Gaussian 09 GINC-KIMIK2063 CBGUSER 000143210 EM64L-G09RevD.01 17-Jul-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 168.14979999999997 0 1 AuxInfo=1/0/N:14,13,11,12,10,9,6,7,8,5,3,4,2,1/E:(3,4)(8,9)/rA:40CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s4;s2;s2;s5;s6s9;s7;s8;s11s12;s4;s1;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32340.inp" -scrdir="/scratch/" chk=000143210.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 000143210 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 3 4 5 15 3 7 8 16 17 18 6 14 19 9 20 21 10 22 23 11 24 25 12 26 27 10 28 29 30 31 13 32 33 13 34 35 36 37 38 39 40 1.5294 1.5484 1.5368 1.0974 1.5275 1.5347 1.5348 1.0955 1.0968 1.098 1.539 1.5336 1.0963 1.5265 1.097 1.0966 1.5271 1.0966 1.098 1.5269 1.0973 1.0938 1.5269 1.0966 1.0975 1.5247 1.0972 1.0958 1.0961 1.0961 1.5255 1.0959 1.097 1.5256 1.097 1.0959 1.0957 1.0969 1.0957 1.0937 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 3 3 3 4 4 5 3 3 3 7 7 8 1 1 1 2 2 17 1 1 1 6 6 14 1 1 1 9 9 20 4 4 4 10 10 22 2 2 2 11 11 24 2 2 2 12 12 26 5 5 5 10 10 28 6 6 6 9 9 30 7 7 7 13 13 32 8 8 8 13 13 34 11 11 11 12 12 36 4 4 4 38 38 39 1 1 1 1 1 1 2 2 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 4 5 15 5 15 15 7 8 16 8 16 16 2 17 18 17 18 18 6 14 19 14 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 38 39 40 39 40 40 112.9428 110.4769 108.71 112.1092 107.4829 104.6831 110.6794 110.6798 110.3687 110.8534 108.4145 105.709 111.1575 110.5463 109.2751 110.0809 109.679 105.9643 110.0533 113.8968 109.52 110.8064 105.1703 106.9761 111.7612 109.8425 110.3462 108.8635 109.4107 106.4641 112.9225 110.3341 108.7995 109.5193 108.6976 106.3377 111.6618 110.0725 111.8141 109.2825 106.6658 107.1772 111.6639 109.979 109.8914 109.2037 109.146 106.8308 112.0526 109.2864 109.6328 109.2907 109.6556 106.7792 111.5991 109.9825 109.4512 109.6267 109.4427 106.6095 111.6572 109.6658 109.4445 109.5927 109.4298 106.9339 111.6596 109.4405 109.6268 109.4519 109.6308 106.9134 111.5709 109.6817 109.417 109.6847 109.419 106.955 110.4247 111.7976 112.2371 106.7886 107.5566 107.7838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 15 15 15 3 3 3 5 5 5 15 15 15 3 3 3 4 4 4 15 15 15 7 7 7 8 8 8 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 7 7 7 16 16 16 1 1 1 14 14 14 19 19 19 1 1 1 6 6 6 19 19 19 1 1 1 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 17 18 2 17 18 2 17 18 6 14 19 6 14 19 6 14 19 9 20 21 9 20 21 9 20 21 1 17 18 1 17 18 1 17 18 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 10 22 23 10 22 23 10 22 23 38 39 40 38 39 40 38 39 40 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 13 32 33 13 32 33 13 32 33 13 34 35 13 34 35 13 34 35 6 30 31 6 30 31 6 30 31 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 54.8733 -67.69 176.0633 -178.6611 58.7756 -57.4711 -64.3222 173.1145 56.8678 179.0994 53.9772 -65.7518 53.5086 -71.6137 168.6574 -60.9978 173.8799 54.151 178.8246 57.8842 -59.1917 -54.2459 -175.1863 67.7378 61.9639 -58.9764 -176.0524 59.4543 -177.714 -61.4986 -177.2353 -54.4036 61.8117 -60.5657 62.266 178.4813 177.8279 56.2655 -62.7425 54.6179 -66.9445 174.0475 -60.9889 177.4487 58.4407 -177.8233 60.7773 -56.5568 -54.6135 -176.0129 66.6529 62.6631 -58.7364 -176.0705 -53.8444 -176.7732 66.9279 73.0273 -49.9015 -166.2003 -171.7176 65.3537 -50.9452 176.6411 -64.6161 56.6413 51.9206 170.6635 -68.0791 -62.2027 56.5402 177.7976 53.931 -67.3601 175.9246 175.4386 54.1475 -62.5678 -68.5889 170.1201 53.4048 54.391 -67.5038 175.6892 177.772 55.8771 -60.9299 -66.4393 171.6658 54.8588 -54.7912 -176.4634 66.5242 67.227 -54.4452 -171.4576 -177.2209 61.1069 -55.9055 54.782 -66.5601 176.4772 176.6296 55.2875 -61.6753 -66.9159 171.742 54.7792 -53.7217 68.3782 -175.0248 67.5668 -170.3332 -53.7362 -175.7024 -53.6025 62.9945 54.4622 176.2043 -66.7645 176.1766 -62.0813 54.9499 -66.8618 54.8804 171.9115 -54.458 -176.1984 66.7676 66.8775 -54.8629 -171.8969 -176.1509 62.1088 -54.9253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 45522 LenC2= 8766 LenP2D= 29081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.88D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00429 0.00472 0.00508 0.00527 0.00546 0.00594 0.00666 0.00880 0.01878 0.01893 0.01957 0.02065 0.03348 0.03476 0.03575 0.03676 0.03712 0.03923 0.04046 0.04179 0.04210 0.04412 0.04634 0.04666 0.04767 0.04820 0.04883 0.04892 0.04900 0.04934 0.04977 0.05315 0.05494 0.05539 0.05564 0.05645 0.05660 0.06050 0.06088 0.06506 0.06794 0.08077 0.08080 0.08100 0.08135 0.08156 0.08224 0.08262 0.08289 0.08320 0.08396 0.08454 0.08738 0.09018 0.09372 0.12050 0.12078 0.12174 0.12921 0.13061 0.14454 0.14859 0.15910 0.16003 0.16034 0.16087 0.17211 0.17429 0.18056 0.20653 0.20858 0.23597 0.26526 0.27361 0.27639 0.27730 0.27931 0.28377 0.29048 0.29072 0.29326 0.29402 0.29499 0.29603 0.29647 0.30210 0.32153 0.33740 0.33900 0.33919 0.33951 0.33986 0.33997 0.34012 0.34015 0.34020 0.34025 0.34036 0.34059 0.34075 0.34093 0.34118 0.34119 0.34132 0.34144 0.34152 0.34160 0.34178 0.34200 0.34313 0.34385 0.34415 0.34618 RFO step: Lambda=-2.87730198D-07. 1 2 3 0.00163782 0.00000143 0.00000000 0.00000079 0.00000020 0.00000020 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 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 A83 A84 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 2.93297 2.95481 2.93481 2.10371 2.92983 2.93229 2.93297 2.10298 2.09911 2.10098 2.94130 2.92832 2.09918 2.92323 2.09536 2.09758 2.92466 2.09490 2.09871 2.92502 2.10042 2.09267 2.92327 2.09523 2.09999 2.92297 2.09819 2.09344 2.09471 2.09316 2.92300 2.09331 2.09790 2.92415 2.09790 2.09335 2.09313 2.09790 2.09089 2.08814 2.08798 1.99448 1.92454 1.88389 1.94174 1.85302 1.85879 1.96611 1.92812 1.89759 1.91743 1.87813 1.87334 2.03634 1.90213 1.88534 1.89553 1.88934 1.84599 1.91077 1.98562 1.87860 1.94839 1.86859 1.86635 1.96026 1.90510 1.91198 1.91885 1.91117 1.85341 1.96816 1.91367 1.89823 1.92337 1.89412 1.86304 1.95664 1.89534 1.92712 1.90717 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-0.00052 -0.00039 -0.00041 -0.00074 -0.00061 0.00056 0.00045 0.00040 0.00067 0.00056 0.00051 0.00061 0.00051 0.00046 -0.00047 -0.00046 -0.00051 -0.00047 -0.00046 -0.00052 -0.00059 -0.00058 -0.00064 0.00017 0.00011 0.00020 0.00053 0.00048 0.00057 0.00053 0.00047 0.00056 2.93277 2.95468 2.93489 2.10360 2.92971 2.93248 2.93295 2.10294 2.09908 2.10104 2.94120 2.92826 2.09923 2.92322 2.09542 2.09763 2.92470 2.09491 2.09877 2.92510 2.10037 2.09266 2.92323 2.09531 2.10000 2.92308 2.09822 2.09344 2.09479 2.09316 2.92317 2.09333 2.09793 2.92415 2.09795 2.09332 2.09313 2.09791 2.09092 2.08815 2.08802 1.99410 1.92444 1.88393 1.94151 1.85367 1.85889 1.96633 1.92754 1.89780 1.91748 1.87833 1.87324 2.03657 1.90155 1.88563 1.89534 1.88938 1.84620 1.91065 1.98520 1.87903 1.94804 1.86869 1.86680 1.96016 1.90512 1.91221 1.91876 1.91112 1.85342 1.96813 1.91343 1.89846 1.92327 1.89437 1.86293 1.95670 1.89542 1.92719 1.90717 1.91279 1.86196 1.96211 1.91354 1.89760 1.92166 1.90503 1.86097 1.94328 1.90393 1.92354 1.90204 1.92600 1.86305 1.93424 1.91680 1.91821 1.91027 1.92343 1.85944 1.94685 1.92085 1.90408 1.92418 1.90248 1.86331 1.94053 1.90602 1.92272 1.90353 1.92544 1.86381 1.93572 1.92548 1.90530 1.92598 1.90483 1.86498 1.92384 1.94694 1.96086 1.87617 1.87553 1.87687 0.96026 -1.19284 3.09248 -3.12121 1.00887 -0.98899 -1.09718 3.03291 1.03504 -3.13330 0.95746 -1.10771 0.95711 -1.23531 2.98270 -1.05865 3.03211 0.96694 3.08754 0.95496 -1.06779 -0.96465 -3.09724 1.16320 1.04788 -1.08470 -3.10746 1.05966 -3.06724 -1.07060 -3.07208 -0.91579 1.08084 -1.02096 1.13533 3.13197 3.10882 0.99978 -1.03609 0.95178 -1.15726 3.09006 -1.08247 3.09168 1.05581 -3.13627 1.00330 -1.02500 -0.95672 -3.10033 1.15456 1.08072 -1.06289 -3.09119 -0.97883 -3.12862 1.12349 1.23480 -0.91499 -2.94607 -3.01098 1.12242 -0.90867 3.10009 -1.10017 1.00890 0.92765 3.01057 -1.16354 -1.11091 0.97201 3.08109 0.95207 -1.14773 3.09536 3.07689 0.97709 -1.06301 -1.17640 3.00698 0.96689 0.97837 -1.13439 3.10860 3.12267 1.00991 -1.03029 -1.12628 3.04414 1.00394 -0.96972 -3.11124 1.13299 1.13251 -1.00901 -3.04796 -3.11615 1.02551 -1.01344 0.97252 -1.12877 3.11263 3.11156 1.01027 -1.03151 -1.13449 3.04741 1.00563 -0.94379 1.17282 -3.07096 1.15713 -3.00945 -0.97004 -3.08566 -0.96905 1.07035 0.96117 3.10058 -1.13824 3.10079 -1.04298 1.00138 -1.14247 0.99694 3.04130 -0.95943 -3.09855 1.14026 1.14334 -0.99578 -3.04016 -3.09797 1.04609 -0.99828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000019 0.005964 0.001638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.061250e-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 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 3 4 5 15 3 7 8 16 17 18 6 14 19 9 20 21 10 22 23 11 24 25 12 26 27 10 28 29 30 31 13 32 33 13 34 35 36 37 38 39 40 1.5521 1.5636 1.553 1.1132 1.5504 1.5517 1.5521 1.1128 1.1108 1.1118 1.5565 1.5496 1.1108 1.5469 1.1088 1.11 1.5477 1.1086 1.1106 1.5479 1.1115 1.1074 1.5469 1.1087 1.1113 1.5468 1.1103 1.1078 1.1085 1.1077 1.5468 1.1077 1.1102 1.5474 1.1102 1.1078 1.1076 1.1102 1.1065 1.105 1.1049 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A83 A84 3 3 3 4 4 5 3 3 3 7 7 8 1 1 1 2 2 17 1 1 1 6 6 14 1 1 1 9 9 20 4 4 4 10 10 22 2 2 2 11 11 24 2 2 2 12 12 26 5 5 5 10 10 28 6 6 6 9 9 30 7 7 7 13 13 32 8 8 8 13 13 34 11 11 11 12 12 36 4 4 4 38 38 39 1 1 1 1 1 1 2 2 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 4 5 15 5 15 15 7 8 16 8 16 16 2 17 18 17 18 18 6 14 19 14 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 38 39 40 39 40 40 114.2751 110.2682 107.939 111.2538 106.17 106.5009 112.6499 110.4729 108.7241 109.8608 107.609 107.3347 116.6739 108.9839 108.0222 108.6056 108.2512 105.7672 109.4789 113.7679 107.6356 111.6348 107.0622 106.9341 112.3144 109.1541 109.5483 109.9419 109.5022 106.1928 112.767 109.6452 108.7604 110.2012 108.5252 106.7441 112.1075 108.595 110.4161 109.2726 109.6124 106.6767 112.4213 109.6437 108.7007 110.1196 109.145 106.6305 111.3361 109.0873 110.2189 108.9748 110.3469 106.7514 110.8176 109.83 109.9051 109.455 110.1972 106.542 111.5332 110.0623 109.0976 110.2498 109.0025 106.7649 111.1784 109.1968 110.182 109.0571 110.3218 106.7912 110.9077 110.3187 109.1652 110.3519 109.1367 106.8598 110.2207 111.5429 112.3595 107.5013 107.4614 107.5366 -DE/DX = 0.0|-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 = -0.0001|-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 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 4 4 4 5 5 5 15 15 15 3 3 3 5 5 5 15 15 15 3 3 3 4 4 4 15 15 15 7 7 7 8 8 8 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 7 7 7 16 16 16 1 1 1 14 14 14 19 19 19 1 1 1 6 6 6 19 19 19 1 1 1 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 17 18 2 17 18 2 17 18 6 14 19 6 14 19 6 14 19 9 20 21 9 20 21 9 20 21 1 17 18 1 17 18 1 17 18 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 10 22 23 10 22 23 10 22 23 38 39 40 38 39 40 38 39 40 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 13 32 33 13 32 33 13 32 33 13 34 35 13 34 35 13 34 35 6 30 31 6 30 31 6 30 31 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 55.0296 -68.3657 177.1712 -178.7814 57.8233 -56.6398 -62.8177 173.787 59.3238 -179.5347 54.7979 -63.4938 54.7919 -70.8755 170.8328 -60.6816 173.651 55.3593 176.8907 54.6933 -61.1939 -55.2393 -177.4368 66.6761 60.0296 -62.1678 -178.055 60.5876 -175.8225 -61.4343 -176.1319 -52.5421 61.8462 -58.5925 64.9974 179.3856 178.1693 57.336 -59.2986 54.5485 -66.2848 177.0806 -62.004 177.1627 60.5281 -179.6964 57.4577 -58.7513 -54.8123 -177.6582 66.1329 61.9124 -60.9336 -177.1425 -56.0602 -179.253 64.3675 70.8232 -52.3696 -168.7491 -172.4648 64.3424 -52.0372 177.6199 -63.0421 57.7996 53.1033 172.4413 -66.717 -63.6863 55.6517 176.4934 54.5572 -65.7442 177.3542 176.3065 56.0051 -60.8965 -67.3845 172.3141 55.4125 56.0759 -64.9818 178.1157 178.9589 57.9011 -59.0013 -64.4865 174.4558 57.5533 -55.5904 -178.2891 64.8767 64.8504 -57.8483 -174.6824 -178.5775 58.7238 -58.1104 55.7121 -64.664 178.3429 178.2901 57.914 -59.0791 -64.9777 174.6461 57.6531 -54.1073 67.1717 -175.9762 66.2604 -172.4606 -55.6085 -176.8308 -55.5518 61.3003 55.0979 177.6765 -65.1866 177.6891 -59.7322 57.4046 -65.425 57.1536 174.2905 -54.9808 -177.5402 65.3206 65.4778 -57.0816 -174.2208 -177.5309 59.9097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.14979999999997 AuxInfo=1/0/N:14,13,11,12,10,9,6,7,8,5,3,4,2,1/E:(3,4)(8,9)/rA:40CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s4;s2;s2;s5;s6s9;s7;s8;s11s12;s4;s1;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.521688 0.000000 1.529428 1.527519 0.000000 1.548428 2.988449 2.565755 0.000000 1.536762 3.880518 2.518977 2.559390 0.000000 2.529940 4.416985 3.909897 1.539046 2.952229 0.000000 2.981068 1.534743 2.518831 3.534973 4.381184 4.642957 0.000000 3.880702 1.534754 2.518847 4.397843 5.037596 5.885408 2.527426 0.000000 2.535975 5.057023 3.883559 2.983776 1.526481 2.524026 5.311104 6.369800 0.000000 2.963255 5.309632 4.393864 2.555644 2.530316 1.527058 5.641812 6.703207 1.524686 0.000000 4.403148 2.533182 3.881663 4.636849 5.863372 5.702765 1.526928 2.950990 6.727410 6.888261 0.000000 5.054732 2.533208 3.881678 5.322978 6.367980 6.751340 2.950985 1.526913 7.589694 7.780043 2.523058 0.000000 5.294869 2.961332 4.365222 5.641938 6.680224 6.895026 2.525490 2.525525 7.756092 8.003810 1.525535 1.525550 0.000000 2.583274 3.497410 3.045777 1.533561 3.207095 2.529274 4.511697 4.566676 3.777702 3.167130 5.483050 5.528368 6.212149 0.000000 1.097381 2.782966 2.149456 2.150078 2.102570 2.739780 2.630982 4.203088 2.718534 3.275744 4.057983 5.214654 5.132994 3.496644 0.000000 2.775814 1.095488 2.167553 2.627992 4.201746 4.076704 2.148891 2.113290 5.219484 5.152325 2.763821 2.736348 3.299014 2.919241 3.169853 0.000000 2.172427 2.164857 1.096753 2.883786 2.757989 4.268590 3.473000 2.717395 4.187180 4.597092 4.688692 4.161076 4.964558 2.785711 3.064462 2.520741 0.000000 2.157219 2.160710 1.098045 3.504866 2.728486 4.684590 2.768370 2.770964 4.147104 4.975389 4.170262 4.171954 4.516172 4.075794 2.451964 3.072215 1.752432 0.000000 2.175725 2.686172 2.856691 1.096255 3.492147 2.110326 3.011304 4.112090 3.920174 3.450012 3.844477 4.754827 4.940543 2.129625 2.435930 2.109634 3.331827 3.819362 0.000000 2.170150 4.158340 2.742191 3.504652 1.097014 3.933461 4.517512 5.152129 2.148584 3.466915 6.043612 6.530775 6.761973 4.200346 2.418007 4.721084 3.073247 2.492105 4.313634 0.000000 2.176272 4.187592 2.760201 2.872593 1.096636 3.397057 5.003765 5.159157 2.155323 2.840402 6.440238 6.561509 7.104443 2.956750 3.030717 4.406764 2.544645 3.065474 3.890590 1.757260 0.000000 3.488130 5.055392 4.730071 2.178074 3.950477 1.096561 5.337279 6.473223 3.468652 2.157162 6.207913 7.206388 7.399728 2.699793 3.754303 4.502819 4.974377 5.606613 2.477921 4.976475 4.224696 0.000000 2.808207 4.575225 4.222917 2.159473 3.359843 1.097973 4.428394 6.104186 2.804937 2.147659 5.421922 6.856949 6.754967 3.459975 2.567028 4.341630 4.813719 4.870021 2.359098 4.155560 4.064352 1.756516 0.000000 3.297681 2.171524 2.734033 4.223567 4.457357 5.253674 1.097312 2.828725 5.444785 6.046908 2.154577 3.380495 2.821333 5.242867 2.807689 3.062494 3.736305 2.528233 3.895782 4.322664 5.146980 6.075443 4.977926 0.000000 2.666623 2.190732 2.810271 3.041694 4.069462 3.870440 1.093761 3.488966 4.717958 4.939337 2.117959 3.929813 3.442867 4.284256 2.064744 2.497619 3.819720 3.178754 2.476055 4.324774 4.829759 4.568654 3.485184 1.763323 0.000000 4.169686 2.169803 2.768270 4.551363 5.168039 6.087328 3.478344 1.096588 6.552340 6.809351 3.938646 2.153015 3.466978 4.350443 4.732532 2.431615 2.511566 3.141661 4.404654 5.361953 5.054896 6.598736 6.487240 3.832166 4.327374 0.000000 4.175188 2.169386 2.733601 5.011138 5.142219 6.442122 2.823738 1.097521 6.541525 7.105985 3.375325 2.152969 2.816862 5.293916 4.392188 3.034779 2.998934 2.530461 4.848006 5.020879 5.308552 7.153207 6.597624 2.683865 3.841144 1.761821 0.000000 2.831324 5.241192 4.212643 3.409798 2.154156 2.822266 5.174243 6.610222 1.097206 2.152637 6.556783 7.738510 7.689395 4.510116 2.563183 5.493517 4.751074 4.342634 4.141940 2.434004 3.054563 3.811571 2.659161 5.205811 4.466393 6.960710 6.714248 0.000000 3.480566 5.971343 4.671714 3.969315 2.157555 3.468738 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5.210484 3.937089 3.020334 1.546908 2.547406 5.575455 6.477165 0.000000 3.004288 5.497367 4.462898 2.585007 2.554707 1.547661 5.929830 6.861166 1.546767 0.000000 4.626326 2.571275 3.957954 4.927779 6.085840 6.053946 1.547855 2.973671 7.039239 7.238629 0.000000 5.212043 2.575534 3.938820 5.568071 6.477933 7.032400 2.982349 1.546929 7.775732 8.021989 2.548584 0.000000 5.501068 3.014431 4.446064 5.930162 6.857061 7.231010 2.558503 2.552840 8.016309 8.316296 1.546786 1.547395 0.000000 2.607539 3.660052 3.112441 1.549602 3.214021 2.569505 4.710973 4.729418 3.810272 3.193101 5.719030 5.734775 6.453149 0.000000 1.113234 2.900590 2.170837 2.157246 2.152515 2.735825 2.852437 4.322929 2.774143 3.319031 4.311890 5.403191 5.373602 3.522685 0.000000 2.879859 1.112849 2.179426 2.813284 4.302157 4.285525 2.165871 2.162540 5.385250 5.353986 2.803365 2.803908 3.371333 3.089712 3.264172 0.000000 2.182760 2.176364 1.110801 2.926668 2.757776 4.320930 3.525325 2.711386 4.219762 4.650386 4.742181 4.172664 5.008849 2.843629 3.086707 2.529427 0.000000 2.170878 2.172443 1.111791 3.550427 2.733267 4.717688 2.819634 2.782256 4.164203 5.016711 4.237716 4.215380 4.581200 4.140124 2.471775 3.088682 1.772320 0.000000 2.175157 2.840779 2.868487 1.110837 3.508290 2.161286 3.216909 4.294640 3.976235 3.510842 4.129482 5.018522 5.239925 2.153600 2.421157 2.273322 3.345897 3.839617 0.000000 2.184359 4.205778 2.734732 3.526902 1.108817 3.965481 4.680143 5.135392 2.189161 3.514105 6.223403 6.574865 6.880735 4.206825 2.485747 4.776057 3.029426 2.450395 4.333014 0.000000 2.190342 4.263904 2.794319 2.866540 1.109989 3.405982 5.173196 5.178295 2.184365 2.857053 6.617750 6.622442 7.234260 2.929243 3.079866 4.479098 2.541486 3.092250 3.885860 1.774262 0.000000 3.513718 5.252612 4.794694 2.193563 3.983026 1.108573 5.594043 6.685839 3.511673 2.192968 6.552326 7.509049 7.746573 2.753342 3.748285 4.718654 5.047142 5.655481 2.518548 5.024646 4.252847 0.000000 2.804846 4.755857 4.248630 2.183550 3.354618 1.110592 4.701983 6.292882 2.809147 2.172759 5.802103 7.156892 7.115823 3.510989 2.527860 4.544565 4.844325 4.868146 2.423915 4.167244 4.064187 1.780939 0.000000 3.479283 2.177875 2.792127 4.434014 4.642532 5.490481 1.111495 2.815178 5.682767 6.304553 2.183341 3.392081 2.837339 5.422389 3.025461 3.081737 3.780860 2.572024 4.071293 4.475520 5.306587 6.301216 5.209141 0.000000 2.844644 2.198396 2.834529 3.265312 4.275539 4.146049 1.107395 3.508793 5.000748 5.244268 2.184689 3.989509 3.513674 4.467612 2.259518 2.508596 3.856275 3.189439 2.651087 4.500026 5.007542 4.818055 3.767729 1.779940 0.000000 4.218797 2.189797 2.766723 4.692219 5.148887 6.238597 3.503957 1.108748 6.591285 6.909001 3.983084 2.191408 3.515067 4.486572 4.805504 2.496447 2.461686 3.117589 4.563950 5.267122 4.998176 6.786744 6.637710 3.823721 4.356564 0.000000 4.250686 2.179406 2.763521 5.159292 5.163735 6.587941 2.815408 1.111269 6.603056 7.220606 3.382503 2.180704 2.829410 5.441273 4.484704 3.080156 3.008407 2.532634 4.998387 4.969413 5.315031 7.323569 6.730263 2.633838 3.829556 1.780310 0.000000 2.859171 5.385972 4.250556 3.439883 2.179227 2.830736 5.437363 6.719885 1.110313 2.177639 6.881169 7.937475 7.964020 4.544222 2.602822 5.649692 4.775389 4.343171 4.190599 2.490010 3.093967 3.834355 2.637721 5.446340 4.746406 7.005622 6.772339 0.000000 3.532186 6.121619 4.735843 4.021831 2.191955 3.511750 6.558647 7.279828 1.107802 2.193468 8.053372 8.653053 8.957889 4.574643 3.791301 6.343165 4.870436 4.834721 5.030916 2.537658 2.496412 4.359130 3.825183 6.577340 6.044307 7.308411 7.324917 1.780181 0.000000 3.434069 5.779550 4.693333 2.874385 2.853835 2.188125 6.461844 7.017941 2.182501 1.108472 7.748616 8.219591 8.704741 2.901148 4.029018 5.549840 4.616452 5.321001 3.884351 3.864505 2.709969 2.517281 3.092689 6.886550 5.900949 6.889355 7.432254 3.091177 2.497672 0.000000 4.002756 6.492031 5.507554 3.538159 3.515003 2.188477 6.781724 7.900595 2.191438 1.107650 8.051315 9.016949 9.219005 4.176241 4.126825 6.329381 5.748964 6.011940 4.331003 4.354286 3.868892 2.525062 2.490859 7.140330 5.992327 7.991425 8.249814 2.488994 2.545346 1.776163 0.000000 5.258154 3.528327 4.765399 5.605296 6.677832 6.546276 2.190727 3.979964 7.498626 7.741097 1.107730 3.511972 2.192189 6.569786 4.731361 3.812999 5.655099 4.916356 4.784946 6.747238 7.334953 7.056361 6.116719 2.507445 2.516301 5.031768 4.209668 7.183185 8.520215 8.367425 8.459431 0.000000 4.797270 2.848147 4.285456 4.737124 6.332326 5.830393 2.180079 3.384877 7.192372 7.152943 1.110163 2.825454 2.177905 5.414347 4.581780 2.625328 4.963717 4.808639 3.787776 6.651271 6.797187 6.150514 5.638110 3.095523 2.498707 4.216912 4.064894 7.103549 8.247721 7.608580 7.937640 1.780159 0.000000 5.386380 2.853068 4.267791 5.425505 6.725224 6.878721 3.393462 2.180553 7.942612 7.975266 2.826857 1.110160 2.179147 5.432311 5.659025 2.626967 4.400557 4.788790 4.776130 6.994592 6.802502 7.199077 7.074842 4.073725 4.223389 2.506578 3.094359 8.169840 8.857316 8.106795 8.952918 3.837062 2.650373 0.000000 6.122338 3.532365 4.736336 6.549654 7.279356 8.045755 3.988240 2.191461 8.652025 8.963409 3.512398 1.107751 2.193661 6.592174 6.363783 3.813056 4.824766 4.881165 6.065985 7.292801 7.340147 8.531444 8.211135 4.219163 5.037972 2.528013 2.505100 8.850763 9.470448 9.102108 9.986016 4.358639 3.836671 1.780477 0.000000 6.506178 4.019871 5.502090 6.796649 7.905950 8.063030 3.519705 3.515645 9.022927 9.235287 2.192999 2.193959 1.107634 7.275638 6.355928 4.194751 6.025958 5.684625 6.008464 7.968195 8.275404 8.486608 7.920811 3.847785 4.354359 4.359733 3.841046 8.952335 9.990880 9.622767 10.110391 2.535565 2.501060 2.502517 2.538867 0.000000 5.753895 3.422903 4.633673 6.438845 6.977988 7.710189 2.837733 2.831815 8.177449 8.670306 2.180017 2.180181 1.110159 7.048900 5.546305 4.057406 5.246099 4.497218 5.864868 6.823720 7.405293 8.343505 7.539159 2.664720 3.839412 3.839461 2.655356 8.058659 9.059161 9.103988 9.571442 2.504182 3.091469 3.092112 2.504293 1.781174 0.000000 3.558044 4.470196 4.143277 2.193339 4.168873 2.765323 5.418615 5.531850 4.488183 3.522069 6.250485 6.349396 7.046510 1.106452 4.338137 3.704203 3.904784 5.199564 2.513316 5.213872 3.899712 2.485846 3.731641 6.241239 5.086111 5.278956 6.345352 5.192611 5.232115 3.147549 4.321087 7.073199 5.766762 5.878700 7.221604 7.763150 7.753036 0.000000 2.907863 3.113990 2.824520 2.209027 3.696714 3.534803 4.391922 3.919444 4.608733 4.214864 5.266530 4.879018 5.778112 1.104997 3.856732 2.478979 2.361558 3.886075 2.479231 4.524791 3.336801 3.750376 4.353230 5.130549 4.402301 3.541391 4.719164 5.308509 5.363025 3.931680 5.236854 6.227356 4.968029 4.538680 5.660867 6.575432 6.406038 1.783427 0.000000 2.879952 4.325967 3.431647 2.219185 2.918315 2.905085 5.449309 5.280136 3.468373 2.955115 6.588343 6.448948 7.245385 1.104913 3.897262 3.947657 2.953371 4.303533 3.098580 3.906956 2.317933 3.180869 3.937638 6.012672 5.236733 4.914006 5.856768 4.396394 4.005752 2.363742 3.952366 7.439145 6.390206 6.241205 7.225875 8.128671 7.741977 1.782903 1.782587 0.000000 1.4765566 0.3039298 0.3018759 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= 189 189 189 189 189 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 45522 LenC2= 8710 LenP2D= 28760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.16D-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= 190 190 190 190 190 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -547.881145676890 -547.993829996195 -0.112684319305 -548.306611542327 -0.312781546132 -548.307846585309 -0.001235042982 -548.309378909604 -0.001532324295 -548.309413479860 -0.000034570256 -548.309414817507 -0.000001337647 -548.309749745743 -0.000334928236 -548.309750627544 -0.000000881801 -548.309750628553 -0.000000001009 -548.309750665037 -0.000000036484 -548.309750666319 -0.000000001282 -548.309750666386 -0.000000000067 -548.309750666404 -0.000000000018 -548.309750666 14 5.460279717505e+02 -3.233830489238e+03 1.158154378739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378614. IVT= 131526 IEndB= 131526 NGot= 402653184 MDV= 230869003 LenX= 230869003 LenY= 230831698 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. -2.13859618e-02 -5.98770087e-02 2.34541061e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007486513 0.007863494 -0.000307190 -0.006332438 0.009105000 0.006839187 0.000720455 -0.007705452 -0.002464817 0.006340912 -0.002347287 -0.001573079 0.001730228 -0.000879952 -0.001578333 0.000945603 -0.001021201 0.001470713 -0.004742854 -0.006666930 -0.004082042 -0.001606795 -0.001728717 -0.000191529 0.003820218 0.002625476 0.002031597 0.003842982 -0.002323727 -0.000609297 -0.003470219 -0.001028726 0.003161361 -0.003679888 0.003805518 -0.000932434 -0.004351061 -0.002818527 -0.001413811 -0.001081125 0.001030196 -0.001049907 -0.002973532 -0.006660102 0.004740307 0.004125748 -0.005041488 -0.007227937 0.002373206 0.005125088 -0.005721941 -0.002417719 0.002814832 0.006839439 -0.008738615 -0.003173067 0.000289616 -0.003834374 0.004182368 0.005412234 0.001064340 0.006131561 -0.005765654 0.000283339 -0.003823040 -0.006845983 -0.001462400 -0.005339327 0.006154153 -0.000214831 0.004975942 0.006741597 0.008797236 -0.002000652 0.001333592 0.003217180 0.005842211 -0.004607296 -0.000732787 0.004293044 0.007262586 -0.001336553 -0.005269563 0.006366474 0.006508536 0.003909209 0.003203827 0.002402611 0.004849575 -0.005828618 0.006643422 -0.004198225 0.000343757 -0.001449615 -0.006366539 0.004785506 0.001550115 -0.004171757 -0.006855591 0.001132790 -0.003657147 -0.007316829 -0.006457260 0.004365182 -0.002215952 -0.007203176 -0.003840804 -0.001256835 -0.002080322 0.003619588 0.007152397 0.002457578 -0.004219971 -0.004970494 -0.006001293 0.004263793 -0.001517356 0.004723840 0.005480122 0.000204583 0.009105000 0.004464538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -548.318517386984 -548.318657656437 -0.000140269453 -548.318656958741 0.000000697696 -548.319320188394 -0.000663229653 -548.319321194646 -0.000001006252 -548.319321191898 0.000000002748 -548.319321222708 -0.000000030810 -548.319321223597 -0.000000000889 -548.319321223672 -0.000000000075 -548.319321223678 -0.000000000006 -548.319321224 10 5.451197801924e+02 -3.195641677622e+03 1.139606377119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378614. IVT= 131526 IEndB= 131526 NGot= 402653184 MDV= 230869003 LenX= 230869003 LenY= 230831698 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1.17431 0.81424 0.72222 0.62921 0.88148 0.88405 0.88581 0.12849 0.12226 0.16255 1.17431 0.81428 0.72381 0.62127 0.88561 0.87418 0.89040 0.13991 0.10261 0.15696 1.17424 0.81431 0.72220 0.71036 0.91801 0.90605 0.88234 0.25045 0.20755 0.18823 0.51766 0.28483 0.51729 0.28560 0.51418 0.28922 0.51310 0.29439 0.51959 0.27992 0.51508 0.28947 0.51431 0.29108 0.51490 0.29231 0.51426 0.29256 0.51291 0.29693 0.51702 0.27718 0.51533 0.28910 0.51299 0.29759 0.51374 0.29676 0.51538 0.28788 0.51513 0.28365 0.51530 0.28997 0.51522 0.28965 0.51348 0.29729 0.51360 0.29556 0.51523 0.28990 0.51546 0.28712 0.51336 0.29946 0.51120 0.27766 0.51312 0.26272 0.51287 0.26994 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.016268 0.053699 -0.534618 -0.067722 -0.464685 -0.440831 -0.465111 -0.456291 -0.404086 -0.399782 -0.405655 -0.404632 -0.383352 -0.773731 0.197508 0.197107 0.196597 0.192513 0.200488 0.195449 0.194613 0.192792 0.193177 0.190159 0.205803 0.195577 0.189423 0.189492 0.196733 0.201218 0.194723 0.195128 0.189224 0.190840 0.194878 0.197419 0.187172 0.211142 0.224161 0.217192 0.00000 -2.07150474e-02 -4.24002193e-02 1.84114701e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0527 -0.1078 0.0468 0.1288 -91.3044 -90.6520 -89.9815 -0.0543 -0.2083 0.1361 -0.6584 -0.0060 0.6645 -0.0543 -0.2083 0.1361 -1.3225 0.5157 6.0951 0.4753 1.3892 1.3030 -1.9016 -0.6088 0.9966 -1.4827 -4381.8858 -653.9169 -617.4563 -4.6010 19.5894 -6.1842 -3.5928 16.7990 9.2624 -827.8179 -829.2817 -203.7509 1.5643 6.2328 -6.5637 0 -548.3193212 6.441E-9 2.637E-5 -0.4895055,-0.0044972,0.4940027,-0.0403632,-0.154851,0.1012119 C01 [X(C14H26)] -0.020715 -0.0424002 0.0184115 @ 0.000006420 -0.000041413 0.000000533 0.000070591 -0.000027639 -0.000059707 -0.000052225 -0.000030832 0.000022649 -0.000042899 0.000008841 -0.000048958 -0.000006851 0.000008981 -0.000032244 -0.000023329 0.000069076 0.000016639 -0.000010101 -0.000036186 0.000069263 0.000038998 -0.000002754 0.000093111 -0.000015660 0.000023128 -0.000014586 0.000010181 -0.000028581 0.000008633 0.000047257 -0.000003857 0.000008247 0.000036724 -0.000035464 -0.000002893 -0.000055087 0.000013597 -0.000024603 0.000015593 0.000018745 0.000054873 -0.000002501 0.000058482 0.000001741 -0.000009081 0.000006611 -0.000001065 0.000026711 -0.000028136 -0.000005906 -0.000023912 0.000000276 0.000037291 -0.000005310 -0.000025319 -0.000015592 -0.000007878 0.000010047 0.000031988 0.000014887 0.000023191 0.000001179 -0.000008027 0.000013201 -0.000027270 0.000007199 -0.000029540 -0.000008586 -0.000002456 -0.000020725 -0.000010818 -0.000016907 -0.000025323 -0.000023577 -0.000010988 0.000020024 -0.000020376 -0.000016301 0.000017578 -0.000000887 0.000008103 -0.000003781 0.000018166 -0.000014848 0.000014262 0.000018605 0.000007119 0.000039308 -0.000028582 0.000002284 0.000005435 -0.000020333 0.000006021 -0.000025835 -0.000002351 0.000010337 -0.000023286 -0.000018675 -0.000014855 -0.000008418 -0.000026805 0.000020140 0.000007234 0.000016201 -0.000001205 -0.000006218 -0.000006080 -0.000009478 -0.000017932 0.000011437 0.000000750 0.000023847 -0.000024105 0.000000877 0.000019848 -0.000007730 0.000019708 0.000019528 0.000021173 168.14979999999997 AuxInfo=1/0/N:14,13,11,12,10,9,6,7,8,5,3,4,2,1/E:(3,4)(8,9)/rA:40CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s4;s2;s2;s5;s6s9;s7;s8;s11s12;s4;s1;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000143210 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H26)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:14,13,11,12,10,9,6,7,8,5,3,4,2,1/E:(3,4)(8,9)/rA:40CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s4;s2;s2;s5;s6s9;s7;s8;s11s12;s4;s1;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-442.inp" -scrdir="/scratch/" chk=000143210-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 000143210 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000513 0.000096 0.041722 0.014085 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.358497e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.5962017627 192 440 192 55 55 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 40 40 40 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 0 168.14979999999997 AuxInfo=1/0/N:14,13,11,12,10,9,6,7,8,5,3,4,2,1/E:(3,4)(8,9)/rA:40CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s4;s2;s2;s5;s6s9;s7;s8;s11s12;s4;s1;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.640662 0.000000 1.552063 1.550402 0.000000 1.563619 3.169327 2.617105 0.000000 1.553034 3.979911 2.547708 2.572426 0.000000 2.547665 4.609043 3.963503 1.556470 2.966209 0.000000 3.180534 1.551703 2.581558 3.774929 4.581780 4.915139 0.000000 3.980666 1.552060 2.548712 4.575974 5.088357 6.075851 2.540289 0.000000 2.574717 5.210485 3.937089 3.020334 1.546908 2.547407 5.575456 6.477165 0.000000 3.004288 5.497367 4.462897 2.585006 2.554707 1.547661 5.929830 6.861165 1.546767 0.000000 4.626327 2.571276 3.957954 4.927779 6.085840 6.053945 1.547855 2.973671 7.039240 7.238629 0.000000 5.212043 2.575534 3.938820 5.568071 6.477933 7.032400 2.982349 1.546928 7.775732 8.021989 2.548585 0.000000 5.501068 3.014431 4.446064 5.930161 6.857060 7.231009 2.558503 2.552839 8.016310 8.316296 1.546786 1.547395 0.000000 2.607538 3.660052 3.112441 1.549602 3.214020 2.569505 4.710974 4.729417 3.810272 3.193100 5.719030 5.734775 6.453149 0.000000 1.113234 2.900590 2.170836 2.157246 2.152515 2.735825 2.852438 4.322929 2.774143 3.319031 4.311890 5.403192 5.373602 3.522685 0.000000 2.879859 1.112848 2.179426 2.813283 4.302156 4.285525 2.165871 2.162540 5.385250 5.353985 2.803365 2.803908 3.371333 3.089712 3.264172 0.000000 2.182761 2.176363 1.110801 2.926668 2.757776 4.320930 3.525326 2.711386 4.219763 4.650386 4.742181 4.172663 5.008848 2.843629 3.086707 2.529426 0.000000 2.170878 2.172442 1.111791 3.550426 2.733268 4.717688 2.819635 2.782255 4.164204 5.016711 4.237716 4.215380 4.581199 4.140123 2.471775 3.088682 1.772320 0.000000 2.175157 2.840779 2.868487 1.110837 3.508289 2.161286 3.216909 4.294640 3.976235 3.510841 4.129482 5.018522 5.239925 2.153600 2.421157 2.273321 3.345896 3.839616 0.000000 2.184359 4.205777 2.734731 3.526902 1.108818 3.965481 4.680143 5.135392 2.189161 3.514106 6.223403 6.574865 6.880734 4.206824 2.485746 4.776056 3.029426 2.450395 4.333013 0.000000 2.190343 4.263904 2.794320 2.866540 1.109989 3.405982 5.173197 5.178296 2.184365 2.857054 6.617751 6.622442 7.234261 2.929243 3.079867 4.479098 2.541486 3.092250 3.885861 1.774262 0.000000 3.513718 5.252611 4.794693 2.193563 3.983025 1.108574 5.594044 6.685839 3.511673 2.192968 6.552326 7.509049 7.746572 2.753342 3.748286 4.718654 5.047141 5.655481 2.518548 5.024646 4.252848 0.000000 2.804845 4.755856 4.248630 2.183550 3.354618 1.110591 4.701983 6.292881 2.809148 2.172759 5.802103 7.156891 7.115822 3.510989 2.527861 4.544564 4.844325 4.868146 2.423915 4.167244 4.064188 1.780938 0.000000 3.479284 2.177875 2.792127 4.434014 4.642532 5.490481 1.111495 2.815178 5.682767 6.304553 2.183341 3.392081 2.837339 5.422389 3.025461 3.081737 3.780860 2.572024 4.071292 4.475519 5.306587 6.301216 5.209140 0.000000 2.844645 2.198396 2.834529 3.265312 4.275539 4.146049 1.107395 3.508793 5.000748 5.244268 2.184688 3.989509 3.513673 4.467612 2.259519 2.508595 3.856275 3.189439 2.651087 4.500026 5.007543 4.818056 3.767729 1.779940 0.000000 4.218798 2.189797 2.766724 4.692220 5.148887 6.238597 3.503957 1.108749 6.591286 6.909001 3.983084 2.191408 3.515066 4.486572 4.805505 2.496447 2.461686 3.117589 4.563950 5.267122 4.998177 6.786744 6.637710 3.823722 4.356564 0.000000 4.250687 2.179406 2.763522 5.159292 5.163735 6.587941 2.815409 1.111270 6.603057 7.220607 3.382503 2.180703 2.829410 5.441273 4.484704 3.080156 3.008407 2.532634 4.998387 4.969412 5.315032 7.323570 6.730263 2.633839 3.829556 1.780310 0.000000 2.859171 5.385972 4.250556 3.439883 2.179227 2.830736 5.437364 6.719885 1.110313 2.177639 6.881170 7.937476 7.964020 4.544222 2.602822 5.649692 4.775390 4.343172 4.190599 2.490010 3.093968 3.834355 2.637721 5.446340 4.746406 7.005623 6.772340 0.000000 3.532185 6.121618 4.735842 4.021830 2.191955 3.511749 6.558647 7.279828 1.107802 2.193468 8.053372 8.653052 8.957888 4.574643 3.791301 6.343164 4.870436 4.834721 5.030916 2.537658 2.496411 4.359130 3.825183 6.577339 6.044307 7.308411 7.324918 1.780181 0.000000 3.434069 5.779550 4.693334 2.874385 2.853836 2.188126 6.461845 7.017942 2.182502 1.108472 7.748616 8.219591 8.704741 2.901148 4.029018 5.549840 4.616452 5.321002 3.884352 3.864506 2.709970 2.517281 3.092690 6.886550 5.900950 6.889355 7.432255 3.091178 2.497673 0.000000 4.002756 6.492031 5.507554 3.538159 3.515003 2.188478 6.781724 7.900595 2.191438 1.107651 8.051316 9.016949 9.219005 4.176241 4.126825 6.329381 5.748964 6.011940 4.331004 4.354287 3.868892 2.525062 2.490860 7.140330 5.992328 7.991425 8.249815 2.488994 2.545345 1.776163 0.000000 5.258154 3.528328 4.765399 5.605296 6.677832 6.546275 2.190726 3.979964 7.498626 7.741096 1.107730 3.511973 2.192190 6.569786 4.731360 3.812999 5.655099 4.916356 4.784946 6.747238 7.334954 7.056360 6.116719 2.507445 2.516300 5.031768 4.209668 7.183185 8.520214 8.367426 8.459431 0.000000 4.797270 2.848148 4.285457 4.737124 6.332326 5.830392 2.180079 3.384877 7.192373 7.152943 1.110163 2.825454 2.177905 5.414347 4.581780 2.625328 4.963717 4.808639 3.787776 6.651271 6.797188 6.150514 5.638110 3.095523 2.498707 4.216912 4.064895 7.103550 8.247721 7.608581 7.937640 1.780159 0.000000 5.386381 2.853068 4.267791 5.425505 6.725224 6.878721 3.393462 2.180553 7.942613 7.975266 2.826857 1.110160 2.179147 5.432311 5.659025 2.626968 4.400557 4.788790 4.776130 6.994591 6.802503 7.199077 7.074842 4.073726 4.223389 2.506578 3.094359 8.169840 8.857316 8.106796 8.952919 3.837063 2.650372 0.000000 6.122339 3.532366 4.736337 6.549655 7.279357 8.045755 3.988241 2.191461 8.652026 8.963409 3.512398 1.107750 2.193661 6.592174 6.363784 3.813057 4.824767 4.881165 6.065985 7.292801 7.340148 8.531444 8.211135 4.219164 5.037972 2.528013 2.505100 8.850764 9.470448 9.102108 9.986016 4.358640 3.836671 1.780476 0.000000 6.506179 4.019871 5.502090 6.796649 7.905950 8.063029 3.519704 3.515645 9.022927 9.235286 2.192998 2.193960 1.107634 7.275638 6.355927 4.194751 6.025958 5.684625 6.008464 7.968195 8.275405 8.486607 7.920810 3.847785 4.354358 4.359733 3.841046 8.952335 9.990879 9.622768 10.110391 2.535565 2.501059 2.502517 2.538867 0.000000 5.753896 3.422903 4.633673 6.438845 6.977988 7.710189 2.837733 2.831814 8.177449 8.670306 2.180018 2.180181 1.110159 7.048899 5.546305 4.057406 5.246099 4.497217 5.864867 6.823720 7.405293 8.343505 7.539159 2.664720 3.839411 3.839461 2.655356 8.058659 9.059161 9.103988 9.571442 2.504183 3.091469 3.092112 2.504293 1.781174 0.000000 3.558043 4.470196 4.143276 2.193339 4.168872 2.765323 5.418615 5.531850 4.488183 3.522068 6.250485 6.349396 7.046510 1.106452 4.338137 3.704203 3.904783 5.199563 2.513316 5.213872 3.899712 2.485846 3.731640 6.241239 5.086112 5.278956 6.345352 5.192610 5.232114 3.147548 4.321087 7.073199 5.766763 5.878700 7.221604 7.763149 7.753036 0.000000 2.907863 3.113990 2.824520 2.209027 3.696714 3.534803 4.391922 3.919444 4.608734 4.214863 5.266530 4.879018 5.778111 1.104997 3.856732 2.478979 2.361557 3.886074 2.479230 4.524791 3.336801 3.750376 4.353230 5.130549 4.402301 3.541391 4.719164 5.308509 5.363024 3.931680 5.236854 6.227356 4.968029 4.538680 5.660867 6.575432 6.406038 1.783426 0.000000 2.879952 4.325968 3.431648 2.219185 2.918315 2.905086 5.449310 5.280136 3.468374 2.955114 6.588344 6.448949 7.245385 1.104914 3.897263 3.947657 2.953371 4.303533 3.098581 3.906956 2.317934 3.180869 3.937638 6.012672 5.236734 4.914007 5.856768 4.396394 4.005752 2.363742 3.952366 7.439145 6.390207 6.241206 7.225876 8.128672 7.741978 1.782903 1.782588 0.000000 C14H26 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 0 168.14979999999997 AuxInfo=1/0/N:14,13,11,12,10,9,6,7,8,5,3,4,2,1/E:(3,4)(8,9)/rA:40CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s4;s2;s2;s5;s6s9;s7;s8;s11s12;s4;s1;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4765566 0.3039298 0.3018759 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 45522 LenC2= 8710 LenP2D= 28760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.16D-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= 190 190 190 190 190 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -547.923762523240 -548.026568545628 -0.102806022388 -548.316142114854 -0.289573569226 -548.317092133594 -0.000950018739 -548.318499493513 -0.001407359920 -548.318533562739 -0.000034069225 -548.318534477288 -0.000000914550 -548.319296758114 -0.000762280825 -548.319297957399 -0.000001199285 -548.319297965512 -0.000000008112 -548.319297997645 -0.000000032134 -548.319297999762 -0.000000002116 -548.319297999858 -0.000000000097 -548.319297999855 0.000000000003 -548.319298000 14 5.451198774071e+02 -3.195641799374e+03 1.139606422204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378942. IVT= 131854 IEndB= 131854 NGot= 402653184 MDV= 230868675 LenX= 230868675 LenY= 230831370 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175258582. 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 7.54D-15 1.00D-09 XBig12= 1.23D+02 1.78D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.54D-15 1.00D-09 XBig12= 6.53D+00 2.45D-01. 120 vectors produced by pass 2 Test12= 7.54D-15 1.00D-09 XBig12= 1.93D-02 9.32D-03. 120 vectors produced by pass 3 Test12= 7.54D-15 1.00D-09 XBig12= 4.02D-06 1.55D-04. 44 vectors produced by pass 4 Test12= 7.54D-15 1.00D-09 XBig12= 2.02D-10 9.22D-07. 3 vectors produced by pass 5 Test12= 7.54D-15 1.00D-09 XBig12= 7.52D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 527 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.226 0.961 131.758 -2.177 0.088 130.014 227.142 0.160 222.189 0.859 0.239 224.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2476.900S 2017-07-17T14:10:56.000+02:00 -9.88917 -9.88697 -9.88605 -9.88172 -9.88152 -9.88133 -9.88094 -9.88033 -9.88001 -9.87941 -9.87929 -9.87852 -9.87715 -9.87278 -0.75315 -0.73913 -0.68957 -0.67275 -0.65679 -0.65299 -0.60738 -0.58109 -0.53759 -0.52830 -0.52475 -0.49850 -0.48255 -0.45986 -0.41831 -0.41266 -0.40283 -0.38419 -0.37867 -0.37705 -0.37167 -0.36161 -0.34681 -0.34236 -0.33742 -0.32443 -0.32037 -0.31032 -0.30598 -0.29678 -0.29475 -0.28659 -0.28441 -0.27864 -0.27102 -0.26258 -0.25997 -0.25261 -0.24436 -0.23806 -0.23253 0.08035 0.08404 0.09619 0.09711 0.10637 0.10918 0.11280 0.11813 0.11996 0.12454 0.13247 0.13845 0.14372 0.15117 0.15590 0.16008 0.16702 0.17024 0.17286 0.17952 0.18695 0.19218 0.19513 0.19689 0.20013 0.20506 0.20742 0.21106 0.21349 0.21790 0.21985 0.22537 0.22646 0.23271 0.23495 0.23832 0.24489 0.25863 0.26011 0.26648 0.27040 0.29506 0.29644 0.30571 0.31535 0.32323 0.32472 0.33206 0.33658 0.34183 0.35892 0.36574 0.37857 0.38068 0.39125 0.39511 0.39866 0.40458 0.41873 0.43701 0.44264 0.44674 0.47126 0.47907 0.48200 0.49201 0.49604 0.50838 0.51155 0.52535 0.53051 0.54605 0.55185 0.55869 0.58217 0.61280 0.63902 0.67642 0.72221 0.75099 0.76187 0.77811 0.79917 0.84461 0.86064 0.88469 0.91128 0.95066 0.95414 0.96745 0.98253 0.98831 1.01587 1.02576 1.02921 1.03825 1.04549 1.07793 1.10790 1.11105 1.11705 1.11996 1.12409 1.14010 1.14748 1.16451 1.17904 1.18271 1.18752 1.20027 1.21090 1.22838 1.23712 1.25271 1.29139 1.31451 1.33811 1.38922 1.41560 1.43644 1.46296 1.48791 1.59937 22.45980 22.51802 22.59427 22.59663 22.61748 22.63089 22.66462 22.67996 22.68464 22.69240 22.70133 22.71348 22.71796 22.73124 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.016517 0.053971 -0.534858 -0.067741 -0.464760 -0.440827 -0.464882 -0.456642 -0.404050 -0.399767 -0.405952 -0.404431 -0.383260 -0.773746 0.197436 0.197051 0.196617 0.192571 0.200483 0.195446 0.194611 0.192770 0.193164 0.190115 0.205755 0.195619 0.189482 0.189486 0.196728 0.201224 0.194722 0.195174 0.189281 0.190795 0.194850 0.197400 0.187146 0.211140 0.224164 0.217198 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 C C C C C C C C C C C C C C 0.213953 0.251022 -0.145670 0.132741 -0.074703 -0.054892 -0.069012 -0.071541 -0.017836 -0.003822 -0.021497 -0.018787 0.001285 -0.121244 0.00000 -2.10124275e-02 4.30255717e-02 -1.63026405e-02 1.70225512e+02 9.61220588e-01 1.31758028e+02 -2.17702949e+00 8.79257226e-02 1.30013973e+02 -11.2459 -0.0002 0.0003 0.0009 16.7907 30.0447 54.9982 61.5767 74.5337 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.0389 60.9906 74.2483 137.1337 147.7366 157.4976 204.2307 225.3437 246.3419 270.6575 282.1476 305.9024 324.3063 372.6291 408.4290 433.4781 441.0204 459.7891 467.4808 533.1676 558.0165 593.8418 719.7613 771.8394 783.5127 798.1462 827.3703 841.2584 843.9908 853.7543 890.7707 894.7328 911.7208 916.2634 941.4916 961.5005 975.0331 981.2413 1011.7806 1043.7539 1052.1482 1057.5952 1065.6149 1072.3466 1085.5439 1103.8816 1107.3362 1114.6373 1121.1161 1144.5288 1157.3612 1177.3026 1195.2905 1218.3673 1240.9382 1247.0474 1254.0235 1258.2051 1265.6037 1276.5775 1295.3733 1298.3261 1309.4115 1321.3753 1330.3129 1333.1296 1334.1639 1336.7430 1338.9992 1340.6678 1342.0299 1351.3093 1357.8615 1359.9799 1360.9855 1390.2117 1455.2461 1457.1967 1460.1207 1461.4178 1462.4868 1463.3333 1467.0216 1469.2458 1474.9765 1479.1237 1482.6502 1490.6990 2934.1894 2936.1693 2943.7305 2948.7724 2949.8429 2956.8047 2958.8460 2961.7803 2962.3817 2962.9347 2964.0407 2966.7031 2973.2633 2979.3216 2996.1859 3011.3757 3014.4047 3016.9561 3020.6941 3022.5956 3022.9751 3025.0231 3036.9453 3037.6853 3064.4023 3074.6778 2.9093 3.0628 3.1567 2.8602 2.5390 1.3134 1.7272 1.8997 3.2025 2.3281 2.2838 2.1580 1.6985 1.8334 2.3836 2.9675 1.9301 2.2171 2.7981 2.2878 1.9156 1.9739 2.6658 2.2424 1.5460 1.5865 2.0058 1.6461 2.2072 2.0065 1.6216 1.6571 1.9303 1.8525 1.5491 2.3124 1.6471 1.6883 1.8043 1.8480 1.6063 1.1617 1.3620 1.5544 1.9106 1.2777 2.4376 1.8100 2.5167 1.7490 1.9875 1.6532 1.5858 1.5856 1.3082 1.2771 1.2385 1.2656 1.3269 1.2159 1.3183 1.2691 1.3012 1.4412 1.3928 1.4392 1.3719 1.4549 1.5369 1.5283 1.4694 1.4740 1.5028 1.4821 1.4235 1.2298 1.0838 1.0862 1.0839 1.0852 1.0891 1.0799 1.0816 1.0845 1.0935 1.0814 1.0665 1.0592 1.0788 1.0805 1.0600 1.0671 1.0639 1.0631 1.0605 1.0600 1.0615 1.0630 1.0674 1.0722 1.0596 1.0433 1.0998 1.0979 1.0984 1.0976 1.0992 1.0959 1.0981 1.1019 1.1034 1.1036 1.0986 1.0986 0.0050 0.0067 0.0103 0.0317 0.0327 0.0192 0.0424 0.0568 0.1145 0.1005 0.1071 0.1190 0.1053 0.1500 0.2343 0.3285 0.2212 0.2762 0.3603 0.3832 0.3514 0.4101 0.8137 0.7871 0.5592 0.5955 0.8090 0.6864 0.9263 0.8617 0.7581 0.7816 0.9454 0.9163 0.8091 1.2595 0.9226 0.9578 1.0882 1.1862 1.0477 0.7656 0.9113 1.0532 1.3266 0.9173 1.7610 1.3249 1.8638 1.3499 1.5685 1.3501 1.3349 1.3867 1.1869 1.1701 1.1475 1.1805 1.2522 1.1674 1.3033 1.2604 1.3145 1.4826 1.4522 1.5070 1.4388 1.5317 1.6236 1.6185 1.5593 1.5858 1.6325 1.6151 1.5536 1.4004 1.3523 1.3589 1.3615 1.3656 1.3725 1.3624 1.3715 1.3793 1.4017 1.3940 1.3813 1.3868 5.4722 5.4881 5.4121 5.4669 5.4542 5.4758 5.4700 5.4787 5.4883 5.4983 5.5251 5.5599 5.5188 5.4565 5.8172 5.8662 5.8803 5.8861 5.9096 5.8990 5.9125 5.9409 5.9958 5.9999 6.0781 6.1189 0.0016 0.0023 0.0159 0.0075 0.0380 0.1014 0.0031 0.0339 0.0669 0.0434 0.4530 0.0442 0.0307 0.2411 0.0889 0.0878 1.3079 0.2964 0.3202 1.2265 0.2175 3.0975 1.6696 0.0190 0.0158 0.8235 0.9116 1.9549 8.3190 7.4372 9.8197 1.9915 0.9765 0.0917 4.7677 3.2063 11.8141 10.4050 1.0674 0.3383 0.7129 1.6352 0.8737 1.5255 0.0162 0.3787 1.1945 0.3462 0.5208 4.1826 4.3182 0.6058 2.0231 0.4104 2.7268 1.8264 0.7359 1.0347 3.5792 3.3281 1.1972 0.1736 1.0044 0.6943 0.6820 0.2171 0.0549 0.1477 0.4718 0.8370 0.2110 0.8590 0.2822 0.4251 1.1938 24.2457 1.3222 3.2064 0.4328 7.3047 9.2860 9.7064 18.2662 21.3291 4.8675 6.2042 9.0647 2.6720 8.5864 6.8340 8.8927 33.3699 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