Gaussian 09 GINC-KIMIK2069 CBGUSER 000288817 EM64L-G09RevD.01 14-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 216.1925999999999 0 1 AuxInfo=1/0/N:15,16,6,4,5,18,17,2,3,14,13,9,11,12,1,10,8,7/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:40CCCCCCC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s9;s10s11;s8;s10;s11;s12;s13;s14s17;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18395.inp" -scrdir="/scratch/" chk=000288817.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 000288817 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 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 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 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 0 0 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 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 R42 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 2 3 7 19 4 20 21 5 22 23 6 24 25 6 26 27 28 29 8 9 10 13 11 30 12 14 12 15 16 17 31 18 32 33 34 35 36 37 38 18 39 40 1.5435 1.5435 1.5162 1.1239 1.5345 1.1057 1.1062 1.5345 1.1062 1.1057 1.5355 1.1068 1.1059 1.5355 1.1059 1.1068 1.1068 1.1055 1.4395 1.3745 1.4206 1.432 1.4277 1.0904 1.4415 1.434 1.3837 1.4976 1.4973 1.3709 1.0944 1.3721 1.0889 1.0992 1.0975 1.0992 1.0964 1.0995 1.0995 1.4233 1.0877 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 1 4 4 20 1 1 1 5 5 22 2 2 2 6 6 24 3 3 3 6 6 26 4 4 4 5 5 28 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 8 8 17 10 10 18 11 11 11 33 33 34 12 12 12 36 36 37 13 13 18 14 14 17 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 3 7 19 7 19 19 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 6 26 27 26 27 27 5 28 29 28 29 29 8 9 9 10 13 13 11 30 30 12 14 14 12 15 15 11 16 16 17 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 39 17 40 40 110.7614 110.8241 107.4238 110.8178 107.4256 109.4603 110.783 109.7098 110.1738 110.2681 109.7993 105.9985 110.7835 110.1727 109.7098 109.8003 110.2678 105.9983 111.3331 109.8816 109.786 109.7682 109.9183 106.0148 111.3336 109.7858 109.8815 109.9182 109.7681 106.0148 111.3284 109.6704 109.9485 109.6703 109.9484 106.1405 120.6523 120.2221 119.1256 119.4162 121.7279 118.8559 121.9904 120.0321 117.9774 120.0072 118.4489 121.5439 120.0304 117.5508 122.4188 119.4302 118.8151 121.7547 121.3956 117.9974 120.607 121.2956 118.9462 119.7582 111.2366 112.5842 111.2325 106.8807 107.7517 106.8827 113.3137 111.0288 111.0222 106.6331 106.6406 107.9105 119.8115 121.1328 119.0557 120.1924 120.9234 118.8843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 3 3 19 19 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 1 1 9 9 1 1 8 8 7 7 13 13 7 7 10 10 7 7 30 30 8 8 14 14 8 8 12 12 9 9 15 15 9 9 9 12 12 12 10 10 10 11 11 11 8 8 31 31 10 10 32 32 13 13 39 39 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 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 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 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 20 21 4 20 21 4 20 21 5 22 23 5 22 23 5 22 23 8 9 8 9 8 9 6 24 25 6 24 25 6 24 25 6 26 27 6 26 27 6 26 27 5 28 29 5 28 29 5 28 29 4 28 29 4 28 29 4 28 29 10 13 10 13 11 30 11 30 12 14 12 14 17 31 17 31 12 15 12 15 11 16 11 16 18 32 18 32 10 16 10 16 33 34 35 33 34 35 36 37 38 36 37 38 18 39 18 39 17 40 17 40 14 40 14 40 -56.4581 -178.4327 65.2385 -179.8819 58.1435 -58.1853 60.5837 -61.3909 -177.7197 56.457 -65.2404 178.4317 179.8845 58.187 -58.1408 -60.5836 177.7189 61.391 -118.3372 61.6657 118.2714 -61.7257 -0.0321 179.9708 55.9001 -65.926 177.8505 177.5473 55.7212 -60.5023 -66.0161 172.1578 55.9343 -55.8979 -177.8483 65.9283 66.018 -55.9325 -172.1558 -177.5453 60.5042 -55.7191 -55.3241 66.2316 -177.4211 66.5678 -171.8765 -55.5292 -177.1977 -55.6421 60.7052 55.323 -66.2328 177.4201 177.1967 55.641 -60.7062 -66.569 171.8753 55.5281 -179.9925 0.0089 0.0047 -179.9939 179.9955 -0.0035 -0.0017 179.9993 0.0 -179.9982 179.9987 0.0005 179.9984 -0.0007 -0.0003 -179.9994 -0.0062 179.9955 179.9927 -0.0056 -0.0078 179.996 179.9903 -0.0059 -0.0004 179.9986 -179.9986 0.0004 0.0109 -179.9931 -179.9909 0.0052 -120.0093 -0.0724 119.8641 59.9924 179.9293 -60.1341 -179.8923 -59.9183 60.1288 0.1116 120.0856 -119.8673 -0.0001 -179.9995 179.999 -0.0004 0.0001 179.9998 -179.9989 0.0008 0.0002 -179.9995 179.9996 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11628 NPrTT= 58414 LenC2= 10631 LenP2D= 34615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.67D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00459 0.00483 0.00552 0.00553 0.00797 0.00802 0.01367 0.01467 0.01505 0.01642 0.01670 0.01692 0.01811 0.01890 0.01894 0.01943 0.01967 0.02055 0.02058 0.02112 0.02160 0.02176 0.02282 0.03654 0.03827 0.03861 0.04164 0.04746 0.04808 0.04900 0.05106 0.05471 0.05620 0.06034 0.06493 0.07081 0.07109 0.07139 0.07212 0.08037 0.08093 0.08105 0.08110 0.08111 0.08312 0.08579 0.12033 0.12079 0.14115 0.14199 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16023 0.16102 0.16241 0.17362 0.21218 0.21995 0.22478 0.23530 0.24573 0.24717 0.24996 0.25000 0.25111 0.27089 0.27103 0.27753 0.28384 0.28650 0.28964 0.30085 0.31029 0.31837 0.32632 0.32719 0.32914 0.32944 0.32944 0.32978 0.33007 0.33037 0.33047 0.33054 0.33072 0.33210 0.33650 0.33739 0.33756 0.33773 0.33953 0.34047 0.34500 0.34799 0.34940 0.35024 0.35068 0.35992 0.37889 0.38626 0.39646 0.41013 0.42409 0.45603 0.47386 0.48620 0.49416 0.49758 RFO step: Lambda=-2.55320787D-06. 1 2 0.00128975 0.00000097 0.00000051 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.94304 2.94306 2.89361 2.09218 2.92401 2.09243 2.09597 2.92401 2.09598 2.09243 2.92392 2.09825 2.09311 2.92392 2.09311 2.09825 2.09792 2.09303 2.73526 2.64498 2.75019 2.71694 2.70478 2.07365 2.73279 2.71678 2.66094 2.87685 2.87351 2.63811 2.06700 2.63731 2.06791 2.09129 2.08519 2.09132 2.07977 2.09230 2.09233 2.69871 2.07085 2.07105 1.92038 1.95547 1.85728 1.95535 1.85731 1.91284 1.94689 1.91163 1.90674 1.92860 1.90603 1.86188 1.94691 1.90670 1.91163 1.90606 1.92860 1.86187 1.94503 1.90688 1.91796 1.90412 1.92521 1.86267 1.94503 1.91797 1.90687 1.92521 1.90411 1.86268 1.93829 1.90553 1.92426 1.90553 1.92426 1.86432 2.14993 2.07535 2.05791 2.07872 2.14172 2.06275 2.16059 2.07527 2.04733 2.10931 2.06777 2.10611 2.08338 2.06450 2.13531 2.07647 2.08788 2.11883 2.12592 2.08400 2.07327 2.12448 2.07916 2.07954 1.95408 1.93257 1.95404 1.87519 1.86868 1.87517 1.95098 1.94639 1.94637 1.87448 1.87451 1.86675 2.09356 2.09791 2.09172 2.09190 2.09989 2.09140 -0.97065 -3.11138 1.13829 3.12502 0.98429 -1.04923 1.03467 -1.10606 -3.13957 0.97063 -1.13834 3.11137 -3.12497 1.04925 -0.98423 -1.03467 3.13955 1.10607 -2.05802 1.08365 2.05702 -1.08450 -0.00048 3.14118 0.97591 -1.12954 3.11548 3.10689 1.00144 -1.03672 -1.13344 3.04429 1.00613 -0.97587 -3.11545 1.12957 1.13347 -1.00611 -3.04428 -3.10686 1.03675 -1.00142 -0.96242 1.13962 -3.10056 1.14466 -3.03649 -0.99349 -3.09782 -0.99578 1.04722 0.96239 -1.13965 3.10054 3.09780 0.99576 -1.04724 -1.14467 3.03648 0.99348 -3.14146 0.00013 0.00005 -3.14153 3.14145 -0.00011 -0.00007 3.14155 0.00005 -3.14150 -3.14155 0.00009 3.14153 -0.00005 -0.00006 3.14155 -0.00003 -3.14159 3.14154 -0.00002 -0.00014 3.14149 3.14140 -0.00015 -0.00006 3.14148 3.14158 -0.00007 0.00013 -3.14150 -3.14150 0.00005 -2.09316 -0.00092 2.09125 1.04847 3.14070 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0.00004 -0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00070 0.00070 -0.00013 -0.00011 0.00020 -0.00024 -0.00021 0.00020 -0.00021 -0.00024 0.00013 -0.00019 -0.00018 0.00013 -0.00018 -0.00019 -0.00021 -0.00027 -0.00030 0.00035 0.00091 -0.00033 -0.00080 -0.00040 -0.00075 -0.00024 0.00002 0.00007 0.00026 0.00007 -0.00016 -0.00006 -0.00015 -0.00036 -0.00043 -0.00037 -0.00046 -0.00033 -0.00033 -0.00095 -0.00024 -0.00023 -0.00008 0.00119 -0.00145 0.00119 -0.00145 0.00031 0.00081 0.00025 -0.00038 -0.00020 -0.00028 -0.00026 0.00081 -0.00037 0.00025 -0.00027 -0.00020 -0.00026 0.00026 -0.00025 0.00042 -0.00035 0.00013 -0.00023 0.00026 0.00042 -0.00025 0.00013 -0.00035 -0.00023 -0.00004 0.00014 -0.00006 0.00014 -0.00006 -0.00012 -0.00040 0.00038 0.00002 -0.00008 0.00060 -0.00052 0.00001 -0.00077 0.00076 -0.00033 -0.00031 0.00064 0.00001 0.00057 -0.00058 0.00037 0.00059 -0.00096 0.00055 0.00066 -0.00121 0.00047 0.00058 -0.00105 -0.00023 0.00028 -0.00022 -0.00005 0.00027 -0.00004 0.00066 -0.00034 -0.00034 0.00005 0.00005 -0.00008 -0.00008 -0.00094 0.00102 -0.00010 -0.00097 0.00107 0.00189 0.00143 0.00181 -0.00048 -0.00095 -0.00056 -0.00062 -0.00109 -0.00070 -0.00189 -0.00182 -0.00143 0.00047 0.00055 0.00094 0.00062 0.00069 0.00108 0.00088 0.00088 -0.00084 -0.00084 0.00001 0.00002 -0.00071 -0.00026 -0.00007 0.00003 0.00048 0.00066 -0.00057 -0.00013 0.00006 0.00071 0.00007 0.00026 0.00057 -0.00006 0.00013 -0.00003 -0.00066 -0.00047 0.00016 0.00040 0.00030 -0.00023 0.00001 -0.00008 -0.00064 -0.00040 -0.00050 -0.00015 -0.00040 -0.00030 0.00064 0.00040 0.00050 0.00023 -0.00001 0.00008 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00004 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00016 0.00014 0.00013 0.00016 0.00014 0.00012 -0.00022 0.00006 -0.00050 -0.00024 0.00004 -0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 2.94374 2.94376 2.89348 2.09207 2.92421 2.09220 2.09576 2.92421 2.09577 2.09220 2.92405 2.09807 2.09294 2.92405 2.09294 2.09806 2.09771 2.09276 2.73496 2.64533 2.75110 2.71661 2.70398 2.07325 2.73204 2.71654 2.66096 2.87692 2.87376 2.63818 2.06684 2.63724 2.06776 2.09093 2.08477 2.09095 2.07931 2.09197 2.09200 2.69776 2.07061 2.07082 1.92029 1.95666 1.85583 1.95655 1.85587 1.91315 1.94770 1.91188 1.90637 1.92840 1.90575 1.86162 1.94772 1.90632 1.91188 1.90579 1.92840 1.86161 1.94529 1.90663 1.91838 1.90377 1.92534 1.86244 1.94529 1.91838 1.90662 1.92534 1.90376 1.86244 1.93824 1.90567 1.92420 1.90567 1.92420 1.86420 2.14953 2.07573 2.05793 2.07864 2.14232 2.06223 2.16059 2.07451 2.04809 2.10898 2.06745 2.10675 2.08339 2.06507 2.13473 2.07684 2.08847 2.11788 2.12647 2.08466 2.07206 2.12495 2.07974 2.07850 1.95386 1.93286 1.95382 1.87514 1.86896 1.87512 1.95164 1.94604 1.94604 1.87453 1.87455 1.86667 2.09347 2.09698 2.09274 2.09180 2.09892 2.09246 -0.96875 -3.10995 1.14011 3.12454 0.98334 -1.04978 1.03405 -1.10714 -3.14027 0.96874 -1.14015 3.10994 -3.12450 1.04980 -0.98329 -1.03405 3.14025 1.10715 -2.05714 1.08453 2.05617 -1.08534 -0.00047 3.14120 0.97521 -1.12980 3.11541 3.10693 1.00192 -1.03606 -1.13401 3.04417 1.00619 -0.97516 -3.11538 1.12983 1.13404 -1.00617 -3.04415 -3.10689 1.03609 -1.00189 -0.96226 1.14003 -3.10026 1.14442 -3.03648 -0.99357 -3.09846 -0.99618 1.04672 0.96224 -1.14005 3.10023 3.09845 0.99616 -1.04674 -1.14444 3.03646 0.99356 -3.14148 0.00012 0.00004 -3.14155 3.14147 -0.00011 -0.00005 3.14156 0.00005 -3.14151 -3.14155 0.00008 3.14154 -0.00004 -0.00005 3.14155 -0.00002 -3.14158 3.14155 -0.00001 -0.00012 3.14150 3.14144 -0.00013 -0.00005 3.14150 3.14158 -0.00006 0.00010 -3.14152 -3.14152 0.00005 -2.09299 -0.00078 2.09138 1.04863 3.14084 -1.05018 -3.14063 -1.04163 1.04353 0.00099 2.09999 -2.09803 -0.00001 -3.14159 3.14157 0.00000 -0.00001 3.14158 -3.14156 0.00003 0.00004 -3.14155 -3.14157 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000070 0.006570 0.001289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.187688e-06 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 2 3 7 19 4 20 21 5 22 23 6 24 25 6 26 27 28 29 8 9 10 13 11 30 12 14 12 15 16 17 31 18 32 33 34 35 36 37 38 18 39 40 1.5574 1.5574 1.5312 1.1071 1.5473 1.1073 1.1091 1.5473 1.1091 1.1073 1.5473 1.1103 1.1076 1.5473 1.1076 1.1103 1.1102 1.1076 1.4474 1.3997 1.4553 1.4377 1.4313 1.0973 1.4461 1.4377 1.4081 1.5224 1.5206 1.396 1.0938 1.3956 1.0943 1.1067 1.1034 1.1067 1.1006 1.1072 1.1072 1.4281 1.0958 1.096 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 2 3 3 7 1 1 1 4 4 20 1 1 1 5 5 22 2 2 2 6 6 24 3 3 3 6 6 26 4 4 4 5 5 28 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 8 8 17 10 10 18 11 11 11 33 33 34 12 12 12 36 36 37 13 13 18 14 14 17 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 3 7 19 7 19 19 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 6 26 27 26 27 27 5 28 29 28 29 29 8 9 9 10 13 13 11 30 30 12 14 14 12 15 15 11 16 16 17 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 39 17 40 40 110.0294 112.0402 106.4143 112.0334 106.4161 109.5975 111.5488 109.5283 109.2483 110.5007 109.2072 106.6779 111.5498 109.2457 109.5283 109.2093 110.5004 106.6776 111.442 109.2562 109.8911 109.098 110.3062 106.7233 111.4421 109.8914 109.2558 110.3064 109.0977 106.7235 111.0556 109.1786 110.252 109.1786 110.252 106.8179 123.1819 118.9085 117.9096 119.1017 122.7115 118.1867 123.7925 118.9044 117.3031 120.8544 118.4743 120.6713 119.3688 118.2871 122.3441 118.973 119.6267 121.4003 121.8062 119.4041 118.7897 121.7238 119.127 119.1491 111.9608 110.7283 111.9584 107.4405 107.0676 107.4392 111.7832 111.5197 111.5191 107.3997 107.4013 106.9569 119.9519 120.2016 119.8465 119.857 120.3148 119.8282 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 3 3 19 19 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 1 1 9 9 1 1 8 8 7 7 13 13 7 7 10 10 7 7 30 30 8 8 14 14 8 8 12 12 9 9 15 15 9 9 9 12 12 12 10 10 10 11 11 11 8 8 31 31 10 10 32 32 13 13 39 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 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 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 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 20 21 4 20 21 4 20 21 5 22 23 5 22 23 5 22 23 8 9 8 9 8 9 6 24 25 6 24 25 6 24 25 6 26 27 6 26 27 6 26 27 5 28 29 5 28 29 5 28 29 4 28 29 4 28 29 4 28 29 10 13 10 13 11 30 11 30 12 14 12 14 17 31 17 31 12 15 12 15 11 16 11 16 18 32 18 32 10 16 10 16 33 34 35 33 34 35 36 37 38 36 37 38 18 39 18 39 17 40 17 40 14 40 14 -55.6139 -178.2688 65.2194 179.0505 56.3956 -60.1162 59.2824 -63.3724 -179.8843 55.613 -65.2218 178.2682 -179.0475 60.1176 -56.3924 -59.2821 179.8831 63.373 -117.9156 62.0886 117.8583 -62.1374 -0.0277 179.9765 55.9158 -64.7177 178.5041 178.012 57.3785 -59.3997 -64.9415 174.425 57.6468 -55.9133 -178.5021 64.7196 64.9428 -57.646 -174.4243 -178.01 59.4013 -57.3771 -55.1423 65.2957 -177.649 65.5839 -173.9781 -56.9228 -177.4919 -57.0539 60.0014 55.1409 -65.297 177.6477 177.4911 57.0531 -60.0022 -65.5847 173.9774 56.922 -179.9927 0.0077 0.0031 -179.9965 179.9921 -0.0064 -0.0039 179.9976 0.0027 -179.9946 -179.9976 0.0051 179.9965 -0.0028 -0.0032 179.9975 -0.0015 -179.9996 179.997 -0.0011 -0.0081 179.9942 179.9892 -0.0085 -0.0034 179.9934 179.9993 -0.0039 0.0074 -179.995 -179.9946 0.0031 -119.929 -0.053 119.8199 60.0729 179.949 -60.1782 -179.932 -59.6844 59.8187 0.0703 120.318 -120.1789 -0.0007 -179.9996 179.9986 -0.0002 -0.0005 179.9992 -179.9972 0.0024 0.0026 -179.9971 -179.9986 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1925999999999 AuxInfo=1/0/N:15,16,6,4,5,18,17,2,3,14,13,9,11,12,1,10,8,7/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:40CCCCCCC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s9;s10s11;s8;s10;s11;s12;s13;s14s17;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.543503 0.000000 1.543508 2.540441 0.000000 2.533357 1.534495 2.965965 0.000000 2.533369 2.965967 1.534493 2.535892 0.000000 2.964386 2.535120 2.535126 1.535516 1.535515 0.000000 1.516204 2.518969 2.518877 3.877358 3.877304 4.369077 0.000000 2.568404 3.625538 3.624955 4.908235 4.907816 5.532165 1.439543 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8.563045 8.823972 9.258520 4.932307 4.262499 4.506994 2.883998 3.290564 2.184782 5.248911 2.909767 3.775944 1.107215 5.246287 4.226481 6.853901 6.702238 6.914526 7.246945 7.256981 8.868487 9.095385 9.512034 9.131220 9.254585 10.335625 5.395244 6.270370 2.323362 3.498354 4.841795 3.926600 1.779333 1.779573 0.000000 5.094913 6.089295 6.088443 6.878334 6.877606 7.633310 4.695279 3.467212 5.894841 3.958392 6.221218 5.404410 2.165386 3.433496 7.729855 6.284353 1.095844 2.190441 4.354928 5.754554 6.917992 6.917174 5.753009 6.355329 7.713190 7.712080 6.354523 8.365358 8.318073 6.834133 2.474084 4.332114 8.147089 8.299378 8.147325 7.331267 6.258556 6.260142 0.000000 6.393265 7.395035 7.394271 8.526495 8.525853 9.290664 5.410012 3.962766 6.174781 3.466988 5.905351 4.670926 3.434698 2.166303 7.237094 4.944226 2.190333 1.095953 6.010413 6.993833 7.958866 7.958076 6.992451 8.240677 9.307969 9.306959 8.240000 9.815920 10.139928 7.258378 4.328735 2.481818 7.466499 8.074955 7.467311 6.043863 4.704842 4.706779 2.518601 0.000000 0.6475156 0.2741051 0.2097758 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= 219 219 219 219 219 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 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= 11628 NPrTT= 58414 LenC2= 10592 LenP2D= 34365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.87D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -697.787488308785 -697.914354229549 -0.126865920764 -698.152977297850 -0.238623068301 -698.155223297276 -0.002245999426 -698.158747955410 -0.003524658134 -698.159328752020 -0.000580796610 -698.159352679130 -0.000023927110 -698.159359256289 -0.000006577158 -698.159109769915 0.000249486374 -698.159110239726 -0.000000469812 -698.159110135764 0.000000103963 -698.159110401182 -0.000000265418 -698.159110410997 -0.000000009815 -698.159110411554 -0.000000000557 -698.159110411774 -0.000000000220 -698.159110411773 0.000000000001 -698.159110412 16 6.950232909388e+02 -4.184078361909e+03 1.508668374764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.42637610e-02 -2.53956161e-01 -3.79550589e-06 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 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 -0.003296574 0.003347770 -0.000005487 0.000558193 0.002866092 -0.004538788 0.000558170 0.002871434 0.004538110 0.004394075 -0.001637835 -0.006760412 0.004392337 -0.001632086 0.006764956 0.006768657 0.001332088 -0.000000228 0.005393024 0.020224000 -0.000001374 0.013320529 0.004631578 -0.000006455 -0.006256589 -0.010127961 -0.000002883 -0.012639290 -0.006211133 0.000003633 0.016201931 -0.005186709 -0.000006273 -0.006748350 0.011036264 0.000015383 0.015784229 -0.008644113 -0.000002508 -0.004335875 -0.017375605 0.000000985 -0.002933696 -0.009491392 -0.000008248 -0.007927382 -0.005532238 0.000014762 -0.011168386 0.012095822 0.000003102 0.000365948 0.016334228 0.000000595 0.004245708 -0.012721422 0.000003195 -0.001118393 0.000581921 -0.000663424 0.000492720 -0.001503767 0.001485652 0.000490064 -0.001507579 -0.001486128 -0.001118308 0.000582070 0.000662704 -0.000743253 0.002018534 0.001185950 0.000912545 -0.000402102 -0.001327869 0.000912191 -0.000401067 0.001328315 -0.000743102 0.002017275 -0.001187812 -0.001133810 -0.002065328 0.000000332 0.001604266 0.000558681 0.000000037 0.002750519 -0.002506612 -0.000002186 -0.003627907 0.003753504 0.000002114 -0.003515829 -0.000625855 -0.000002555 -0.003370560 -0.003117489 -0.002812527 0.004168535 0.000303211 -0.000001062 -0.003366048 -0.003125221 0.002826110 0.001537521 -0.002948086 -0.000002477 -0.003972987 0.002211465 0.002731787 -0.003986814 0.002204563 -0.002749898 0.001853900 0.005217632 0.000000024 -0.004701911 0.002575467 0.000000848 0.020224000 0.005437147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -698.166023068735 -698.166118966478 -0.000095897744 -698.166115884406 0.000003082072 -698.166121207525 -0.000005323118 -698.165983918932 0.000137288593 -698.165984232426 -0.000000313495 -698.165984051975 0.000000180452 -698.165984477598 -0.000000425624 -698.165984486760 -0.000000009162 -698.165984486942 -0.000000000183 -698.165984487065 -0.000000000122 -698.165984487092 -0.000000000028 -698.165984487 12 6.943050417502e+02 -4.153975005212e+03 1.494034506196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -9.907398 -9.905903 -9.905678 -9.904106 -9.902074 -9.898909 -9.898364 -9.897394 -9.897382 -9.895977 -9.889826 -9.888366 -9.887054 -9.885211 -9.885207 -9.884868 -9.884499 -9.884490 -0.788558 -0.751655 -0.741913 -0.710038 -0.680361 -0.663954 -0.660494 -0.653530 -0.624441 -0.597471 -0.553809 -0.540892 -0.538521 -0.532736 -0.499486 -0.482714 -0.454214 -0.443373 -0.426786 -0.407469 -0.396917 -0.386001 -0.382146 -0.379271 -0.378062 -0.368311 -0.364268 -0.355189 -0.346767 -0.340698 -0.335831 -0.330812 -0.327383 -0.324290 -0.319317 -0.312184 -0.295572 -0.292534 -0.284018 -0.278644 -0.272703 -0.263095 -0.253192 -0.251153 -0.233921 -0.208731 -0.177407 -0.061378 -0.031025 0.002723 0.054232 0.086403 0.090407 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1.115158 1.116442 1.127782 1.131913 1.131977 1.158195 1.169478 1.171949 1.188063 1.211022 1.218020 1.234632 1.246702 1.260345 1.275215 1.294764 1.311035 1.348665 1.399810 1.416555 1.438920 1.442801 1.478640 1.543455 22.323801 22.491247 22.519525 22.581964 22.604823 22.608700 22.632856 22.638078 22.650407 22.671333 22.681322 22.689589 22.692427 22.724456 22.736626 22.769481 22.785932 22.850197 15.953510 15.954879 15.953317 15.954466 15.953702 15.955225 15.955219 15.956316 15.955220 15.954036 15.952761 15.955656 15.955502 15.959006 15.958032 15.958248 15.957163 15.958084 1.454234 1.353425 1.459553 1.466191 1.523548 1.523969 1.398736 1.491537 1.523592 1.487241 1.457090 1.443730 1.362494 1.489216 1.300861 1.188729 1.122312 1.396125 1.123031 1.101212 1.164255 1.067054 0.944121 0.896982 1.219092 1.245919 1.317886 0.961947 1.284537 1.096900 1.279155 1.200274 1.237466 1.148070 1.075989 1.337073 1.314247 1.111204 1.442161 1.293635 1.096653 1.211927 1.256242 1.459090 1.173033 1.186330 1.264111 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3.151190 2.897232 2.525462 2.731588 2.925578 2.873926 2.625939 2.553081 2.640122 2.662250 2.581777 2.844537 2.671738 2.746941 2.608294 2.845652 2.687233 3.063701 2.949096 3.045125 2.943133 2.737829 2.786221 2.757444 2.791621 2.795270 2.979156 2.847118 2.938250 2.961824 57.411227 57.409978 57.418880 57.399684 57.412841 57.414376 57.406088 57.401617 57.397946 57.395836 57.369347 57.387874 57.401426 57.397464 57.402969 57.398327 57.386259 57.386416 6.943050417502D+02 PT1456.800S 2018-04-14T04:09:03.000+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 C C 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 H H H H H -0.189435 -0.455702 -0.455698 -0.409741 -0.409739 -0.389565 0.525346 0.136673 -0.774428 0.238303 0.344009 0.128307 -0.394559 -0.405339 -0.878501 -0.877704 -0.284513 -0.266879 0.179666 0.220835 0.204687 0.204732 0.220841 0.196486 0.201517 0.201520 0.196485 0.191545 0.199745 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.17429 0.81398 0.71683 0.64437 0.85844 0.91098 0.86016 -0.00159 0.19164 0.02919 1.17432 0.81419 0.72305 0.63847 0.86604 0.90312 0.88125 0.08574 0.19976 0.15744 1.17432 0.81419 0.72306 0.63846 0.86604 0.90314 0.88122 0.08576 0.19982 0.15737 1.17430 0.81424 0.72259 0.62769 0.86380 0.90217 0.88619 0.08313 0.19049 0.13720 1.17430 0.81424 0.72259 0.62769 0.86379 0.90215 0.88621 0.08311 0.19046 0.13724 1.17431 0.81428 0.72351 0.62215 0.89488 0.90244 0.85360 0.15272 0.18783 0.05737 1.17438 0.81375 0.75064 0.44295 0.90243 0.91989 0.75965 -0.25839 -0.19684 0.20664 1.17435 0.81374 0.74863 0.51382 0.91083 0.91708 0.77622 -0.16955 -0.06901 0.22282 1.17435 0.81387 0.74778 0.56858 0.91859 0.93291 0.77406 0.28867 0.24681 0.26506 1.17434 0.81374 0.74944 0.48525 0.91106 0.91860 0.77525 -0.19146 -0.08585 0.21691 1.17439 0.81386 0.75077 0.43033 0.92123 0.89499 0.76279 -0.20127 -0.09699 0.22064 1.17436 0.81381 0.74773 0.45816 0.89685 0.90852 0.77740 -0.04672 -0.06436 0.21999 1.17437 0.81396 0.75110 0.55137 0.94189 0.91622 0.75716 0.17869 0.07686 0.25538 1.17436 0.81397 0.74987 0.56879 0.93275 0.92575 0.75891 0.16733 0.04738 0.26441 1.17419 0.81427 0.72206 0.73452 0.93528 0.87513 0.92077 0.29117 0.17148 0.22352 1.17417 0.81426 0.71934 0.74426 0.88527 0.93045 0.91978 0.17967 0.26940 0.22789 1.17440 0.81410 0.75202 0.53552 0.91232 0.93766 0.75878 -0.02604 0.15451 0.25285 1.17440 0.81410 0.75255 0.54180 0.92275 0.93008 0.75450 0.07891 0.04964 0.24805 0.52049 0.29045 0.51472 0.26702 0.51488 0.28733 0.51488 0.28730 0.51472 0.26701 0.51354 0.29460 0.51491 0.28474 0.51491 0.28474 0.51354 0.29460 0.51334 0.29892 0.51524 0.28602 0.51853 0.25322 0.51939 0.25547 0.51922 0.23523 0.50863 0.25992 0.51354 0.25156 0.50862 0.25992 0.51468 0.23131 0.50831 0.25689 0.50830 0.25688 0.51658 0.25949 0.51665 0.25931 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 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 -0.198290 -0.443376 -0.443379 -0.401798 -0.401793 -0.383095 0.484907 0.161082 -0.730664 0.232735 0.329255 0.114253 -0.416987 -0.403522 -0.862386 -0.864498 -0.266121 -0.266787 0.189063 0.218264 0.197790 0.197823 0.218269 0.191862 0.200348 0.200351 0.191861 0.187739 0.198738 0.228248 0.225143 0.245551 0.231451 0.234902 0.231467 0.254006 0.234792 0.234826 0.223932 0.224036 0.00000 6.91550710e-02 -2.63298458e-01 1.41233590e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1758 -0.6692 0.0000 0.6919 -99.7563 -100.1472 -113.7756 1.7546 -0.0014 0.0004 4.8034 4.4125 -9.2159 1.7546 -0.0014 0.0004 -56.8385 20.1676 0.0196 -18.1615 3.8504 0.0080 -0.2220 -0.9650 0.0092 -0.0019 -4846.9931 -1889.9682 -448.7501 -51.6319 0.1438 -54.3648 -0.1083 0.1680 -0.1209 -1114.0457 -924.2614 -439.5201 -0.0148 0.0294 3.7284 0 -698.1659845 9.155E-9 1.372E-4 3.5711914,3.2805749,-6.8517663,1.3044771,-0.0010503,0.0003324 C01 [X(C18H22)] 0.0691551 -0.2632985 0.0000141 @ -0.000576902 -0.000216695 0.000000527 0.000127404 0.000164792 -0.000090262 0.000127511 0.000164544 0.000090059 0.000038166 -0.000080351 -0.000139503 0.000038107 -0.000080368 0.000139291 0.000096262 -0.000009067 0.000000082 -0.000025265 0.000106361 -0.000000756 0.000519274 0.000167082 0.000000104 -0.000272611 -0.000369177 -0.000000993 -0.000474748 -0.000303038 -0.000002157 0.000190874 0.000083832 0.000002257 0.000187448 0.000376178 0.000000377 -0.000052782 -0.000186735 0.000000269 0.000106560 -0.000008994 -0.000000343 -0.000082815 -0.000138043 0.000002199 -0.000086647 -0.000285197 -0.000001965 -0.000331525 0.000049318 0.000000091 0.000237558 0.000215678 0.000000123 0.000136880 -0.000058697 0.000000118 0.000052700 -0.000051562 0.000030078 -0.000008972 0.000073377 -0.000013259 -0.000009025 0.000073316 0.000013353 0.000052609 -0.000051565 -0.000030073 0.000013836 -0.000068939 -0.000009141 0.000010557 0.000051797 0.000033832 0.000010505 0.000051765 -0.000033793 0.000013946 -0.000068900 0.000009243 0.000032100 0.000060806 0.000000019 -0.000062998 -0.000048762 0.000000041 -0.000061784 0.000169778 0.000000142 -0.000083789 0.000088493 0.000000009 0.000018696 0.000136631 0.000000567 0.000067128 0.000045816 0.000071643 -0.000153321 0.000020602 0.000000949 0.000065685 0.000046432 -0.000074412 -0.000076249 0.000147273 -0.000002297 0.000059885 -0.000024558 -0.000075202 0.000059595 -0.000022882 0.000078821 0.000116855 -0.000087930 -0.000000047 -0.000020707 -0.000132410 0.000000007 216.1925999999999 AuxInfo=1/0/N:15,16,6,4,5,18,17,2,3,14,13,9,11,12,1,10,8,7/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:40CCCCCCC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s9;s10s11;s8;s10;s11;s12;s13;s14s17;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000288817 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1925999999999 0 1 AuxInfo=1/0/N:15,16,6,4,5,18,17,2,3,14,13,9,11,12,1,10,8,7/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:40CCCCCCC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s9;s10s11;s8;s10;s11;s12;s13;s14s17;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18876.inp" -scrdir="/scratch/" chk=000288817-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 000288817 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 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 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 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 0 0 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 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| 0.000595 0.000142 0.016114 0.003768 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.054750e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.4694935399 224 520 224 65 65 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 0 216.1925999999999 AuxInfo=1/0/N:15,16,6,4,5,18,17,2,3,14,13,9,11,12,1,10,8,7/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:40CCCCCCC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s9;s10s11;s8;s10;s11;s12;s13;s14s17;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557390 0.000000 1.557398 2.551943 0.000000 2.567073 1.547321 2.984048 0.000000 2.567092 2.984061 1.547319 2.551147 0.000000 3.007189 2.557077 2.557078 1.547272 1.547274 0.000000 1.531232 2.561231 2.561135 3.932198 3.932145 4.436464 0.000000 2.620263 3.693832 3.693323 4.993174 4.992812 5.626776 1.447440 0.000000 2.525042 3.118654 3.118952 4.559454 4.559656 4.916919 1.399664 2.439411 0.000000 3.934266 4.879985 4.879491 6.292767 6.292395 6.918519 2.502425 1.455335 2.810625 0.000000 3.875612 4.457932 4.458022 5.946010 5.946075 6.342482 2.497233 2.874648 1.431308 2.459030 0.000000 4.430297 5.194246 5.193962 6.697082 6.696865 7.222832 2.901066 2.523492 2.451180 1.446128 1.408111 0.000000 3.063294 4.153250 4.152528 5.162207 5.161649 5.867517 2.532079 1.437743 3.778579 2.482294 4.311063 3.816492 0.000000 5.105985 6.078547 6.077933 7.420311 7.419822 8.112714 3.805999 2.485941 4.248023 1.437657 3.779120 2.505838 2.819875 0.000000 5.049443 5.400760 5.401093 6.826215 6.826470 7.094183 3.854980 4.394913 2.536022 3.879895 1.522362 2.567896 5.832163 5.073354 0.000000 5.950851 6.666251 6.665891 8.186139 8.185848 8.716832 4.421571 3.908870 3.860283 2.564685 2.554630 1.520594 5.045704 2.932435 3.014852 0.000000 4.459291 5.498008 5.497211 6.479574 6.478921 7.224210 3.810097 2.476226 4.915027 2.862561 5.149298 4.308609 1.396025 2.443685 6.650454 5.220738 0.000000 5.323687 6.341161 6.340422 7.508660 7.508056 8.251786 4.314059 2.866835 5.106063 2.474791 4.933754 3.791137 2.445219 1.395603 6.328099 4.326973 1.428095 0.000000 1.107133 2.150739 2.150770 2.753948 2.753999 3.314129 2.169710 2.700016 3.434706 4.146912 4.664234 4.952069 2.575730 5.082943 5.966160 6.449331 3.912188 5.003427 0.000000 2.191889 1.107269 3.512651 2.195519 3.991188 3.519798 2.779324 3.599328 3.405028 4.698833 4.553478 5.102474 3.962025 5.776996 5.564498 6.508980 5.185153 5.986898 2.498547 0.000000 2.189647 1.109141 2.826159 2.180276 3.392409 2.834261 2.805028 4.117539 2.825978 5.089237 4.109599 5.088910 4.871219 6.407017 4.777421 6.491864 6.212833 6.883164 3.073710 1.777963 0.000000 2.189622 2.826145 1.109143 3.392425 2.180303 2.834306 2.804880 4.117009 2.826254 5.088682 4.109634 5.088542 4.870536 6.406352 4.777751 6.491413 6.212055 6.882403 3.073713 3.832881 2.647762 0.000000 2.191896 3.512650 1.107269 3.991167 2.195515 3.519797 2.779175 3.598437 3.405499 4.697959 4.553635 5.101985 3.960730 5.775894 5.565057 6.508355 5.183706 5.985559 2.498587 4.354591 3.832906 1.777962 0.000000 2.842170 2.181808 3.397975 1.110348 2.831398 2.179711 4.244419 5.048181 5.137381 6.432642 6.496732 7.057137 4.901865 7.404507 7.537427 8.554572 6.121582 7.285349 2.572403 2.509630 3.093924 4.075938 4.228193 0.000000 3.525689 2.187983 3.989115 1.107629 3.514135 2.193263 4.741887 5.814071 5.204240 7.034656 6.529010 7.343307 6.033709 8.172062 7.274019 8.785354 7.316173 8.301607 3.768511 2.530983 2.500822 4.218748 5.038915 1.779746 0.000000 3.525705 3.989117 2.187983 3.514135 1.107628 2.193265 4.741801 5.813531 5.204530 7.034076 6.529098 7.342956 6.032888 8.171295 7.274412 8.784878 7.315181 8.300666 3.768571 5.038925 4.218716 2.500851 2.530990 3.841976 4.359726 0.000000 2.842200 3.398004 2.181800 2.831399 1.110347 2.179708 4.244381 5.047823 5.137580 6.432277 6.496806 7.056936 4.901268 7.404012 7.537678 8.554296 6.120877 7.284715 2.572473 4.228238 4.075939 3.093939 2.509608 2.659174 3.841973 1.779746 0.000000 3.422694 2.837254 2.837268 2.180626 2.180628 1.110170 4.644474 5.980142 4.803305 7.141540 6.174985 7.223734 6.454843 8.436507 6.700965 8.663507 7.843764 8.745100 4.012297 3.846005 2.663277 2.663340 3.846024 3.092802 2.503418 2.503417 3.092800 0.000000 4.010128 3.517971 3.517970 2.192536 2.192537 1.107583 5.486870 6.608440 6.021767 7.943577 7.448646 8.307777 6.705401 9.088283 8.192008 9.808219 8.018546 9.130341 4.130253 4.362862 3.844353 3.844402 4.362858 2.500559 2.537504 2.537513 2.500549 1.780658 0.000000 2.697148 2.947231 2.948003 4.241553 4.242081 4.413768 2.155905 3.437403 1.097326 3.907602 2.166482 3.426601 4.679069 5.345142 2.681110 4.719111 5.902172 6.182550 3.768166 3.457966 2.322975 2.323935 3.459096 5.014411 4.784019 4.784805 5.014886 4.082792 5.513655 0.000000 2.703340 3.746601 3.745874 4.478888 4.478307 5.168785 2.769684 2.192656 4.154361 3.476409 4.969649 4.708403 1.093811 3.913529 6.459537 6.032084 2.148509 3.430713 1.881250 3.639568 4.635024 4.634381 3.638284 4.058352 5.392532 5.391704 4.057698 5.893093 5.901626 4.877403 0.000000 6.074734 6.997742 6.997191 8.394290 8.393843 9.077081 4.687398 3.477617 4.888074 2.189944 4.122838 2.723251 3.914105 1.094293 5.191448 2.531455 3.432505 2.152425 6.133136 6.677830 7.223231 7.222613 6.676846 8.433697 9.108382 9.107668 8.433248 9.330176 10.079593 5.964361 5.007680 0.000000 5.750445 5.913795 6.286196 7.373977 7.675759 7.802254 4.526439 4.936123 3.281534 4.269122 2.191433 2.912751 6.346029 5.325081 1.106662 3.004351 7.064102 6.623765 6.633562 5.902548 5.266232 5.696176 6.526311 8.081275 7.706591 8.194680 8.369064 7.399055 8.892889 3.455336 7.028589 5.306560 0.000000 4.921131 5.091364 5.092450 6.398620 6.399470 6.538344 4.000869 4.855683 2.601235 4.632086 2.173537 3.470539 6.273996 5.935403 1.103436 4.102340 7.252129 7.106870 5.943926 5.396387 4.302164 4.303445 5.398144 7.226707 6.771903 6.773262 7.227501 6.005844 7.608189 2.273856 6.745706 6.170163 1.781644 0.000000 5.749544 6.284968 5.912637 7.674386 7.372647 7.800688 4.525894 4.936055 3.280870 4.269563 2.191415 2.913390 6.345984 5.325870 1.106678 3.005671 7.064374 6.624406 6.632913 6.525304 5.694721 5.264705 5.901700 8.367896 8.193198 7.705145 8.080181 7.397258 8.891291 3.454263 7.028304 5.307705 1.779985 1.781642 0.000000 6.434934 7.031949 7.031290 8.554752 8.554209 9.010664 4.944956 4.705118 4.095100 3.490596 2.668725 2.183007 5.955649 4.021989 2.518844 1.100567 6.254219 5.417589 7.072934 6.938945 6.686919 6.686134 6.937812 9.043930 9.086750 9.085862 9.043408 8.822323 10.116353 4.756247 6.883654 3.615140 2.337389 3.612516 2.338053 0.000000 6.442833 7.347365 7.031297 8.824075 8.562777 9.258519 4.932220 4.261818 4.507498 2.883089 3.291344 2.184775 5.247835 2.908087 3.777433 1.107195 5.244786 4.224719 6.853570 7.257274 7.247443 6.914421 6.701731 9.131142 9.512318 9.095057 8.868059 9.254754 10.335578 5.396030 6.269418 2.321424 3.926366 4.843647 3.501548 1.779299 0.000000 6.442956 7.031544 7.347156 8.563045 8.823973 9.258520 4.932307 4.262499 4.506995 2.883999 3.290564 2.184783 5.248911 2.909767 3.775945 1.107215 5.246288 4.226482 6.853902 6.702238 6.914526 7.246946 7.256982 8.868487 9.095386 9.512034 9.131220 9.254586 10.335625 5.395244 6.270371 2.323363 3.498354 4.841795 3.926600 1.779333 1.779573 0.000000 5.094914 6.089295 6.088443 6.878334 6.877606 7.633310 4.695279 3.467212 5.894841 3.958393 6.221218 5.404410 2.165387 3.433497 7.729855 6.284354 1.095844 2.190442 4.354928 5.754554 6.917992 6.917174 5.753008 6.355329 7.713191 7.712080 6.354522 8.365359 8.318072 6.834132 2.474084 4.332114 8.147090 8.299378 8.147325 7.331267 6.258556 6.260143 0.000000 6.393265 7.395035 7.394271 8.526495 8.525853 9.290664 5.410012 3.962767 6.174781 3.466989 5.905351 4.670926 3.434699 2.166303 7.237094 4.944226 2.190334 1.095954 6.010414 6.993833 7.958867 7.958076 6.992451 8.240677 9.307970 9.306959 8.240000 9.815920 10.139928 7.258378 4.328735 2.481817 7.466499 8.074955 7.467311 6.043863 4.704841 4.706779 2.518602 0.000000 C18H22 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 0 216.1925999999999 AuxInfo=1/0/N:15,16,6,4,5,18,17,2,3,14,13,9,11,12,1,10,8,7/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3/rA:40CCCCCCC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s9;s10s11;s8;s10;s11;s12;s13;s14s17;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6475156 0.2741051 0.2097758 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= 11628 NPrTT= 58414 LenC2= 10592 LenP2D= 34365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.87D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -697.816176653559 -697.935415600607 -0.119238947048 -698.160148432659 -0.224732832052 -698.162114969671 -0.001966537012 -698.165672080011 -0.003557110340 -698.166215068957 -0.000542988946 -698.166230680826 -0.000015611869 -698.166239288456 -0.000008607630 -698.166036040692 0.000203247764 -698.166036392460 -0.000000351768 -698.166036345714 0.000000046746 -698.166036533238 -0.000000187524 -698.166036547828 -0.000000014590 -698.166036548414 -0.000000000586 -698.166036548641 -0.000000000226 -698.166036548650 -0.000000000010 -698.166036549 16 6.943047939650e+02 -4.153974550846e+03 1.494034226793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 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= 25200 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239456. 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= 25200 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= 1.03D-14 1.00D-09 XBig12= 5.42D+02 1.37D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.49D+02 2.96D+00. 120 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.54D-01 6.47D-02. 120 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.07D-04 9.50D-04. 65 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.53D-08 9.76D-06. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 9.86D-13 8.26D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.34D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 551 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.051 8.206 229.249 0.013 0.013 118.775 418.661 24.569 476.820 0.033 0.028 190.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3170.200S 2018-04-14T04:22:25.000+02:00 -9.90741 -9.90591 -9.90569 -9.90412 -9.90208 -9.89892 -9.89837 -9.89740 -9.89739 -9.89598 -9.88983 -9.88837 -9.88706 -9.88521 -9.88521 -9.88487 -9.88450 -9.88449 -0.78856 -0.75166 -0.74192 -0.71004 -0.68036 -0.66396 -0.66049 -0.65353 -0.62444 -0.59747 -0.55381 -0.54089 -0.53852 -0.53274 -0.49949 -0.48271 -0.45422 -0.44338 -0.42679 -0.40747 -0.39692 -0.38600 -0.38215 -0.37927 -0.37806 -0.36831 -0.36427 -0.35519 -0.34677 -0.34070 -0.33583 -0.33081 -0.32739 -0.32429 -0.31932 -0.31219 -0.29557 -0.29253 -0.28402 -0.27865 -0.27271 -0.26309 -0.25319 -0.25115 -0.23392 -0.20873 -0.17741 -0.06138 -0.03103 0.00272 0.05423 0.08640 0.09040 0.09600 0.09759 0.10591 0.10731 0.11593 0.12563 0.12568 0.12867 0.13550 0.13792 0.14258 0.14669 0.15572 0.16255 0.16292 0.16737 0.17351 0.17468 0.18825 0.18975 0.19493 0.19776 0.19990 0.20739 0.21418 0.21577 0.22262 0.22614 0.23008 0.23329 0.23610 0.23789 0.24579 0.25824 0.26686 0.27543 0.28410 0.29035 0.29041 0.29865 0.30102 0.30795 0.31093 0.31910 0.32195 0.32924 0.33476 0.34161 0.35050 0.35933 0.36008 0.36648 0.37188 0.37609 0.38088 0.38417 0.39776 0.40146 0.40416 0.41067 0.42704 0.42752 0.43362 0.43778 0.44724 0.45017 0.46542 0.46724 0.47463 0.48095 0.48756 0.49505 0.50843 0.51551 0.52221 0.53058 0.55045 0.55780 0.57848 0.60229 0.61428 0.62053 0.63609 0.64136 0.64740 0.66972 0.68617 0.71293 0.72084 0.72523 0.73632 0.79530 0.82821 0.84164 0.88210 0.88930 0.89902 0.92660 0.93757 0.95318 0.96488 0.97054 0.98312 0.98473 0.99745 1.01356 1.01485 1.04188 1.04410 1.06757 1.10876 1.11516 1.11644 1.12778 1.13190 1.13197 1.15820 1.16947 1.17195 1.18806 1.21102 1.21803 1.23463 1.24669 1.26034 1.27521 1.29476 1.31102 1.34866 1.39981 1.41655 1.43892 1.44280 1.47864 1.54346 22.32379 22.49124 22.51952 22.58196 22.60482 22.60869 22.63285 22.63808 22.65040 22.67133 22.68132 22.68959 22.69242 22.72445 22.73662 22.76947 22.78593 22.85019 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 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 -0.198166 -0.443411 -0.443414 -0.401763 -0.401758 -0.383136 0.484837 0.161054 -0.730619 0.232717 0.329151 0.114208 -0.416983 -0.403500 -0.862382 -0.864472 -0.266095 -0.266778 0.189043 0.218269 0.197791 0.197825 0.218274 0.191856 0.200345 0.200348 0.191854 0.187750 0.198744 0.228250 0.225165 0.245552 0.231466 0.234910 0.231482 0.254008 0.234790 0.234823 0.223929 0.224038 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 C C C C C C C C C C C C C C C C C C -0.009123 -0.027351 -0.027315 -0.009561 -0.009556 0.003358 0.484837 0.161054 -0.502369 0.232717 0.329151 0.114208 -0.191817 -0.157948 -0.164525 -0.140852 -0.042166 -0.042741 0.00000 6.14715601e-02 2.65176984e-01 -1.37740422e-05 2.43050645e+02 8.20612165e+00 2.29249215e+02 1.34788353e-02 1.31427428e-02 1.18775163e+02 -16.9917 -0.0007 -0.0005 0.0006 7.7374 10.8612 16.4408 56.4916 78.8184 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 6.6586 56.2557 78.7995 107.5869 120.7877 161.5345 179.1101 194.1212 211.8213 212.2404 224.3894 262.0077 300.1017 334.0507 345.0264 376.9697 426.4747 433.0520 435.1168 450.9140 472.8395 486.1089 511.9143 556.7233 595.6839 628.3095 661.2738 662.7879 696.9518 768.5497 778.8358 782.0147 801.2498 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