Gaussian 09 GINC-KIMIK2033 CBGUSER 000043253 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 322.5515999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,10,11,8,9,14,15,12,13,5,6,4,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s3s4;s5;s6;s5;s6;s8;s9;s12;s13;s10s14;s11s15;s12;s13;s14;s15;s4;s8;s9;s10;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13511.inp" -scrdir="/scratch/" chk=000043253.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043253 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 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 7 7 7 5 6 7 22 8 10 9 11 12 23 13 24 16 25 17 26 14 18 15 19 16 20 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.793 1.8147 1.8048 1.4912 1.5498 1.5863 1.1041 1.3949 1.3949 1.3665 1.3667 1.3948 1.084 1.3949 1.0856 1.3948 1.0868 1.3947 1.0751 1.3949 1.4933 1.3948 1.4933 1.395 1.4933 1.3948 1.4934 1.0868 1.0869 1.0956 1.0949 1.0949 1.0957 1.0948 1.0948 1.0948 1.0948 1.0956 1.0948 1.0956 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 8 4 4 9 1 1 1 2 2 3 5 5 12 6 6 13 5 5 16 6 6 17 8 8 14 9 9 15 12 12 16 13 13 17 10 10 14 11 11 15 12 12 12 29 29 30 13 13 13 32 32 33 14 14 14 35 35 36 15 15 15 38 38 39 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 7 22 7 22 22 8 10 10 9 11 11 2 3 4 3 4 4 12 23 23 13 24 24 16 25 25 17 26 26 14 18 18 15 19 19 16 20 20 17 21 21 14 27 27 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 112.7517 115.6357 105.8735 116.3333 102.4041 101.5265 120.0205 119.9848 119.9946 117.896 117.8611 124.2429 106.307 108.3015 114.3272 105.8834 109.2978 112.2271 120.0067 121.4224 118.4762 117.881 121.6008 120.518 120.0107 121.1003 118.889 117.8767 125.8268 116.2644 119.9936 119.0462 120.9603 119.9923 119.0462 120.9615 120.0053 120.98 119.0147 120.008 120.9794 119.0127 119.9891 119.0506 120.9603 119.9992 119.093 120.9064 111.8462 110.6331 110.5839 107.052 107.162 109.4292 111.7429 110.6278 110.6296 107.1352 107.1244 109.448 110.645 110.6148 111.7402 109.4387 107.108 107.1613 110.6282 111.7454 110.6254 107.1323 109.4407 107.136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 22 22 5 5 7 7 22 22 5 5 5 6 6 6 22 22 22 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 8 8 18 18 8 8 8 14 14 14 9 9 19 19 9 9 9 15 15 15 12 12 20 20 12 12 12 16 16 16 13 13 21 21 13 13 13 17 17 17 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 17 17 17 17 21 21 21 21 21 21 8 10 8 10 8 10 9 11 9 11 9 11 1 2 3 1 2 3 1 2 3 12 23 12 23 16 25 16 25 13 24 13 24 17 26 17 26 14 18 14 18 15 19 15 19 14 27 14 27 15 28 15 28 16 20 16 20 29 30 31 29 30 31 17 21 17 21 32 33 34 32 33 34 10 27 10 27 35 36 37 35 36 37 11 28 11 28 38 39 40 38 39 40 69.5526 -110.4464 -67.7369 112.2642 -179.2604 0.7406 84.3242 -95.6649 -138.702 41.309 -28.9989 151.012 59.9993 -58.9994 -176.1504 -75.7385 165.2628 48.1118 174.0463 55.0476 -62.1034 179.9997 -3.5932 -0.0013 176.4058 179.9934 0.0256 -0.0055 -179.9734 -179.998 -0.1468 -0.0097 179.8415 179.9929 2.1402 0.0045 -177.8481 0.0041 -179.9772 -176.5081 3.5106 0.0079 -179.9764 -179.845 0.1707 0.0096 179.994 179.9782 -0.0374 0.0023 -179.5755 178.0609 -1.5169 0.0 -179.9838 179.9809 -0.0029 0.8393 120.0837 -118.5109 -179.1418 -59.8974 61.508 -0.0015 -179.9857 179.9824 -0.0017 -0.0967 119.1814 -119.3623 179.9192 -60.8027 60.6536 -0.0069 -179.991 179.9773 -0.0068 -60.1859 61.2601 -179.4395 119.8301 -118.7239 0.5766 -0.0037 179.5664 179.9807 -0.4492 60.649 179.9254 -60.7955 -119.3353 -0.0589 119.2203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 75961 LenC2= 13440 LenP2D= 40950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.39D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00365 0.00633 0.00853 0.00854 0.00857 0.01000 0.01577 0.01600 0.01618 0.01629 0.01679 0.01701 0.02128 0.02146 0.02156 0.02157 0.02158 0.02162 0.02170 0.02181 0.02221 0.02341 0.02408 0.02478 0.05417 0.05524 0.06572 0.07114 0.07162 0.07171 0.07182 0.07185 0.07205 0.07210 0.07215 0.08369 0.09216 0.15507 0.15900 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16009 0.16045 0.16109 0.16161 0.18459 0.20055 0.21859 0.22370 0.22458 0.23335 0.23611 0.24298 0.24449 0.24641 0.24674 0.24999 0.25003 0.25007 0.25090 0.25633 0.25990 0.26679 0.27302 0.28066 0.28922 0.33078 0.33083 0.33089 0.33185 0.33825 0.34166 0.34173 0.34175 0.34188 0.34247 0.34259 0.34260 0.34260 0.34263 0.34266 0.34266 0.34630 0.34872 0.35177 0.35184 0.35251 0.35328 0.36419 0.37017 0.41938 0.42347 0.42992 0.43220 0.44846 0.46097 0.46205 0.46492 0.46528 0.46693 0.48134 0.51100 0.54491 RFO step: Lambda=-1.01762058D-07. 1 2 3 0.00181908 0.00000250 0.00000000 0.00000237 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.53497 3.55356 3.53839 2.90994 2.90609 2.94036 2.09483 2.67612 2.67336 2.67917 2.67355 2.67198 2.06896 2.67170 2.07521 2.66654 2.07135 2.66827 2.06643 2.70115 2.86937 2.69941 2.86881 2.67477 2.86816 2.67383 2.86852 2.07208 2.07267 2.08432 2.09254 2.09249 2.08464 2.09228 2.09235 2.09231 2.09248 2.08482 2.09249 2.08479 2.09252 1.96323 1.97266 1.85928 2.01625 1.85055 1.78007 2.12891 2.08651 2.06732 2.03886 2.18223 2.06097 1.85926 1.88748 2.00120 1.86362 1.91610 1.93005 2.12683 2.08574 2.07053 2.13789 2.07651 2.06879 2.09919 2.09289 2.09108 2.09407 2.10637 2.08249 2.08293 2.09570 2.10454 2.07717 2.09846 2.10755 2.07076 2.10967 2.10275 2.06712 2.11117 2.10489 2.11922 2.08489 2.07907 2.12913 2.07824 2.07581 1.94206 1.94695 1.94802 1.88065 1.88153 1.86079 1.94360 1.94709 1.94634 1.88118 1.88122 1.86055 1.94799 1.94651 1.94178 1.86009 1.88220 1.88148 1.94784 1.94090 1.94799 1.88103 1.86032 1.88196 0.80104 -2.30841 -1.52104 1.65269 2.82137 -0.28808 1.57104 -1.51833 -2.41157 0.78224 -0.45454 2.73927 0.98954 -1.10233 3.12893 -1.30660 2.88472 0.83280 2.97872 0.88685 -1.16507 -3.12677 0.00056 -0.01698 3.11035 3.12179 -0.02751 0.01121 -3.13810 -3.09105 0.04655 0.00208 3.13968 3.09199 -0.07413 0.00322 3.12029 0.01062 -3.13752 -3.11683 0.01822 -0.00324 -3.14115 -3.14087 0.00441 0.00066 -3.14127 -3.13323 0.00803 -0.00749 3.13097 -3.12489 0.01356 0.00157 3.13778 -3.13344 0.00277 -0.00678 2.09406 -2.10948 3.12819 -1.05416 1.02549 -0.00088 -3.13766 3.13701 0.00023 -0.00291 2.09976 -2.10512 -3.14076 -1.03808 1.04022 -0.00713 3.13479 3.13982 -0.00144 -1.02476 1.05368 -3.12810 2.11135 -2.09339 0.00801 0.00623 -3.13223 -3.14016 0.00456 1.04290 -3.13914 -1.03672 -2.09377 0.00737 2.10979 0.00000 0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00005 0.00000 -0.00002 -0.00005 0.00000 0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00005 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -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 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00018 -0.00010 0.00002 0.00038 -0.00001 0.00003 0.00005 0.00001 0.00010 0.00001 -0.00001 0.00007 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00004 -0.00004 0.00002 0.00002 0.00002 0.00004 0.00005 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00018 0.00009 0.00007 -0.00014 -0.00015 -0.00009 0.00013 -0.00003 -0.00010 0.00000 0.00009 -0.00008 -0.00012 0.00007 0.00003 0.00006 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-0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00001 -0.00004 0.00003 0.00004 0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00002 0.00003 -0.00006 0.00003 -0.00005 0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00038 -0.00060 -0.00034 -0.00055 -0.00010 -0.00032 0.00024 0.00017 0.00021 0.00014 0.00003 -0.00004 -0.00005 0.00014 0.00024 -0.00020 -0.00001 0.00010 -0.00018 0.00001 0.00012 -0.00012 -0.00009 0.00009 0.00012 0.00020 -0.00002 -0.00001 -0.00023 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00004 -0.00008 -0.00010 -0.00007 0.00040 -0.00010 0.00037 0.00001 -0.00005 0.00001 -0.00005 -0.00009 -0.00012 0.00013 0.00010 0.00009 0.00007 0.00011 0.00009 -0.00003 0.00009 -0.00050 -0.00038 -0.00248 -0.00254 -0.00253 -0.00200 -0.00206 -0.00206 -0.00001 0.00006 0.00006 0.00012 -0.00019 -0.00019 -0.00020 -0.00026 -0.00026 -0.00027 0.00011 0.00014 -0.00002 0.00002 -0.00196 -0.00194 -0.00187 -0.00183 -0.00181 -0.00175 -0.00004 -0.00002 -0.00011 -0.00008 0.00005 0.00004 0.00005 0.00012 0.00010 0.00012 0.00001 0.00022 -0.00038 -0.00029 -0.00001 0.00031 -0.00004 0.00000 0.00006 -0.00003 0.00010 -0.00001 -0.00003 0.00006 0.00000 -0.00007 -0.00001 -0.00012 -0.00003 -0.00005 0.00001 -0.00009 -0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00008 -0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00004 -0.00002 -0.00004 -0.00002 0.00044 -0.00003 0.00007 -0.00026 -0.00004 -0.00024 0.00019 -0.00008 -0.00011 0.00005 0.00005 -0.00008 -0.00007 0.00027 -0.00005 0.00006 -0.00027 0.00007 0.00004 0.00007 -0.00011 0.00004 0.00004 -0.00008 0.00007 -0.00006 -0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00004 0.00005 -0.00004 0.00007 -0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00012 0.00006 -0.00005 0.00006 0.00003 0.00001 0.00001 -0.00005 0.00000 0.00003 0.00001 0.00001 -0.00004 0.00000 0.00003 -0.00008 0.00008 -0.00011 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00091 -0.00113 -0.00093 -0.00115 -0.00067 -0.00090 0.00047 0.00021 0.00062 0.00036 0.00017 -0.00009 -0.00030 0.00002 0.00007 -0.00067 -0.00035 -0.00030 -0.00035 -0.00004 0.00001 -0.00017 -0.00024 0.00005 -0.00002 0.00026 0.00022 0.00004 0.00000 -0.00034 -0.00035 -0.00010 -0.00010 0.00041 0.00041 0.00014 0.00014 -0.00009 0.00032 -0.00003 0.00039 -0.00007 -0.00010 -0.00006 -0.00010 -0.00008 -0.00009 -0.00004 -0.00005 -0.00002 -0.00005 -0.00002 -0.00005 0.00005 0.00015 -0.00036 -0.00027 -0.00354 -0.00367 -0.00367 -0.00312 -0.00325 -0.00325 0.00019 0.00027 0.00022 0.00031 -0.00029 -0.00028 -0.00030 -0.00032 -0.00032 -0.00033 0.00003 0.00004 -0.00006 -0.00005 -0.00253 -0.00251 -0.00244 -0.00244 -0.00242 -0.00235 -0.00015 -0.00011 -0.00023 -0.00020 0.00005 0.00002 0.00007 0.00014 0.00011 0.00016 3.53498 3.55378 3.53801 2.90966 2.90608 2.94067 2.09479 2.67612 2.67342 2.67914 2.67365 2.67197 2.06893 2.67176 2.07521 2.66647 2.07134 2.66816 2.06640 2.70110 2.86938 2.69931 2.86879 2.67479 2.86814 2.67386 2.86852 2.07207 2.07265 2.08429 2.09258 2.09240 2.08460 2.09227 2.09233 2.09232 2.09244 2.08478 2.09247 2.08475 2.09250 1.96367 1.97263 1.85936 2.01599 1.85051 1.77984 2.12911 2.08644 2.06722 2.03891 2.18227 2.06088 1.85919 1.88774 2.00115 1.86368 1.91583 1.93012 2.12688 2.08580 2.07042 2.13793 2.07655 2.06870 2.09926 2.09283 2.09107 2.09411 2.10632 2.08250 2.08296 2.09566 2.10455 2.07716 2.09842 2.10760 2.07072 2.10974 2.10271 2.06712 2.11120 2.10486 2.11923 2.08489 2.07907 2.12915 2.07824 2.07579 1.94209 1.94683 1.94808 1.88059 1.88159 1.86083 1.94361 1.94709 1.94629 1.88118 1.88125 1.86056 1.94800 1.94647 1.94178 1.86012 1.88213 1.88155 1.94773 1.94093 1.94801 1.88105 1.86035 1.88198 0.80013 -2.30954 -1.52197 1.65154 2.82070 -0.28898 1.57151 -1.51812 -2.41095 0.78260 -0.45437 2.73918 0.98924 -1.10231 3.12901 -1.30726 2.88437 0.83250 2.97837 0.88682 -1.16505 -3.12694 0.00031 -0.01693 3.11033 3.12205 -0.02729 0.01125 -3.13810 -3.09140 0.04620 0.00198 3.13958 3.09240 -0.07372 0.00336 3.12043 0.01052 -3.13720 -3.11686 0.01861 -0.00331 -3.14126 -3.14093 0.00431 0.00058 -3.14136 -3.13327 0.00798 -0.00751 3.13092 -3.12491 0.01351 0.00163 3.13793 -3.13380 0.00250 -0.01032 2.09039 -2.11315 3.12507 -1.05741 1.02224 -0.00069 -3.13738 3.13723 0.00054 -0.00320 2.09948 -2.10542 -3.14108 -1.03840 1.03989 -0.00710 3.13483 3.13976 -0.00149 -1.02730 1.05117 -3.13055 2.10891 -2.09581 0.00566 0.00608 -3.13234 -3.14039 0.00436 1.04295 -3.13913 -1.03665 -2.09363 0.00747 2.10995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000014 0.009348 0.001819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.140690e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 7 7 7 5 6 7 22 8 10 9 11 12 23 13 24 16 25 17 26 14 18 15 19 16 20 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.8706 1.8805 1.8724 1.5399 1.5378 1.556 1.1085 1.4161 1.4147 1.4178 1.4148 1.414 1.0948 1.4138 1.0982 1.4111 1.0961 1.412 1.0935 1.4294 1.5184 1.4285 1.5181 1.4154 1.5178 1.4149 1.518 1.0965 1.0968 1.103 1.1073 1.1073 1.1031 1.1072 1.1072 1.1072 1.1073 1.1032 1.1073 1.1032 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 4 4 8 4 4 9 1 1 1 2 2 3 5 5 12 6 6 13 5 5 16 6 6 17 8 8 14 9 9 15 12 12 16 13 13 17 10 10 14 11 11 15 12 12 12 29 29 30 13 13 13 32 32 33 14 14 14 35 35 36 15 15 15 38 38 39 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 7 22 7 22 22 8 10 10 9 11 11 2 3 4 3 4 4 12 23 23 13 24 24 16 25 25 17 26 26 14 18 18 15 19 19 16 20 20 17 21 21 14 27 27 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 112.4847 113.0248 106.5291 115.5225 106.0286 101.9908 121.9777 119.5485 118.4489 116.8183 125.0324 118.0846 106.5276 108.1445 114.6602 106.7777 109.7844 110.5837 121.8586 119.504 118.6325 122.4919 118.975 118.5327 120.2746 119.9138 119.8101 119.9816 120.6859 119.3178 119.3431 120.0748 120.5811 119.013 120.2331 120.7536 118.6458 120.8751 120.4784 118.4372 120.9612 120.601 121.4225 119.4555 119.122 121.9904 119.0745 118.9349 111.2719 111.5518 111.6132 107.7531 107.804 106.6157 111.3599 111.5598 111.517 107.7839 107.786 106.6018 111.6115 111.5266 111.256 106.5755 107.8422 107.8006 111.6028 111.2055 111.6115 107.7752 106.5883 107.8284 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 7 22 22 5 5 7 7 22 22 5 5 5 6 6 6 22 22 22 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 8 8 18 18 8 8 8 14 14 14 9 9 19 19 9 9 9 15 15 15 12 12 20 20 12 12 12 16 16 16 13 13 21 21 13 13 13 17 17 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 17 17 17 17 21 21 21 21 21 8 10 8 10 8 10 9 11 9 11 9 11 1 2 3 1 2 3 1 2 3 12 23 12 23 16 25 16 25 13 24 13 24 17 26 17 26 14 18 14 18 15 19 15 19 14 27 14 27 15 28 15 28 16 20 16 20 29 30 31 29 30 31 17 21 17 21 32 33 34 32 33 34 10 27 10 27 35 36 37 35 36 37 11 28 11 28 38 39 40 38 39 45.8963 -132.2623 -87.1494 94.6921 161.6528 -16.5058 90.0139 -86.9941 -138.1729 44.8191 -26.0435 156.9485 56.6964 -63.1587 179.2748 -74.8624 165.2824 47.7159 170.6682 50.813 -66.7535 -179.1507 0.0319 -0.9726 178.2099 178.8656 -1.5762 0.6422 -179.7996 -177.1043 2.6673 0.119 179.8906 177.1579 -4.2472 0.1845 178.7793 0.6083 -179.7664 -178.5811 1.0442 -0.1859 -179.9748 -179.9585 0.2526 0.0377 -179.9813 -179.521 0.4601 -0.4292 179.3913 -179.0433 0.7772 0.0902 179.7818 -179.5331 0.1585 -0.3884 119.9806 -120.8643 179.2321 -60.3989 58.7562 -0.0505 -179.7745 179.7373 0.0132 -0.167 120.3074 -120.6145 -179.9521 -59.4778 59.6003 -0.4086 179.6103 179.8985 -0.0825 -58.7146 60.3714 -179.2271 120.9714 -119.9426 0.4588 0.3571 -179.4636 -179.9178 0.2615 59.7539 -179.8597 -59.3996 -119.9642 0.4222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:20,21,18,19,16,17,10,11,8,9,14,15,12,13,5,6,4,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s3s4;s5;s6;s5;s6;s8;s9;s12;s13;s10s14;s11s15;s12;s13;s14;s15;s4;s8;s9;s10;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006122 0.000000 3.030975 3.012462 0.000000 2.889488 2.817437 2.824122 0.000000 3.299860 3.268891 4.240542 1.539876 0.000000 3.546575 4.237740 3.162531 1.537836 2.558797 0.000000 1.870628 1.880464 1.872437 1.555971 2.581969 2.616861 0.000000 3.402437 4.323680 5.079493 2.585811 1.416144 3.060873 3.423962 0.000000 4.943355 5.167370 4.046670 2.518390 3.358428 1.417755 3.785586 3.957612 0.000000 4.371202 3.406215 5.090986 2.553658 1.414680 3.724263 3.457458 2.432183 4.197236 0.000000 3.406248 5.019485 3.510102 2.620003 3.439564 1.414780 3.182564 3.427013 2.429033 4.785010 0.000000 4.504952 5.252090 6.428644 3.892779 2.473562 4.412326 4.686474 1.413951 5.138636 2.836781 4.751882 0.000000 5.953318 6.518395 5.014025 3.849354 4.608511 2.482408 5.009710 4.937332 1.413804 5.493678 2.843812 6.037399 0.000000 5.347929 5.337223 7.022638 4.401816 2.862235 5.187801 5.225223 2.454225 5.733097 2.465176 5.814733 1.429388 6.749936 0.000000 5.867988 7.054371 5.242505 4.402398 5.156374 2.868710 5.329507 5.176155 2.449157 6.269306 2.472365 6.293223 1.428466 7.247983 0.000000 5.271088 4.512690 6.428964 3.856141 2.450553 4.884859 4.700307 2.800840 5.312056 1.411072 5.802195 2.446712 6.489824 1.415428 7.212648 0.000000 4.728861 6.386485 4.567553 3.895746 4.652339 2.447827 4.548770 4.505746 2.787966 5.945031 1.411989 5.699470 2.442847 6.811202 1.414931 6.889503 0.000000 5.234845 6.533339 7.481387 5.124609 3.856724 5.375091 5.813455 2.540987 6.125664 4.355052 5.366139 1.518406 6.794670 2.560686 6.788562 3.846582 6.106130 0.000000 7.393735 7.619518 6.201597 5.052311 5.718495 3.863894 6.287626 6.133274 2.542618 6.358677 4.361725 7.094383 1.518108 7.631015 2.561825 7.278257 3.844792 7.872637 0.000000 6.684718 6.671740 8.519212 5.919392 4.379933 6.663057 6.699980 3.852789 7.140475 3.852630 7.224809 2.563859 8.072238 1.517766 8.546373 2.546828 8.141179 2.980763 8.857511 0.000000 7.247787 8.557518 6.583093 5.920165 6.623082 4.386544 6.813351 6.530531 3.850099 7.712523 3.858611 7.543499 2.564320 8.531300 1.517954 8.582172 2.548121 7.860413 2.985669 9.741767 0.000000 3.780504 2.784237 2.953644 1.108534 2.138074 2.129602 2.089637 3.432641 2.545931 2.579420 3.435591 4.596131 3.950300 4.821752 4.792540 3.980033 4.559005 5.946900 4.904361 6.305937 6.279251 0.000000 3.108329 4.742445 4.914460 2.793279 2.175157 2.822851 3.473431 1.094846 3.868390 3.425988 2.728265 2.163695 4.647643 3.440128 4.592609 3.895458 3.728351 2.722571 5.976165 4.724930 5.885197 3.809252 0.000000 5.438571 5.047995 4.349082 2.675952 3.391058 2.173568 4.017255 4.258948 1.098154 3.865393 3.423666 5.321533 2.165177 5.643819 3.438715 4.994746 3.886109 6.474981 2.724913 7.019870 4.726603 2.267855 4.436601 0.000000 4.797598 3.124294 4.936819 2.748629 2.179309 4.013497 3.529424 3.430314 4.316479 1.096112 5.238205 3.932843 5.674245 3.452244 6.606544 2.174947 6.395057 5.451150 6.407575 4.721219 8.060276 2.329881 4.338635 3.764146 0.000000 2.616269 4.803900 3.424057 2.874484 3.570868 2.185497 2.967555 3.378431 3.431023 4.972123 1.093507 4.674293 3.936934 5.829586 3.451261 5.925980 2.168303 5.167440 5.454934 7.210169 4.716190 3.849795 2.541323 4.341759 5.499646 0.000000 6.197600 5.028231 7.186754 4.724309 3.439663 5.811089 5.514430 3.897317 6.111177 2.171435 6.818180 3.440032 7.298202 2.171723 8.130653 1.096497 7.894760 4.728777 7.947600 2.741349 9.486158 4.654345 4.991896 5.640975 2.495194 6.975110 0.000000 5.073715 7.106906 5.177315 4.783487 5.474515 3.435544 5.233742 5.137221 3.884736 6.824064 2.168375 6.257571 3.435905 7.483117 2.169491 7.701016 1.096808 6.441228 4.727358 8.752022 2.740329 5.535045 4.212513 4.982883 7.341287 2.480457 8.742131 0.000000 4.900537 6.662568 7.196369 5.066701 4.049708 5.080483 5.675627 2.634426 5.915765 4.855346 4.795522 2.176532 6.449012 3.478541 6.226322 4.623087 5.423458 1.102973 7.622947 4.072873 7.224416 6.007547 2.348983 6.441984 5.931905 4.512416 5.596544 5.613599 0.000000 5.515514 6.807921 8.022670 5.812184 4.512183 6.231521 6.291039 3.279321 7.083690 4.878759 6.197194 2.183345 7.821592 2.891038 7.793646 4.220750 7.016759 1.107323 8.935771 2.955151 8.883198 6.637761 3.498764 7.407440 5.953889 5.854477 4.989600 7.290821 1.785365 0.000000 6.250757 7.413700 8.314524 5.814614 4.518766 5.932465 6.683586 3.285072 6.474339 4.875777 5.967138 2.184092 7.011631 2.881125 7.043424 4.210353 6.536401 1.107296 7.934160 2.935925 7.991896 6.551694 3.498693 6.774797 5.951678 5.916396 4.973822 6.882164 1.785921 1.775808 0.000000 7.571020 7.367583 6.254483 4.969049 5.577378 4.056146 6.263844 6.183471 2.638931 5.987329 4.861111 7.088291 2.177500 7.424214 3.479819 6.903186 4.620303 8.021016 1.103143 8.631261 4.077865 4.602854 6.217610 2.353136 5.892104 5.937533 7.451017 5.594327 7.915924 9.061350 8.071334 0.000000 7.957583 8.199110 6.453140 5.756828 6.600999 4.522114 6.835754 7.057232 3.282505 7.282385 4.883806 8.093060 2.183080 8.668134 2.886959 8.279235 4.213563 8.858273 1.107189 9.927863 2.949890 5.569754 6.824956 3.500736 7.258809 5.952264 8.947026 4.978539 8.541648 9.912739 8.958030 1.785744 0.000000 8.020299 8.413956 7.132201 5.737287 6.181632 4.523111 7.057120 6.402579 3.283837 6.803026 4.884526 7.208069 2.182571 7.760468 2.887117 7.555074 4.215797 7.832541 1.107223 8.865817 2.951193 5.686519 6.225116 3.501273 6.966874 5.958838 8.219230 4.983887 7.580248 8.927187 7.749408 1.785795 1.775482 0.000000 7.311348 7.516882 9.109182 6.413939 4.901359 6.937133 7.343066 4.216554 7.290987 4.512595 7.422984 2.885097 8.062899 2.183434 8.489712 3.290592 8.177704 2.934490 8.758779 1.107203 9.563741 6.827803 4.965422 7.215365 5.410465 7.486987 3.521883 8.751947 3.996350 3.063251 2.479048 8.582635 9.850211 8.629255 0.000000 6.709484 6.918531 8.853270 6.418105 4.898659 7.206711 6.995596 4.224388 7.846012 4.506273 7.628301 2.894717 8.788691 2.182441 9.140042 3.283821 8.588045 2.957936 9.684376 1.107291 10.340484 6.911244 4.985190 7.815581 5.399682 7.459855 3.512294 9.102090 4.024508 2.521176 3.069477 9.523891 10.735828 9.710694 1.775244 0.000000 7.342055 6.894659 8.971452 6.389853 4.882225 7.252673 7.168304 4.630048 7.631688 4.052250 7.965796 3.480509 8.625408 2.175970 9.238723 2.642628 8.918372 4.072796 9.303354 1.103237 10.460824 6.608230 5.594955 7.360238 4.724136 8.005140 2.371399 9.602977 5.156782 4.022844 3.997250 8.954218 10.375578 9.340579 1.786495 1.786093 0.000000 7.843625 8.942555 6.762401 6.414602 7.277700 4.907092 7.246454 7.351614 4.220071 8.309871 4.514596 8.428645 2.892787 9.348048 2.183562 9.270516 3.285792 8.850506 2.955363 10.602418 1.107296 6.629223 6.759148 4.980005 8.531874 5.396079 10.129613 3.510548 8.246773 9.874128 9.002743 4.019682 2.509330 3.076430 10.462053 11.239459 11.265238 0.000000 7.318384 8.969231 6.893038 6.411139 7.095157 4.885571 7.147560 6.845379 4.624604 8.289096 4.055033 7.843611 3.480025 8.954352 2.175493 9.127983 2.644087 7.994376 4.077361 10.140168 1.103224 6.908156 6.060138 5.594266 8.717022 4.713684 10.089462 2.370505 7.234982 8.965591 8.163443 5.161296 4.015329 4.015379 9.952558 10.644225 10.936858 1.785798 0.000000 7.910684 9.141979 7.415266 6.398643 6.901227 4.909423 7.457958 6.727945 4.220741 7.894208 4.517997 7.585073 2.890607 8.514742 2.183687 8.631012 3.291171 7.826389 2.950531 9.616652 1.107316 6.728403 6.155741 4.979290 8.285543 5.406735 9.493640 3.521583 7.249462 8.887226 7.803194 4.015414 3.068567 2.505821 9.322811 10.266760 10.320965 1.775487 1.786418 0.000000 0.2625177 0.1864734 0.1367278 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= 263 263 263 263 263 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 75961 LenC2= 13361 LenP2D= 40561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.23D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2075.81689919091 -2074.61865527365 1.198243917261 -2075.98643146765 -1.367776194002 -2076.22139964631 -0.234968178660 -2076.22242217828 -0.001022531967 -2076.25367761989 -0.031255441618 -2076.25519140622 -0.001513786327 -2076.25619399201 -0.001002585786 -2076.25627151545 -0.000077523438 -2076.25627936249 -0.000007847040 -2076.25628436757 -0.000005005082 -2076.25639616769 -0.000111800126 -2076.25639665474 -0.000000487044 -2076.25639646991 0.000000184825 -2076.25639676680 -0.000000296890 -2076.25639677641 -0.000000009610 -2076.25639677659 -0.000000000177 -2076.25639677666 -0.000000000065 -2076.25639677671 -0.000000000056 -2076.25639678 19 2.070216749552e+03 -9.124876600155e+03 2.864143763253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22015266e-01 1.33994782e+00 -3.29162697e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008197595 -0.005689479 0.033849796 0.022734393 -0.007881668 -0.017000763 -0.026658232 -0.008396910 -0.004912326 -0.023843274 -0.016496800 -0.019155561 -0.002906628 -0.010440757 0.006325774 0.060622769 -0.045240072 -0.003413841 -0.000068469 0.030625363 -0.013085960 0.000256610 0.008293944 0.002179821 -0.013498964 0.012503951 -0.008832571 0.000896830 -0.000104330 -0.009975063 -0.023209826 0.010407467 0.031212215 -0.005839293 -0.004547230 0.015308740 0.001330522 0.007655072 -0.019628987 0.013776017 0.008000524 -0.012367255 -0.011837263 0.001432414 0.016703025 -0.003955181 -0.001481570 -0.007367096 0.001316686 -0.002542631 0.006263830 -0.000275288 0.000401493 0.006406732 -0.000749670 0.002809148 -0.005825140 0.005385204 0.003802172 -0.002523866 -0.005120580 0.002105325 0.003989628 0.001934331 -0.004770767 -0.004060674 -0.002984876 -0.002932430 0.003609537 0.002579061 0.000021913 -0.005825524 -0.003879426 -0.003913958 -0.004868839 0.008733079 -0.009087091 0.001419316 0.004405120 0.003046979 -0.003501447 -0.004513188 0.000900912 0.005030348 -0.003460662 -0.002293720 0.002896449 0.008234988 0.001482095 0.002917943 0.004325670 0.007472087 0.002994269 0.002885265 -0.000426609 -0.004171266 -0.008761203 0.002040856 -0.001006065 -0.004847838 0.007483518 0.001201044 0.002440390 0.005984231 0.006266566 0.006480802 0.000165081 0.006300359 0.001252887 0.000707421 -0.004947574 -0.007468329 0.002455144 -0.004609110 -0.000422104 -0.001580145 0.004805672 -0.003487927 0.008029057 -0.002602135 0.060622769 0.011681477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2076.28597769580 -2076.28602880937 -0.000051113576 -2076.28602860622 0.000000203154 -2076.28602898136 -0.000000375147 -2076.28602900977 -0.000000028409 -2076.28602901382 -0.000000004047 -2076.28602901414 -0.000000000317 -2076.28602901416 -0.000000000023 -2076.28602901419 -0.000000000025 -2076.28602901 9 2.068642019075e+03 -9.045613645023e+03 2.825464636546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716428 -100.712631 -100.711974 -10.075217 -9.949134 -9.920406 -9.918564 -9.914253 -9.913549 -9.913410 -9.912429 -9.903480 -9.902524 -9.901733 -9.901305 -9.901075 -9.899892 -9.894216 -9.894011 -9.893503 -9.892009 -9.195365 -9.191406 -9.190830 -7.021709 -7.017899 -7.017287 -7.007256 -7.006919 -7.003285 -7.002903 -7.002625 -7.002440 -0.851265 -0.788970 -0.780450 -0.755491 -0.751740 -0.738989 -0.704734 -0.693065 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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 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74387 1.22397 0.97503 1.01042 1.09481 0.90751 1.80094 1.80259 1.78319 0.22733 0.22711 0.22924 0.90163 0.92336 0.66993 0.89734 0.94550 0.55066 0.74387 1.22397 0.97498 1.01067 1.09416 0.90688 1.79262 1.79931 1.79476 0.22830 0.22756 0.22814 0.79231 0.87988 0.81963 0.73167 0.88527 0.77529 0.74387 1.22397 0.97494 1.01084 1.09467 0.90473 1.78657 1.79778 1.80229 0.22895 0.22767 0.22724 0.71345 0.86048 0.91888 0.60172 0.85190 0.92396 1.17431 0.81385 0.71645 0.67994 0.89205 0.80900 0.92891 0.10247 -0.04892 0.28021 1.17438 0.81390 0.75137 0.39045 0.85000 0.81821 0.91616 -0.07729 0.08569 -0.29367 1.17438 0.81392 0.75098 0.40904 0.84153 0.83197 0.90992 -0.03901 0.04357 -0.28267 1.17501 0.81350 0.72129 1.01385 0.72809 0.87272 0.72792 0.22010 0.17953 0.20765 1.17437 0.81382 0.75132 0.57600 0.89118 0.81033 0.91742 0.16528 0.20573 0.25615 1.17437 0.81391 0.74983 0.56993 0.86779 0.83493 0.91593 0.20404 0.23201 0.26897 1.17439 0.81400 0.75209 0.56273 0.87799 0.81767 0.91849 0.13834 0.20729 0.19246 1.17436 0.81399 0.75007 0.55161 0.87171 0.84380 0.90745 0.15510 0.20715 0.11575 1.17440 0.81388 0.75383 0.41623 0.87893 0.81172 0.88716 -0.06200 0.11246 -0.12265 1.17440 0.81390 0.75407 0.41638 0.86078 0.82210 0.89421 0.01337 0.08798 -0.17393 1.17441 0.81393 0.75534 0.42237 0.86058 0.80547 0.90715 -0.04221 0.11251 -0.13707 1.17441 0.81393 0.75456 0.42228 0.85029 0.82495 0.89995 0.01454 0.08734 -0.16615 1.17439 0.81402 0.75163 0.54267 0.88448 0.81551 0.91446 0.19621 0.20491 0.12723 1.17439 0.81400 0.75149 0.55195 0.86485 0.82833 0.91956 0.16021 0.17996 0.19652 1.17419 0.81430 0.72257 0.73583 0.93139 0.91648 0.88341 0.24294 0.21907 0.17960 1.17419 0.81430 0.72273 0.73566 0.91971 0.90638 0.90539 0.22238 0.20442 0.21369 1.17419 0.81430 0.72265 0.73307 0.88839 0.90801 0.93473 0.17853 0.20682 0.24873 1.17419 0.81430 0.72265 0.73312 0.89268 0.91329 0.92487 0.18266 0.21395 0.23901 0.50912 0.21593 0.51737 0.22443 0.51730 0.25218 0.51644 0.24525 0.51468 0.23001 0.51706 0.25221 0.51715 0.25292 0.51200 0.25464 0.50785 0.26595 0.50809 0.26782 0.51210 0.25641 0.50783 0.26592 0.50789 0.26618 0.50790 0.26690 0.50761 0.26481 0.51181 0.25887 0.50778 0.26561 0.51179 0.25802 0.50789 0.26679 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 Cl Cl Cl C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.085566 0.090739 0.106107 -0.348281 0.570793 0.546377 -0.659659 -0.561601 -0.631720 -0.455452 -0.390988 0.336035 0.336750 0.327519 0.323895 -0.425503 -0.441266 -0.819766 -0.818847 -0.809437 -0.810728 0.274955 0.258198 0.230520 0.238309 0.255303 0.230727 0.229931 0.233364 0.226192 0.224082 0.231488 0.226252 0.225926 0.225206 0.227581 0.229321 0.226610 0.230186 0.225317 0.00000 -1.28004763e-01 1.52577205e+00 3.89220681e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3254 3.8781 0.0989 3.8930 -131.3520 -153.8438 -135.9311 0.3701 -0.4600 -0.0308 9.0236 -13.4681 4.4445 0.3701 -0.4600 -0.0308 -17.9835 229.6148 28.6281 -9.6940 113.4522 13.6017 -3.3110 62.9668 15.6225 6.0326 -5905.1053 -3933.2514 -1414.0259 64.0563 30.5772 63.6356 -214.3429 15.0685 -223.5739 -1627.7873 -1208.7695 -894.0441 -67.3099 32.1933 15.7502 0 -2076.286029 5.129E-9 1.884E-5 6.7088253,-10.0132136,3.3043884,0.2751857,-0.3420093,-0.0228987 C01[X(C18H19Cl3)] -0.1280048 1.5257721 0.0389221 @ 0.000000538 0.000000748 -0.000004976 0.000034974 0.000000351 -0.000032375 0.000031137 0.000018008 0.000000501 0.000057544 0.000069765 0.000001563 -0.000028892 -0.000010968 0.000008532 -0.000007668 -0.000013858 -0.000023517 -0.000097977 -0.000010046 0.000043372 0.000017784 -0.000037958 0.000000917 -0.000012666 0.000001817 -0.000000629 0.000008584 0.000014908 -0.000000626 -0.000026297 0.000014767 0.000015426 0.000007953 -0.000005118 -0.000012496 -0.000011314 0.000000163 0.000021197 -0.000016877 0.000022225 0.000022860 0.000002168 0.000010073 -0.000029542 -0.000016341 0.000006657 -0.000003141 0.000028581 -0.000022513 -0.000019819 -0.000017128 0.000013818 0.000004144 0.000011726 -0.000001975 -0.000006167 0.000006405 -0.000014438 -0.000003909 0.000004378 -0.000008313 0.000014363 0.000013401 -0.000005085 0.000018102 0.000021954 0.000015641 -0.000012536 -0.000002049 -0.000003963 0.000005400 0.000008183 0.000000011 0.000010855 -0.000016677 -0.000004319 -0.000015464 -0.000003927 -0.000000470 0.000010357 0.000004105 0.000000345 -0.000009121 0.000006496 0.000015822 -0.000011133 -0.000011042 -0.000019499 0.000010060 0.000010107 -0.000029970 -0.000001380 -0.000009136 0.000004193 0.000015168 0.000013541 -0.000001299 -0.000003874 0.000003201 -0.000013944 -0.000001826 -0.000003324 0.000000291 -0.000015599 -0.000019742 0.000011921 0.000001551 -0.000001567 -0.000004428 0.000026494 0.000011475 -0.000006137 -0.000000075 -0.000001720 0.000006286 -0.000023890 0.000000107 -0.000013509 0.000001235 322.5515999999998 AuxInfo=1/0/N:20,21,18,19,16,17,10,11,8,9,14,15,12,13,5,6,4,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s3s4;s5;s6;s5;s6;s8;s9;s12;s13;s10s14;s11s15;s12;s13;s14;s15;s4;s8;s9;s10;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000043253 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H19Cl3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.5515999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,10,11,8,9,14,15,12,13,5,6,4,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s3s4;s5;s6;s5;s6;s8;s9;s12;s13;s10s14;s11s15;s12;s13;s14;s15;s4;s8;s9;s10;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14267.inp" -scrdir="/scratch/" chk=000043253-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 000043253 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 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000229 0.000066 0.080920 0.026912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.437095e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2075.2209633272 272 616 272 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.5515999999998 AuxInfo=1/0/N:20,21,18,19,16,17,10,11,8,9,14,15,12,13,5,6,4,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s3s4;s5;s6;s5;s6;s8;s9;s12;s13;s10s14;s11s15;s12;s13;s14;s15;s4;s8;s9;s10;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006122 0.000000 3.030975 3.012462 0.000000 2.889488 2.817437 2.824121 0.000000 3.299860 3.268890 4.240541 1.539877 0.000000 3.546575 4.237740 3.162530 1.537836 2.558797 0.000000 1.870628 1.880464 1.872436 1.555971 2.581969 2.616860 0.000000 3.402437 4.323680 5.079493 2.585812 1.416144 3.060873 3.423962 0.000000 4.943355 5.167369 4.046670 2.518389 3.358428 1.417754 3.785585 3.957612 0.000000 4.371201 3.406215 5.090986 2.553659 1.414680 3.724263 3.457458 2.432183 4.197236 0.000000 3.406248 5.019485 3.510102 2.620003 3.439564 1.414780 3.182564 3.427013 2.429033 4.785010 0.000000 4.504951 5.252089 6.428644 3.892779 2.473561 4.412326 4.686474 1.413950 5.138635 2.836781 4.751882 0.000000 5.953317 6.518394 5.014025 3.849353 4.608511 2.482407 5.009709 4.937332 1.413803 5.493677 2.843812 6.037399 0.000000 5.347929 5.337223 7.022638 4.401817 2.862236 5.187801 5.225224 2.454225 5.733097 2.465177 5.814734 1.429389 6.749936 0.000000 5.867987 7.054371 5.242504 4.402397 5.156374 2.868710 5.329507 5.176156 2.449156 6.269306 2.472365 6.293223 1.428466 7.247984 0.000000 5.271088 4.512690 6.428964 3.856142 2.450553 4.884859 4.700307 2.800840 5.312056 1.411073 5.802195 2.446712 6.489823 1.415428 7.212648 0.000000 4.728861 6.386485 4.567553 3.895746 4.652339 2.447828 4.548770 4.505746 2.787966 5.945030 1.411989 5.699470 2.442847 6.811202 1.414932 6.889503 0.000000 5.234844 6.533340 7.481387 5.124609 3.856724 5.375092 5.813455 2.540987 6.125664 4.355052 5.366138 1.518407 6.794670 2.560687 6.788562 3.846582 6.106130 0.000000 7.393735 7.619518 6.201598 5.052311 5.718496 3.863895 6.287626 6.133275 2.542619 6.358677 4.361725 7.094383 1.518109 7.631015 2.561825 7.278257 3.844793 7.872638 0.000000 6.684718 6.671741 8.519213 5.919393 4.379934 6.663057 6.699980 3.852789 7.140476 3.852631 7.224809 2.563860 8.072238 1.517766 8.546374 2.546828 8.141179 2.980764 8.857512 0.000000 7.247787 8.557518 6.583093 5.920165 6.623082 4.386544 6.813351 6.530531 3.850099 7.712523 3.858611 7.543499 2.564320 8.531301 1.517954 8.582172 2.548121 7.860412 2.985669 9.741767 0.000000 3.780505 2.784237 2.953644 1.108534 2.138075 2.129602 2.089637 3.432641 2.545931 2.579420 3.435591 4.596131 3.950300 4.821752 4.792540 3.980033 4.559005 5.946900 4.904361 6.305938 6.279251 0.000000 3.108328 4.742444 4.914459 2.793280 2.175157 2.822851 3.473430 1.094847 3.868389 3.425988 2.728265 2.163694 4.647643 3.440129 4.592609 3.895459 3.728351 2.722571 5.976165 4.724930 5.885197 3.809253 0.000000 5.438571 5.047996 4.349082 2.675952 3.391059 2.173568 4.017255 4.258949 1.098155 3.865392 3.423666 5.321533 2.165176 5.643819 3.438714 4.994746 3.886109 6.474981 2.724913 7.019871 4.726603 2.267855 4.436602 0.000000 4.797597 3.124294 4.936818 2.748629 2.179308 4.013497 3.529424 3.430314 4.316478 1.096111 5.238204 3.932843 5.674244 3.452244 6.606544 2.174947 6.395057 5.451150 6.407575 4.721220 8.060275 2.329881 4.338635 3.764146 0.000000 2.616269 4.803900 3.424057 2.874485 3.570868 2.185498 2.967554 3.378431 3.431023 4.972123 1.093508 4.674292 3.936934 5.829586 3.451262 5.925981 2.168303 5.167440 5.454935 7.210169 4.716191 3.849796 2.541323 4.341760 5.499646 0.000000 6.197600 5.028231 7.186754 4.724310 3.439663 5.811089 5.514430 3.897317 6.111177 2.171436 6.818180 3.440033 7.298201 2.171724 8.130653 1.096497 7.894760 4.728778 7.947601 2.741350 9.486158 4.654346 4.991896 5.640975 2.495194 6.975110 0.000000 5.073715 7.106906 5.177315 4.783487 5.474515 3.435544 5.233742 5.137221 3.884736 6.824064 2.168375 6.257571 3.435905 7.483117 2.169491 7.701016 1.096808 6.441228 4.727358 8.752022 2.740329 5.535046 4.212513 4.982883 7.341287 2.480458 8.742132 0.000000 4.900537 6.662567 7.196369 5.066701 4.049707 5.080483 5.675626 2.634425 5.915764 4.855346 4.795521 2.176532 6.449012 3.478541 6.226322 4.623086 5.423458 1.102972 7.622947 4.072873 7.224416 6.007548 2.348983 6.441984 5.931905 4.512415 5.596545 5.613600 0.000000 5.515513 6.807921 8.022670 5.812184 4.512182 6.231521 6.291039 3.279321 7.083689 4.878759 6.197194 2.183345 7.821591 2.891037 7.793646 4.220750 7.016759 1.107323 8.935771 2.955150 8.883198 6.637761 3.498764 7.407440 5.953888 5.854477 4.989600 7.290821 1.785365 0.000000 6.250757 7.413701 8.314525 5.814615 4.518766 5.932466 6.683586 3.285073 6.474339 4.875778 5.967139 2.184092 7.011632 2.881125 7.043425 4.210353 6.536401 1.107296 7.934161 2.935925 7.991897 6.551695 3.498694 6.774797 5.951678 5.916397 4.973823 6.882165 1.785922 1.775808 0.000000 7.571020 7.367582 6.254483 4.969049 5.577378 4.056146 6.263843 6.183471 2.638931 5.987329 4.861111 7.088291 2.177500 7.424215 3.479819 6.903186 4.620303 8.021016 1.103143 8.631262 4.077865 4.602854 6.217610 2.353136 5.892103 5.937533 7.451018 5.594327 7.915924 9.061350 8.071335 0.000000 7.957583 8.199109 6.453140 5.756828 6.600999 4.522114 6.835753 7.057232 3.282506 7.282384 4.883805 8.093060 2.183080 8.668134 2.886958 8.279235 4.213563 8.858273 1.107189 9.927863 2.949889 5.569754 6.824956 3.500736 7.258809 5.952265 8.947026 4.978538 8.541648 9.912739 8.958030 1.785744 0.000000 8.020299 8.413956 7.132201 5.737287 6.181633 4.523111 7.057119 6.402579 3.283837 6.803026 4.884525 7.208070 2.182571 7.760468 2.887117 7.555074 4.215797 7.832541 1.107222 8.865818 2.951193 5.686519 6.225117 3.501272 6.966873 5.958839 8.219231 4.983887 7.580249 8.927187 7.749409 1.785795 1.775481 0.000000 7.311348 7.516882 9.109182 6.413939 4.901359 6.937133 7.343066 4.216554 7.290986 4.512596 7.422984 2.885097 8.062899 2.183434 8.489712 3.290592 8.177704 2.934491 8.758779 1.107203 9.563741 6.827803 4.965422 7.215364 5.410465 7.486987 3.521883 8.751947 3.996350 3.063250 2.479048 8.582634 9.850211 8.629255 0.000000 6.709483 6.918531 8.853270 6.418105 4.898658 7.206712 6.995596 4.224388 7.846011 4.506273 7.628301 2.894717 8.788691 2.182441 9.140042 3.283821 8.588045 2.957937 9.684377 1.107290 10.340484 6.911244 4.985191 7.815581 5.399682 7.459855 3.512294 9.102090 4.024508 2.521176 3.069477 9.523892 10.735828 9.710694 1.775245 0.000000 7.342054 6.894658 8.971452 6.389853 4.882224 7.252673 7.168304 4.630047 7.631687 4.052250 7.965796 3.480509 8.625407 2.175969 9.238723 2.642627 8.918372 4.072797 9.303354 1.103238 10.460824 6.608230 5.594955 7.360238 4.724136 8.005140 2.371399 9.602977 5.156782 4.022844 3.997250 8.954218 10.375578 9.340579 1.786496 1.786093 0.000000 7.843625 8.942555 6.762401 6.414602 7.277700 4.907092 7.246453 7.351614 4.220071 8.309871 4.514596 8.428645 2.892788 9.348049 2.183562 9.270516 3.285792 8.850505 2.955363 10.602418 1.107296 6.629223 6.759148 4.980005 8.531874 5.396080 10.129613 3.510547 8.246773 9.874128 9.002743 4.019682 2.509330 3.076430 10.462053 11.239460 11.265238 0.000000 7.318384 8.969231 6.893038 6.411139 7.095157 4.885571 7.147560 6.845379 4.624604 8.289096 4.055033 7.843610 3.480026 8.954352 2.175493 9.127983 2.644087 7.994375 4.077361 10.140168 1.103225 6.908156 6.060138 5.594266 8.717022 4.713684 10.089462 2.370505 7.234982 8.965591 8.163444 5.161296 4.015328 4.015379 9.952557 10.644226 10.936858 1.785798 0.000000 7.910684 9.141979 7.415266 6.398643 6.901228 4.909423 7.457957 6.727946 4.220741 7.894208 4.517997 7.585073 2.890608 8.514742 2.183687 8.631012 3.291171 7.826389 2.950531 9.616652 1.107316 6.728403 6.155741 4.979290 8.285543 5.406736 9.493640 3.521583 7.249462 8.887226 7.803194 4.015413 3.068567 2.505821 9.322810 10.266761 10.320964 1.775487 1.786419 0.000000 C18H19Cl3 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 0 322.5515999999998 AuxInfo=1/0/N:20,21,18,19,16,17,10,11,8,9,14,15,12,13,5,6,4,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s3s4;s5;s6;s5;s6;s8;s9;s12;s13;s10s14;s11s15;s12;s13;s14;s15;s4;s8;s9;s10;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2625177 0.1864734 0.1367278 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= 15576 NPrTT= 75961 LenC2= 13361 LenP2D= 40561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.23D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2075.88743706681 -2074.09672216442 1.790714902384 -2075.91695921669 -1.820237052264 -2076.27612536910 -0.359166152410 -2076.28148135545 -0.005355986359 -2076.28567192578 -0.004190570329 -2076.28586947673 -0.000197550944 -2076.28595634360 -0.000086866869 -2076.28598204744 -0.000025703848 -2076.28600989678 -0.000027849339 -2076.28601347640 -0.000003579615 -2076.28601672083 -0.000003244431 -2076.28601719547 -0.000000474637 -2076.28601703685 0.000000158611 -2076.28601762263 -0.000000585776 -2076.28601766890 -0.000000046272 -2076.28601767035 -0.000000001450 -2076.28601767060 -0.000000000249 -2076.28601767058 0.000000000025 -2076.28601767 19 2.068641958115e+03 -9.045613725216e+03 2.825464786103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447755. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 4.31D+02 6.38D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 8.84D+01 1.49D+00. 120 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 5.40D-01 1.04D-01. 120 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 3.03D-04 1.67D-03. 78 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 5.89D-08 1.67D-05. 8 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 6.76D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.95D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 569 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.438 3.158 199.805 11.081 -11.432 205.642 447.487 4.966 330.995 32.710 -34.218 438.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4219.800S 2017-05-12T01:37:33.000+02:00 -100.71644 -100.71263 -100.71198 -10.07522 -9.94914 -9.92040 -9.91857 -9.91424 -9.91355 -9.91340 -9.91241 -9.90347 -9.90251 -9.90173 -9.90131 -9.90107 -9.89989 -9.89422 -9.89401 -9.89351 -9.89201 -9.19537 -9.19141 -9.19083 -7.02172 -7.01790 -7.01729 -7.00726 -7.00692 -7.00329 -7.00291 -7.00263 -7.00244 -0.85126 -0.78897 -0.78045 -0.75549 -0.75174 -0.73899 -0.70473 -0.69306 -0.69031 -0.67029 -0.63127 -0.62641 -0.61015 -0.60055 -0.55040 -0.54182 -0.53593 -0.51688 -0.49910 -0.45491 -0.44919 -0.44054 -0.42222 -0.41861 -0.41301 -0.40644 -0.39436 -0.38743 -0.38630 -0.38400 -0.36802 -0.36401 -0.35802 -0.35540 -0.35518 -0.35410 -0.34324 -0.34159 -0.33997 -0.32940 -0.31321 -0.30887 -0.30602 -0.29980 -0.29743 -0.29500 -0.29384 -0.28628 -0.27817 -0.26898 -0.26714 -0.25769 -0.22380 -0.21812 -0.21277 -0.20426 -0.08731 -0.04824 -0.04411 -0.03439 -0.03408 -0.03055 -0.02213 0.07801 0.08194 0.08602 0.08793 0.09299 0.09767 0.11159 0.11452 0.11985 0.12703 0.13131 0.13822 0.14173 0.14349 0.14470 0.14617 0.14831 0.15043 0.16424 0.16934 0.17254 0.18438 0.18667 0.19226 0.19756 0.20056 0.20963 0.21174 0.21932 0.22680 0.23562 0.23705 0.24193 0.24854 0.26493 0.26955 0.27669 0.28220 0.28334 0.28873 0.29741 0.30239 0.30515 0.32606 0.33083 0.33792 0.34498 0.34971 0.35498 0.36387 0.36513 0.36674 0.37239 0.37820 0.38228 0.38579 0.39205 0.39260 0.39630 0.40465 0.40964 0.41691 0.41883 0.43294 0.43635 0.43859 0.43989 0.44496 0.46300 0.47322 0.48208 0.49013 0.49220 0.50717 0.51292 0.51983 0.54099 0.55198 0.55938 0.56766 0.57226 0.57989 0.60032 0.61320 0.62683 0.63781 0.63856 0.64961 0.65401 0.66631 0.68186 0.70461 0.71986 0.72452 0.74153 0.75476 0.76317 0.76427 0.78430 0.79461 0.80862 0.81562 0.83473 0.84601 0.86259 0.86599 0.90721 0.91142 0.92501 0.94998 0.96576 0.97481 0.98518 0.98833 1.00717 1.01052 1.01393 1.03457 1.04491 1.04886 1.06777 1.07776 1.08545 1.09890 1.10926 1.12614 1.14627 1.15224 1.17378 1.18586 1.18839 1.19687 1.21755 1.22738 1.23883 1.27863 1.33928 1.36232 1.36527 1.41946 1.44743 1.48649 1.49981 5.86953 5.87125 5.88468 5.90013 5.91487 5.91727 5.93354 5.93998 5.94550 8.62524 8.75708 8.79197 22.29577 22.38723 22.45689 22.55542 22.56563 22.59415 22.61537 22.62676 22.63583 22.64355 22.64707 22.68666 22.68914 22.69769 22.72640 22.73558 22.80442 22.82349 217.50773 217.64360 217.67995 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 Cl Cl Cl C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.085650 0.090886 0.106046 -0.348576 0.570851 0.546523 -0.659766 -0.561537 -0.631742 -0.455517 -0.391091 0.336459 0.336706 0.327343 0.324000 -0.425529 -0.441220 -0.819852 -0.818984 -0.809638 -0.810793 0.275048 0.258175 0.230485 0.238323 0.255316 0.230721 0.229907 0.233364 0.226195 0.224084 0.231506 0.226285 0.225978 0.225269 0.227627 0.229344 0.226615 0.230191 0.225346 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 Cl Cl Cl C C C C C C C C C C C C C C C C C C 0.085650 0.090886 0.106046 -0.073528 0.570851 0.546523 -0.659766 -0.303362 -0.401257 -0.217194 -0.135775 0.336459 0.336706 0.327343 0.324000 -0.194808 -0.211312 -0.136209 -0.135215 -0.127398 -0.128642 0.00000 2.04543220e-01 -1.50056887e+00 -2.28338809e-01 2.72438150e+02 3.15752052e+00 1.99804861e+02 1.10811029e+01 -1.14324319e+01 2.05642341e+02 -10.2595 -2.3371 -0.0026 -0.0010 -0.0005 5.0162 22.2748 28.9710 42.7375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2526 28.9180 42.6736 50.8941 60.4355 101.3158 117.9888 120.9741 139.5504 146.2441 165.9069 168.6760 179.8424 182.4437 193.4703 208.3506 217.2744 230.0574 266.9191 277.0082 290.8960 291.6693 318.5154 330.5877 362.3508 410.3076 437.7204 442.3292 443.4546 498.5278 499.6728 545.4781 552.5886 576.5350 607.3571 614.5236 685.7818 690.6280 721.5052 735.6990 739.7458 743.6362 787.2352 812.0568 832.7132 842.5608 893.1576 898.7821 910.1447 947.3352 949.8084 969.6246 988.5565 992.9979 995.7212 1005.4986 1029.7652 1030.3153 1033.5785 1053.2773 1053.5402 1131.5880 1133.2158 1154.5487 1177.9461 1208.3751 1220.0214 1242.0204 1251.2877 1259.2136 1293.0722 1299.6226 1313.0997 1375.7192 1377.8847 1392.1263 1393.2675 1403.7578 1405.2697 1410.3172 1413.7589 1462.0385 1462.5873 1468.9897 1469.9984 1475.9043 1476.0539 1476.9553 1477.3737 1498.1957 1501.7648 1582.2705 1584.6137 1621.5345 1623.6102 2967.8221 2968.3980 2970.0194 2970.2640 2999.0942 3038.8893 3039.2471 3043.0160 3043.5422 3082.4925 3082.7368 3085.0817 3086.6333 3107.7234 3118.3564 3122.1026 3140.7237 3145.0656 3165.2045 3.9658 4.3102 4.1898 9.4221 5.6024 6.3723 1.1596 1.1300 2.7501 2.3785 1.2418 1.1981 8.0607 7.7406 7.1459 3.0212 3.1108 3.4202 17.7629 15.1082 2.6121 2.5953 4.0895 5.1987 8.4369 3.0842 2.9111 2.8167 2.8426 4.8222 4.7522 4.7125 3.9898 5.2454 5.3125 4.4390 6.3220 7.3096 3.1988 3.5289 3.4292 3.8819 2.8815 4.4005 1.6303 1.4090 1.4423 1.5258 3.5769 2.2155 1.4804 1.3525 1.7100 1.6089 1.5944 1.6210 1.7066 1.4543 2.5807 1.6509 1.6471 2.2224 2.2466 1.7128 1.5760 1.7108 1.8890 1.5548 3.2854 3.0153 1.3932 1.4898 1.4644 4.5361 4.1594 1.2399 1.2394 1.3314 1.3017 2.2548 2.2386 1.0469 1.0473 1.1971 1.1577 1.0537 1.0483 1.1523 1.1729 2.3760 2.4297 6.4732 6.1216 6.2975 6.3489 1.0376 1.0374 1.0383 1.0380 1.0820 1.0969 1.0969 1.0967 1.0968 1.0985 1.0985 1.0978 1.0976 1.0910 1.0872 1.0894 1.0940 1.0938 1.0939 0.0012 0.0021 0.0045 0.0144 0.0121 0.0385 0.0095 0.0097 0.0316 0.0300 0.0201 0.0201 0.1536 0.1518 0.1576 0.0773 0.0865 0.1067 0.7456 0.6830 0.1302 0.1301 0.2444 0.3347 0.6527 0.3059 0.3286 0.3247 0.3293 0.7061 0.6991 0.8261 0.7178 1.0273 1.1546 0.9877 1.7518 2.0542 0.9811 1.1254 1.1056 1.2648 1.0522 1.7097 0.6661 0.5893 0.6779 0.7262 1.7457 1.1714 0.7869 0.7492 0.9846 0.9347 0.9314 0.9656 1.0663 0.9096 1.6243 1.0791 1.0772 1.6767 1.6998 1.3451 1.2884 1.4718 1.6566 1.4132 3.0308 2.8170 1.3724 1.4826 1.4876 5.0582 4.6527 1.4158 1.4176 1.5457 1.5146 2.6424 2.6362 1.3184 1.3199 1.5220 1.4739 1.3524 1.3456 1.4809 1.5083 3.1421 3.2286 9.5484 9.0565 9.7560 9.8608 5.3847 5.3857 5.3961 5.3956 5.7338 5.9684 5.9694 5.9836 5.9860 6.1496 6.1507 6.1563 6.1610 6.2080 6.2290 6.2564 6.3579 6.3744 6.4572 0.1481 0.0269 0.3979 0.0220 0.0701 0.2319 0.0208 0.1294 1.5075 0.7492 1.2648 0.8507 0.1912 0.9047 0.7022 0.8490 0.9650 2.3526 0.2444 1.7422 0.0287 0.0263 1.3712 2.0468 3.6768 2.2981 0.4731 4.2095 3.6197 10.4202 9.1281 4.1261 1.4393 30.1183 61.7274 14.2947 74.8735 111.8196 4.9217 8.0169 20.9659 19.8900 7.8436 17.8155 13.3802 26.6060 5.2860 2.6488 8.0479 0.7100 0.9542 1.7619 2.2224 2.8843 5.8426 23.5140 2.0223 12.9165 48.3705 0.0425 0.0260 7.7977 9.7369 4.0485 4.1196 3.4945 0.6769 4.1940 2.6158 1.9248 0.5972 2.8305 8.5861 1.3774 1.7597 6.7649 5.8129 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