Gaussian 09 GINC-KIMIK2068 CBGUSER 000214142 EM64L-G09RevD.01 25-Nov-2017 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 449.8033999999997 0 1 AuxInfo=1/0/N:27,17,18,14,15,25,30,29,24,23,26,13,12,16,22,19,20,21,28,1,11,9,10,8,7,5,6,4,3,2/E:(2,3)(4,5)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:42ClSSOO1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;;s2;s9;s12;s12;;s13s14;s13s15;s4s16;s4;s7s9s20;s8s16;s20s22;s16;s19;s1s24;s25s26;s3s10s11;s3;s11s29;s14;s15;s17;s18;s9;s10;s23;s24;s25;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10201.inp" -scrdir="/scratch/" chk=000214142.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 000214142 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 35 32 32 16 16 16 16 16 14 14 14 12 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 2 3 3 4 4 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 20 22 23 24 24 25 25 26 27 29 29 30 26 5 6 10 12 28 29 19 20 21 22 13 21 35 28 36 28 30 14 15 17 18 17 31 18 32 19 22 24 33 34 25 21 23 23 37 26 38 27 39 27 40 30 41 42 1.7168 1.4346 1.4359 1.7638 1.7282 1.7981 1.7446 1.3972 1.3899 1.2106 1.2089 1.4269 1.4068 1.0306 1.3792 1.0258 1.3269 1.4111 1.3996 1.4009 1.4065 1.4148 1.3934 1.0986 1.3912 1.0985 1.4009 1.4867 1.4072 1.0968 1.0881 1.406 1.517 1.339 1.4844 1.0981 1.3919 1.0972 1.39 1.0887 1.4083 1.0937 1.3626 1.0743 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 5 6 6 10 28 19 13 13 21 2 2 28 28 2 2 14 9 9 17 12 12 17 12 12 18 19 19 22 13 13 14 13 13 15 4 4 16 4 4 21 7 7 9 8 8 16 20 20 22 16 16 26 19 19 27 1 1 24 25 25 26 3 3 10 3 3 30 11 11 29 2 2 2 2 2 2 3 4 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 6 10 12 10 12 12 29 20 21 35 35 28 36 36 30 14 15 15 17 18 18 17 31 31 18 32 32 22 24 24 14 33 33 15 34 34 16 25 25 21 23 23 9 20 20 16 23 23 22 37 37 26 38 38 27 39 39 24 27 27 26 40 40 10 11 11 30 41 41 29 42 42 122.5043 107.9283 109.3944 107.951 108.9464 97.1167 89.618 117.1697 125.5878 116.1943 118.2034 121.7977 121.7124 116.4863 111.2248 120.2961 119.8186 119.8388 122.6535 116.8942 120.4522 120.6469 120.045 119.3061 120.5503 119.8974 119.5504 120.6015 118.1705 121.2278 119.2595 120.7899 119.9484 119.2391 121.0363 119.7229 122.6306 114.1869 123.1825 110.88 124.458 124.6619 124.3548 121.1788 114.4601 123.7008 123.1057 113.1934 121.9427 121.8673 116.1893 119.0349 119.3141 121.651 117.8797 120.4356 121.6844 119.2891 118.6249 122.0859 119.6463 120.422 119.9317 121.1121 112.7249 126.1629 110.0526 121.27 128.6774 116.3798 116.5905 127.0297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 12 12 5 5 6 6 10 10 29 29 28 28 20 20 19 19 21 21 35 35 13 13 35 35 2 2 36 36 30 30 28 28 2 2 15 15 2 2 14 14 9 9 18 18 9 9 17 17 12 12 31 31 12 12 32 32 22 22 24 24 19 19 24 24 19 19 22 22 4 4 16 16 4 4 23 23 4 4 21 21 8 8 16 16 16 16 38 38 19 19 39 39 1 1 24 24 3 3 41 41 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 10 10 10 10 10 10 12 12 12 12 12 12 28 28 29 29 19 19 20 20 13 13 13 13 21 21 21 21 28 28 28 28 28 28 30 30 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 25 25 25 25 21 21 21 21 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 27 27 27 27 30 30 30 30 28 36 28 36 28 36 14 15 14 15 14 15 10 11 30 41 16 25 21 23 17 18 17 18 7 20 7 20 3 11 3 11 3 10 29 42 17 31 17 31 18 32 18 32 14 33 14 33 15 34 15 34 13 33 13 33 13 34 13 34 4 25 4 25 8 23 8 23 26 38 26 38 27 39 27 39 7 9 7 9 22 37 22 37 20 37 20 37 1 27 1 27 26 40 26 40 25 40 25 40 11 42 11 42 67.6067 -111.6778 -66.7006 114.015 -179.3068 1.4087 22.332 -155.1831 158.649 -18.8661 -89.5584 92.9264 -179.8979 0.0074 -0.0046 -179.9556 0.6366 -179.4202 179.4622 -0.4199 1.5265 -178.5453 -177.057 2.8712 1.1091 -179.794 179.6669 -1.2363 179.9648 0.0729 -0.7153 179.3928 -0.0079 179.8917 0.0045 179.9825 -178.8967 0.5926 -1.3821 178.1072 178.7633 -0.7369 1.2367 -178.2635 179.9396 0.4753 0.0139 -179.4505 179.9156 -0.5534 -0.1545 179.3765 0.7565 -179.7745 -178.7365 0.7324 -0.4725 179.9903 179.0294 -0.5078 -0.2736 179.7883 179.8439 -0.0942 179.6401 -0.29 -0.481 179.5889 0.0081 179.991 -179.8737 0.1092 -179.8565 0.3481 0.0863 -179.709 -170.2201 10.6514 9.6617 -169.4668 -0.1675 179.5263 179.9663 -0.3398 -179.422 0.8677 0.5085 -179.2017 -179.957 0.0835 0.0605 -179.899 0.007 -179.9534 179.7997 -0.1608 179.9485 -0.0909 -0.0918 179.8689 0.0012 -179.9741 179.9476 -0.0278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 252 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 42 42 42 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= 23436 NPrTT= 119004 LenC2= 15361 LenP2D= 46288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.27D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00414 0.00551 0.00924 0.01095 0.01182 0.01296 0.01484 0.01631 0.01653 0.01761 0.01773 0.01815 0.01830 0.01883 0.01946 0.01974 0.01986 0.02035 0.02047 0.02056 0.02058 0.02095 0.02104 0.02108 0.02122 0.02125 0.02134 0.02152 0.02167 0.02207 0.02314 0.02364 0.03274 0.03963 0.04197 0.04608 0.04877 0.08219 0.10017 0.11163 0.12318 0.13942 0.14454 0.15129 0.15968 0.15987 0.16000 0.16000 0.16002 0.16004 0.16018 0.16056 0.16087 0.16432 0.18521 0.19958 0.22033 0.22486 0.22731 0.22989 0.23497 0.23564 0.23942 0.24484 0.24552 0.24864 0.24923 0.24998 0.25010 0.25019 0.25232 0.25873 0.26136 0.26487 0.27392 0.27909 0.31213 0.32154 0.32854 0.33347 0.33699 0.33835 0.33881 0.33893 0.33982 0.34317 0.34420 0.34974 0.35003 0.35034 0.36720 0.37077 0.39936 0.40732 0.41558 0.41608 0.42388 0.42825 0.43515 0.43792 0.44332 0.44427 0.44705 0.45197 0.45523 0.45960 0.46099 0.46141 0.46632 0.47645 0.50043 0.51087 0.54686 0.56689 0.62632 0.73290 0.95162 1.00124 1.03741 RFO step: Lambda=-2.81460128D-07. 1 2 3 0.00228586 0.00000190 0.00000000 0.00000091 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 3.43225 3.07999 3.07067 3.88404 3.54302 3.56355 3.37139 2.67077 2.65473 2.39150 2.40205 2.67812 2.62797 1.93782 2.59381 1.95589 2.52625 2.62137 2.65120 2.65675 2.68836 2.69222 2.66388 2.06842 2.65593 2.06963 2.68112 2.82346 2.68092 2.06166 2.07228 2.66513 2.84722 2.58917 2.77748 2.06491 2.64443 2.06798 2.65730 2.06627 2.67937 2.06616 2.62908 2.05589 2.06077 2.12824 1.84349 1.89173 1.88984 1.91948 1.75268 1.51811 2.06900 2.23664 2.03619 2.01036 1.99856 1.79521 2.02890 1.96389 2.05565 2.06714 2.16037 2.14304 2.04083 2.09932 2.06884 2.10086 2.11346 2.04798 2.11180 2.12293 2.10825 2.06940 2.10553 2.08365 2.09018 2.10936 2.10607 2.09554 2.08155 2.11541 2.03664 2.13114 1.98383 2.14799 2.15137 2.19399 2.10347 1.98572 2.13826 2.14890 1.99603 2.12969 2.06513 2.08836 2.08125 2.06134 2.14060 2.07364 2.09710 2.11245 2.08809 2.06733 2.12776 2.08318 2.10249 2.09752 2.14702 1.96238 2.17345 1.94029 2.10509 2.23731 2.03866 2.07570 2.16848 2.51019 0.29262 0.20398 -2.01358 -1.80755 2.25807 -0.08518 3.06419 2.28085 -0.85296 -2.01324 1.13613 -3.12997 0.03834 -0.04560 3.06504 -0.00088 3.14074 -3.14070 0.00094 0.00382 -3.13468 -3.13690 0.00778 0.00169 -3.13949 -3.14076 0.00124 -1.98923 1.12238 0.10227 -3.06930 -0.02014 -3.13454 -0.01710 -3.13150 -3.11416 0.02110 0.01921 -3.12872 3.11901 -0.05508 -0.01430 3.09479 -3.14056 -0.00033 -0.00216 3.13807 -3.13756 0.01185 0.00705 -3.12673 -0.01035 3.13262 3.13762 -0.00259 0.00085 3.13469 -3.10803 0.02582 -0.00018 3.14138 3.14148 -0.00015 -3.14061 0.00113 0.00092 -3.14052 -0.00015 -3.14157 3.14150 0.00009 -3.14143 0.00037 0.00020 -3.14119 3.13870 -0.00328 -0.00294 3.13827 0.00010 -3.14153 -3.14144 0.00012 3.14064 -0.00092 -0.00111 3.14052 -3.14107 0.00042 0.00033 -3.14136 0.00007 -3.14134 3.14145 0.00004 3.14111 -0.00066 -0.00038 3.14103 0.04750 -3.12288 -3.06020 0.05260 0.00001 0.00002 0.00008 0.00005 -0.00018 -0.00010 0.00008 -0.00002 0.00000 0.00007 0.00011 -0.00008 0.00003 0.00002 -0.00009 -0.00001 0.00014 -0.00005 0.00000 0.00003 0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00005 0.00005 -0.00002 -0.00003 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00003 -0.00008 -0.00002 0.00000 0.00002 0.00004 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-0.00049 -0.00009 0.00001 0.00031 0.00030 0.00023 0.00022 -0.00025 -0.00016 -0.00017 -0.00008 0.00009 -0.00003 -0.00010 -0.00021 -0.00001 -0.00011 0.00016 0.00006 -0.00009 0.00002 -0.00008 0.00003 -0.00003 0.00007 -0.00011 -0.00002 0.00008 -0.00007 0.00010 -0.00005 -0.00006 -0.00005 -0.00008 -0.00007 0.00002 0.00000 0.00003 0.00001 -0.00010 -0.00005 0.00005 0.00009 -0.00108 -0.00115 -0.00072 -0.00079 0.00018 0.00017 -0.00021 -0.00022 -0.00007 -0.00006 -0.00008 -0.00007 -0.00001 0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00006 -0.00003 0.00001 -0.00002 -0.00002 -0.00005 0.00008 -0.00003 0.00041 0.00030 -0.00005 0.00019 0.00025 0.00241 -0.00066 -0.00076 0.00025 -0.00006 0.00001 0.00006 0.00008 -0.00022 0.00009 0.00005 -0.00021 0.00005 0.00052 -0.00019 0.00005 0.00007 0.00004 0.00002 -0.00009 0.00001 -0.00007 0.00006 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00003 -0.00006 0.00003 -0.00009 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00014 0.00038 0.00009 -0.00008 -0.00006 -0.00020 0.00011 -0.00003 -0.00002 0.00014 -0.00012 -0.00055 -0.00069 0.00005 -0.00024 0.00020 -0.00002 -0.00019 -0.00005 0.00016 -0.00012 0.00012 -0.00005 -0.00006 0.00008 -0.00007 0.00000 0.00000 0.00003 -0.00004 0.00004 0.00002 -0.00006 0.00007 -0.00007 0.00000 0.00001 0.00006 -0.00007 0.00000 0.00002 -0.00002 -0.00007 0.00002 0.00005 -0.00002 0.00002 0.00000 0.00000 -0.00016 0.00016 0.00003 -0.00008 0.00005 0.00004 0.00008 -0.00011 0.00006 -0.00001 -0.00006 0.00003 -0.00006 0.00004 0.00049 0.00014 -0.00061 -0.00021 0.00007 0.00014 0.00019 0.00009 -0.00028 -0.00072 0.00007 -0.00076 0.00003 -0.00058 0.00022 -0.00181 -0.00195 -0.00196 -0.00210 -0.00217 -0.00231 0.00061 -0.00003 -0.00004 -0.00007 0.00007 0.00018 0.00007 -0.00014 -0.00031 -0.00015 0.00028 0.00044 0.00020 0.00024 -0.00038 -0.00034 0.00027 0.00099 -0.00109 -0.00037 0.00010 -0.00057 -0.00015 0.00001 0.00010 0.00017 0.00025 0.00032 -0.00004 0.00004 -0.00019 -0.00011 0.00001 -0.00004 -0.00016 -0.00021 0.00005 0.00004 0.00021 0.00020 -0.00007 -0.00001 -0.00013 -0.00008 -0.00004 -0.00002 -0.00012 -0.00011 0.00002 -0.00009 0.00006 -0.00005 -0.00005 -0.00004 -0.00010 -0.00009 0.00002 -0.00001 0.00006 0.00003 -0.00007 -0.00001 0.00004 0.00010 -0.00056 -0.00060 -0.00034 -0.00038 0.00012 0.00006 -0.00012 -0.00018 -0.00002 0.00005 -0.00003 0.00004 -0.00001 0.00002 0.00002 0.00005 -0.00001 0.00001 -0.00006 -0.00004 0.00000 -0.00002 -0.00003 -0.00005 0.00011 -0.00005 0.00014 -0.00002 3.43221 3.08019 3.07092 3.88645 3.54236 3.56279 3.37164 2.67071 2.65474 2.39155 2.40213 2.67790 2.62807 1.93787 2.59359 1.95594 2.52678 2.62119 2.65125 2.65682 2.68840 2.69224 2.66379 2.06843 2.65586 2.06968 2.68114 2.82347 2.68088 2.06168 2.07229 2.66511 2.84717 2.58920 2.77739 2.06493 2.64442 2.06800 2.65729 2.06626 2.67934 2.06617 2.62911 2.05585 2.06080 2.12810 1.84387 1.89182 1.88976 1.91943 1.75247 1.51822 2.06897 2.23662 2.03633 2.01024 1.99802 1.79452 2.02895 1.96366 2.05585 2.06712 2.16018 2.14299 2.04099 2.09920 2.06896 2.10081 2.11340 2.04806 2.11173 2.12292 2.10825 2.06944 2.10549 2.08369 2.09020 2.10929 2.10614 2.09547 2.08155 2.11542 2.03670 2.13107 1.98383 2.14800 2.15135 2.19391 2.10350 1.98578 2.13824 2.14892 1.99603 2.12969 2.06497 2.08852 2.08128 2.06126 2.14064 2.07367 2.09718 2.11233 2.08816 2.06732 2.12771 2.08320 2.10243 2.09755 2.14751 1.96252 2.17283 1.94008 2.10516 2.23745 2.03885 2.07579 2.16820 2.50947 0.29270 0.20322 -2.01355 -1.80813 2.25829 -0.08699 3.06224 2.27889 -0.85507 -2.01542 1.13381 -3.12936 0.03831 -0.04565 3.06497 -0.00081 3.14092 -3.14062 0.00080 0.00351 -3.13482 -3.13663 0.00823 0.00189 -3.13925 -3.14114 0.00090 -1.98897 1.12338 0.10117 -3.06967 -0.02005 -3.13511 -0.01725 -3.13148 -3.11406 0.02127 0.01946 -3.12841 3.11897 -0.05504 -0.01450 3.09468 -3.14055 -0.00037 -0.00232 3.13786 -3.13750 0.01188 0.00726 -3.12654 -0.01042 3.13260 3.13749 -0.00267 0.00081 3.13467 -3.10815 0.02571 -0.00016 3.14128 3.14154 -0.00020 -3.14066 0.00109 0.00082 -3.14061 -0.00014 -3.14158 3.14156 0.00012 -3.14150 0.00036 0.00024 -3.14109 3.13814 -0.00388 -0.00328 3.13789 0.00022 -3.14147 -3.14156 -0.00006 3.14062 -0.00087 -0.00113 3.14056 -3.14108 0.00044 0.00036 -3.14131 0.00006 -3.14133 3.14139 0.00000 3.14112 -0.00068 -0.00041 3.14098 0.04762 -3.12293 -3.06006 0.05258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000027 0.009219 0.002286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.265241e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 2 3 3 4 4 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 20 22 23 24 24 25 25 26 27 29 29 30 26 5 6 10 12 28 29 19 20 21 22 13 21 35 28 36 28 30 14 15 17 18 17 31 18 32 19 22 24 33 34 25 21 23 23 37 26 38 27 39 27 40 30 41 42 1.8163 1.6299 1.6249 2.0553 1.8749 1.8857 1.7841 1.4133 1.4048 1.2655 1.2711 1.4172 1.3907 1.0254 1.3726 1.035 1.3368 1.3872 1.403 1.4059 1.4226 1.4247 1.4097 1.0946 1.4055 1.0952 1.4188 1.4941 1.4187 1.091 1.0966 1.4103 1.5067 1.3701 1.4698 1.0927 1.3994 1.0943 1.4062 1.0934 1.4179 1.0934 1.3913 1.0879 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 10 28 19 13 13 21 2 2 28 28 2 2 14 9 9 17 12 12 17 12 12 18 19 19 22 13 13 14 13 13 15 4 4 16 4 4 21 7 7 9 8 8 16 20 20 22 16 16 26 19 19 27 1 1 24 25 25 26 3 3 10 3 3 30 11 11 29 2 2 2 2 2 2 3 4 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 6 10 12 10 12 12 29 20 21 35 35 28 36 36 30 14 15 15 17 18 18 17 31 31 18 32 32 22 24 24 14 33 33 15 34 34 16 25 25 21 23 23 9 20 20 16 23 23 22 37 37 26 38 38 27 39 39 24 27 27 26 40 40 10 11 11 30 41 41 29 42 42 121.9391 105.6241 108.3883 108.2801 109.9782 100.4209 86.9814 118.545 128.1498 116.6652 115.185 114.5092 102.8577 116.2474 112.5229 117.7802 118.4383 123.7799 122.7871 116.9307 120.282 118.5359 120.3705 121.0925 117.3408 120.9973 121.6348 120.7938 118.5681 120.6381 119.3844 119.7584 120.8571 120.6689 120.0657 119.2639 121.2038 116.691 122.1053 113.6649 123.0707 123.2644 125.7062 120.5202 113.7736 122.513 123.1226 114.3643 122.0223 118.3235 119.6542 119.2467 118.106 122.6473 118.8107 120.1549 121.0344 119.639 118.4491 121.9119 119.3574 120.4637 120.1789 123.0154 112.4361 124.5293 111.1704 120.613 128.1886 116.8067 118.9287 124.2446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0 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 5 5 6 6 12 12 5 5 6 6 10 10 29 29 28 28 20 20 19 19 21 21 35 35 13 13 35 35 2 2 36 36 30 30 28 28 2 2 15 15 2 2 14 14 9 9 18 18 9 9 17 17 12 12 31 31 12 12 32 32 22 22 24 24 19 19 24 24 19 19 22 22 4 4 16 16 4 4 23 23 4 4 21 21 8 8 16 16 16 16 38 38 19 19 39 39 1 1 24 24 3 3 41 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 10 10 10 10 10 10 12 12 12 12 12 12 28 28 29 29 19 19 20 20 13 13 13 13 21 21 21 21 28 28 28 28 28 28 30 30 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 25 25 25 25 21 21 21 21 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 27 27 27 27 30 30 30 28 36 28 36 28 36 14 15 14 15 14 15 10 11 30 41 16 25 21 23 17 18 17 18 7 20 7 20 3 11 3 11 3 10 29 42 17 31 17 31 18 32 18 32 14 33 14 33 15 34 15 34 13 33 13 33 13 34 13 34 4 25 4 25 8 23 8 23 26 38 26 38 27 39 27 39 7 9 7 9 22 37 22 37 20 37 20 37 1 27 1 27 26 40 26 40 25 40 25 40 11 42 11 143.8231 16.7662 11.6873 -115.3696 -103.5651 129.378 -4.8805 175.5652 130.6831 -48.8712 -115.3504 65.0953 -179.334 2.1968 -2.6128 175.6141 -0.0505 179.9514 -179.9487 0.0539 0.219 -179.6037 -179.7314 0.4459 0.0968 -179.8798 -179.9522 0.0713 -113.9747 64.3078 5.8595 -175.858 -1.1541 -179.5961 -0.9798 -179.4216 -178.428 1.2089 1.1005 -179.2626 178.706 -3.1559 -0.8196 177.3186 -179.9408 -0.0189 -0.1239 179.798 -179.7687 0.6787 0.4039 -179.1486 -0.5932 179.4858 179.7726 -0.1484 0.0485 179.6046 -178.077 1.4791 -0.0102 179.9877 179.9933 -0.0087 -179.9437 0.0649 0.0527 -179.9388 -0.0088 -179.9985 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.8033999999997 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3.722911 3.466090 3.460938 1.405889 2.459189 2.477525 0.000000 4.108132 11.036805 13.918613 2.467410 11.720942 11.628383 5.137730 2.426866 4.978983 11.582287 11.444869 9.164595 6.395005 8.672894 8.514180 0.000000 11.095621 4.134731 7.921014 5.086286 4.463981 5.151599 2.915645 7.939542 2.493160 5.153027 6.082186 2.417636 1.422620 1.409664 2.858993 7.301792 0.000000 10.331517 4.130452 7.008792 4.647077 5.245468 4.646664 4.406221 8.458469 2.422187 4.718664 4.612285 2.401425 1.424659 2.832690 1.405457 7.112637 2.469311 0.000000 4.597086 9.982321 12.692918 1.413308 10.801338 10.495557 4.818894 3.698430 4.041590 10.467881 10.166019 8.128885 5.416554 7.804250 7.348008 1.418789 6.498756 5.943576 0.000000 6.829386 8.436957 11.651416 1.404821 8.986231 9.164651 2.410044 3.648713 2.427627 9.120033 9.326762 6.568041 3.804405 5.926327 6.146561 2.819727 4.531236 4.811645 2.422488 0.000000 8.282017 7.050386 10.459178 2.437785 7.511862 7.866746 1.265525 4.943463 1.390663 7.826241 8.259656 5.202437 2.525323 4.453833 4.972481 4.322217 3.048337 3.757985 3.752480 1.506686 0.000000 5.314861 10.911976 14.084404 2.916866 11.397189 11.631185 4.370392 1.271109 4.907556 11.568320 11.732927 9.046844 6.288558 8.342319 8.615840 1.494113 6.934240 7.259313 2.532949 2.484577 3.890473 0.000000 6.578270 9.581759 12.905722 2.439545 9.988542 10.367226 2.901424 2.411995 3.714003 10.304596 10.641172 7.734098 5.024297 6.946001 7.430406 2.490884 5.536594 6.129736 2.829352 1.370127 2.532184 1.469780 0.000000 2.787637 12.363864 15.102477 3.745885 13.099070 12.901661 6.546316 2.904115 6.335652 12.855741 12.584882 10.497905 7.744511 10.060326 9.773589 1.418681 8.700056 8.368157 2.439402 4.237700 5.738213 2.530900 3.810893 0.000000 4.099065 10.380291 12.730535 2.403559 11.367829 10.750449 6.005769 4.899327 4.786264 10.740955 10.126331 8.587254 6.035743 8.479583 7.617275 2.475664 7.276761 6.253017 1.410328 3.688976 4.837375 3.839929 4.237670 2.847225 0.000000 1.816270 12.675856 15.125898 4.193622 13.557896 13.099471 7.443122 4.300792 6.816031 13.068468 12.543902 10.843769 8.173310 10.578438 9.965053 2.431208 9.279668 8.576550 2.780954 5.044046 6.478630 3.805781 4.920052 1.399370 2.437741 0.000000 2.786164 11.772364 14.009580 3.692953 12.773361 12.108545 7.233149 5.139862 6.174026 12.095298 11.394145 9.988207 7.439890 9.882716 8.995080 2.842205 8.666977 7.642635 2.424422 4.846065 6.122235 4.336244 5.111605 2.462971 1.406180 1.417860 0.000000 15.018670 2.906729 1.885748 9.632634 4.071192 3.160852 8.856108 13.377505 7.394812 1.372584 1.336836 3.850300 6.124937 5.064966 3.870148 12.069499 6.096422 5.137747 10.861701 9.771444 8.578650 12.211938 11.027856 13.275928 10.961985 13.348713 12.271479 0.000000 16.202019 5.167755 1.784062 11.296070 6.362540 4.765972 11.066525 15.268797 9.331439 3.879355 2.366543 6.123165 8.176930 7.443591 5.805168 13.700484 8.386050 6.967795 12.390590 11.668116 10.622167 14.050778 12.987427 14.788224 12.235791 14.651621 13.439112 2.526776 0.000000 14.857225 4.652247 2.628922 10.008801 6.070876 4.234905 9.998455 14.038940 8.136722 3.580622 1.387171 5.251047 7.049237 6.615846 4.696790 12.404686 7.416378 5.765527 11.076095 10.446302 9.464312 12.805873 11.784910 13.472123 10.889470 13.311537 12.088225 2.265404 1.391251 0.000000 13.281549 2.919100 7.007279 7.272284 2.547162 4.206749 4.730996 9.916903 4.671303 4.228654 5.837591 2.172355 3.447255 1.094560 3.458469 9.458405 2.186059 3.926875 8.684571 6.660272 5.156560 8.993920 7.554759 10.864569 9.442891 11.465520 10.838868 5.416748 7.866753 7.193497 0.000000 12.137947 2.950247 5.034356 6.731327 4.484626 3.048721 6.451817 10.638616 4.609325 3.241684 2.564187 2.182179 3.461301 3.462733 1.095200 9.194121 3.953570 2.188484 7.947631 6.995340 5.925142 9.428521 8.318010 10.387014 8.042163 10.448361 9.376356 3.250487 4.874352 3.690788 4.350033 0.000000 11.032188 4.997333 8.865573 5.089818 5.045807 6.072950 2.196566 7.387011 2.742464 6.042081 7.133835 3.416342 2.180548 2.180594 3.949873 7.075508 1.090982 3.454975 6.467612 4.255794 2.759705 6.496121 5.042579 8.493382 7.421023 9.223111 8.769943 7.072987 9.417703 8.480862 2.534484 5.044482 0.000000 9.636715 4.993042 7.383671 4.289949 6.234688 5.309374 4.912308 8.345363 2.634780 5.377353 4.809426 3.399676 2.190338 3.929229 2.164407 6.730626 3.461971 1.096603 5.448261 4.772928 4.022761 7.099059 6.139309 7.886229 5.537845 7.934566 6.889900 5.567147 7.086900 5.787535 5.023397 2.516184 4.359389 0.000000 7.925435 6.557950 9.448071 2.099980 7.440042 7.118376 3.225964 6.040403 1.025449 7.123950 6.991924 4.712302 2.089109 4.534117 3.950294 4.565413 3.387145 2.547340 3.426195 2.475816 2.049191 4.801297 3.845806 5.831994 3.947360 6.133633 5.352323 7.581560 9.309822 8.045079 5.517582 4.657249 3.753582 2.308478 0.000000 15.630868 2.498496 2.934051 9.938139 2.805802 3.542164 8.437195 13.288247 7.490167 1.035012 3.288186 3.697143 6.152322 4.468734 4.368258 12.320718 5.677253 5.586474 11.260688 9.790583 8.448867 12.218890 10.915497 13.618279 11.602093 13.891285 12.963137 2.052264 4.318837 4.311698 4.432549 4.246354 6.456447 6.312577 7.927367 0.000000 7.517699 9.593001 13.098737 3.409630 9.821430 10.469643 2.588895 2.707428 4.087181 10.394899 10.964962 7.800053 5.234847 6.847958 7.692390 3.498435 5.465341 6.487266 3.921074 2.119405 2.731278 2.223390 1.092702 4.730397 5.328146 5.924364 6.191970 11.230801 13.321668 12.174856 7.313059 8.656216 4.780977 6.668448 4.459624 10.922896 0.000000 2.961764 13.192774 16.041925 4.623669 13.842763 13.779732 7.030711 2.572187 7.128552 13.722956 13.558351 11.319431 8.545713 10.786463 10.673511 2.161712 9.399557 9.270740 3.422889 4.871796 6.373698 2.714603 4.159687 1.094330 3.941286 2.192725 3.466841 14.202928 15.785490 14.481140 11.530246 11.336272 9.088063 8.854696 6.723513 14.450520 4.910156 0.000000 4.967504 9.718645 11.864614 2.613751 10.813572 10.003831 6.128794 5.848026 4.521271 10.012412 9.231328 7.987637 5.613197 8.043107 6.909101 3.460442 6.949065 5.600492 2.175752 4.014927 4.886841 4.708189 4.843018 3.940546 1.093422 3.438435 2.181350 10.134123 11.284457 9.927638 9.060113 7.225694 7.250717 4.768778 3.562336 10.912963 5.902627 5.034477 0.000000 2.906740 12.238415 14.216009 4.576277 13.335131 12.480452 8.170254 6.210869 6.909566 12.479036 11.581540 10.511639 8.091043 10.532568 9.422909 3.935438 9.384989 8.124232 3.422712 5.818995 7.012131 5.429523 6.176451 3.446582 2.175261 2.182747 1.093365 12.540278 13.517207 12.162456 11.528660 9.689397 9.580717 7.271322 6.011090 13.381825 7.262305 4.365903 2.524231 0.000000 16.945511 6.215154 2.518581 12.216833 7.371199 5.712302 12.120211 16.232964 10.334551 4.934695 3.406990 7.199746 9.212053 8.527722 6.840478 14.597555 9.460691 7.969479 13.265686 12.648028 11.642171 15.004913 13.977490 15.644350 13.035058 15.442963 14.194973 3.598745 1.087928 2.233991 8.946597 5.873858 10.497596 8.017560 10.263499 5.297003 14.342848 16.658441 12.054029 14.209204 0.000000 14.393264 5.391413 3.687499 9.842950 6.903474 4.837408 10.207972 13.959990 8.187247 4.509151 2.139377 5.744199 7.222589 7.120494 4.956022 12.186506 7.774374 5.854306 10.817899 10.416124 9.554664 12.706055 11.775899 13.178940 10.502197 12.914116 11.637395 3.268347 2.198251 1.090511 7.807805 3.882077 8.857302 5.679028 7.964012 5.317957 12.253886 14.217241 9.493630 11.625849 2.678325 0.000000 0.2742174 0.0358810 0.0323451 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= 304 304 304 304 304 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 23436 NPrTT= 119004 LenC2= 15552 LenP2D= 46479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.75D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 306 307 307 307 307 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2524.81844947324 -2523.66711687022 1.151332603024 -2523.92678380870 -0.259666938478 -2522.84005083796 1.086732970738 -2525.51469061410 -2.674639776136 -2525.47360737511 0.041083238983 -2525.62041820851 -0.146810833394 -2525.67029042615 -0.049872217643 -2525.67714260809 -0.006852181940 -2525.67805932487 -0.000916716781 -2525.67821337739 -0.000154052513 -2525.67823550953 -0.000022132149 -2525.67821119231 0.000024317222 -2525.67821951098 -0.000008318671 -2525.67821094066 0.000008570325 -2525.67822368067 -0.000012740014 -2525.67822416094 -0.000000480266 -2525.67822418092 -0.000000019985 -2525.67822418208 -0.000000001155 -2525.67822418226 -0.000000000183 -2525.67822418209 0.000000000176 -2525.67822418 21 2.519145640420e+03 -1.196456065188e+04 3.910885241844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386122 IEndB= 386122 NGot= 402653184 MDV= 402405155 LenX= 402405155 LenY= 402283610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83959185e+00 -1.91152420e+00 1.09299339e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 16 16 8 8 8 8 8 7 7 7 6 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 0.044691499 -0.017051934 0.002974187 0.053121757 -0.001936873 0.117754300 0.025267431 0.000785100 0.036375425 0.000061821 0.000668690 0.001268272 -0.066953089 0.171239854 -0.076452087 -0.037947430 -0.171252293 -0.090907352 -0.024863520 0.071166740 0.006172123 0.059008500 0.056801022 0.029799978 -0.003689932 -0.001762961 -0.002023788 -0.009583765 -0.002920330 0.044296637 -0.000180900 0.000091120 -0.002816564 0.059750195 0.004847060 0.009812889 0.022170339 -0.005152286 0.004206019 -0.011529615 0.011319508 0.000725539 -0.008200950 -0.017698294 -0.001194299 0.002028574 0.003582290 0.001461558 0.002652871 0.015005057 0.000523434 0.001231184 0.003445476 -0.000578582 -0.007139766 -0.014431329 -0.005516329 -0.034415781 -0.013877997 -0.010685111 0.026508145 -0.065425650 -0.003175746 -0.058845143 -0.048853177 -0.027151554 0.022304156 0.022656427 0.010488975 0.003717632 0.004665020 0.002178764 -0.001117486 0.001739001 0.000290200 -0.024145415 0.011291478 -0.000971642 0.000897001 -0.010107274 -0.003105690 -0.016239791 -0.000977391 -0.013665566 -0.013982198 -0.001315163 0.000875647 0.005050727 0.001613484 -0.027571958 0.000207967 -0.002180297 -0.000462974 -0.000536012 0.002337600 -0.000138249 -0.001190466 -0.005596033 -0.000455158 0.003471281 -0.003659589 0.000265977 0.000488314 0.007348150 0.000870532 0.003720965 0.000763042 -0.008276904 -0.003743539 -0.004527869 -0.002016098 -0.002291182 -0.000263538 -0.000490757 -0.002333169 -0.001219671 -0.000853947 0.000542789 -0.000123589 0.000066231 -0.005673307 -0.000756865 0.006328056 -0.002290692 -0.000275715 0.001775614 0.171252293 0.033011180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2525.78190835396 -2525.78221083200 -0.000302478042 -2525.78219025861 0.000020573393 -2525.78221459435 -0.000024335738 -2525.78241817090 -0.000203576557 -2525.78241744796 0.000000722943 -2525.78239861280 0.000018835162 -2525.78242630553 -0.000027692732 -2525.78242948682 -0.000003181290 -2525.78242959920 -0.000000112375 -2525.78242960434 -0.000000005148 -2525.78242960458 -0.000000000231 -2525.78242960468 -0.000000000102 -2525.78242960465 0.000000000027 -2525.78242960 14 2.516608740592e+03 -1.187163168158e+04 3.866658590458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386122 IEndB= 386122 NGot= 402653184 MDV= 402405155 LenX= 402405155 LenY= 402283610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V -100.727284 -88.302200 -88.141380 -18.881288 -18.786724 -18.786244 -18.780027 -18.767862 -14.082853 -14.057008 -14.029833 -10.052852 -10.029011 -10.024830 -10.015582 -10.013961 -10.000916 -9.996200 -9.974092 -9.965171 -9.963089 -9.961487 -9.959873 -9.957088 -9.954159 -9.950710 -9.949036 -9.948788 -9.948708 -9.938322 -9.206241 -7.894167 -7.742538 -7.032198 -7.018232 -7.017739 -5.914390 -5.912152 -5.910883 -5.763981 -5.760111 -5.754380 -1.063897 -0.993625 -0.985916 -0.961972 -0.920833 -0.906550 -0.897757 -0.848054 -0.847535 -0.820080 -0.800990 -0.777801 -0.753270 -0.745616 -0.731809 -0.719783 -0.717123 -0.680917 -0.668166 -0.637627 -0.628362 -0.611147 -0.591565 -0.583669 -0.572004 -0.556439 -0.543560 -0.534112 -0.527650 -0.506664 -0.499778 -0.483530 -0.481848 -0.470806 -0.458933 -0.456687 -0.454262 -0.443423 -0.436855 -0.436311 -0.428699 -0.419426 -0.417297 -0.413741 -0.407888 -0.403775 -0.396982 -0.391221 -0.387376 -0.385219 -0.382856 -0.379840 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0.390153 0.391972 0.402224 0.409284 0.410061 0.415731 0.422961 0.427017 0.431512 0.435536 0.450040 0.452763 0.466175 0.467167 0.474914 0.489191 0.491183 0.492435 0.499886 0.517568 0.524471 0.531767 0.544828 0.551357 0.555507 0.566687 0.573811 0.580703 0.587379 0.588675 0.591581 0.594192 0.600733 0.610143 0.616908 0.623606 0.629586 0.636188 0.649164 0.668683 0.669211 0.676433 0.693005 0.702111 0.719363 0.729921 0.735750 0.745279 0.751975 0.762684 0.765135 0.765867 0.769454 0.781414 0.784695 0.795434 0.802189 0.808229 0.814836 0.822656 0.834523 0.841654 0.849820 0.854181 0.873474 0.884290 0.899488 0.905966 0.915252 0.921505 0.928386 0.943431 0.944870 0.971021 0.984828 0.990928 0.999156 1.013376 1.036479 1.058314 1.069482 1.076238 1.081818 1.100920 1.114850 1.122541 1.159253 1.167747 1.221608 1.240075 1.261106 1.273786 1.284575 1.302474 1.334269 1.351984 1.378397 1.404978 1.424383 1.433560 1.458610 1.559584 1.656727 1.674868 1.729118 5.060042 5.062472 5.068645 5.084801 5.128674 5.169558 5.851987 5.884608 5.886978 7.333160 7.393237 8.797688 22.214139 22.276595 22.337680 22.395542 22.413960 22.453249 22.508327 22.514861 22.538872 22.540509 22.570633 22.590996 22.595338 22.622654 22.652626 22.686342 22.695271 22.734998 22.746843 31.449453 31.470603 31.487467 41.399307 41.426501 41.471239 41.523437 41.539274 191.576220 191.640159 217.701271 137.016864 121.097836 121.096020 29.115279 29.118785 29.118723 29.117108 29.117325 22.044023 22.047042 22.046169 15.956150 15.954222 15.954586 15.956898 15.955441 15.956170 15.956931 15.953128 15.952030 15.954864 15.954148 15.956368 15.955361 15.953379 15.952168 15.954109 15.954330 15.954293 15.954180 21.398181 18.405895 18.392472 20.478902 20.497694 20.497898 17.467431 17.474085 17.476898 17.455381 17.460159 17.470341 2.541427 2.476512 2.597402 2.605787 1.894207 2.113834 2.863833 1.976953 1.768711 1.612268 2.323319 1.858918 2.170046 1.813102 1.780105 1.633413 2.053362 2.017658 2.034792 2.133941 1.770035 1.607052 1.804885 1.832672 1.731247 1.664278 1.552111 1.483957 1.631097 1.674528 1.574732 1.540287 1.745784 1.555758 1.419096 1.882464 1.686504 1.603857 1.445786 1.415771 1.348152 1.314739 1.431851 1.558646 2.153863 1.761426 2.209357 1.989274 1.637909 1.600973 1.562504 1.905806 1.409039 1.939909 1.329213 1.786315 1.707041 1.762289 1.516667 1.741362 1.580171 2.407136 2.022080 1.309875 1.792495 1.848074 1.478026 2.032010 2.145014 2.282290 2.025676 2.415356 1.910473 1.719383 2.393507 1.835711 2.626634 2.109642 1.665147 2.134352 1.803151 1.416128 2.054964 2.358627 2.052009 2.702579 2.148612 2.756319 1.991402 2.400367 2.571350 2.074564 2.427619 1.622491 1.603815 1.714848 1.893229 1.551925 2.097456 1.928137 1.593842 1.400263 1.527544 1.792167 1.449990 1.411832 1.568654 1.682543 1.778356 1.168183 1.833037 1.473427 1.515452 1.763974 1.980322 1.175914 1.800043 1.232813 1.671036 1.280535 1.674792 1.353369 1.683964 1.297583 1.422844 1.469141 1.546192 1.849077 1.580280 1.375865 1.545204 1.727150 1.781234 1.431694 1.527503 1.422151 1.777931 1.919026 1.712845 1.733248 1.721401 1.477162 1.858150 1.774171 1.451134 1.889958 1.807293 1.857501 1.604595 2.016836 2.068644 1.893489 1.685228 2.207535 1.577740 2.093368 2.107515 1.972792 2.267290 1.578417 2.714694 2.082862 2.224107 2.078380 2.292465 2.404891 1.664875 2.271480 2.296035 1.795544 2.605930 1.979594 2.435064 2.158679 2.205906 2.527259 2.102322 2.081271 2.786730 2.557600 2.469491 2.597817 2.228126 2.485387 2.426366 3.238630 3.036423 2.767025 2.296241 2.792587 2.688934 2.459443 2.341467 2.373689 2.314949 2.288788 2.556316 2.709319 3.021521 2.800838 2.530266 2.442004 2.386203 2.448729 2.620448 2.635214 2.684974 2.625054 2.659744 2.625283 2.623230 2.667086 2.675654 2.665721 2.617426 2.673856 2.677570 2.663283 2.625558 2.700039 2.551691 2.841263 2.843884 2.543925 2.712418 2.757195 2.790657 2.844320 2.935856 2.840817 2.669279 2.878924 2.974786 2.888424 3.049147 2.953353 2.866438 3.012822 3.033766 2.996244 3.146744 3.065085 2.741593 2.974822 2.760397 2.949123 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74384 1.22401 0.97479 1.01005 1.09142 0.92802 1.78761 1.79750 1.80224 0.22838 0.22756 0.22778 0.73182 0.85837 0.91220 0.66462 0.84728 0.96820 0.74110 1.22727 0.97902 1.00393 1.15296 0.61628 1.79769 1.79582 1.79636 0.20947 0.20827 0.21007 0.70440 0.69527 0.68019 0.51198 0.27395 0.48131 0.74110 1.22727 0.97854 1.00717 1.10162 0.83851 1.79555 1.79312 1.80575 0.21074 0.21097 0.20965 0.66844 0.63953 0.79272 0.50442 0.36794 0.83267 1.13227 0.85942 0.94142 0.90431 1.14549 1.04469 1.26085 0.34370 0.22566 0.46006 1.13288 0.85886 0.98344 1.01232 1.22725 0.82248 1.20356 0.49923 0.28784 0.49697 1.13290 0.85886 0.98536 1.01724 1.21066 1.05977 0.97561 0.47817 0.40783 0.36099 1.13253 0.85915 0.97612 0.86353 1.31555 1.03126 1.02563 0.43814 0.20959 0.37656 1.13256 0.85912 0.97799 0.86980 1.12689 1.25593 0.97396 0.28441 0.38469 0.35490 1.15912 0.83110 0.82313 0.75786 0.97340 1.00698 1.14538 0.12873 0.18086 0.46752 1.15974 0.83046 0.86628 0.85200 1.11381 0.92972 0.88615 0.35587 0.10735 0.34174 1.15976 0.83036 0.88880 0.73880 1.11121 0.91421 0.90053 0.26965 -0.07951 0.28690 1.17444 0.81389 0.75118 0.59086 0.76649 0.95069 0.85898 -0.05668 -0.02649 0.24681 1.17441 0.81409 0.76881 0.30306 0.81317 0.95675 0.79676 -0.11298 -0.23711 0.19254 1.17439 0.81399 0.75440 0.57517 0.91794 0.95209 0.74309 -0.02667 0.13982 0.21555 1.17439 0.81400 0.75867 0.54269 0.93101 0.94121 0.74131 -0.00769 0.07174 0.18972 1.17431 0.81382 0.75231 0.46134 0.90524 0.91821 0.80022 -0.16694 -0.09828 0.24423 1.17435 0.81406 0.75293 0.56241 0.92683 0.93296 0.76488 0.04397 0.12021 0.22645 1.17434 0.81407 0.74776 0.56889 0.91536 0.92002 0.79167 0.12496 0.14174 0.25813 1.17441 0.81377 0.77183 0.33812 0.78660 0.92009 0.83304 0.03362 -0.10086 0.19602 1.17449 0.81370 0.77772 0.38460 0.96657 0.73228 0.81897 -0.00216 -0.06555 0.21862 1.17446 0.81400 0.78558 0.24256 0.88345 0.86112 0.76662 0.12920 0.05777 0.16156 1.17451 0.81387 0.78433 0.30768 0.88707 0.90140 0.72128 0.05100 0.03309 0.17908 1.17434 0.81397 0.75189 0.57350 0.89874 0.97246 0.75984 -0.00454 0.19727 0.22173 1.17436 0.81396 0.75248 0.56900 0.95526 0.91378 0.75077 0.18036 0.00675 0.19212 1.17433 0.81408 0.75097 0.54257 0.94576 0.90453 0.78219 0.13418 0.06509 0.23681 1.17448 0.81396 0.74628 0.67640 0.81084 0.90667 0.82278 -0.03998 -0.01716 0.24855 1.17440 0.81407 0.75693 0.53554 0.89400 0.95709 0.75575 -0.07877 0.15444 0.21680 1.17454 0.81420 0.77692 0.43492 0.80429 0.87606 0.84040 0.17749 -0.02466 0.25020 1.17446 0.81421 0.76365 0.59942 0.93130 0.84547 0.81801 0.14232 0.10742 0.28348 1.17443 0.81429 0.77446 0.39898 0.87661 0.90612 0.80707 0.10490 0.08013 0.21081 0.50525 0.20208 0.50175 0.19153 0.50309 0.17752 0.51348 0.24969 0.48613 0.16313 0.48781 0.19764 0.49964 0.19825 0.50275 0.18973 0.50984 0.22647 0.50963 0.22177 0.50416 0.22088 0.51101 0.22772 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S S O O O O O N N N C 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 -0.025672 0.914667 0.274283 -0.317866 -0.524828 -0.487407 -0.228075 -0.220258 -0.474100 -0.443124 -0.020703 -0.070163 0.530501 -0.259758 -0.157050 0.195536 -0.319061 -0.456925 0.233363 0.180746 0.123681 0.146689 -0.359214 -0.308844 -0.350514 -0.142825 -0.180257 -0.124360 -0.479736 -0.147800 0.292673 0.306721 0.319387 0.236835 0.350734 0.314548 0.302118 0.307524 0.263697 0.268598 0.274967 0.261272 0.00000 -4.14823834e-01 -2.87196749e+00 1.01057633e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0544 -7.2998 2.5686 7.8100 -224.9849 -190.2959 -204.0582 3.6621 -21.7394 2.3549 -18.5385 16.1505 2.3881 3.6621 -21.7394 2.3549 -215.3833 -70.5291 -4.2698 -10.4160 -219.3693 138.9511 94.9923 20.3926 11.2265 -14.5084 -35312.6262 -4194.5482 -829.6375 2002.5319 -1322.4649 1367.3260 455.0597 -192.4113 480.4287 -6385.4411 -6186.4948 -886.8779 204.6082 -165.0184 393.0520 0 -2525.7824296 5.904E-9 5.799E-5 -13.7829514,12.0074724,1.775479,2.7226885,-16.1627337,1.7507977 C01 [X(C19H12Cl1N3O5S2)] -0.4148238 -2.8719675 1.0105763 @ 0.000005923 -0.000010288 0.000004098 0.000223316 0.000053662 0.000042319 0.000086831 0.000088795 -0.000005779 0.000017005 -0.000011933 0.000007552 -0.000005503 0.000023794 0.000000682 -0.000014293 -0.000068090 -0.000046165 -0.000021412 0.000068598 -0.000007446 0.000096067 0.000053725 0.000004909 -0.000132611 0.000033358 0.000006513 -0.000060785 -0.000139193 0.000050696 0.000118525 -0.000143630 -0.000033123 -0.000230326 0.000062611 -0.000057045 0.000107997 -0.000040997 -0.000006351 0.000073852 -0.000031014 0.000005180 0.000062825 -0.000020194 0.000017325 0.000023374 -0.000006054 0.000004011 -0.000040453 0.000006005 -0.000005390 -0.000064116 0.000013187 -0.000002770 -0.000039612 -0.000002748 0.000001881 -0.000028933 -0.000000249 -0.000014951 0.000060698 -0.000072258 0.000008105 -0.000131521 -0.000056370 -0.000011250 0.000084793 -0.000002109 0.000012264 -0.000015768 -0.000011177 0.000000199 0.000005312 0.000025982 0.000001002 -0.000021765 0.000009532 -0.000001108 0.000015482 0.000005177 0.000002973 -0.000218612 0.000174474 0.000041849 0.000005184 -0.000125362 -0.000023629 0.000024542 0.000118921 0.000009218 -0.000001483 0.000002929 0.000000326 -0.000010076 -0.000000582 -0.000003116 0.000005886 0.000010637 -0.000001280 0.000005193 -0.000000061 0.000004669 0.000021811 -0.000019628 -0.000007572 0.000027321 0.000009982 -0.000009695 -0.000022616 0.000003658 -0.000007524 0.000000924 0.000009860 -0.000000560 0.000007246 -0.000011664 0.000001034 -0.000007498 -0.000002570 0.000002386 0.000004465 0.000015581 0.000012150 -0.000017190 -0.000014295 0.000003413 449.8033999999997 AuxInfo=1/0/N:27,17,18,14,15,25,30,29,24,23,26,13,12,16,22,19,20,21,28,1,11,9,10,8,7,5,6,4,3,2/E:(2,3)(4,5)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:42ClSSOO1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;;s2;s9;s12;s12;;s13s14;s13s15;s4s16;s4;s7s9s20;s8s16;s20s22;s16;s19;s1s24;s25s26;s3s10s11;s3;s11s29;s14;s15;s17;s18;s9;s10;s23;s24;s25;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000214142 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H12ClN3O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 449.8033999999997 0 1 AuxInfo=1/0/N:27,17,18,14,15,25,30,29,24,23,26,13,12,16,22,19,20,21,28,1,11,9,10,8,7,5,6,4,3,2/E:(2,3)(4,5)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:42ClSSOO1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;;s2;s9;s12;s12;;s13s14;s13s15;s4s16;s4;s7s9s20;s8s16;s20s22;s16;s19;s1s24;s25s26;s3s10s11;s3;s11s29;s14;s15;s17;s18;s9;s10;s23;s24;s25;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12029.inp" -scrdir="/scratch/" chk=000214142-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 000214142 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 35 32 32 16 16 16 16 16 14 14 14 12 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000262 0.000066 0.095947 0.026702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.126289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2962.5819485783 348 804 348 118 118 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.8033999999997 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12.680418 6.768781 0.000000 14.164485 3.438412 2.695816 9.013915 4.891922 3.343723 8.716829 12.943357 6.972375 2.398183 0.000000 12.627585 1.874885 5.639173 6.755153 2.845976 2.870082 5.306190 10.143744 4.193617 3.022199 3.914934 0.000000 9.978313 4.652547 8.007830 4.018223 5.385958 5.420890 3.005949 7.418320 1.417198 5.438703 5.811502 2.777940 0.000000 12.390260 2.816986 6.806649 6.392632 3.060485 3.981832 4.272978 9.347535 3.762909 4.023515 5.256616 1.402954 2.445196 0.000000 11.707820 2.828815 5.728547 6.050248 4.133717 3.314238 5.408677 9.793600 3.722911 3.466090 3.460938 1.405889 2.459189 2.477525 0.000000 4.108132 11.036805 13.918613 2.467410 11.720942 11.628383 5.137730 2.426867 4.978984 11.582287 11.444869 9.164595 6.395005 8.672894 8.514180 0.000000 11.095620 4.134731 7.921013 5.086286 4.463981 5.151598 2.915646 7.939543 2.493160 5.153027 6.082186 2.417636 1.422620 1.409664 2.858993 7.301793 0.000000 10.331516 4.130453 7.008793 4.647076 5.245468 4.646664 4.406221 8.458468 2.422186 4.718664 4.612286 2.401425 1.424658 2.832690 1.405458 7.112637 2.469311 0.000000 4.597086 9.982321 12.692918 1.413308 10.801338 10.495556 4.818894 3.698430 4.041591 10.467880 10.166019 8.128884 5.416553 7.804250 7.348008 1.418789 6.498756 5.943575 0.000000 6.829385 8.436957 11.651416 1.404821 8.986231 9.164650 2.410044 3.648713 2.427627 9.120033 9.326762 6.568041 3.804405 5.926327 6.146562 2.819727 4.531236 4.811644 2.422488 0.000000 8.282017 7.050386 10.459178 2.437785 7.511862 7.866745 1.265525 4.943464 1.390663 7.826241 8.259656 5.202437 2.525323 4.453833 4.972481 4.322217 3.048337 3.757984 3.752480 1.506686 0.000000 5.314861 10.911976 14.084404 2.916867 11.397189 11.631185 4.370391 1.271109 4.907557 11.568320 11.732928 9.046844 6.288558 8.342319 8.615841 1.494113 6.934241 7.259313 2.532949 2.484577 3.890474 0.000000 6.578269 9.581759 12.905721 2.439545 9.988542 10.367225 2.901423 2.411995 3.714003 10.304596 10.641172 7.734098 5.024296 6.946000 7.430406 2.490884 5.536593 6.129735 2.829351 1.370127 2.532184 1.469780 0.000000 2.787636 12.363864 15.102477 3.745886 13.099070 12.901660 6.546316 2.904116 6.335653 12.855741 12.584882 10.497905 7.744511 10.060326 9.773589 1.418681 8.700057 8.368156 2.439403 4.237700 5.738213 2.530901 3.810894 0.000000 4.099064 10.380292 12.730536 2.403559 11.367830 10.750449 6.005769 4.899327 4.786265 10.740955 10.126332 8.587254 6.035743 8.479584 7.617276 2.475664 7.276761 6.253017 1.410328 3.688976 4.837376 3.839929 4.237670 2.847225 0.000000 1.816270 12.675856 15.125898 4.193622 13.557896 13.099471 7.443122 4.300793 6.816032 13.068468 12.543902 10.843769 8.173310 10.578438 9.965053 2.431208 9.279668 8.576550 2.780955 5.044045 6.478630 3.805782 4.920052 1.399370 2.437740 0.000000 2.786164 11.772365 14.009580 3.692954 12.773362 12.108546 7.233150 5.139863 6.174027 12.095298 11.394145 9.988208 7.439891 9.882716 8.995080 2.842205 8.666977 7.642635 2.424422 4.846065 6.122236 4.336245 5.111605 2.462971 1.406181 1.417860 0.000000 15.018669 2.906729 1.885749 9.632634 4.071192 3.160852 8.856108 13.377504 7.394811 1.372584 1.336836 3.850300 6.124936 5.064966 3.870147 12.069498 6.096421 5.137747 10.861700 9.771444 8.578649 12.211937 11.027855 13.275928 10.961985 13.348712 12.271479 0.000000 16.202019 5.167755 1.784062 11.296070 6.362539 4.765972 11.066525 15.268797 9.331439 3.879355 2.366543 6.123165 8.176930 7.443591 5.805168 13.700485 8.386050 6.967796 12.390590 11.668116 10.622166 14.050778 12.987427 14.788225 12.235792 14.651621 13.439112 2.526776 0.000000 14.857224 4.652247 2.628922 10.008800 6.070875 4.234904 9.998455 14.038940 8.136722 3.580621 1.387171 5.251046 7.049236 6.615846 4.696789 12.404686 7.416377 5.765527 11.076094 10.446302 9.464311 12.805873 11.784909 13.472123 10.889470 13.311537 12.088225 2.265404 1.391252 0.000000 13.281548 2.919100 7.007279 7.272284 2.547162 4.206748 4.730996 9.916903 4.671302 4.228655 5.837592 2.172355 3.447255 1.094560 3.458469 9.458405 2.186058 3.926875 8.684571 6.660272 5.156559 8.993920 7.554759 10.864569 9.442891 11.465520 10.838869 5.416748 7.866753 7.193497 0.000000 12.137947 2.950247 5.034356 6.731327 4.484626 3.048720 6.451818 10.638617 4.609326 3.241684 2.564186 2.182179 3.461301 3.462734 1.095200 9.194121 3.953570 2.188485 7.947631 6.995341 5.925142 9.428521 8.318010 10.387014 8.042164 10.448362 9.376356 3.250487 4.874351 3.690787 4.350033 0.000000 11.032188 4.997334 8.865573 5.089817 5.045807 6.072950 2.196566 7.387010 2.742464 6.042082 7.133835 3.416342 2.180548 2.180594 3.949874 7.075507 1.090982 3.454975 6.467612 4.255793 2.759704 6.496121 5.042578 8.493382 7.421023 9.223111 8.769943 7.072987 9.417704 8.480862 2.534484 5.044483 0.000000 9.636714 4.993043 7.383672 4.289948 6.234688 5.309374 4.912308 8.345363 2.634780 5.377353 4.809427 3.399676 2.190337 3.929228 2.164407 6.730626 3.461970 1.096602 5.448261 4.772927 4.022761 7.099059 6.139308 7.886228 5.537845 7.934566 6.889900 5.567147 7.086901 5.787536 5.023397 2.516184 4.359389 0.000000 7.925434 6.557951 9.448072 2.099979 7.440043 7.118376 3.225964 6.040402 1.025450 7.123951 6.991925 4.712303 2.089109 4.534118 3.950295 4.565412 3.387146 2.547340 3.426194 2.475815 2.049191 4.801297 3.845805 5.831993 3.947360 6.133632 5.352323 7.581560 9.309822 8.045079 5.517582 4.657250 3.753583 2.308478 0.000000 15.630867 2.498496 2.934051 9.938138 2.805802 3.542164 8.437196 13.288247 7.490167 1.035012 3.288186 3.697143 6.152321 4.468734 4.368258 12.320718 5.677253 5.586474 11.260687 9.790584 8.448867 12.218890 10.915497 13.618279 11.602094 13.891286 12.963137 2.052263 4.318837 4.311698 4.432550 4.246354 6.456448 6.312577 7.927367 0.000000 7.517698 9.593001 13.098737 3.409631 9.821430 10.469642 2.588894 2.707428 4.087181 10.394899 10.964962 7.800054 5.234847 6.847958 7.692391 3.498435 5.465341 6.487265 3.921074 2.119406 2.731278 2.223390 1.092702 4.730398 5.328146 5.924364 6.191970 11.230801 13.321669 12.174856 7.313058 8.656216 4.780977 6.668448 4.459624 10.922897 0.000000 2.961764 13.192775 16.041926 4.623670 13.842763 13.779731 7.030710 2.572186 7.128553 13.722956 13.558352 11.319431 8.545714 10.786462 10.673512 2.161712 9.399558 9.270739 3.422890 4.871796 6.373698 2.714603 4.159687 1.094330 3.941287 2.192725 3.466842 14.202928 15.785490 14.481140 11.530246 11.336273 9.088063 8.854696 6.723513 14.450521 4.910156 0.000000 4.967504 9.718646 11.864614 2.613750 10.813572 10.003831 6.128794 5.848027 4.521272 10.012412 9.231328 7.987637 5.613197 8.043106 6.909101 3.460441 6.949066 5.600492 2.175752 4.014927 4.886841 4.708189 4.843017 3.940546 1.093422 3.438435 2.181350 10.134123 11.284457 9.927638 9.060113 7.225694 7.250717 4.768778 3.562336 10.912963 5.902627 5.034477 0.000000 2.906740 12.238416 14.216010 4.576277 13.335131 12.480452 8.170254 6.210869 6.909567 12.479036 11.581541 10.511639 8.091043 10.532568 9.422910 3.935438 9.384990 8.124232 3.422713 5.818995 7.012131 5.429524 6.176451 3.446582 2.175261 2.182748 1.093364 12.540278 13.517207 12.162456 11.528660 9.689398 9.580717 7.271322 6.011089 13.381825 7.262305 4.365904 2.524231 0.000000 16.945510 6.215154 2.518581 12.216833 7.371198 5.712302 12.120211 16.232964 10.334550 4.934695 3.406989 7.199745 9.212053 8.527722 6.840478 14.597555 9.460691 7.969479 13.265686 12.648027 11.642170 15.004913 13.977489 15.644350 13.035058 15.442963 14.194973 3.598745 1.087928 2.233991 8.946597 5.873858 10.497597 8.017560 10.263500 5.297002 14.342847 16.658441 12.054028 14.209204 0.000000 14.393264 5.391413 3.687499 9.842950 6.903473 4.837407 10.207972 13.959991 8.187247 4.509151 2.139376 5.744199 7.222588 7.120494 4.956021 12.186507 7.774374 5.854306 10.817899 10.416124 9.554664 12.706056 11.775899 13.178940 10.502198 12.914117 11.637395 3.268346 2.198251 1.090511 7.807804 3.882076 8.857302 5.679029 7.964012 5.317956 12.253886 14.217242 9.493631 11.625849 2.678324 0.000000 C19H12ClN3O5S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.8033999999997 AuxInfo=1/0/N:27,17,18,14,15,25,30,29,24,23,26,13,12,16,22,19,20,21,28,1,11,9,10,8,7,5,6,4,3,2/E:(2,3)(4,5)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:42ClSSOO1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;;s2;s9;s12;s12;;s13s14;s13s15;s4s16;s4;s7s9s20;s8s16;s20s22;s16;s19;s1s24;s25s26;s3s10s11;s3;s11s29;s14;s15;s17;s18;s9;s10;s23;s24;s25;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2742175 0.0358810 0.0323451 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= 23436 NPrTT= 119004 LenC2= 15552 LenP2D= 46479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.75D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 306 306 306 307 307 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2524.86896532602 -2523.38025796704 1.488707358982 -2523.40147730125 -0.021219334206 -2519.03281817327 4.368659127977 -2525.38359887424 -6.350780700976 -2525.21392810207 0.169670772177 -2525.62653893865 -0.412610836588 -2525.74207581369 -0.115536875033 -2525.75984528403 -0.017769470347 -2525.77999046757 -0.020145183532 -2525.78193964663 -0.001949179068 -2525.78219548949 -0.000255842853 -2525.78224661843 -0.000051128945 -2525.78226168245 -0.000015064019 -2525.78244063095 -0.000178948494 -2525.78243963618 0.000000994765 -2525.78243443392 0.000005202262 -2525.78245070735 -0.000016273431 -2525.78245351634 -0.000002808993 -2525.78245380775 -0.000000291409 -2525.78245383849 -0.000000030735 -2525.78245384069 -0.000000002204 -2525.78245384101 -0.000000000319 -2525.78245384103 -0.000000000017 -2525.78245384115 -0.000000000119 -2525.78245384 25 2.516608464344e+03 -1.187163100110e+04 3.866658134333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386686 IEndB= 386686 NGot= 402653184 MDV= 402404591 LenX= 402404591 LenY= 402283046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652412 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 540000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.71D-14 1.00D-09 XBig12= 1.61D+03 2.37D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.71D-14 1.00D-09 XBig12= 8.28D+02 4.76D+00. 126 vectors produced by pass 2 Test12= 2.71D-14 1.00D-09 XBig12= 4.71D+00 2.68D-01. 126 vectors produced by pass 3 Test12= 2.71D-14 1.00D-09 XBig12= 6.09D-03 9.61D-03. 123 vectors produced by pass 4 Test12= 2.71D-14 1.00D-09 XBig12= 2.31D-06 1.29D-04. 37 vectors produced by pass 5 Test12= 2.71D-14 1.00D-09 XBig12= 3.16D-10 1.61D-06. 3 vectors produced by pass 6 Test12= 2.71D-14 1.00D-09 XBig12= 4.76D-14 3.91D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 667 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 360.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 565.466 -41.426 374.459 3.307 19.498 141.147 949.336 -145.926 997.859 -4.109 70.895 315.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7429.500S 2017-11-25T17:39:19.000+01:00 -100.72729 -88.30220 -88.14139 -18.88129 -18.78673 -18.78625 -18.78003 -18.76786 -14.08285 -14.05701 -14.02984 -10.05286 -10.02902 -10.02484 -10.01559 -10.01396 -10.00093 -9.99619 -9.97408 -9.96518 -9.96310 -9.96150 -9.95987 -9.95708 -9.95417 -9.95072 -9.94903 -9.94879 -9.94870 -9.93832 -9.20625 -7.89417 -7.74254 -7.03221 -7.01824 -7.01775 -5.91439 -5.91215 -5.91088 -5.76399 -5.76011 -5.75439 -1.06390 -0.99363 -0.98592 -0.96197 -0.92084 -0.90655 -0.89776 -0.84806 -0.84754 -0.82008 -0.80099 -0.77780 -0.75327 -0.74562 -0.73181 -0.71978 -0.71713 -0.68092 -0.66817 -0.63763 -0.62836 -0.61115 -0.59157 -0.58367 -0.57200 -0.55644 -0.54356 -0.53411 -0.52765 -0.50667 -0.49978 -0.48353 -0.48185 -0.47081 -0.45894 -0.45669 -0.45427 -0.44342 -0.43686 -0.43631 -0.42870 -0.41943 -0.41730 -0.41374 -0.40789 -0.40378 -0.39698 -0.39122 -0.38738 -0.38522 -0.38286 -0.37984 -0.37163 -0.37088 -0.36400 -0.34826 -0.34684 -0.34518 -0.32234 -0.31235 -0.29319 -0.29212 -0.28669 -0.27581 -0.27158 -0.27003 -0.26648 -0.26542 -0.26034 -0.25605 -0.25187 -0.24978 -0.24283 -0.23647 -0.22470 -0.21451 -0.14622 -0.14017 -0.10416 -0.08485 -0.07763 -0.07448 -0.06221 -0.04822 -0.04075 -0.03800 -0.02526 -0.01171 -0.00088 0.00508 0.00722 0.01763 0.02617 0.04652 0.06685 0.07213 0.07352 0.08142 0.08413 0.09916 0.11411 0.11551 0.11679 0.12252 0.12525 0.13124 0.13953 0.14218 0.15257 0.15472 0.16461 0.17377 0.17689 0.18955 0.19161 0.20155 0.20908 0.21399 0.22088 0.23159 0.23203 0.23887 0.24524 0.24952 0.25131 0.25776 0.26121 0.26714 0.26772 0.27234 0.28220 0.28415 0.28580 0.28849 0.29410 0.29978 0.30368 0.30577 0.31022 0.31217 0.31717 0.32046 0.32663 0.32940 0.33390 0.33441 0.34122 0.34425 0.34821 0.35028 0.35825 0.35992 0.36197 0.36735 0.37077 0.37328 0.37768 0.38272 0.38793 0.39017 0.39195 0.40223 0.40926 0.41008 0.41572 0.42296 0.42702 0.43153 0.43552 0.45003 0.45274 0.46620 0.46716 0.47489 0.48918 0.49119 0.49242 0.49987 0.51756 0.52446 0.53178 0.54483 0.55135 0.55548 0.56670 0.57380 0.58070 0.58738 0.58865 0.59158 0.59419 0.60074 0.61015 0.61687 0.62359 0.62960 0.63616 0.64917 0.66866 0.66920 0.67644 0.69302 0.70211 0.71940 0.72990 0.73575 0.74528 0.75198 0.76269 0.76514 0.76588 0.76946 0.78141 0.78469 0.79543 0.80220 0.80823 0.81483 0.82266 0.83452 0.84164 0.84981 0.85418 0.87346 0.88427 0.89947 0.90596 0.91525 0.92149 0.92838 0.94341 0.94486 0.97101 0.98480 0.99091 0.99914 1.01334 1.03652 1.05830 1.06953 1.07621 1.08176 1.10094 1.11481 1.12246 1.15924 1.16771 1.22162 1.24008 1.26110 1.27378 1.28456 1.30248 1.33428 1.35200 1.37840 1.40497 1.42437 1.43355 1.45863 1.55958 1.65671 1.67486 1.72909 5.06004 5.06248 5.06865 5.08480 5.12870 5.16955 5.85197 5.88463 5.88698 7.33316 7.39325 8.79768 22.21413 22.27660 22.33769 22.39553 22.41395 22.45324 22.50832 22.51486 22.53886 22.54051 22.57062 22.59100 22.59534 22.62264 22.65261 22.68635 22.69526 22.73499 22.74685 31.44945 31.47060 31.48746 41.39930 41.42650 41.47124 41.52344 41.53928 191.57622 191.64016 217.70126 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S S O O O O O N N N C 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 -0.025689 0.914527 0.274361 -0.317772 -0.524833 -0.487392 -0.228075 -0.220235 -0.474051 -0.443126 -0.020681 -0.069806 0.530646 -0.260108 -0.157021 0.195543 -0.319151 -0.456900 0.233282 0.180611 0.123653 0.146704 -0.359309 -0.308826 -0.350435 -0.142807 -0.180261 -0.124557 -0.479664 -0.147731 0.292740 0.306745 0.319353 0.236833 0.350750 0.314541 0.302139 0.307522 0.263675 0.268596 0.274956 0.261256 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl S S O O O O O N N N C C C C C C C C C C C C C C C C C C C -0.025689 0.914527 0.274361 -0.317772 -0.524833 -0.487392 -0.228075 -0.220235 -0.123301 -0.128585 -0.020681 -0.069806 0.530646 0.032632 0.149723 0.195543 0.000202 -0.220067 0.233282 0.180611 0.123653 0.146704 -0.057170 -0.001305 -0.086760 -0.142807 0.088335 -0.124557 -0.204709 0.113525 0.00000 -1.68342156e-01 3.05221743e+00 -3.12092184e-01 5.65465555e+02 -4.14260451e+01 3.74459229e+02 3.30704493e+00 1.94982080e+01 1.41147331e+02 -2.9890 0.0012 0.0021 0.0023 2.7875 4.8889 11.2795 17.6707 24.9249 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8049 17.6004 24.9222 34.8546 39.4785 44.2918 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