234 0.32049 0.32831 0.34257 0.35852 0.36774 0.36807 0.37789 0.38097 0.39969 0.40502 0.40743 0.43145 0.43846 0.46387 0.46940 0.47070 0.47520 0.48768 0.49741 0.50864 0.51361 0.52658 0.52850 0.54538 0.54645 0.56536 0.57209 0.59555 0.61579 0.65082 0.69778 0.70953 0.71704 0.73258 0.73670 0.77347 0.77822 0.81047 0.81606 0.83375 0.83978 0.84674 0.88226 0.91844 0.94549 0.94944 0.95521 0.96092 1.03072 1.04108 1.04835 1.05604 1.06447 1.08132 1.09184 1.10191 1.11247 1.12122 1.12938 1.15302 1.18280 1.18466 1.21052 1.22764 1.24114 1.26006 1.26241 1.27493 1.29926 1.35047 1.37800 1.40203 1.43759 1.48216 1.52887 1.54139 1.68632 22.40583 22.45101 22.57247 22.60245 22.60309 22.63232 22.67688 22.68531 22.68647 22.69093 22.70820 22.71731 22.72075 31.46993 41.53564 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 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 H H -0.271195 -0.327080 0.494679 -0.105233 -0.106864 -0.103502 -0.561568 -0.526959 -0.545261 -0.450946 -0.453103 -0.451628 -0.153659 -0.764660 -0.067696 0.195536 0.199235 0.196519 0.186296 0.203973 0.221196 0.208337 0.198825 0.206632 0.196965 0.191133 0.190986 0.198487 0.196345 0.196741 0.266870 0.236066 0.210255 0.234338 0.295322 0.164617 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 O N C C C C C C C C C C C C C -0.271195 -0.031758 0.494679 0.090303 0.092371 0.093017 -0.171298 -0.097426 -0.139804 -0.062847 -0.063629 -0.058541 0.113211 -0.084002 0.096921 0.00000 8.03297185e-01 9.53697142e-01 1.08690501e+00 1.51134922e+02 5.55422503e+00 1.32970195e+02 -3.23600930e-01 2.13851470e+00 1.26910443e+02 -30.1913 -7.3831 -0.0009 -0.0006 -0.0004 18.0421 39.5912 50.2648 146.1398 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 37.8453 46.4167 146.1176 161.2981 183.9397 225.0378 235.1274 294.6680 301.2184 310.2458 340.2099 377.9296 395.8536 405.0721 420.0301 425.6011 450.1611 485.3994 576.5080 599.3255 637.2373 641.9764 684.5937 749.2073 770.7795 807.5547 811.4834 855.5161 868.4663 871.0815 873.6742 894.6712 932.2403 938.8319 961.6698 964.5766 967.8059 976.5101 1017.2583 1046.4983 1049.8132 1051.2056 1076.7641 1083.2639 1100.7900 1106.8438 1108.9224 1112.8068 1115.2000 1147.2934 1184.2363 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