Gaussian 09 GINC-KIMIK2072 CBGUSER 000292120 EM64L-G09RevD.01 10-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 363.15416099999976 0 1 AuxInfo=1/0/N:21,26,24,25,22,23,13,16,15,18,20,11,12,14,19,17,10,9,8,7,6,4,2,5,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,15.3,16.3,19.1,20.1,21.1,26.4/rA:43P4OOOOO1O1O1NNCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;s3;s2s11;s11;s2s9s13;s4s12;s9;s7s9s10;s16;s8s10s18;s5;s18;s20;s20;s22;s23;s24s25;s11;s12;s13;s13;s14;s15;s15;s16;s10;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32246.inp" -scrdir="/scratch/" chk=000292120.chk nprocshared=4 mem=3GB #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 000292120 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 31 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 4 5 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 18 18 20 20 21 21 21 22 22 23 23 24 24 25 25 26 3 4 5 6 12 14 11 15 20 17 19 14 16 17 17 19 35 12 13 27 15 28 14 29 30 31 32 33 18 34 19 21 22 23 36 37 38 24 39 25 40 26 41 26 42 43 1.6378 1.6383 1.6675 1.4563 1.4537 1.4357 1.4398 1.4387 1.3915 1.2153 1.2108 1.4972 1.4085 1.4363 1.4103 1.4407 1.032 1.5521 1.5363 1.1155 1.5342 1.1173 1.5325 1.1171 1.1047 1.1229 1.1191 1.1099 1.3569 1.0958 1.4725 1.4899 1.3989 1.4034 1.0991 1.0983 1.1055 1.3982 1.0945 1.3958 1.0854 1.3989 1.0911 1.4 1.09 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 3 3 3 4 4 5 12 1 1 1 14 14 16 17 17 19 3 3 3 12 12 13 2 2 2 11 11 15 11 11 11 14 14 29 2 2 2 9 9 13 4 4 4 12 12 32 9 9 18 7 7 9 16 16 19 8 8 10 5 5 22 18 18 18 36 36 37 20 20 24 20 20 25 22 22 26 23 23 26 24 24 25 1 1 1 1 1 1 2 3 4 5 9 9 9 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 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 5 6 5 6 6 14 11 15 20 16 17 17 19 35 35 12 13 27 13 27 27 11 15 28 15 28 28 14 29 30 29 30 30 9 13 31 13 31 31 12 32 33 32 33 33 18 34 34 9 10 10 19 21 21 10 18 18 22 23 23 36 37 38 37 38 38 24 39 39 25 40 40 26 41 41 26 42 42 25 43 43 103.6861 97.0671 115.8267 101.4831 116.0011 119.8065 111.8395 118.6952 115.9393 120.114 121.0615 117.6518 120.9528 125.3289 116.7227 117.9446 117.3702 103.6719 105.2967 105.3886 111.7126 113.3652 107.0248 104.7779 105.1872 119.8213 109.7917 109.151 106.803 109.1011 112.3555 110.6441 113.4393 104.4862 107.0886 107.7294 105.1392 112.4321 108.6893 115.2056 116.6999 101.5763 107.7461 109.3903 111.4336 109.4358 122.1719 115.8191 122.0081 121.297 122.8582 115.8248 121.2515 122.1948 116.5527 117.0905 128.4869 114.4226 123.6421 113.5869 122.671 111.7181 112.0297 111.3688 108.1975 106.5407 106.6891 117.7954 122.196 120.0078 118.1854 120.1575 121.6524 120.7888 119.2529 119.9583 120.3839 119.6695 119.9465 120.1736 119.9206 119.9058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 5 6 3 4 6 14 14 14 12 12 12 1 1 1 1 1 1 1 1 16 16 16 17 17 17 14 14 17 17 14 14 16 16 19 19 35 35 17 17 35 35 3 3 3 13 13 13 27 27 27 3 3 3 12 12 12 27 27 27 2 2 2 11 11 11 28 28 28 11 11 11 29 29 29 30 30 30 9 9 34 34 16 16 21 21 16 16 16 19 19 19 5 5 23 23 5 5 22 22 20 20 39 39 20 20 40 40 22 22 41 41 23 23 42 42 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 3 3 3 4 4 4 5 5 5 12 12 12 14 14 14 11 11 11 15 15 15 20 20 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 11 11 11 15 15 15 20 20 20 11 15 28 9 13 31 12 13 27 12 32 33 22 23 2 13 31 2 13 31 18 34 18 34 7 10 7 10 7 9 7 9 8 18 8 18 2 15 28 2 15 28 2 15 28 14 29 30 14 29 30 14 29 30 4 32 33 4 32 33 4 32 33 2 9 31 2 9 31 2 9 31 19 21 19 21 8 10 8 10 36 37 38 36 37 38 24 39 24 39 25 40 25 40 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 43 -49.9689 53.7203 -178.2215 56.034 -44.259 -175.8211 160.3114 -94.1155 35.0763 11.7326 139.9506 -105.0146 111.7237 -9.4346 -132.7793 31.5436 147.231 -93.4496 -43.8998 -162.7398 82.2877 -41.4335 142.1226 -55.7046 62.4322 -168.8103 117.7208 -124.1423 4.6151 175.7968 -4.5349 2.5885 -177.7432 5.7398 -175.8448 179.1728 -2.4118 179.7097 1.3216 -1.0162 -179.4043 179.7889 -0.2794 0.5228 -179.5455 105.6633 -13.2179 -140.6729 -9.0792 -127.9603 104.5847 -132.6074 108.5115 -18.9436 -120.2771 -0.6523 114.73 3.6191 123.244 -121.3738 126.0913 -114.2839 1.0983 -100.2934 14.2353 135.3759 19.7216 134.2503 -104.6091 147.4708 -98.0005 23.1401 3.1666 -114.5916 120.1364 -115.4572 126.7847 1.5126 127.4975 9.7394 -115.5327 -1.4536 178.9154 178.8986 -0.7325 -179.7895 0.2881 -0.1385 179.9391 64.2007 -57.3868 -176.7921 -115.4467 122.9658 3.5605 -176.5552 3.7848 -0.4271 179.9129 176.6032 -2.6265 0.12 -179.1097 0.3594 -179.7472 -179.9728 -0.0795 0.2611 -179.8307 179.4787 -0.6131 0.0048 179.951 -179.8878 0.0584 -0.3244 179.7293 179.7676 -0.1786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 258 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 43 43 43 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= 18915 NPrTT= 96737 LenC2= 15006 LenP2D= 45990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 9.20D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00201 0.00301 0.00386 0.00671 0.01030 0.01240 0.01298 0.01390 0.01527 0.01759 0.02014 0.02045 0.02074 0.02095 0.02104 0.02105 0.02107 0.02112 0.02117 0.02120 0.02124 0.02187 0.02458 0.02991 0.03368 0.03684 0.04038 0.04283 0.04688 0.04839 0.05071 0.05139 0.05720 0.05858 0.05893 0.06706 0.06786 0.07114 0.07489 0.08348 0.08538 0.08904 0.09416 0.11410 0.11950 0.12247 0.12939 0.13885 0.15364 0.15637 0.15980 0.15988 0.15998 0.16001 0.16002 0.16015 0.16035 0.16258 0.16339 0.16852 0.18025 0.18522 0.20448 0.21314 0.22002 0.22023 0.22773 0.23480 0.23606 0.24226 0.24434 0.24885 0.24979 0.25119 0.25212 0.26572 0.27876 0.28314 0.28646 0.28866 0.31206 0.31608 0.31762 0.31813 0.31953 0.32049 0.32579 0.33061 0.33215 0.33517 0.33624 0.33895 0.34065 0.34194 0.34394 0.34684 0.34812 0.34972 0.35004 0.35320 0.35419 0.36464 0.38221 0.38535 0.39665 0.40054 0.40672 0.41621 0.41828 0.42150 0.42501 0.42544 0.44020 0.45604 0.45793 0.45871 0.46357 0.49126 0.52186 0.74367 0.95682 0.98847 RFO step: Lambda=-9.32812602D-08. 1 2 0.00132580 0.00000074 0.00000048 0.00000033 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 R39 R40 R41 R42 R43 R44 R45 R46 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 A79 A80 A81 A82 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 3.25156 3.27239 3.30589 2.97187 2.79979 2.80827 2.82630 2.81284 2.70515 2.38154 2.38967 2.78721 2.64341 2.68480 2.64852 2.69537 1.93760 2.93552 2.89459 2.08457 2.90202 2.10438 2.92962 2.07906 2.08878 2.08086 2.08059 2.09121 2.59595 2.06533 2.78392 2.84994 2.66891 2.66616 2.08821 2.08542 2.08814 2.67135 2.06885 2.66893 2.06804 2.67149 2.06970 2.67325 2.07003 2.06901 1.79873 1.70203 2.02016 1.81539 1.99823 2.08490 1.90634 2.07082 2.01896 2.17130 2.10307 2.05310 2.12675 2.23959 2.01301 2.03058 1.97653 1.82490 1.88982 1.79009 1.96961 2.00895 1.84044 1.91651 1.90077 2.06382 1.87787 1.86015 1.79820 1.94424 1.92533 1.95410 1.93744 1.90319 1.89862 1.84472 1.90758 1.99579 1.86195 1.95392 2.00340 1.81084 1.90131 1.91445 1.91172 1.91929 2.15869 2.00326 2.12053 2.15341 2.15116 1.97850 2.06805 2.15711 2.05790 2.09843 2.19019 1.99455 2.14402 2.01169 2.12657 1.93113 1.94641 1.93304 1.89662 1.85482 1.89905 2.06536 2.10797 2.10985 2.07563 2.08704 2.12046 2.10958 2.07739 2.09619 2.10047 2.08439 2.09832 2.08867 2.09752 2.09699 -0.81563 1.04039 -3.01045 0.83691 -0.93152 3.04581 2.93233 -1.50889 0.74557 0.24413 2.48553 -1.76689 2.31755 0.16686 -1.93887 0.80530 2.74028 -1.39282 -0.88616 -2.97490 1.26437 -0.50766 2.67913 -0.82080 1.23651 -2.87670 2.29661 -1.92927 0.24072 3.13935 0.03798 0.02298 -3.07839 0.02175 -3.13565 3.13881 -0.01858 3.12579 -0.00003 -0.01108 -3.13690 -3.13287 0.01424 0.00396 -3.13211 1.39758 -0.75269 -2.85888 -0.55874 -2.70902 1.46799 -2.73072 1.40219 -0.70399 -1.41845 0.67936 2.79554 0.64808 2.74590 -1.42111 2.79381 -1.39156 0.72462 -1.29901 0.73115 2.83922 0.81271 2.84287 -1.33224 2.92798 -1.32504 0.78303 -0.51390 -2.60170 1.56134 -2.60492 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0.00017 0.00009 0.00011 0.00015 0.00024 0.00020 0.00008 0.00017 0.00013 0.00016 0.00025 0.00020 -0.00048 -0.00050 -0.00044 -0.00040 -0.00043 -0.00037 -0.00038 -0.00040 -0.00034 -0.00040 -0.00034 -0.00019 -0.00052 -0.00045 -0.00030 -0.00047 -0.00041 -0.00025 -0.00014 -0.00030 -0.00013 -0.00029 -0.00010 0.00021 0.00005 0.00036 0.00130 0.00121 0.00137 0.00114 0.00105 0.00121 0.00003 0.00008 0.00002 0.00007 -0.00005 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00008 -0.00005 0.00006 -0.00001 0.00004 -0.00003 0.00005 0.00003 0.00003 0.00001 -0.00007 -0.00005 0.00000 0.00002 0.00015 -0.00016 0.00006 -0.00012 0.00012 0.00006 0.00020 0.00013 0.00005 -0.00007 -0.00009 -0.00008 0.00000 0.00010 0.00004 0.00001 0.00001 0.00012 0.00002 -0.00004 0.00010 -0.00003 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00005 0.00001 0.00004 0.00000 -0.00005 0.00001 -0.00005 0.00004 0.00005 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00021 0.00002 0.00012 0.00005 0.00008 -0.00008 0.00008 -0.00029 -0.00006 -0.00023 -0.00008 0.00008 -0.00001 0.00005 -0.00011 0.00006 -0.00008 -0.00008 -0.00003 0.00014 0.00001 0.00003 -0.00002 0.00003 -0.00013 0.00014 0.00005 -0.00009 0.00006 -0.00004 0.00001 0.00002 0.00002 -0.00006 -0.00008 -0.00003 0.00012 0.00009 -0.00013 0.00003 0.00011 -0.00003 -0.00010 -0.00003 -0.00001 0.00006 0.00001 0.00002 -0.00003 0.00009 -0.00005 -0.00004 0.00005 0.00008 -0.00012 0.00011 -0.00005 -0.00005 -0.00013 0.00011 0.00002 0.00003 -0.00002 0.00000 0.00007 0.00012 -0.00021 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00117 -0.00115 -0.00118 0.00076 0.00079 0.00080 0.00017 -0.00004 0.00005 -0.00068 -0.00051 -0.00067 0.00055 0.00050 0.00041 0.00062 0.00071 0.00069 0.00016 0.00016 0.00015 -0.00085 -0.00077 0.00002 -0.00001 -0.00001 -0.00079 -0.00083 -0.00082 -0.00057 -0.00071 0.00028 0.00013 0.00084 0.00063 0.00002 -0.00019 -0.00011 0.00010 -0.00008 0.00013 -0.00001 -0.00007 -0.00004 -0.00010 0.00054 0.00042 0.00040 0.00059 0.00047 0.00045 0.00044 0.00033 0.00031 -0.00017 -0.00013 -0.00023 -0.00024 -0.00020 -0.00029 -0.00010 -0.00006 -0.00016 -0.00095 -0.00094 -0.00089 -0.00085 -0.00084 -0.00079 -0.00076 -0.00075 -0.00070 -0.00013 -0.00006 0.00002 -0.00012 -0.00006 0.00002 -0.00007 -0.00001 0.00007 -0.00024 -0.00048 -0.00008 -0.00032 0.00006 0.00013 0.00029 0.00036 0.00012 0.00002 0.00030 -0.00012 -0.00022 0.00005 0.00009 0.00016 0.00000 0.00008 -0.00012 -0.00004 -0.00004 0.00004 -0.00001 0.00001 -0.00009 -0.00007 0.00008 0.00002 0.00000 -0.00006 0.00006 0.00003 0.00003 0.00000 -0.00009 -0.00006 -0.00003 0.00000 3.25171 3.27223 3.30595 2.97176 2.79991 2.80832 2.82650 2.81297 2.70520 2.38146 2.38957 2.78714 2.64341 2.68490 2.64856 2.69538 1.93760 2.93564 2.89460 2.08453 2.90212 2.10435 2.92957 2.07906 2.08878 2.08083 2.08056 2.09120 2.59590 2.06534 2.78396 2.84994 2.66886 2.66618 2.08816 2.08546 2.08819 2.67138 2.06885 2.66893 2.06805 2.67149 2.06970 2.67328 2.07003 2.06901 1.79852 1.70204 2.02028 1.81544 1.99831 2.08481 1.90642 2.07053 2.01890 2.17107 2.10299 2.05318 2.12674 2.23964 2.01290 2.03064 1.97645 1.82482 1.88979 1.79023 1.96962 2.00898 1.84042 1.91654 1.90064 2.06396 1.87792 1.86006 1.79825 1.94419 1.92534 1.95413 1.93746 1.90313 1.89854 1.84469 1.90770 1.99588 1.86182 1.95395 2.00351 1.81081 1.90121 1.91442 1.91172 1.91935 2.15870 2.00328 2.12050 2.15350 2.15111 1.97846 2.06809 2.15719 2.05778 2.09854 2.19014 1.99449 2.14388 2.01180 2.12659 1.93116 1.94640 1.93304 1.89669 1.85494 1.89884 2.06534 2.10800 2.10983 2.07564 2.08703 2.12046 2.10959 2.07738 2.09620 2.10045 2.08440 2.09833 2.08868 2.09751 2.09699 -0.81679 1.03923 -3.01163 0.83767 -0.93073 3.04660 2.93249 -1.50893 0.74562 0.24345 2.48502 -1.76756 2.31810 0.16736 -1.93845 0.80592 2.74099 -1.39214 -0.88600 -2.97474 1.26452 -0.50851 2.67836 -0.82078 1.23649 -2.87670 2.29582 -1.93009 0.23989 3.13878 0.03726 0.02325 -3.07826 0.02259 -3.13501 3.13883 -0.01878 3.12568 0.00007 -0.01116 -3.13677 -3.13288 0.01417 0.00392 -3.13221 1.39812 -0.75228 -2.85848 -0.55816 -2.70855 1.46844 -2.73027 1.40252 -0.70368 -1.41863 0.67923 2.79531 0.64785 2.74570 -1.42141 2.79371 -1.39162 0.72446 -1.29996 0.73021 2.83833 0.81186 2.84203 -1.33303 2.92722 -1.32579 0.78233 -0.51403 -2.60177 1.56136 -2.60505 1.59040 -0.52965 1.54674 -0.54100 -2.66105 -0.00713 -3.13124 3.09179 -0.03232 3.13711 -0.01027 -0.02095 3.11485 2.10380 -0.00959 -2.12701 -1.02041 -3.13380 1.03197 -3.10475 0.03274 -0.01135 3.12613 3.09895 -0.03227 0.00214 -3.12908 0.01106 -3.13768 -3.12642 0.00803 0.00757 -3.13715 3.13859 -0.00613 -0.00170 3.13661 -3.13608 0.00224 -0.00780 3.13707 3.13695 -0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000014 0.004929 0.001326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.754402e-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 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 4 5 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 18 18 20 20 21 21 21 22 22 23 23 24 24 25 25 26 3 4 5 6 12 14 11 15 20 17 19 14 16 17 17 19 35 12 13 27 15 28 14 29 30 31 32 33 18 34 19 21 22 23 36 37 38 24 39 25 40 26 41 26 42 43 1.7207 1.7317 1.7494 1.5726 1.4816 1.4861 1.4956 1.4885 1.4315 1.2603 1.2646 1.4749 1.3988 1.4207 1.4015 1.4263 1.0253 1.5534 1.5317 1.1031 1.5357 1.1136 1.5503 1.1002 1.1053 1.1011 1.101 1.1066 1.3737 1.0929 1.4732 1.5081 1.4123 1.4109 1.105 1.1036 1.105 1.4136 1.0948 1.4123 1.0944 1.4137 1.0952 1.4146 1.0954 1.0949 -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 = 0.0001|-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|-DE/DX = 0.0|-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 A79 A80 A81 A82 3 3 3 4 4 5 12 1 1 1 14 14 16 17 17 19 3 3 3 12 12 13 2 2 2 11 11 15 11 11 11 14 14 29 2 2 2 9 9 13 4 4 4 12 12 32 9 9 18 7 7 9 16 16 19 8 8 10 5 5 22 18 18 18 36 36 37 20 20 24 20 20 25 22 22 26 23 23 26 24 24 25 1 1 1 1 1 1 2 3 4 5 9 9 9 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 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 5 6 5 6 6 14 11 15 20 16 17 17 19 35 35 12 13 27 13 27 27 11 15 28 15 28 28 14 29 30 29 30 30 9 13 31 13 31 31 12 32 33 32 33 33 18 34 34 9 10 10 19 21 21 10 18 18 22 23 23 36 37 38 37 38 38 24 39 39 25 40 40 26 41 41 26 42 42 25 43 43 103.0596 97.5189 115.7464 104.0144 114.49 119.4557 109.2251 118.6493 115.678 124.4064 120.4973 117.6341 121.8536 128.319 115.337 116.3435 113.247 104.5592 108.2787 102.5647 112.8501 115.1044 105.4493 109.808 108.9061 118.248 107.594 106.5786 103.0292 111.3966 110.313 111.9618 111.0074 109.0447 108.783 105.6944 109.2964 114.3505 106.6821 111.9512 114.7865 103.7534 108.9373 109.6898 109.5337 109.9673 123.6837 114.7781 121.4972 123.3815 123.2524 113.3595 118.4903 123.5933 117.9089 120.2314 125.4885 114.2792 122.843 115.2612 121.8434 110.6456 111.5211 110.755 108.6684 106.2735 108.8075 118.3362 120.7777 120.8856 118.9251 119.5788 121.4934 120.8703 119.0257 120.1027 120.3482 119.4268 120.2248 119.6722 120.1789 120.1487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 3 5 6 3 4 6 14 14 14 12 12 12 1 1 1 1 1 1 1 1 16 16 16 17 17 17 14 14 17 17 14 14 16 16 19 19 35 35 17 17 35 35 3 3 3 13 13 13 27 27 27 3 3 3 12 12 12 27 27 27 2 2 2 11 11 11 28 28 28 11 11 11 29 29 29 30 30 30 9 9 34 34 16 16 21 21 16 16 16 19 19 19 5 5 23 23 5 5 22 22 20 20 39 39 20 20 40 40 22 22 41 41 23 23 42 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 3 3 3 4 4 4 5 5 5 12 12 12 14 14 14 11 11 11 15 15 15 20 20 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 11 11 11 15 15 15 20 20 20 11 15 28 9 13 31 12 13 27 12 32 33 22 23 2 13 31 2 13 31 18 34 18 34 7 10 7 10 7 9 7 9 8 18 8 18 2 15 28 2 15 28 2 15 28 14 29 30 14 29 30 14 29 30 4 32 33 4 32 33 4 32 33 2 9 31 2 9 31 2 9 31 19 21 19 21 8 10 8 10 36 37 38 36 37 38 24 39 24 39 25 40 25 40 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 -46.732 59.6099 -172.4863 47.9514 -53.3719 174.5118 168.0099 -86.4531 42.718 13.9879 142.4102 -101.2351 132.786 9.5604 -111.089 46.1404 157.0066 -79.8029 -50.7731 -170.4492 72.4433 -29.0867 153.5029 -47.0283 70.8466 -164.8225 131.5862 -110.5389 13.792 179.8714 2.1759 1.3164 -176.379 1.2459 -179.6592 179.8405 -1.0647 179.0944 -0.0018 -0.6351 -179.7312 -179.5001 0.8162 0.227 -179.4567 80.0755 -43.1262 -163.8015 -32.0135 -155.2153 84.1094 -156.4585 80.3397 -40.3355 -81.2713 38.9245 160.1724 37.1325 157.3283 -81.4237 160.0736 -79.7305 41.5174 -74.4279 41.8917 162.6755 46.5649 162.8845 -76.3317 167.7609 -75.9194 44.8643 -29.4445 -149.0667 89.4584 -149.2512 91.1266 -30.3483 88.6257 -30.9964 -152.4713 -0.3948 -179.3795 177.1512 -1.8335 179.7398 -0.5958 -1.2172 178.4472 120.532 -0.5505 -121.8855 -58.4582 -179.5407 59.1243 -177.8938 1.8665 -0.6508 179.1096 177.5637 -1.8468 0.1248 -179.2857 0.6346 -179.7761 -179.1255 0.4637 0.4292 -179.7466 179.828 -0.3478 -0.1009 179.7129 -179.6857 0.1281 -0.4418 179.7444 179.7355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 363.15416099999976 AuxInfo=1/0/N:21,26,24,25,22,23,13,16,15,18,20,11,12,14,19,17,10,9,8,7,6,4,2,5,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,15.3,16.3,19.1,20.1,21.1,26.4/rA:43P4OOOOO1O1O1NNCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;s3;s2s11;s11;s2s9s13;s4s12;s9;s7s9s10;s16;s8s10s18;s5;s18;s20;s20;s22;s23;s24s25;s11;s12;s13;s13;s14;s15;s15;s16;s10;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.065604 0.000000 1.637836 3.390344 0.000000 1.638304 3.283720 2.576099 0.000000 1.667515 4.506812 2.476921 2.559760 0.000000 1.456283 5.334965 2.623253 2.626147 2.704722 0.000000 7.151569 3.780579 5.983221 6.621509 7.911477 8.102947 0.000000 9.788195 6.109150 8.577494 9.347682 9.800058 11.070858 4.572807 0.000000 5.876581 2.359281 4.671093 5.483840 6.225847 7.080181 2.313747 4.077937 0.000000 8.273931 4.548198 7.045299 7.783698 8.616548 9.441901 2.307753 2.265054 2.411837 0.000000 2.649578 2.417294 1.439845 2.987266 2.878026 3.925049 5.196018 7.265271 3.501990 5.897889 0.000000 3.038269 1.453661 2.556752 2.531200 3.131307 4.450117 5.078572 6.974062 3.337280 5.665071 1.552096 0.000000 3.821489 2.397903 2.340713 4.013524 4.370586 4.878265 3.912866 6.389433 2.518179 4.791743 1.536269 2.456545 0.000000 4.541703 1.435729 3.399986 4.152338 5.145130 5.673228 2.779906 5.571570 1.497194 3.777126 2.463712 2.393169 1.532503 0.000000 2.610722 2.367388 2.992550 1.438689 2.841429 3.899967 6.067571 8.255488 4.648042 6.884840 2.670391 1.534172 3.715380 3.558557 0.000000 6.226835 2.910903 5.075445 5.916134 6.197524 7.552112 3.583473 3.609304 1.408477 2.776297 3.701645 3.459369 3.125558 2.530111 4.873219 0.000000 7.051689 3.436878 5.840325 6.563091 7.563671 8.155582 1.215264 3.584606 1.436332 1.410331 4.814027 4.636085 3.633589 2.510117 5.802496 2.475456 0.000000 7.561554 4.160821 6.407173 7.225180 7.433405 8.898493 4.086438 2.419361 2.420768 2.449142 5.023301 4.746301 4.411140 3.785775 6.109774 1.356875 2.871420 0.000000 8.592434 4.932747 7.383507 8.164435 8.658241 9.866116 3.640039 1.210770 2.871704 1.440734 6.083298 5.807985 5.201375 4.366195 7.109430 2.466270 2.532733 1.472504 0.000000 2.654296 5.742766 3.790171 3.398507 1.391516 3.178266 9.256315 11.028462 7.556709 9.929398 4.264481 4.362414 5.762096 6.494622 3.779516 7.452430 8.902010 8.640497 9.911051 0.000000 8.255141 5.188809 7.187266 7.998211 7.834098 9.641380 5.576110 2.917566 3.798801 3.803939 5.762496 5.470676 5.432049 5.021037 6.794969 2.493054 4.360943 1.489942 2.519856 8.917035 0.000000 3.152297 6.826305 4.433744 4.114152 2.459705 3.008420 10.195539 12.257762 8.646763 11.049408 5.236203 5.514887 6.640534 7.477892 4.846720 8.656279 9.948854 9.883153 11.117731 1.398917 10.214908 0.000000 3.800793 6.102188 4.798570 4.143993 2.338523 4.514093 9.769333 11.052021 7.905595 10.182792 4.916569 4.704250 6.452366 7.021105 4.109356 7.593166 9.284576 8.662021 10.000493 1.403404 8.743975 2.458879 0.000000 4.511524 8.049395 5.821593 5.293715 3.700731 4.289641 11.520007 13.419355 9.917229 12.303976 6.551663 6.715561 7.992579 8.788800 5.948520 9.843095 11.239755 11.025345 12.303945 2.395057 11.248286 1.398242 2.809080 0.000000 4.982114 7.454643 6.100404 5.319988 3.624032 5.440527 11.149549 12.341604 9.286425 11.541885 6.302261 6.077648 7.838292 8.408884 5.375970 8.934482 10.663812 9.959362 11.317303 2.401678 9.948615 2.818303 1.395751 2.426026 0.000000 5.271048 8.326078 6.531417 5.806704 4.153367 5.351001 11.955081 13.462178 10.204909 12.531037 7.006683 6.957225 8.518470 9.201498 6.174696 9.970491 11.565162 11.064105 12.398665 2.766881 11.133939 2.431964 2.425854 1.398899 1.399990 0.000000 3.124251 3.266542 2.040820 3.737803 2.791905 4.368113 5.930798 7.378286 4.004968 6.298456 1.115497 2.221344 2.227943 3.291718 3.340953 3.843421 5.384886 5.044460 6.255150 4.086943 5.525643 5.113834 4.613004 6.357872 5.966687 6.721241 0.000000 3.838638 2.052441 3.397105 3.397273 3.459353 5.292172 5.497156 6.592359 3.467934 5.627805 2.198131 1.117313 3.090323 2.980583 2.174111 3.136291 4.829463 4.273981 5.496061 4.555811 4.741530 5.848689 4.588246 6.935598 5.927133 6.973484 2.368197 0.000000 3.772970 3.127034 2.268343 4.133972 4.659919 4.538461 4.125017 7.176703 3.313438 5.403330 2.175134 3.230907 1.117097 2.191714 4.204792 4.137300 4.150658 5.376076 6.005874 6.021038 6.464962 6.697306 6.905706 8.087764 8.258195 8.779017 2.923586 4.043707 0.000000 4.646752 3.223207 3.077730 5.012584 4.965747 5.676443 4.096246 5.958985 2.577928 4.583308 2.207177 3.237938 1.104741 2.217184 4.633518 2.909074 3.641889 4.027952 4.833567 6.334787 4.952774 7.226437 6.962877 8.554409 8.334346 9.045153 2.398936 3.582852 1.756637 0.000000 4.903206 2.040681 3.866879 4.386434 5.792450 5.849023 2.283744 5.991993 2.140093 3.933895 3.274401 3.183432 2.252833 1.122923 4.020942 3.432323 2.533953 4.550748 4.833515 7.117232 5.900266 7.987603 7.744183 9.316941 9.112370 9.820250 4.227316 3.925689 2.404899 2.991761 0.000000 3.481509 2.322932 3.829201 1.992047 3.925584 4.608249 5.783513 8.162505 4.667162 6.705388 3.475695 2.178515 4.192740 3.634537 1.119050 5.044783 5.625763 6.212269 7.045810 4.771169 7.006031 5.764334 5.030241 6.807119 6.209786 7.003245 4.271830 2.775157 4.639664 5.166733 3.869854 0.000000 3.014653 3.232481 3.654761 2.067661 2.666976 4.273702 7.005560 8.736984 5.402303 7.589703 3.306869 2.197761 4.549442 4.476598 1.109936 5.377609 6.622502 6.523946 7.639676 3.289381 6.991136 4.479614 3.285802 5.408969 4.488304 5.417289 3.674330 2.344151 5.126238 5.349603 5.050535 1.819569 0.000000 5.531869 2.736901 4.474019 5.330468 5.291263 6.907937 4.437655 4.550681 2.128117 3.870172 3.040010 2.807824 2.904329 2.676131 4.255193 1.095767 3.436017 2.148944 3.476445 6.498737 2.751613 7.736639 6.580623 8.882088 7.908563 8.961741 2.988671 2.286980 4.011272 2.742112 3.749171 4.624031 4.620628 0.000000 9.129714 5.394157 7.899400 8.598268 9.562462 10.243803 2.535753 2.481332 3.339937 1.032022 6.820763 6.591742 5.637057 4.591680 7.748383 3.808270 2.088802 3.389750 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4.559098 10.956270 14.337678 10.259959 12.504933 6.835934 7.090945 8.280777 8.811718 6.102870 10.833032 11.178815 12.198868 13.076150 2.426568 12.979342 1.413618 2.828071 0.000000 5.213631 8.032572 6.308311 5.640080 3.703799 5.805911 11.253815 13.986659 10.085575 12.431084 6.515015 6.670929 8.015393 8.745507 5.811831 10.366384 11.217281 11.678030 12.756300 2.431622 12.215059 2.839348 1.412338 2.445334 0.000000 5.478652 8.708293 6.794767 5.994268 4.238205 5.691434 11.741235 14.802382 10.800028 13.111022 7.269024 7.453249 8.763596 9.396870 6.474464 11.216436 11.835973 12.559046 13.553039 2.809522 13.199889 2.459188 2.452502 1.413691 1.414621 0.000000 3.150831 3.373701 2.118633 3.664208 2.833568 4.572389 5.959262 8.366148 4.570544 6.832808 1.103106 2.227278 2.235365 3.410998 3.120632 4.896730 5.716250 6.193338 7.149365 4.147566 6.956062 5.323316 4.528734 6.553903 5.933446 6.818438 0.000000 4.091026 2.122349 3.459594 3.452849 4.151870 5.600350 5.792027 7.273432 3.806991 6.089107 2.167705 1.113591 2.824719 3.015281 2.138761 3.651957 5.190655 4.896120 6.095073 5.290622 5.420305 6.458043 5.509750 7.610530 6.836156 7.781965 2.426921 0.000000 4.200559 3.344297 2.483843 4.830204 4.819335 5.083869 3.694440 6.739595 3.083007 4.878734 2.187757 3.372263 1.100190 2.211238 4.650033 3.955528 3.704555 5.103737 5.557150 6.236443 6.276290 7.076300 6.968662 8.447321 8.357674 9.019001 2.729054 3.876820 0.000000 4.889919 2.925123 3.353193 5.057865 5.179406 6.123456 4.306750 6.022703 2.649457 4.641431 2.177965 2.825323 1.105334 2.203125 4.338530 2.857401 3.757487 4.005756 4.854016 6.562573 4.898821 7.642731 6.994326 8.942441 8.400621 9.283081 2.490521 2.804994 1.796053 0.000000 4.102356 2.121890 2.918140 4.045336 5.367099 4.776819 2.290324 5.991420 2.078550 3.857515 2.926541 3.090117 2.211828 1.101142 4.056989 3.357681 2.473984 4.512176 4.769580 6.728451 5.875418 7.362440 7.641797 8.758986 8.995146 9.495087 3.988720 3.901668 2.432795 3.088340 0.000000 3.622724 2.582278 3.975281 2.051110 4.160992 4.819438 6.413662 8.461390 4.954152 7.082629 3.554986 2.170221 4.484046 4.000484 1.100999 5.111562 6.080461 6.304606 7.296457 4.957658 6.931473 5.744335 5.418866 6.801364 6.539164 7.157694 4.111544 2.573565 5.386246 4.945331 4.377224 0.000000 3.048814 3.406411 3.527348 2.123524 2.809236 4.484030 7.225521 9.397652 5.682767 7.997640 3.043049 2.172408 4.386601 4.536436 1.106619 5.814496 6.920089 7.091273 8.193553 3.511086 7.650962 4.569576 3.741459 5.575148 4.933271 5.736188 3.122650 2.364861 5.205789 4.761510 5.011858 1.808016 0.000000 6.114458 2.541652 4.986678 5.501020 6.594380 7.399365 4.464220 4.571125 2.105392 3.805652 3.760239 3.137728 3.069241 2.620600 4.432483 1.092924 3.409680 2.156474 3.458913 7.875083 2.798237 8.956702 8.206716 10.202791 9.560386 10.480396 4.301108 2.751066 4.011595 2.605355 3.650954 4.447511 5.002883 0.000000 8.576030 5.511571 7.252764 8.311689 9.715648 9.183243 2.534571 2.524006 3.279444 1.025332 6.834392 6.791624 5.485786 4.526741 7.971772 3.741886 2.060473 3.361675 2.093718 11.112441 4.635927 11.830911 11.880655 13.224948 13.270625 13.895972 7.687273 7.061515 5.542610 5.516933 4.479289 7.939783 8.896966 4.830570 0.000000 9.540210 5.703179 8.449431 8.708641 10.113403 10.721831 6.138500 2.911834 4.474600 4.153151 7.305421 6.572884 6.421299 5.701219 7.635739 3.262656 4.902446 2.161189 2.837208 11.351248 1.105035 12.415655 11.609454 13.632346 12.912790 13.868604 7.831063 6.108048 7.161260 5.857851 6.460557 7.303203 8.212855 3.556773 4.856141 0.000000 8.530189 4.919119 7.429004 7.794442 8.851969 9.854730 6.185095 4.014067 4.073629 4.606087 6.120343 5.443517 5.389672 5.015408 6.578126 2.675637 4.944155 2.171026 3.492091 10.054117 1.103556 11.217772 10.181280 12.390215 11.472259 12.514141 6.464423 4.779706 6.224365 4.661417 5.973806 6.400065 6.987849 2.475605 5.510610 1.794330 0.000000 9.626936 6.028111 8.323969 9.076623 10.045667 10.852336 6.160009 2.908558 4.486407 4.172918 7.105225 6.706217 6.058226 5.715914 7.988806 3.271175 4.923507 2.162535 2.843605 11.332982 1.104995 12.471229 11.540831 13.707254 12.876520 13.900948 7.474925 6.173467 6.660834 5.285492 6.550841 7.891821 8.476908 3.584762 4.878731 1.768179 1.795859 0.000000 2.925840 6.751837 4.429369 3.929693 2.761583 2.425015 9.042027 12.759837 8.647757 10.775318 5.479738 5.871300 6.779276 7.175961 5.039018 9.417727 9.405620 10.787535 11.498163 2.185324 11.747104 1.094790 3.457919 2.187634 3.934064 3.454006 5.469774 6.636784 6.829678 7.611057 6.939981 5.794884 4.885566 8.953664 11.412922 12.391861 11.307652 12.481352 0.000000 4.252764 6.337050 4.882842 4.604123 2.585046 5.354043 9.646828 12.021464 8.248060 10.597185 4.705661 4.884628 6.161588 7.003229 4.347016 8.404078 9.461716 9.681189 10.814351 2.170825 10.158241 3.449397 1.094360 3.922202 2.192527 3.452944 3.990394 4.879710 6.610346 6.395983 7.432310 5.193665 3.403500 7.559312 11.482684 10.907202 9.400894 10.768284 4.348705 0.000000 5.302766 8.962084 6.813462 5.986291 4.657351 4.896771 11.526186 15.096034 10.999628 13.189312 7.680189 7.941298 9.081585 9.538307 6.913605 11.650940 11.838765 13.020008 13.833486 3.418133 13.857567 2.168016 3.923302 1.095239 3.439609 2.179726 7.477136 8.535926 9.188089 9.809966 9.383472 7.554835 6.479199 11.071428 13.862652 14.486328 13.306966 14.604989 2.507092 5.017388 0.000000 6.152342 8.675610 7.131947 6.471305 4.570748 6.851976 12.023826 14.497056 10.707539 13.063097 7.165750 7.263936 8.646510 9.427934 6.450864 10.868271 11.901863 12.139527 13.290272 3.423997 12.559869 3.934744 2.171367 3.440447 1.095412 2.182015 6.489535 7.276446 9.039939 8.916357 9.771375 7.129865 5.474506 9.998442 13.938596 13.260627 11.750974 13.190632 5.029434 2.522314 4.348714 0.000000 6.548967 9.766243 7.886781 7.014283 5.332817 6.678888 12.826003 15.872220 11.882232 14.196131 8.356546 8.509519 9.853450 10.483366 7.489046 12.277818 12.923607 13.613988 14.625613 3.904391 14.221788 3.449308 3.444112 2.180238 2.180751 1.094871 7.885782 8.805168 10.107517 10.356465 10.579169 8.117417 6.723014 11.521963 14.983246 14.878244 13.510193 14.925680 4.357273 4.360587 2.513404 2.515938 0.000000 0.6268246 0.0709018 0.0666077 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= 278 279 279 280 281 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18915 NPrTT= 96737 LenC2= 14600 LenP2D= 44535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 9.91D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 275 275 275 276 277 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1594.83696668104 -1594.32208243731 0.514884243725 -1595.27550440293 -0.953421965613 -1595.44828315811 -0.172778755186 -1595.54469438983 -0.096411231722 -1595.55411026072 -0.009415870887 -1595.55655905463 -0.002448793912 -1595.55680974453 -0.000250689899 -1595.55684645119 -0.000036706662 -1595.55651738175 0.000329069445 -1595.55651954312 -0.000002161367 -1595.55651406013 0.000005482991 -1595.55652501210 -0.000010951970 -1595.55652544714 -0.000000435050 -1595.55652546750 -0.000000020354 -1595.55652546811 -0.000000000610 -1595.55652546830 -0.000000000188 -1595.55652546831 -0.000000000011 -1595.55652547 18 1.590581930311e+03 -8.837311929231e+03 3.104140516469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 402653184 MDV= 402465459 LenX= 402465459 LenY= 402373814 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14528049e+00 1.88286072e+00 8.95892378e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 15 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.049332804 0.053498140 0.006712714 0.000493007 -0.002580848 -0.014616097 -0.009857809 -0.021006559 0.012301658 -0.000943227 -0.010425775 -0.032219050 -0.002795671 0.013388415 0.017019705 0.088960530 -0.104077351 -0.003515375 -0.005415148 -0.058835081 -0.032075065 -0.063514057 0.044452421 0.016797544 -0.011149342 0.001371691 0.000782213 0.020430697 0.002913859 0.002537247 -0.014134403 0.008540934 0.019461040 -0.001234436 0.014549711 -0.003253561 -0.005731779 -0.013679155 0.012106675 -0.021940309 -0.003965325 -0.005274830 -0.004124254 0.025401217 -0.024968617 0.007077102 -0.022441820 -0.009259794 0.003309663 0.044666075 0.026539841 -0.011998716 0.007886894 0.003397068 0.049459478 -0.049240307 -0.020538349 0.005773216 0.019706431 0.002401343 -0.003339390 0.014595996 0.006836216 0.000421491 -0.011214361 0.002063886 0.003209054 -0.001166878 0.000413092 0.009521721 -0.003879578 0.000084786 0.001084872 0.012100179 -0.001712297 0.010336842 0.003982826 -0.000405646 -0.004005419 -0.000417543 -0.007576689 0.008553806 -0.004311406 0.001467098 0.001463401 0.010060728 -0.002410131 -0.002231982 0.003842670 -0.003708259 -0.004764172 0.008900627 0.015054676 -0.000344958 0.007437495 0.011967520 -0.003245891 -0.001241162 0.001206690 -0.002100543 0.000015834 0.000304370 0.005950785 0.002653829 0.002095227 0.002962864 0.003399046 -0.001475222 0.003259077 0.000317610 0.003718101 0.000391979 -0.003136890 -0.001788120 -0.001767950 0.001477503 0.000012184 -0.005424421 0.002284585 -0.000272146 0.002149860 -0.001630902 0.000320689 0.000461487 0.003755361 -0.000475270 0.004125750 0.002050863 -0.000057067 0.104077351 0.020112647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1595.61531645256 -1595.61537017164 -0.000053719079 -1595.61536625882 0.000003912824 -1595.61571035757 -0.000344098754 -1595.61571406266 -0.000003705089 -1595.61571225234 0.000001810324 -1595.61571459777 -0.000002345439 -1595.61571476838 -0.000000170605 -1595.61571477094 -0.000000002557 -1595.61571477129 -0.000000000356 -1595.61571477133 -0.000000000041 -1595.61571477140 -0.000000000063 -1595.61571477 12 1.588782689243e+03 -8.714537901815e+03 3.044144130326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 402653184 MDV= 402465459 LenX= 402465459 LenY= 402373814 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.546531 -18.828811 -18.825184 -18.822184 -18.804674 -18.779339 -18.761946 -18.754655 -14.084195 -14.063041 -10.059611 -10.025550 -10.020482 -10.012609 -10.005181 -9.994725 -9.989720 -9.981166 -9.946013 -9.943363 -9.925947 -9.925573 -9.923379 -9.920914 -9.919206 -9.909823 -6.515310 -4.731780 -4.731491 -4.731145 -1.021637 -1.003746 -0.986300 -0.968332 -0.964138 -0.960547 -0.916726 -0.909943 -0.863496 -0.791526 -0.764330 -0.762228 -0.735815 -0.695873 -0.692523 -0.669074 -0.659508 -0.630293 -0.626260 -0.611040 -0.579280 -0.570558 -0.565423 -0.536147 -0.527011 -0.513619 -0.508846 -0.501827 -0.486938 -0.468898 -0.464765 -0.459564 -0.449513 -0.446181 -0.432499 -0.428272 -0.416971 -0.407809 -0.406403 -0.395234 -0.392000 -0.388734 -0.387718 -0.384758 -0.379790 -0.378335 -0.373416 -0.364749 -0.357218 -0.352454 -0.349600 -0.348468 -0.333537 -0.329403 -0.325965 -0.320828 -0.315875 -0.304568 -0.293166 -0.278524 -0.275207 -0.268199 -0.259718 -0.254320 -0.244940 -0.243615 -0.225517 -0.223128 -0.219354 -0.090883 -0.087588 -0.055820 -0.048369 -0.047830 -0.023240 -0.008368 0.017804 0.027290 0.041068 0.043579 0.048502 0.060192 0.066553 0.068315 0.076826 0.081649 0.085865 0.087149 0.092193 0.098796 0.105768 0.116586 0.120603 0.122856 0.128361 0.131745 0.132954 0.142111 0.143528 0.150799 0.155485 0.157243 0.159091 0.161577 0.164181 0.172733 0.176324 0.182898 0.193853 0.206299 0.213748 0.216337 0.220836 0.234220 0.244059 0.249523 0.251764 0.255971 0.259156 0.260170 0.268864 0.275446 0.286315 0.288801 0.292747 0.298386 0.305130 0.307172 0.309867 0.316892 0.318772 0.325402 0.333272 0.337323 0.342469 0.346700 0.350424 0.354924 0.358299 0.364355 0.365263 0.366535 0.373922 0.376897 0.389768 0.394178 0.395832 0.407382 0.413693 0.414001 0.422072 0.424282 0.444190 0.445689 0.450580 0.455450 0.458448 0.471281 0.481919 0.487396 0.492935 0.494767 0.513532 0.534519 0.542428 0.547773 0.564716 0.571916 0.577048 0.598095 0.598794 0.604033 0.620060 0.629009 0.634333 0.642256 0.649814 0.672191 0.690481 0.692276 0.711960 0.727852 0.750033 0.762924 0.772412 0.775607 0.793791 0.801798 0.802973 0.817884 0.826328 0.845798 0.851805 0.866632 0.871331 0.880957 0.886075 0.895977 0.901796 0.913343 0.925957 0.931600 0.935545 0.946929 0.964845 0.971457 0.977995 0.983352 0.994156 1.005863 1.020534 1.037671 1.045099 1.058948 1.064386 1.088764 1.091903 1.103458 1.109908 1.119949 1.129131 1.161381 1.168359 1.181260 1.221308 1.229085 1.250044 1.257821 1.280033 1.312172 1.346655 1.377666 1.422355 1.458499 1.501685 1.543351 1.565972 1.660791 1.674114 1.696530 1.774189 1.815913 4.599154 4.653616 4.759016 6.228425 22.250900 22.297497 22.383133 22.415540 22.499298 22.507000 22.522650 22.531944 22.539241 22.581425 22.605121 22.612044 22.619455 22.651336 22.709884 22.752014 31.446667 31.463068 41.431660 41.464669 41.489716 41.528591 41.546127 41.549767 41.554776 166.585135 106.133376 29.116554 29.116708 29.116898 29.116661 29.118092 29.117475 29.117385 22.044438 22.043561 15.958629 15.956770 15.959857 15.959082 15.958195 15.957855 15.957931 15.954677 15.954761 15.954484 15.955130 15.956102 15.956119 15.954491 15.956242 15.956324 15.609943 14.676282 14.678146 14.673255 2.380239 2.226432 2.404431 2.641391 2.564080 2.691944 2.794134 2.307889 2.202752 1.566549 1.731786 1.755123 1.673251 1.658420 1.771218 1.649413 1.745400 1.565888 2.053100 1.759360 1.688967 1.658981 1.628791 1.518812 1.600908 1.439279 1.703834 1.558740 1.568176 1.338092 1.345910 1.354162 1.566323 1.336112 1.479107 1.488093 1.607926 1.446762 1.619776 1.388598 1.781616 1.981934 1.649126 1.397298 1.577571 1.547934 1.801282 1.881066 1.666736 1.727056 1.584911 1.877955 1.597900 1.851065 1.675641 1.851117 1.706924 1.988624 2.169530 2.259477 2.300164 2.310400 2.268931 2.173225 2.326345 1.147659 1.551790 2.352277 1.920223 3.357889 1.956211 1.417887 1.640946 2.224341 2.594569 2.718439 2.181690 1.889925 2.123422 1.977768 1.999930 1.637513 1.984036 2.066256 1.481545 1.724424 1.397741 1.767192 1.654906 1.773814 1.927546 1.550980 1.253820 1.538263 1.272524 1.712537 1.631993 1.614672 1.870847 1.390044 1.383825 1.618334 1.799388 1.288422 1.566220 1.543305 1.769902 1.503155 1.656506 1.034426 1.700456 1.377331 1.462596 1.915155 1.171167 1.646806 1.425529 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3.031861 2.864058 3.178854 3.728672 3.349861 2.898923 3.625504 4.895456 4.931628 5.148086 5.187855 5.172970 5.415535 5.348750 11.445626 11.472314 11.531258 25.428852 57.408289 57.403030 57.401565 57.412101 57.411531 57.405898 57.399942 57.393986 57.406204 57.385567 57.396910 57.390755 57.378504 57.395178 57.397254 57.381477 80.074920 80.075326 105.848833 105.847509 105.843786 105.844855 105.843492 105.842121 105.840940 431.470125 1.588782689243D+03 PT16603.599S 2018-04-10T10:58:35.000+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 36 37 38 39 40 41 42 43 P O O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.406661 -0.245727 -0.491223 -0.435151 -0.562294 -0.563290 -0.228870 -0.204744 -0.188903 -0.430112 -0.080146 -0.043700 -0.527027 -0.069608 -0.385205 -0.128918 0.219238 0.190874 0.099584 0.378566 -0.811881 -0.332668 -0.386910 -0.201251 -0.196291 -0.248634 0.271025 0.239964 0.302152 0.264064 0.295767 0.279072 0.224678 0.242786 0.359593 0.232582 0.228583 0.276041 0.295595 0.245901 0.237650 0.234978 0.237199 0.00000 -18.77934 -18.76195 -18.75465 -14.08420 -14.06304 -10.05961 -10.02555 -10.02048 -10.01261 -10.00518 -9.99472 -9.98972 -9.98117 -9.94601 -9.94336 -9.92595 -9.92557 -9.92338 -9.92091 -9.91921 -9.90982 -6.51531 -4.73178 -4.73149 -4.73114 -1.02164 -1.00375 -0.98630 -0.96833 -0.96414 -0.96055 -0.91673 -0.90994 -0.86350 -0.79153 -0.76433 -0.76223 -0.73582 -0.69587 -0.69252 -0.66907 -0.65951 -0.63029 -0.62626 -0.61104 -0.57928 -0.57056 -0.56542 -0.53615 -0.52701 -0.51362 -0.50885 -0.50183 -0.48694 -0.46890 -0.46477 -0.45956 -0.44951 -0.44618 -0.43250 -0.42827 -0.41697 -0.40781 -0.40640 -0.39523 -0.39200 -0.38873 -0.38772 -0.38476 -0.37979 -0.37833 -0.37342 -0.36475 -0.35722 -0.35245 -0.34960 -0.34847 -0.33354 -0.32940 -0.32596 -0.32083 -0.31588 -0.30457 -0.29317 -0.27852 -0.27521 -0.26820 -0.25972 -0.25432 -0.24494 -0.24362 -0.22552 -0.22313 -0.21935 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74229 1.22726 0.95486 1.02604 1.03931 0.26124 1.82881 1.83120 1.82774 0.16531 0.16439 0.16598 0.54971 0.58046 0.53261 0.28132 0.17507 0.26333 1.13243 0.85926 0.94728 0.93733 1.07745 1.15569 1.16571 0.29517 0.31270 0.38040 1.13247 0.85927 0.94099 0.97179 1.09871 1.08854 1.20531 0.38745 0.38377 0.43293 1.13250 0.85924 0.94823 0.94989 1.22852 1.03963 1.11404 0.45983 0.30312 0.40149 1.13237 0.85938 0.93361 0.95884 1.02602 1.21954 1.17182 0.29963 0.48470 0.47769 1.13276 0.85895 0.97478 1.00998 1.15856 0.98597 1.15948 0.46362 0.35944 0.46115 1.13252 0.85918 0.97398 0.85855 1.27076 1.04278 1.06657 0.41851 0.24402 0.38711 1.13253 0.85916 0.97575 0.85653 1.03678 1.30070 1.03384 0.21328 0.44926 0.38151 1.15916 0.83106 0.82593 0.69535 0.96706 0.98060 1.15201 0.09485 0.04985 0.41321 1.15920 0.83104 0.83184 0.73145 0.97330 1.00172 1.14036 0.12133 0.16308 0.45319 1.17450 0.81397 0.74724 0.58163 0.87264 0.75433 0.90325 0.08276 0.03112 0.13576 1.17444 0.81402 0.74430 0.54834 0.77714 0.91583 0.85955 0.04538 0.10331 0.04125 1.17426 0.81412 0.72827 0.64610 0.84941 0.94891 0.88634 0.05328 0.28770 0.11794 1.17449 0.81402 0.75260 0.57359 0.75804 0.90258 0.85857 -0.00227 0.09942 0.09540 1.17441 0.81406 0.74512 0.64782 0.88861 0.76200 0.93571 0.12363 0.08264 0.17683 1.17438 0.81405 0.76274 0.46640 0.96974 0.84001 0.78411 0.07219 0.11580 0.21967 1.17444 0.81439 0.79281 0.12268 0.84960 0.86406 0.79496 0.14580 0.06997 0.15353 1.17432 0.81406 0.74982 0.40525 0.89431 0.90033 0.81472 -0.11376 -0.09331 0.21360 1.17454 0.81399 0.79098 0.25496 0.88454 0.85139 0.75544 0.08549 0.12203 0.16981 1.17450 0.81405 0.77650 0.30440 0.72538 0.92288 0.86679 -0.02926 -0.06972 0.12174 1.17418 0.81435 0.72385 0.73318 0.93514 0.86144 0.93735 0.20067 0.14501 0.23667 1.17435 0.81413 0.75158 0.54593 0.90684 0.90801 0.81591 0.03841 0.17987 0.21005 1.17436 0.81413 0.75181 0.53649 0.92362 0.87638 0.82362 0.10899 0.14150 0.22660 1.17443 0.81414 0.75772 0.52896 0.91198 0.88872 0.79798 0.04392 0.07624 0.20648 1.17443 0.81418 0.75806 0.51487 0.90179 0.89876 0.79958 -0.01598 0.15266 0.19348 1.17441 0.81420 0.75494 0.52861 0.93248 0.87508 0.79953 0.14725 0.04465 0.17446 0.51278 0.20659 0.51211 0.27634 0.50518 0.20088 0.51046 0.23940 0.50776 0.18815 0.50734 0.22333 0.51004 0.26171 0.51340 0.22270 0.48083 0.15551 0.50509 0.24321 0.51047 0.28249 0.50541 0.24574 0.50592 0.20061 0.51215 0.24282 0.51462 0.25034 0.51527 0.25220 0.51503 0.25102 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 37 38 39 40 41 42 43 P O O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.383072 -0.263414 -0.501211 -0.436481 -0.563597 -0.564690 -0.253969 -0.239326 -0.169100 -0.406505 -0.097209 -0.023564 -0.506308 -0.026438 -0.350823 -0.219082 0.217756 0.240664 0.096818 0.392749 -0.761837 -0.345085 -0.377502 -0.200578 -0.191831 -0.245604 0.280629 0.211548 0.293942 0.250146 0.304086 0.269325 0.228247 0.263907 0.363659 0.251704 0.207039 0.248842 0.293473 0.245030 0.235038 0.232527 0.233952 0.00000 1.42395380e+00 2.90019670e+00 1.46551968e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6193 7.3716 3.7250 9.0175 -177.7500 -161.1141 -162.5185 6.7631 -1.3985 -0.8708 -10.6225 6.0134 4.6091 6.7631 -1.3985 -0.8708 447.0556 74.9971 43.3293 -22.3482 24.4274 -8.2222 -40.5141 9.7136 28.5106 10.1340 -19050.6255 -1785.5425 -698.6232 545.4918 159.5701 39.5946 -168.5644 222.1005 -160.5057 -3074.8908 -3179.2877 -392.4835 85.9416 98.8339 35.2861 0 -1595.6157148 6.483E-9 2.885E-5 -7.8975428,4.4708242,3.4267187,5.0281666,-1.0397393,-0.6474184 C01 [X(C16H17N2O7P1)] 1.4239538 2.9001967 1.4655197 @ 0.000079508 -0.000104476 -0.000071038 -0.000032936 -0.000000547 0.000016457 -0.000028317 -0.000051230 -0.000037468 -0.000030263 -0.000058395 -0.000031369 -0.000009471 -0.000018926 0.000039401 -0.000023191 0.000112193 0.000054824 -0.000030686 0.000027924 0.000006295 0.000061822 0.000005448 0.000013889 -0.000002189 -0.000001259 0.000037849 -0.000003825 0.000024259 0.000018460 -0.000023136 0.000054490 0.000056251 0.000020924 0.000005738 -0.000004987 0.000002444 -0.000017191 -0.000021515 0.000044251 0.000028693 -0.000021399 0.000006093 0.000066545 0.000005252 0.000005684 -0.000036700 -0.000020882 0.000026195 -0.000061133 -0.000020827 0.000049653 0.000007401 0.000003511 -0.000094976 -0.000001422 -0.000043414 0.000028413 0.000011231 -0.000021468 -0.000040576 0.000016175 -0.000035998 -0.000039085 -0.000008236 0.000012642 0.000013647 0.000004253 -0.000010130 0.000015053 0.000002023 0.000000888 -0.000008352 0.000005350 0.000013049 0.000004869 -0.000012695 -0.000011060 -0.000003062 -0.000006973 -0.000008511 0.000006662 0.000000102 -0.000003679 -0.000006479 0.000006886 0.000007678 0.000001286 0.000001521 0.000006692 -0.000032861 0.000009217 0.000013183 0.000009841 -0.000006061 0.000004796 -0.000001505 -0.000003911 0.000005438 -0.000002604 0.000014841 0.000000620 0.000006628 -0.000006030 -0.000000916 0.000018610 -0.000006064 0.000010454 0.000005736 0.000010824 0.000018581 0.000008173 0.000001769 0.000024603 -0.000000899 -0.000002192 -0.000005118 -0.000003090 -0.000001682 0.000002056 -0.000002103 -0.000006398 -0.000001635 0.000002437 -0.000002223 0.000000206 0.000001676 -0.000003139 -0.000001662 363.15416099999976 AuxInfo=1/0/N:21,26,24,25,22,23,13,16,15,18,20,11,12,14,19,17,10,9,8,7,6,4,2,5,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,15.3,16.3,19.1,20.1,21.1,26.4/rA:43P4OOOOO1O1O1NNCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;s3;s2s11;s11;s2s9s13;s4s12;s9;s7s9s10;s16;s8s10s18;s5;s18;s20;s20;s22;s23;s24s25;s11;s12;s13;s13;s14;s15;s15;s16;s10;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000292120 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H17N2O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.15416099999976 0 1 AuxInfo=1/0/N:21,26,24,25,22,23,13,16,15,18,20,11,12,14,19,17,10,9,8,7,6,4,2,5,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,15.3,16.3,19.1,20.1,21.1,26.4/rA:43P4OOOOO1O1O1NNCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;s3;s2s11;s11;s2s9s13;s4s12;s9;s7s9s10;s16;s8s10s18;s5;s18;s20;s20;s22;s23;s24s25;s11;s12;s13;s13;s14;s15;s15;s16;s10;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9046.inp" -scrdir="/scratch/" chk=000292120-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 000292120 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 31 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000259 0.000065 0.082399 0.026360 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.084253e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2485.9953337591 302 704 302 99 99 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 43 43 43 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 0 0 0 0 0 0 0 363.15416099999976 AuxInfo=1/0/N:21,26,24,25,22,23,13,16,15,18,20,11,12,14,19,17,10,9,8,7,6,4,2,5,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,15.3,16.3,19.1,20.1,21.1,26.4/rA:43P4OOOOO1O1O1NNCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;s3;s2s11;s11;s2s9s13;s4s12;s9;s7s9s10;s16;s8s10s18;s5;s18;s20;s20;s22;s23;s24s25;s11;s12;s13;s13;s14;s15;s15;s16;s10;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.890105 0.000000 1.720654 3.113638 0.000000 1.731673 3.137344 2.702946 0.000000 1.749399 4.786708 2.609370 2.743414 0.000000 1.572648 5.049231 2.790120 2.780239 2.870439 0.000000 6.307665 4.002442 5.043057 6.277194 7.594001 6.748467 0.000000 9.836561 6.237864 8.509363 9.339856 10.704466 10.738651 4.675835 0.000000 5.725405 2.407344 4.416700 5.387929 6.653203 6.676875 2.361574 4.117238 0.000000 7.889372 4.640205 6.558158 7.563735 8.940520 8.630799 2.342982 2.334479 2.358352 0.000000 2.768604 2.415442 1.495615 3.088129 3.088442 4.141916 4.999010 7.682677 3.706948 6.002002 0.000000 3.152334 1.481587 2.546360 2.547659 3.584807 4.594035 5.193577 7.381459 3.543673 5.887324 1.553411 0.000000 3.990001 2.420374 2.394764 4.264068 4.551300 5.118175 3.811274 6.396151 2.542518 4.678265 1.531749 2.407197 0.000000 4.255803 1.486070 2.967864 4.055488 5.233150 5.237874 2.809899 5.592061 1.474930 3.715358 2.412544 2.419398 1.550288 0.000000 2.729121 2.468893 3.040544 1.488493 3.131337 4.103935 6.255379 8.619283 4.836645 7.108483 2.651321 1.535681 3.816784 3.670978 0.000000 6.510312 2.865955 5.265231 5.985582 7.192643 7.648128 3.627110 3.632979 1.398830 2.716561 4.226400 3.795956 3.210251 2.495247 5.112155 0.000000 6.540773 3.569187 5.220554 6.316376 7.658086 7.239871 1.260255 3.660925 1.420737 1.401536 4.810231 4.804971 3.537879 2.477454 5.998412 2.464323 0.000000 7.876251 4.176015 6.612187 7.308730 8.558211 8.980218 4.171546 2.435649 2.444440 2.435710 5.577086 5.138634 4.478819 3.780319 6.408683 1.373716 2.911321 0.000000 8.574176 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1.113591 2.824720 3.015281 2.138760 3.651957 5.190657 4.896120 6.095074 5.290621 5.420306 6.458042 5.509749 7.610530 6.836155 7.781965 2.426921 0.000000 4.200560 3.344297 2.483843 4.830205 4.819335 5.083870 3.694440 6.739594 3.083007 4.878733 2.187758 3.372264 1.100190 2.211237 4.650034 3.955528 3.704555 5.103737 5.557150 6.236443 6.276290 7.076300 6.968663 8.447321 8.357674 9.019002 2.729055 3.876821 0.000000 4.889919 2.925122 3.353193 5.057865 5.179406 6.123456 4.306750 6.022703 2.649457 4.641431 2.177964 2.825322 1.105334 2.203124 4.338530 2.857401 3.757487 4.005757 4.854016 6.562572 4.898821 7.642730 6.994326 8.942440 8.400621 9.283081 2.490521 2.804995 1.796053 0.000000 4.102357 2.121890 2.918139 4.045337 5.367099 4.776819 2.290324 5.991420 2.078550 3.857515 2.926540 3.090118 2.211829 1.101143 4.056989 3.357682 2.473985 4.512177 4.769580 6.728451 5.875419 7.362439 7.641797 8.758986 8.995145 9.495087 3.988721 3.901668 2.432795 3.088340 0.000000 3.622723 2.582278 3.975281 2.051109 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2.060472 3.361675 2.093718 11.112440 4.635927 11.830910 11.880655 13.224947 13.270625 13.895972 7.687273 7.061515 5.542609 5.516933 4.479289 7.939783 8.896966 4.830570 0.000000 9.540210 5.703178 8.449431 8.708641 10.113403 10.721831 6.138499 2.911834 4.474599 4.153151 7.305420 6.572884 6.421299 5.701219 7.635740 3.262656 4.902446 2.161188 2.837208 11.351248 1.105035 12.415655 11.609453 13.632346 12.912789 13.868605 7.831063 6.108048 7.161259 5.857850 6.460557 7.303203 8.212855 3.556773 4.856141 0.000000 8.530189 4.919119 7.429004 7.794442 8.851969 9.854730 6.185094 4.014067 4.073628 4.606087 6.120343 5.443517 5.389673 5.015407 6.578126 2.675637 4.944155 2.171026 3.492091 10.054116 1.103556 11.217771 10.181280 12.390215 11.472259 12.514142 6.464423 4.779707 6.224365 4.661417 5.973806 6.400066 6.987848 2.475605 5.510609 1.794330 0.000000 9.626936 6.028111 8.323969 9.076624 10.045667 10.852337 6.160009 2.908559 4.486407 4.172919 7.105225 6.706217 6.058227 5.715914 7.988806 3.271175 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10.579169 8.117416 6.723014 11.521962 14.983245 14.878244 13.510192 14.925679 4.357273 4.360587 2.513405 2.515938 0.000000 C16H17N2O7P 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 0 0 0 0 0 0 0 363.15416099999976 AuxInfo=1/0/N:21,26,24,25,22,23,13,16,15,18,20,11,12,14,19,17,10,9,8,7,6,4,2,5,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,15.3,16.3,19.1,20.1,21.1,26.4/rA:43P4OOOOO1O1O1NNCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;s3;s2s11;s11;s2s9s13;s4s12;s9;s7s9s10;s16;s8s10s18;s5;s18;s20;s20;s22;s23;s24s25;s11;s12;s13;s13;s14;s15;s15;s16;s10;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6268246 0.0709018 0.0666077 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= 18915 NPrTT= 96737 LenC2= 14600 LenP2D= 44535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 9.91D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 278 278 278 278 278 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1594.87669593356 -1593.38965437000 1.487041563566 -1594.65697958290 -1.267325212906 -1595.40117110748 -0.744191524580 -1595.48933973928 -0.088168631801 -1595.60144380150 -0.112104062216 -1595.61202551966 -0.010581718155 -1595.61520899205 -0.003183472391 -1595.61577541915 -0.000566427099 -1595.61584892045 -0.000073501310 -1595.61564793502 0.000200985431 -1595.61564834580 -0.000000410776 -1595.61564796396 0.000000381841 -1595.61565219363 -0.000004229675 -1595.61565266257 -0.000000468937 -1595.61565268057 -0.000000018003 -1595.61565268139 -0.000000000811 -1595.61565268163 -0.000000000245 -1595.61565268166 -0.000000000030 -1595.61565268 19 1.588782970302e+03 -8.714537969267e+03 3.044144012524e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 939524096 MDV= 939335875 LenX= 939335875 LenY= 939244230 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 5.86D+02 1.26D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 3.24D+02 3.32D+00. 129 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 9.13D-01 9.20D-02. 129 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 6.67D-04 2.18D-03. 111 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 1.41D-07 3.83D-05. 21 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.08D-11 4.02D-07. 2 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 3.76D-15 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 650 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.697 7.771 224.749 -5.972 -5.375 130.365 555.443 41.608 474.330 -16.700 -22.603 231.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5902.500S 2018-04-10T11:23:17.000+02:00 -76.54653 -18.82882 -18.82518 -18.82218 -18.80467 -18.77932 -18.76195 -18.75466 -14.08420 -14.06305 -10.05961 -10.02555 -10.02049 -10.01260 -10.00517 -9.99471 -9.98973 -9.98117 -9.94601 -9.94337 -9.92595 -9.92558 -9.92338 -9.92092 -9.91921 -9.90982 -6.51531 -4.73178 -4.73149 -4.73114 -1.02163 -1.00375 -0.98630 -0.96833 -0.96414 -0.96055 -0.91672 -0.90994 -0.86350 -0.79153 -0.76433 -0.76223 -0.73581 -0.69588 -0.69253 -0.66907 -0.65951 -0.63029 -0.62626 -0.61104 -0.57928 -0.57056 -0.56543 -0.53615 -0.52701 -0.51362 -0.50885 -0.50183 -0.48694 -0.46889 -0.46477 -0.45956 -0.44951 -0.44618 -0.43250 -0.42827 -0.41697 -0.40781 -0.40640 -0.39524 -0.39200 -0.38873 -0.38772 -0.38476 -0.37979 -0.37833 -0.37342 -0.36475 -0.35722 -0.35245 -0.34960 -0.34847 -0.33354 -0.32940 -0.32597 -0.32083 -0.31588 -0.30457 -0.29317 -0.27852 -0.27520 -0.26819 -0.25972 -0.25432 -0.24494 -0.24362 -0.22552 -0.22313 -0.21936 -0.09088 -0.08759 -0.05582 -0.04837 -0.04783 -0.02324 -0.00837 0.01781 0.02730 0.04108 0.04358 0.04850 0.06019 0.06655 0.06831 0.07681 0.08165 0.08587 0.08715 0.09219 0.09881 0.10576 0.11659 0.12060 0.12285 0.12836 0.13175 0.13295 0.14211 0.14353 0.15080 0.15548 0.15724 0.15909 0.16158 0.16418 0.17273 0.17631 0.18290 0.19385 0.20630 0.21372 0.21632 0.22084 0.23422 0.24406 0.24950 0.25176 0.25595 0.25914 0.26015 0.26886 0.27546 0.28631 0.28880 0.29274 0.29837 0.30515 0.30720 0.30988 0.31688 0.31877 0.32539 0.33327 0.33729 0.34246 0.34670 0.35041 0.35491 0.35830 0.36436 0.36525 0.36651 0.37391 0.37689 0.38977 0.39418 0.39582 0.40738 0.41370 0.41399 0.42208 0.42428 0.44418 0.44569 0.45059 0.45544 0.45845 0.47129 0.48194 0.48748 0.49295 0.49480 0.51354 0.53453 0.54243 0.54777 0.56473 0.57191 0.57704 0.59809 0.59880 0.60403 0.62005 0.62899 0.63433 0.64225 0.64988 0.67220 0.69049 0.69227 0.71195 0.72785 0.75002 0.76293 0.77242 0.77560 0.79381 0.80180 0.80300 0.81787 0.82633 0.84578 0.85178 0.86663 0.87132 0.88098 0.88607 0.89598 0.90180 0.91334 0.92595 0.93162 0.93554 0.94695 0.96484 0.97144 0.97799 0.98335 0.99416 1.00585 1.02053 1.03766 1.04511 1.05895 1.06439 1.08877 1.09190 1.10345 1.10990 1.11995 1.12913 1.16139 1.16836 1.18126 1.22131 1.22907 1.25001 1.25782 1.28002 1.31219 1.34665 1.37766 1.42233 1.45849 1.50165 1.54336 1.56596 1.66079 1.67412 1.69654 1.77419 1.81593 4.59917 4.65361 4.75902 6.22843 22.25089 22.29749 22.38313 22.41555 22.49930 22.50699 22.52266 22.53194 22.53924 22.58143 22.60513 22.61204 22.61946 22.65133 22.70988 22.75201 31.44666 31.46307 41.43166 41.46468 41.48972 41.52859 41.54613 41.54977 41.55478 166.58514 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 37 38 39 40 41 42 43 P O O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.383514 -0.263346 -0.501275 -0.436637 -0.563732 -0.564775 -0.253945 -0.239328 -0.168949 -0.406469 -0.097400 -0.023411 -0.506091 -0.027041 -0.350692 -0.219176 0.217669 0.240784 0.096783 0.392848 -0.761821 -0.345167 -0.377547 -0.200574 -0.191849 -0.245592 0.280705 0.211499 0.293946 0.250123 0.304261 0.269309 0.228169 0.263940 0.363658 0.251694 0.207035 0.248825 0.293499 0.245040 0.235025 0.232535 0.233956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 P O O O O O O O N N C C C C C C C C C C C C C C C C 1.383514 -0.263346 -0.501275 -0.436637 -0.563732 -0.564775 -0.253945 -0.239328 -0.168949 -0.042811 0.183305 0.188088 0.037978 0.277220 0.146786 0.044764 0.217669 0.240784 0.096783 0.392848 -0.054266 -0.051668 -0.132507 0.034452 0.040686 -0.011636 0.00000 -1.36086170e+00 3.19422703e+00 -7.30152433e-01 3.43697210e+02 7.77146236e+00 2.24748725e+02 -5.97204413e+00 -5.37452657e+00 1.30364906e+02 -4.0566 -2.3343 -0.0007 -0.0005 0.0002 9.7871 13.1359 16.0185 18.9114 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5920 15.8257 18.7627 30.3806 40.8700 49.2661 87.1266 92.8062 108.6503 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