Gaussian 09 GINC-KIMIK2030 CBGUSER 000246700 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,5,6,17,18,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34OOC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s1s9;s2s10;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24032.inp" -scrdir="/scratch/" chk=000246700.chk nprocshared=4 mem=7GB #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 000246700 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 17 33 18 34 4 7 9 8 10 6 7 19 20 8 21 22 11 12 13 17 14 18 15 23 16 24 15 25 16 26 27 28 29 30 31 32 1.4368 0.98 1.4368 0.98 1.4791 1.4203 1.4045 1.4203 1.4045 1.5406 1.5049 1.1066 1.1104 1.5049 1.1066 1.1104 1.3954 1.3954 1.4064 1.509 1.4064 1.509 1.4002 1.0882 1.4002 1.0882 1.3921 1.0925 1.3921 1.0925 1.089 1.089 1.1073 1.1094 1.1073 1.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 4 4 7 3 3 8 6 6 6 7 7 19 5 5 5 8 8 21 3 3 5 4 4 6 3 3 13 4 4 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 9 9 29 2 2 2 10 10 31 1 2 3 3 3 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 33 34 7 9 9 8 10 10 7 19 20 19 20 20 8 21 22 21 22 22 5 11 11 6 12 12 13 17 17 14 18 18 15 23 23 16 24 24 15 25 25 16 26 26 13 27 27 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 110.2225 110.2224 117.0452 124.5129 118.3588 117.0451 124.513 118.3588 109.3184 110.0096 110.1687 111.3458 110.0016 105.9569 109.3184 110.0096 110.1686 111.3458 110.0016 105.9569 118.3283 120.6078 120.9517 118.3283 120.6078 120.9517 119.8145 122.8672 117.1927 119.8146 122.8672 117.1927 119.8412 120.3447 119.8076 119.8412 120.3447 119.8076 120.7057 118.8087 120.4765 120.7058 118.8087 120.4765 119.7781 119.9687 120.2271 119.778 119.9688 120.2271 110.9043 108.2713 102.0566 112.6511 112.395 109.9911 110.9041 108.2717 102.0565 112.651 112.395 109.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 34 34 34 7 7 9 9 4 4 9 9 4 4 7 7 3 3 10 10 3 3 8 8 7 7 7 19 19 19 20 20 20 6 6 19 19 20 20 5 5 21 21 22 22 3 3 5 5 4 4 6 6 3 3 17 17 3 3 3 13 13 13 4 4 18 18 4 4 4 14 14 14 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 18 18 18 4 4 4 4 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 9 29 30 10 31 32 8 10 8 10 5 11 5 11 13 17 13 17 6 12 6 12 14 18 14 18 8 21 22 8 21 22 8 21 22 3 11 3 11 3 11 4 12 4 12 4 12 15 23 15 23 16 24 16 24 15 25 15 25 1 29 30 1 29 30 16 26 16 26 2 31 32 2 31 32 13 27 13 27 14 28 14 28 11 27 11 27 12 28 12 28 56.0322 -68.0408 175.9404 56.0363 -68.0366 175.9445 -36.3794 140.2418 140.2421 -43.1367 11.0267 -172.789 -165.81 10.3743 173.415 -10.7754 -10.0045 165.8051 11.0263 -172.7894 -165.8101 10.3742 173.4154 -10.7749 -10.0043 165.8054 -57.5187 179.9234 63.4715 179.9234 57.3655 -59.0863 63.4715 -59.0864 -175.5382 35.4449 -140.7257 157.2006 -18.9701 -85.6468 98.1825 35.4452 -140.7254 157.2009 -18.9697 -85.6465 98.1829 -3.7344 177.2002 172.349 -6.7164 -3.7344 177.2002 172.349 -6.7164 3.1512 -177.9345 -172.8922 6.0222 -137.8817 -16.3448 108.5887 38.031 159.5678 -75.4987 3.1511 -177.9346 -172.8924 6.0219 -137.8832 -16.3461 108.5874 38.0296 159.5667 -75.4999 -3.3462 178.5097 175.7242 -2.4199 -3.3461 178.5097 175.7244 -2.4198 3.6633 -178.1974 -175.2329 2.9064 3.6633 -178.1974 -175.2328 2.9065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9192 LenP2D= 30775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.57D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00512 0.00647 0.00738 0.01042 0.01159 0.01205 0.01425 0.01507 0.01563 0.01574 0.01815 0.01904 0.01985 0.02044 0.02097 0.02101 0.02118 0.02123 0.02138 0.02150 0.02153 0.02210 0.03859 0.04262 0.05587 0.05599 0.06016 0.06292 0.06762 0.07064 0.07595 0.08236 0.08723 0.08794 0.11222 0.11659 0.11843 0.14031 0.14076 0.15753 0.15959 0.15978 0.15983 0.15994 0.15998 0.16000 0.16658 0.19419 0.21727 0.21958 0.22065 0.22085 0.22215 0.23396 0.23509 0.24525 0.24737 0.24738 0.24876 0.26264 0.29908 0.30318 0.30566 0.31455 0.32491 0.32562 0.32647 0.32659 0.32793 0.32891 0.32959 0.33027 0.33091 0.34511 0.34522 0.34934 0.34964 0.35025 0.35064 0.37282 0.38166 0.38813 0.40025 0.40341 0.41447 0.43173 0.43735 0.45256 0.45526 0.45617 0.46093 0.46511 0.47388 0.51007 0.51378 0.58929 RFO step: Lambda=-4.11455617D-07. 1 2 3 0.00136134 0.00000201 0.00000000 0.00000192 0.00000011 0.00000011 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 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 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 2.78766 1.87340 2.78766 1.87340 2.82739 2.71377 2.70638 2.71377 2.70638 2.92870 2.87557 2.08781 2.09665 2.87557 2.08781 2.09665 2.66286 2.66286 2.68449 2.89010 2.68449 2.89010 2.67213 2.07208 2.67213 2.07208 2.65993 2.06936 2.65993 2.06936 2.07021 2.07021 2.09341 2.08513 2.09341 2.08513 1.89554 1.89554 2.04246 2.17270 2.06657 2.04246 2.17270 2.06657 1.89246 1.93750 1.89960 1.92029 1.94162 1.87269 1.89246 1.93750 1.89960 1.92029 1.94162 1.87269 2.06128 2.10249 2.11685 2.06128 2.10249 2.11685 2.08607 2.15263 2.03850 2.08607 2.15263 2.03850 2.10330 2.08194 2.09781 2.10330 2.08194 2.09781 2.11483 2.06328 2.10466 2.11483 2.06328 2.10466 2.08296 2.10044 2.09865 2.08296 2.10044 2.09865 1.95064 1.92885 1.79518 1.93096 1.96091 1.89261 1.95064 1.92885 1.79518 1.93096 1.96091 1.89261 0.94429 -1.21434 3.05158 0.94430 -1.21432 3.05159 -0.60455 2.47782 2.47782 -0.72299 0.15636 -3.06123 -2.92975 0.13586 3.06644 -0.19642 -0.13513 2.88519 0.15635 -3.06123 -2.92975 0.13585 3.06644 -0.19642 -0.13513 2.88520 -1.05628 3.11554 1.05820 3.11554 1.00417 -1.05317 1.05820 -1.05317 -3.11051 0.66791 -2.39704 2.78989 -0.27506 -1.42044 1.79780 0.66791 -2.39703 2.78989 -0.27506 -1.42044 1.79780 -0.03456 3.12522 3.02859 -0.09482 -0.03456 3.12522 3.02859 -0.09482 0.03489 -3.13731 -2.99323 0.11775 -2.35570 -0.19827 1.91971 0.66769 2.82512 -1.34009 0.03489 -3.13731 -2.99323 0.11775 -2.35571 -0.19828 1.91970 0.66768 2.82511 -1.34010 -0.06842 3.12418 3.05483 -0.03576 -0.06842 3.12418 3.05483 -0.03576 0.06828 -3.12426 -3.04198 0.04866 0.06828 -3.12426 -3.04198 0.04866 0.00019 -0.00002 0.00019 -0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00003 0.00003 0.00004 -0.00009 0.00004 -0.00009 0.00006 0.00000 0.00006 0.00000 0.00003 0.00000 0.00003 0.00000 0.00002 0.00002 -0.00005 0.00004 -0.00005 0.00004 -0.00003 -0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00004 0.00000 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 -0.00009 0.00042 -0.00009 -0.00009 -0.00004 -0.00009 -0.00004 -0.00009 0.00032 0.00011 -0.00010 -0.00001 0.00011 -0.00010 -0.00001 0.00003 0.00003 -0.00005 -0.00030 -0.00005 -0.00030 0.00000 -0.00006 0.00000 -0.00006 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00009 -0.00004 -0.00009 -0.00004 -0.00012 -0.00012 -0.00005 0.00006 -0.00002 -0.00005 0.00006 -0.00002 -0.00025 0.00020 -0.00018 0.00024 -0.00007 0.00006 -0.00025 0.00020 -0.00018 0.00024 -0.00007 0.00006 0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00005 -0.00007 0.00002 0.00005 -0.00007 0.00002 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00004 0.00011 -0.00007 -0.00004 0.00011 -0.00007 0.00004 0.00003 -0.00006 0.00004 0.00003 -0.00006 -0.00016 -0.00003 -0.00052 0.00048 -0.00005 0.00022 -0.00016 -0.00003 -0.00052 0.00048 -0.00005 0.00022 -0.00104 -0.00152 -0.00149 -0.00104 -0.00152 -0.00149 -0.00016 -0.00025 -0.00025 -0.00034 -0.00003 0.00004 0.00005 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-0.00013 0.00060 0.00025 0.00038 -0.00026 -0.00091 -0.00013 0.00060 0.00025 0.00038 -0.00406 -0.00399 -0.00397 -0.00407 -0.00400 -0.00398 -0.00020 -0.00014 -0.00014 -0.00008 -0.00004 -0.00024 -0.00009 -0.00029 0.00021 0.00030 0.00026 0.00036 -0.00004 -0.00024 -0.00009 -0.00029 0.00021 0.00030 0.00026 0.00035 -0.00046 -0.00052 -0.00059 -0.00052 -0.00058 -0.00065 -0.00059 -0.00065 -0.00072 0.00035 0.00055 0.00036 0.00056 0.00064 0.00084 0.00035 0.00055 0.00036 0.00056 0.00064 0.00084 0.00021 0.00004 0.00001 -0.00017 0.00021 0.00004 0.00001 -0.00017 -0.00016 -0.00019 -0.00024 -0.00026 0.00273 0.00181 0.00291 0.00282 0.00190 0.00299 -0.00016 -0.00019 -0.00024 -0.00026 0.00274 0.00182 0.00291 0.00282 0.00190 0.00300 -0.00010 0.00012 0.00008 0.00031 -0.00010 0.00012 0.00008 0.00031 0.00008 -0.00015 0.00010 -0.00013 0.00008 -0.00015 0.00010 -0.00013 2.78869 1.87334 2.78869 1.87334 2.82734 2.71379 2.70633 2.71379 2.70633 2.92914 2.87553 2.08769 2.09674 2.87553 2.08769 2.09674 2.66293 2.66293 2.68454 2.88956 2.68454 2.88956 2.67222 2.07204 2.67222 2.07204 2.65996 2.06934 2.65996 2.06934 2.07024 2.07024 2.09313 2.08524 2.09313 2.08524 1.89517 1.89517 2.04241 2.17265 2.06666 2.04241 2.17265 2.06666 1.89221 1.93757 1.89945 1.92043 1.94171 1.87279 1.89221 1.93757 1.89945 1.92043 1.94171 1.87279 2.06128 2.10248 2.11684 2.06128 2.10248 2.11684 2.08607 2.15252 2.03861 2.08607 2.15252 2.03861 2.10320 2.08206 2.09779 2.10320 2.08206 2.09779 2.11476 2.06350 2.10452 2.11476 2.06350 2.10452 2.08307 2.10040 2.09857 2.08307 2.10040 2.09857 1.95038 1.92794 1.79505 1.93156 1.96116 1.89299 1.95038 1.92794 1.79505 1.93156 1.96116 1.89299 0.94023 -1.21833 3.04761 0.94023 -1.21832 3.04761 -0.60475 2.47768 2.47768 -0.72307 0.15631 -3.06147 -2.92984 0.13557 3.06665 -0.19612 -0.13487 2.88555 0.15631 -3.06147 -2.92984 0.13557 3.06665 -0.19612 -0.13487 2.88555 -1.05674 3.11502 1.05761 3.11502 1.00359 -1.05382 1.05761 -1.05382 -3.11123 0.66826 -2.39649 2.79024 -0.27450 -1.41980 1.79864 0.66826 -2.39649 2.79025 -0.27450 -1.41980 1.79864 -0.03434 3.12525 3.02860 -0.09499 -0.03434 3.12525 3.02860 -0.09499 0.03473 -3.13750 -2.99347 0.11749 -2.35297 -0.19645 1.92262 0.67051 2.82702 -1.33710 0.03473 -3.13750 -2.99347 0.11749 -2.35297 -0.19646 1.92261 0.67050 2.82702 -1.33710 -0.06852 3.12430 3.05490 -0.03546 -0.06852 3.12430 3.05490 -0.03546 0.06837 -3.12441 -3.04188 0.04854 0.06837 -3.12441 -3.04188 0.04854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000030 0.007617 0.001361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.393212e-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 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 17 33 18 34 4 7 9 8 10 6 7 19 20 8 21 22 11 12 13 17 14 18 15 23 16 24 15 25 16 26 27 28 29 30 31 32 1.4752 0.9914 1.4752 0.9914 1.4962 1.4361 1.4322 1.4361 1.4322 1.5498 1.5217 1.1048 1.1095 1.5217 1.1048 1.1095 1.4091 1.4091 1.4206 1.5294 1.4206 1.5294 1.414 1.0965 1.414 1.0965 1.4076 1.0951 1.4076 1.0951 1.0955 1.0955 1.1078 1.1034 1.1078 1.1034 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-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 17 18 4 4 7 3 3 8 6 6 6 7 7 19 5 5 5 8 8 21 3 3 5 4 4 6 3 3 13 4 4 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 9 9 29 2 2 2 10 10 31 1 2 3 3 3 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 33 34 7 9 9 8 10 10 7 19 20 19 20 20 8 21 22 21 22 22 5 11 11 6 12 12 13 17 17 14 18 18 15 23 23 16 24 24 15 25 25 16 26 26 13 27 27 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 108.6066 108.6066 117.0243 124.4863 118.4055 117.0243 124.4863 118.4055 108.4299 111.0107 108.8393 110.0244 111.2464 107.297 108.4299 111.0107 108.8392 110.0244 111.2464 107.297 118.1024 120.4639 121.2865 118.1024 120.4639 121.2865 119.5229 123.3365 116.7974 119.5229 123.3365 116.7974 120.51 119.2863 120.1955 120.51 119.2863 120.1955 121.1709 118.2175 120.5881 121.1709 118.2175 120.5881 119.3451 120.3461 120.2439 119.3451 120.3461 120.2439 111.7634 110.5147 102.8562 110.6359 112.3521 108.4386 111.7635 110.5147 102.8562 110.6358 112.3521 108.4386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 33 33 33 34 34 34 7 7 9 9 4 4 9 9 4 4 7 7 3 3 10 10 3 3 8 8 7 7 7 19 19 19 20 20 20 6 6 19 19 20 20 5 5 21 21 22 22 3 3 5 5 4 4 6 6 3 3 17 17 3 3 3 13 13 13 4 4 18 18 4 4 4 14 14 14 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 17 17 17 18 18 18 4 4 4 4 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 9 29 30 10 31 32 8 10 8 10 5 11 5 11 13 17 13 17 6 12 6 12 14 18 14 18 8 21 22 8 21 22 8 21 22 3 11 3 11 3 11 4 12 4 12 4 12 15 23 15 23 16 24 16 24 15 25 15 25 1 29 30 1 29 30 16 26 16 26 2 31 32 2 31 32 13 27 13 27 14 28 14 28 11 27 11 27 12 28 12 54.1036 -69.5764 174.8427 54.1044 -69.5756 174.8435 -34.6383 141.9686 141.9687 -41.4244 8.9585 -175.3953 -167.8622 7.784 175.694 -11.2543 -7.7423 165.3095 8.9584 -175.3954 -167.8623 7.7839 175.6941 -11.2541 -7.7422 165.3096 -60.5204 178.5071 60.6301 178.5071 57.5346 -60.3424 60.6302 -60.3424 -178.2194 38.2685 -137.3401 159.8487 -15.7599 -81.3852 103.0062 38.2686 -137.3399 159.8488 -15.7598 -81.3851 103.0063 -1.9801 179.0616 173.5256 -5.4327 -1.9801 179.0616 173.5256 -5.4327 1.999 -179.7546 -171.4996 6.7468 -134.9716 -11.36 109.9912 38.2557 161.8674 -76.7815 1.999 -179.7547 -171.4997 6.7467 -134.9721 -11.3604 109.9907 38.2553 161.867 -76.782 -3.9202 179.0022 175.0286 -2.049 -3.9201 179.0022 175.0287 -2.049 3.9124 -179.0069 -174.2925 2.7882 3.9124 -179.0069 -174.2925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:15,16,11,12,13,14,5,6,17,18,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34OOC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s1s9;s2s10;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.782559 0.000000 3.645793 4.325731 0.000000 4.325722 3.645797 1.479058 0.000000 5.953984 5.889743 2.512018 2.818342 0.000000 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0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:15,16,11,12,13,14,5,6,17,18,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34OOC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s1s9;s2s10;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.888470 0.000000 3.718148 4.398993 0.000000 4.398990 3.718151 1.496189 0.000000 6.051822 5.966632 2.537028 2.840384 0.000000 5.966624 6.051827 2.840383 2.537028 1.549802 0.000000 4.777631 5.447908 1.436065 2.500680 1.521685 2.491694 0.000000 5.447903 4.777635 2.500680 1.436064 2.491694 1.521685 2.902899 0.000000 2.487592 4.640509 1.432157 2.591559 3.837611 4.148136 2.463758 3.764069 0.000000 4.640509 2.487593 2.591559 1.432157 4.148136 3.837611 3.764069 2.463758 3.227863 0.000000 4.961284 6.383107 2.469782 3.806512 2.555044 3.707084 1.409126 4.295823 2.837106 4.969767 0.000000 6.383104 4.961286 3.806512 2.469782 3.707083 2.555044 4.295822 1.409126 4.969768 2.837107 5.695720 0.000000 2.852612 5.720911 2.464580 3.868539 4.334115 4.962816 2.820501 4.915625 1.420569 4.585651 2.435482 6.219270 0.000000 5.720912 2.852610 3.868539 2.464580 4.962815 4.334115 4.915624 2.820501 4.585652 1.420569 6.219269 2.435482 5.970557 0.000000 4.173955 6.486867 2.855473 4.347954 3.851458 4.808378 2.451183 5.142898 2.463575 5.303842 1.414029 6.534697 1.407577 6.666829 0.000000 6.486867 4.173954 4.347954 2.855473 4.808377 3.851458 5.142897 2.451183 5.303843 2.463575 6.534696 1.414029 6.666829 1.407577 7.197310 0.000000 1.475168 4.482788 2.607193 3.129803 5.107874 5.074359 3.884233 4.353593 1.529376 3.240703 4.351250 5.279996 2.513159 4.421000 3.824124 5.299149 0.000000 4.482790 1.475168 3.129803 2.607193 5.074360 5.107875 4.353593 3.884234 3.240701 1.529376 5.279995 4.351250 4.420998 2.513160 5.299146 3.824125 3.045557 0.000000 6.721958 7.031787 3.433544 3.912795 1.104824 2.202352 2.165066 3.466262 4.582133 5.246550 2.654784 4.605237 4.810611 6.047287 4.046096 5.803139 5.930948 6.138065 0.000000 6.705226 5.583533 3.007097 3.032365 1.109500 2.177930 2.184062 2.721727 4.358919 4.091425 3.183049 3.713393 4.918664 4.798044 4.454061 4.673336 5.594756 4.942036 1.783409 0.000000 7.031779 6.721965 3.912794 3.433544 2.202352 1.104824 3.466262 2.165066 5.246550 4.582134 4.605238 2.654784 6.047288 4.810612 5.803140 4.046096 6.138064 5.930949 2.543751 2.530597 0.000000 5.583523 6.705229 3.032363 3.007096 2.177930 1.109500 2.721727 2.184062 4.091423 4.358919 3.713394 3.183050 4.798044 4.918664 4.673337 4.454061 4.942033 5.594755 2.530597 3.089626 1.783409 0.000000 5.993983 7.263943 3.458622 4.666808 2.759315 4.067503 2.167852 4.930322 3.932740 5.880266 1.096496 6.293369 3.430921 7.059356 2.182066 7.250608 5.442978 6.250933 2.424038 3.323877 4.782726 4.086488 0.000000 7.263939 5.993986 4.666808 3.458622 4.067502 2.759315 4.930321 2.167852 5.880266 3.932740 6.293369 1.096496 7.059357 3.430921 7.250609 2.182066 6.250934 5.442979 4.782725 4.086486 2.424037 3.323878 6.756803 0.000000 2.548222 6.202002 3.446751 4.750188 5.424460 5.988876 3.914177 5.864701 2.165226 5.288885 3.432790 7.113860 1.095056 6.658702 2.179247 7.453840 2.661563 4.918499 5.876543 6.007778 7.082279 5.749297 4.342870 7.984139 0.000000 6.202005 2.548216 4.750188 3.446751 5.988875 5.424460 5.864701 3.914177 5.288885 2.165226 7.113858 3.432790 6.658702 1.095056 7.453838 2.179247 4.918502 2.661563 7.082279 5.749296 5.876543 6.007777 7.984137 4.342870 7.244409 0.000000 4.816201 7.409585 3.950619 5.442256 4.734377 5.772040 3.443945 6.210540 3.454627 6.372389 2.182860 7.609355 2.175955 7.747401 1.095508 8.291338 4.685986 6.267523 4.745418 5.317725 6.720255 5.583413 2.519217 8.294770 2.517020 8.511073 0.000000 7.409585 4.816200 5.442256 3.950619 5.772039 4.734376 6.210539 3.443945 6.372390 3.454627 7.609354 2.182860 7.747402 2.175954 8.291338 1.095508 6.267526 4.685987 6.720254 5.583411 4.745418 5.317726 8.294769 2.519218 8.511074 2.517020 9.385378 0.000000 2.132764 4.218499 2.720499 2.698548 5.072702 4.732168 4.105500 3.792556 2.181823 2.641583 4.866544 4.504114 3.425777 3.600521 4.608573 4.410749 1.107783 2.799931 5.979849 5.528341 5.720037 4.629981 5.935417 5.472089 3.722010 4.109493 5.558814 5.319753 0.000000 2.029277 4.044170 3.285402 3.718973 5.819780 5.911376 4.560657 5.069324 2.200001 3.468691 4.955450 5.908067 2.960183 4.628188 4.305744 5.718369 1.103402 2.766844 6.682994 6.154005 6.959890 5.906524 6.045654 6.942639 2.892431 4.911365 5.077427 6.643620 1.793850 0.000000 4.218506 2.132765 2.698548 2.720499 4.732168 5.072701 3.792555 4.105499 2.641583 2.181823 4.504112 4.866543 3.600519 3.425776 4.410747 4.608572 2.799935 1.107783 5.720037 4.629982 5.979849 5.528340 5.472088 5.935416 4.109491 3.722009 5.319750 5.558813 2.953753 2.471534 0.000000 4.044166 2.029276 3.718967 3.285400 5.911373 5.819777 5.069319 4.560655 3.468683 2.200001 5.908061 4.955451 4.628179 2.960187 5.718361 4.305746 2.766837 1.103402 6.959887 5.906525 6.682992 6.153999 6.942633 6.045655 4.911355 2.892438 6.643612 5.077431 2.471524 2.277763 1.793849 0.000000 0.991361 6.472930 3.669816 4.397784 5.749819 5.567333 4.564508 5.238572 2.626401 4.893568 4.727956 6.213535 2.923272 5.932071 4.053153 6.501307 2.022905 5.016903 6.321871 6.530791 6.605855 5.026275 5.695108 6.992535 2.782236 6.542085 4.692025 7.426393 2.455600 2.864006 4.767272 4.703609 0.000000 6.472932 0.991361 4.397790 3.669825 5.567346 5.749833 5.238580 4.564520 4.893569 2.626407 6.213540 4.727968 5.932069 2.923278 6.501307 4.053162 5.016904 2.022905 6.605869 5.026291 6.321887 6.530803 6.992541 5.695121 6.542081 2.782236 7.426391 4.692033 4.767270 4.703614 2.455595 2.864007 6.970748 0.000000 0.5373158 0.3809517 0.2800372 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9166 LenP2D= 30600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.79D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.436472892132 -768.522524183125 -0.086051290993 -768.694938682311 -0.172414499186 -768.708599352108 -0.013660669798 -768.719008253806 -0.010408901698 -768.721211429991 -0.002203176185 -768.721239944660 -0.000028514669 -768.721246080676 -0.000006136016 -768.721182569286 0.000063511389 -768.721182646221 -0.000000076934 -768.721182819090 -0.000000172869 -768.721182929382 -0.000000110292 -768.721182944528 -0.000000015146 -768.721182944688 -0.000000000159 -768.721182944730 -0.000000000043 -768.721182944738 -0.000000000007 -768.721182945 16 7.656448480899e+02 -4.381853368855e+03 1.551925535399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.11222387e-05 1.61949928e+00 -4.95302389e-05 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 8 8 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 0.015979090 -0.015596465 0.013548643 -0.015978614 -0.015596392 -0.013548878 -0.005780453 0.007823120 -0.002536157 0.005780481 0.007824415 0.002536453 -0.002045298 0.008113308 -0.004948649 0.002045474 0.008113659 0.004948771 0.000424460 0.007949485 -0.001271088 -0.000424479 0.007948964 0.001270949 -0.002406072 -0.010104913 -0.002405973 0.002406506 -0.010105142 0.002405883 0.003232150 0.003305270 -0.000533297 -0.003232247 0.003305118 0.000533330 0.006373754 -0.008215524 0.003355428 -0.006375191 -0.008215408 -0.003355051 0.010832906 0.000329360 -0.004959274 -0.010831479 0.000329110 0.004958826 -0.008305706 -0.008234970 -0.003506697 0.008304713 -0.008235411 0.003507448 0.001601114 -0.002144149 -0.000052296 -0.003272738 0.000616069 0.001319900 -0.001601034 -0.002144352 0.000052309 0.003272659 0.000616025 -0.001320020 0.001096722 0.005397201 -0.001008812 -0.001096678 0.005397378 0.001008793 0.000390328 -0.001141232 0.001196088 -0.000389916 -0.001140714 -0.001195938 0.004684948 -0.000206067 -0.000647604 -0.004685636 -0.000205985 0.000647708 -0.003785488 0.001139040 -0.006683157 -0.004031437 0.003938865 0.000669809 0.003785807 0.001138867 0.006682632 0.004031457 0.003939260 -0.000670026 0.001930434 0.007031328 0.005055874 -0.001930537 0.007030882 -0.005055928 0.015979090 0.005835033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.729694626041 -768.729709725465 -0.000015099424 -768.729709269078 0.000000456387 -768.729709900998 -0.000000631920 -768.729709922817 -0.000000021819 -768.729709925575 -0.000000002757 -768.729709925656 -0.000000000082 -768.729709925722 -0.000000000065 -768.729709926 8 7.648147015100e+02 -4.349561589930e+03 1.536239231444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 -18.760174 -18.760170 -9.947424 -9.947409 -9.923610 -9.923465 -9.920767 -9.920759 -9.919916 -9.919905 -9.909883 -9.909879 -9.908437 -9.908356 -9.907828 -9.907824 -9.904764 -9.904758 -0.926387 -0.926011 -0.806248 -0.775806 -0.738052 -0.712003 -0.697117 -0.666983 -0.662571 -0.624694 -0.607817 -0.578856 -0.563936 -0.539758 -0.519422 -0.504120 -0.469770 -0.451201 -0.450905 -0.439290 -0.432316 -0.417504 -0.405226 -0.400983 -0.391584 -0.382423 -0.382329 -0.372849 -0.370486 -0.351954 -0.350558 -0.340799 -0.326870 -0.319793 -0.315856 -0.307113 -0.305536 -0.284170 -0.278657 -0.272503 -0.251493 -0.234223 -0.228561 -0.215800 -0.210543 -0.203979 -0.069268 -0.045676 -0.042331 -0.016801 0.042943 0.052426 0.071716 0.087016 0.089686 0.094762 0.096983 0.105921 0.111815 0.122461 0.137053 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1.450533 1.455106 1.617639 1.724092 22.289121 22.466918 22.538584 22.553247 22.604208 22.607410 22.611178 22.622553 22.629212 22.665477 22.704705 22.707574 22.716607 22.735408 22.792962 22.805939 41.477353 41.530401 29.118255 29.119028 15.957358 15.959075 15.953440 15.953149 15.953705 15.954649 15.953308 15.954571 15.955172 15.955632 15.957234 15.955981 15.954113 15.954562 15.954014 15.954611 2.527112 2.535358 1.454387 1.509927 1.463471 1.558950 1.652069 1.664178 1.591653 1.575204 1.648173 1.461132 1.480844 1.449554 1.524982 1.484907 1.131006 1.495392 1.321022 1.356751 1.161501 1.227915 1.401424 1.295538 1.296561 1.284117 1.347777 1.424143 1.324347 1.183817 1.271676 1.205896 1.357778 1.232242 1.374744 1.183999 1.591648 1.623571 1.950470 1.951363 1.175877 1.675545 1.635399 1.786395 1.752691 1.286985 1.459406 1.455134 1.438866 1.527038 1.558114 1.493488 1.592825 1.622479 1.189920 1.226138 1.220771 1.157690 1.320755 1.672523 1.251152 1.249638 1.394965 1.082882 1.356298 1.243544 1.220801 1.369522 1.279894 2.020657 1.348134 1.174036 1.382195 1.697843 1.239977 1.541528 1.094826 1.238604 1.270284 1.492160 1.583041 1.541019 1.496497 1.276653 1.446674 1.209055 1.323372 1.465802 1.670034 1.467583 2.036241 1.849134 1.678529 2.406445 1.791710 2.417630 2.097617 1.464537 1.599813 1.587363 1.856247 1.675420 1.671165 1.959368 1.994742 1.876110 1.850609 1.690021 2.296127 2.345883 1.879502 2.267708 1.937021 1.743236 2.320586 2.052741 1.570389 1.857093 2.140613 1.922203 2.321071 2.232416 1.893528 1.888144 3.104492 2.214428 3.078452 2.767054 2.230126 2.645845 2.394847 2.879183 2.248346 2.164310 2.163942 2.264777 2.317447 2.624646 2.417272 3.062814 2.651975 2.977931 2.698488 2.988561 2.948056 3.010078 2.821209 2.947211 3.008362 3.111236 2.937378 2.961587 2.866755 2.604729 2.721531 2.601898 2.778340 2.826902 2.654125 2.593666 2.741508 3.049980 2.944499 2.710127 2.743521 2.681778 2.860254 2.861467 2.803262 3.159684 2.856855 2.755076 2.922029 2.919182 4.807572 4.971330 57.412059 57.407015 57.412878 57.399549 57.407965 57.407839 57.405885 57.405337 57.399802 57.389964 57.389562 57.402541 57.405242 57.394156 57.376817 57.393109 105.851861 105.845822 7.648147015100D+02 PT2000.300S 2018-01-29T14:22:02.000+01:00 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 O O 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 -0.434080 -0.434079 0.012675 0.012675 -0.619647 -0.619648 0.383711 0.383712 0.182422 0.182426 -0.482905 -0.482906 -0.368580 -0.368578 -0.234248 -0.234249 -0.446338 -0.446341 0.232248 0.227554 0.232248 0.227554 0.248328 0.248328 0.277148 0.277148 0.232668 0.232669 0.223823 0.227761 0.223822 0.227762 0.337458 0.337458 0.00000 -9.92347 -9.92077 -9.92076 -9.91992 -9.91991 -9.90988 -9.90988 -9.90844 -9.90836 -9.90783 -9.90782 -9.90476 -9.90476 -0.92639 -0.92601 -0.80625 -0.77581 -0.73805 -0.71200 -0.69712 -0.66698 -0.66257 -0.62469 -0.60782 -0.57886 -0.56394 -0.53976 -0.51942 -0.50412 -0.46977 -0.45120 -0.45091 -0.43929 -0.43232 -0.41750 -0.40523 -0.40098 -0.39158 -0.38242 -0.38233 -0.37285 -0.37049 -0.35195 -0.35056 -0.34080 -0.32687 -0.31979 -0.31586 -0.30711 -0.30554 -0.28417 -0.27866 -0.27250 -0.25149 -0.23422 -0.22856 -0.21580 -0.21054 -0.20398 -0.06927 -0.04568 -0.04233 -0.01680 0.04294 0.05243 0.07172 0.08702 0.08969 0.09476 0.09698 0.10592 0.11182 0.12246 0.13705 0.13777 0.14198 0.14591 0.15380 0.15918 0.16270 0.16357 0.16401 0.17352 0.17754 0.18360 0.19178 0.19944 0.20700 0.21282 0.22724 0.23135 0.24330 0.24655 0.25721 0.26322 0.26884 0.27706 0.28209 0.29574 0.29752 0.31272 0.32271 0.32292 0.33346 0.34296 0.35516 0.35823 0.35934 0.36406 0.36574 0.37326 0.37397 0.39113 0.39684 0.39789 0.40290 0.40488 0.41015 0.41570 0.42009 0.42069 0.43094 0.44661 0.46265 0.46287 0.46728 0.47794 0.48531 0.51693 0.52127 0.52739 0.54454 0.56298 0.56593 0.57557 0.58307 0.59210 0.60719 0.62922 0.63297 0.63743 0.64331 0.64759 0.67580 0.69774 0.70584 0.73357 0.74484 0.76601 0.78190 0.81885 0.82422 0.84533 0.85109 0.86938 0.88502 0.91405 0.91787 0.93401 0.93814 0.96082 0.97183 0.97882 0.98983 1.00698 1.01473 1.04200 1.04245 1.08907 1.10728 1.12616 1.13081 1.15492 1.17298 1.19609 1.20698 1.21348 1.23419 1.25223 1.25684 1.28254 1.28316 1.30448 1.35563 1.40697 1.45053 1.45511 1.61764 1.72409 22.28912 22.46692 22.53858 22.55325 22.60421 22.60741 22.61118 22.62255 22.62921 22.66548 22.70470 22.70757 22.71661 22.73541 22.79296 22.80594 41.47735 41.53040 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13238 0.85944 0.94880 0.90846 1.20710 1.13457 1.08736 0.44870 0.38128 0.33313 1.13238 0.85944 0.94880 0.90846 1.20710 1.13457 1.08736 0.44870 0.38128 0.33312 1.17433 0.81371 0.74238 0.53067 0.89944 0.90296 0.79976 -0.05672 -0.03436 0.19185 1.17433 0.81371 0.74238 0.53067 0.89944 0.90296 0.79976 -0.05672 -0.03436 0.19185 1.17425 0.81416 0.72023 0.68561 0.89936 0.88871 0.88920 0.20550 0.17392 0.16231 1.17425 0.81416 0.72023 0.68561 0.89936 0.88871 0.88920 0.20550 0.17392 0.16231 1.17440 0.81377 0.75455 0.42183 0.91752 0.88894 0.76961 -0.11357 -0.16050 0.16151 1.17440 0.81377 0.75455 0.42183 0.91752 0.88894 0.76961 -0.11357 -0.16051 0.16151 1.17440 0.81379 0.75032 0.45075 0.91573 0.86963 0.79380 -0.05407 -0.04672 0.17804 1.17440 0.81379 0.75032 0.45075 0.91573 0.86963 0.79380 -0.05408 -0.04672 0.17804 1.17438 0.81400 0.74953 0.57305 0.91349 0.92010 0.78481 0.09631 0.19276 0.25081 1.17438 0.81400 0.74953 0.57305 0.91349 0.92010 0.78481 0.09631 0.19276 0.25081 1.17437 0.81402 0.75003 0.55840 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-0.360588 -0.360588 -0.238072 -0.238072 -0.437361 -0.437361 0.231914 0.228055 0.231914 0.228055 0.241319 0.241319 0.273082 0.273082 0.229739 0.229739 0.224972 0.231023 0.224972 0.231024 0.337373 0.337373 0.00000 1.13019183e-05 1.67525692e+00 -1.53210138e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 4.2581 0.0000 4.2581 -100.2988 -111.8521 -107.0582 -0.0002 -3.0052 0.0000 6.1042 -5.4491 -0.6552 -0.0002 -3.0052 0.0000 0.0068 103.3451 0.0106 0.0026 37.7044 0.0036 0.0023 32.5624 0.0036 12.9790 -2727.8264 -2083.5348 -622.8304 -0.0026 -105.3544 -0.0012 -0.0010 28.2817 0.0003 -885.5552 -627.5065 -545.5340 -0.0017 -126.6945 0.0003 0 -768.7297099 7.37E-9 6.68E-5 4.5383515,-4.0512389,-0.4871126,-0.0001191,-2.2342568,-0.0000275 C01 [X(C16H16O2)] 0.0000113 1.6752569 -0.0000153 @ 0.000064797 -0.000050258 0.000224089 -0.000064737 -0.000050310 -0.000224212 0.000027325 -0.000010148 0.000024363 -0.000027334 -0.000010154 -0.000024383 0.000071454 -0.000036919 -0.000008328 -0.000071448 -0.000036923 0.000008322 -0.000036819 0.000048364 -0.000021277 0.000036808 0.000048376 0.000021277 -0.000065285 -0.000070703 0.000061524 0.000065330 -0.000070693 -0.000061532 0.000002871 0.000067241 -0.000002937 -0.000002856 0.000067236 0.000002944 0.000030191 -0.000045779 0.000005167 -0.000030201 -0.000045783 -0.000005163 0.000001277 -0.000029843 -0.000007681 -0.000001298 -0.000029853 0.000007686 -0.000174902 0.000177146 -0.000249353 0.000174953 0.000177210 0.000249413 -0.000012852 -0.000008971 0.000006366 -0.000018915 0.000013970 -0.000028737 0.000012848 -0.000008972 -0.000006369 0.000018911 0.000013971 0.000028741 0.000012057 -0.000005346 0.000001211 -0.000012059 -0.000005343 -0.000001215 0.000012429 0.000016436 0.000007908 -0.000012438 0.000016432 -0.000007893 0.000018042 0.000002645 0.000001238 -0.000018040 0.000002644 -0.000001237 0.000055821 -0.000042580 0.000023880 0.000015426 -0.000028230 -0.000026201 -0.000055829 -0.000042620 -0.000023883 -0.000015463 -0.000028229 0.000026224 0.000021156 0.000002973 -0.000048709 -0.000021223 0.000003013 0.000048758 224.1699999999999 AuxInfo=1/0/N:15,16,11,12,13,14,5,6,17,18,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34OOC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s1s9;s2s10;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000246700 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,5,6,17,18,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34OOC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s1s9;s2s10;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24592.inp" -scrdir="/scratch/" chk=000246700-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246700 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000059 0.014100 0.003251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.671813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.7779525231 212 496 212 64 64 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 34 34 34 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 0 224.1699999999999 AuxInfo=1/0/N:15,16,11,12,13,14,5,6,17,18,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34OOC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s1s9;s2s10;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.888470 0.000000 3.718149 4.398994 0.000000 4.398991 3.718151 1.496189 0.000000 6.051822 5.966632 2.537028 2.840383 0.000000 5.966624 6.051827 2.840383 2.537028 1.549801 0.000000 4.777632 5.447909 1.436064 2.500680 1.521685 2.491694 0.000000 5.447904 4.777635 2.500680 1.436065 2.491693 1.521684 2.902900 0.000000 2.487593 4.640509 1.432157 2.591559 3.837610 4.148135 2.463758 3.764069 0.000000 4.640510 2.487593 2.591559 1.432157 4.148136 3.837610 3.764070 2.463758 3.227863 0.000000 4.961284 6.383107 2.469781 3.806512 2.555044 3.707084 1.409125 4.295823 2.837106 4.969767 0.000000 6.383104 4.961287 3.806511 2.469781 3.707082 2.555044 4.295823 1.409125 4.969767 2.837106 5.695720 0.000000 2.852612 5.720911 2.464580 3.868539 4.334115 4.962815 2.820501 4.915625 1.420569 4.585651 2.435481 6.219270 0.000000 5.720912 2.852609 3.868538 2.464579 4.962814 4.334114 4.915624 2.820501 4.585651 1.420568 6.219268 2.435481 5.970556 0.000000 4.173955 6.486868 2.855473 4.347955 3.851458 4.808378 2.451184 5.142899 2.463576 5.303843 1.414030 6.534697 1.407577 6.666829 0.000000 6.486867 4.173954 4.347955 2.855473 4.808377 3.851458 5.142898 2.451184 5.303843 2.463575 6.534697 1.414030 6.666829 1.407577 7.197310 0.000000 1.475169 4.482788 2.607193 3.129803 5.107874 5.074358 3.884233 4.353593 1.529376 3.240703 4.351249 5.279995 2.513159 4.421000 3.824125 5.299148 0.000000 4.482790 1.475168 3.129803 2.607193 5.074360 5.107875 4.353593 3.884234 3.240701 1.529377 5.279994 4.351250 4.420997 2.513160 5.299146 3.824125 3.045557 0.000000 6.721959 7.031788 3.433544 3.912795 1.104824 2.202352 2.165066 3.466262 4.582133 5.246550 2.654785 4.605237 4.810612 6.047287 4.046097 5.803139 5.930947 6.138066 0.000000 6.705226 5.583534 3.007096 3.032365 1.109499 2.177930 2.184062 2.721727 4.358919 4.091425 3.183049 3.713392 4.918664 4.798043 4.454061 4.673336 5.594756 4.942036 1.783409 0.000000 7.031779 6.721965 3.912794 3.433544 2.202352 1.104824 3.466263 2.165065 5.246549 4.582133 4.605238 2.654784 6.047287 4.810611 5.803141 4.046096 6.138064 5.930949 2.543751 2.530596 0.000000 5.583523 6.705229 3.032363 3.007096 2.177930 1.109500 2.721727 2.184063 4.091423 4.358918 3.713394 3.183050 4.798043 4.918664 4.673338 4.454062 4.942032 5.594755 2.530596 3.089625 1.783410 0.000000 5.993983 7.263944 3.458621 4.666808 2.759316 4.067503 2.167851 4.930321 3.932740 5.880266 1.096496 6.293369 3.430921 7.059355 2.182066 7.250608 5.442978 6.250933 2.424038 3.323877 4.782726 4.086488 0.000000 7.263939 5.993986 4.666808 3.458622 4.067502 2.759315 4.930322 2.167852 5.880266 3.932740 6.293369 1.096496 7.059357 3.430921 7.250610 2.182066 6.250934 5.442979 4.782725 4.086486 2.424037 3.323879 6.756803 0.000000 2.548222 6.202002 3.446751 4.750188 5.424460 5.988875 3.914177 5.864702 2.165226 5.288885 3.432790 7.113859 1.095056 6.658702 2.179247 7.453839 2.661563 4.918499 5.876543 6.007778 7.082279 5.749296 4.342869 7.984139 0.000000 6.202005 2.548216 4.750188 3.446750 5.988874 5.424459 5.864701 3.914177 5.288885 2.165225 7.113858 3.432790 6.658701 1.095056 7.453838 2.179246 4.918502 2.661563 7.082278 5.749296 5.876542 6.007777 7.984137 4.342869 7.244408 0.000000 4.816201 7.409586 3.950619 5.442257 4.734377 5.772040 3.443945 6.210540 3.454627 6.372389 2.182860 7.609355 2.175955 7.747401 1.095508 8.291338 4.685987 6.267523 4.745419 5.317725 6.720255 5.583413 2.519218 8.294771 2.517020 8.511073 0.000000 7.409586 4.816200 5.442256 3.950619 5.772038 4.734376 6.210539 3.443944 6.372389 3.454626 7.609354 2.182860 7.747402 2.175955 8.291338 1.095508 6.267526 4.685987 6.720253 5.583411 4.745417 5.317726 8.294769 2.519217 8.511074 2.517020 9.385378 0.000000 2.132764 4.218499 2.720499 2.698548 5.072701 4.732167 4.105500 3.792557 2.181823 2.641583 4.866543 4.504113 3.425776 3.600521 4.608573 4.410749 1.107782 2.799932 5.979849 5.528341 5.720037 4.629980 5.935417 5.472090 3.722009 4.109493 5.558814 5.319754 0.000000 2.029277 4.044170 3.285403 3.718973 5.819780 5.911376 4.560657 5.069325 2.200001 3.468691 4.955450 5.908067 2.960183 4.628187 4.305744 5.718369 1.103403 2.766844 6.682995 6.154005 6.959890 5.906524 6.045654 6.942639 2.892432 4.911365 5.077427 6.643621 1.793850 0.000000 4.218506 2.132765 2.698548 2.720498 4.732168 5.072701 3.792555 4.105499 2.641583 2.181823 4.504112 4.866543 3.600519 3.425775 4.410747 4.608571 2.799935 1.107782 5.720038 4.629982 5.979849 5.528339 5.472088 5.935416 4.109491 3.722008 5.319751 5.558812 2.953753 2.471534 0.000000 4.044166 2.029276 3.718968 3.285399 5.911373 5.819776 5.069319 4.560655 3.468683 2.200001 5.908060 4.955450 4.628179 2.960186 5.718361 4.305746 2.766837 1.103402 6.959887 5.906525 6.682992 6.153999 6.942633 6.045654 4.911355 2.892437 6.643612 5.077431 2.471524 2.277763 1.793849 0.000000 0.991361 6.472930 3.669816 4.397784 5.749820 5.567333 4.564509 5.238573 2.626401 4.893568 4.727956 6.213535 2.923272 5.932071 4.053154 6.501307 2.022905 5.016903 6.321871 6.530792 6.605856 5.026275 5.695109 6.992536 2.782236 6.542085 4.692025 7.426393 2.455599 2.864007 4.767272 4.703609 0.000000 6.472933 0.991362 4.397791 3.669825 5.567346 5.749833 5.238580 4.564521 4.893569 2.626408 6.213540 4.727968 5.932069 2.923277 6.501308 4.053162 5.016904 2.022905 6.605869 5.026291 6.321886 6.530803 6.992541 5.695122 6.542081 2.782236 7.426392 4.692033 4.767271 4.703614 2.455596 2.864007 6.970749 0.000000 C16H16O2 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 0 224.1699999999999 AuxInfo=1/0/N:15,16,11,12,13,14,5,6,17,18,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34OOC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s1s9;s2s10;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5373157 0.3809517 0.2800373 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= 9870 NPrTT= 50512 LenC2= 9166 LenP2D= 30600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.79D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.464059400387 -768.536630411854 -0.072571011466 -768.694812092490 -0.158181680636 -768.712536500598 -0.017724408108 -768.726983919750 -0.014447419152 -768.729731020828 -0.002747101078 -768.729767704402 -0.000036683574 -768.729778206551 -0.000010502148 -768.729671406584 0.000106799966 -768.729671476257 -0.000000069673 -768.729671677541 -0.000000201284 -768.729671810727 -0.000000133185 -768.729671830181 -0.000000019454 -768.729671830399 -0.000000000218 -768.729671830501 -0.000000000102 -768.729671830548 -0.000000000047 -768.729671831 16 7.648148689309e+02 -4.349561700283e+03 1.536239206998e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736049. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 5.20D+02 1.53D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 9.06D+01 2.13D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 3.97D-01 6.97D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.02D-04 8.77D-04. 68 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 2.28D-08 1.80D-05. 5 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 5.01D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 2.42D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 484 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.186 0.000 188.514 -17.466 0.000 115.287 443.709 0.000 376.634 -42.350 0.000 199.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2758.200S 2018-01-29T14:33:50.000+01:00 -18.76017 -18.76017 -9.94742 -9.94741 -9.92361 -9.92346 -9.92077 -9.92076 -9.91991 -9.91990 -9.90988 -9.90988 -9.90844 -9.90835 -9.90783 -9.90782 -9.90477 -9.90476 -0.92639 -0.92601 -0.80625 -0.77581 -0.73805 -0.71200 -0.69712 -0.66698 -0.66257 -0.62469 -0.60782 -0.57886 -0.56394 -0.53976 -0.51942 -0.50412 -0.46977 -0.45120 -0.45090 -0.43929 -0.43232 -0.41750 -0.40523 -0.40098 -0.39158 -0.38242 -0.38233 -0.37285 -0.37049 -0.35195 -0.35056 -0.34080 -0.32687 -0.31979 -0.31586 -0.30711 -0.30554 -0.28417 -0.27866 -0.27250 -0.25149 -0.23422 -0.22856 -0.21580 -0.21054 -0.20398 -0.06927 -0.04568 -0.04234 -0.01680 0.04294 0.05242 0.07171 0.08701 0.08968 0.09476 0.09698 0.10592 0.11182 0.12246 0.13706 0.13777 0.14198 0.14592 0.15380 0.15918 0.16269 0.16357 0.16401 0.17352 0.17754 0.18360 0.19177 0.19944 0.20700 0.21282 0.22724 0.23134 0.24330 0.24655 0.25721 0.26321 0.26882 0.27707 0.28209 0.29572 0.29750 0.31273 0.32271 0.32292 0.33345 0.34295 0.35514 0.35821 0.35935 0.36406 0.36574 0.37322 0.37396 0.39112 0.39682 0.39787 0.40292 0.40487 0.41014 0.41570 0.42007 0.42068 0.43093 0.44660 0.46263 0.46289 0.46728 0.47794 0.48531 0.51695 0.52129 0.52743 0.54454 0.56299 0.56592 0.57556 0.58307 0.59212 0.60719 0.62924 0.63297 0.63745 0.64331 0.64760 0.67579 0.69773 0.70585 0.73360 0.74483 0.76602 0.78192 0.81886 0.82423 0.84533 0.85110 0.86938 0.88503 0.91406 0.91786 0.93401 0.93813 0.96083 0.97184 0.97883 0.98983 1.00700 1.01473 1.04199 1.04245 1.08906 1.10728 1.12617 1.13082 1.15491 1.17298 1.19607 1.20698 1.21346 1.23421 1.25222 1.25684 1.28254 1.28315 1.30450 1.35563 1.40699 1.45052 1.45510 1.61763 1.72409 22.28912 22.46692 22.53858 22.55325 22.60421 22.60741 22.61118 22.62255 22.62921 22.66548 22.70471 22.70758 22.71661 22.73541 22.79296 22.80594 41.47736 41.53041 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 O O 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 -0.441233 -0.441233 0.036044 0.036043 -0.613244 -0.613245 0.371965 0.371966 0.154330 0.154331 -0.469319 -0.469319 -0.360639 -0.360639 -0.238061 -0.238061 -0.437348 -0.437348 0.231912 0.228023 0.231912 0.228023 0.241366 0.241366 0.273089 0.273090 0.229737 0.229737 0.224980 0.231027 0.224980 0.231028 0.337369 0.337369 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 O O C C C C C C C C C C C C C C C C -0.103864 -0.103864 0.036044 0.036043 -0.153309 -0.153309 0.371965 0.371966 0.154330 0.154331 -0.227953 -0.227954 -0.087549 -0.087549 -0.008324 -0.008324 0.018660 0.018660 0.00000 3.08279721e-06 1.67534048e+00 -1.22098040e-05 2.34186122e+02 -5.13893685e-05 1.88513770e+02 -1.74661459e+01 -2.20430639e-05 1.15286701e+02 -6.1622 -4.3465 0.0005 0.0006 0.0007 4.5515 58.9330 61.6400 80.1202 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.8908 61.6349 80.0738 122.6708 129.6105 151.5435 167.4661 183.9657 236.0207 242.2351 294.4168 326.0697 334.2190 354.6856 357.0798 366.1907 429.8754 440.5484 455.8516 499.3706 518.3559 533.6201 539.5218 578.1404 588.4544 618.6970 649.0015 715.0653 743.8640 765.4464 779.9481 788.6272 799.4954 838.2850 886.1850 907.8250 913.6038 939.2178 960.8923 963.0481 974.7309 979.3918 981.1743 991.0057 996.5020 1018.2672 1041.2288 1082.2662 1101.5718 1142.6103 1158.3827 1164.4358 1175.5817 1177.0381 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