Gaussian 09 GINC-KIMIK2077 CBGUSER 000224223 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.1072999999998 0 1 AuxInfo=1/0/N:19,20,14,16,15,17,8,10,9,11,6,7,12,13,4,5,3,18,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s1s12s13;s14s16;s15s17;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23603.inp" -scrdir="/scratch/" chk=000224223.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224223 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 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 18 3 4 5 21 6 7 8 10 9 11 12 22 13 23 14 24 15 25 16 26 17 27 18 28 18 29 19 30 20 31 19 32 20 33 34 35 1.9126 1.5178 1.5186 1.5187 1.1295 1.4057 1.4022 1.4048 1.4016 1.4045 1.4019 1.3965 1.09 1.3983 1.0918 1.3966 1.0886 1.3967 1.0886 1.3981 1.0903 1.398 1.09 1.3969 1.0907 1.3954 1.0908 1.399 1.0889 1.3988 1.0889 1.3976 1.089 1.3978 1.0891 1.0879 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 6 2 2 8 2 2 9 3 3 12 3 3 13 4 4 14 5 5 15 4 4 16 5 5 17 6 6 18 7 7 18 8 8 19 9 9 20 10 10 19 11 11 20 1 1 12 14 14 16 15 15 17 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 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 18 18 18 19 19 19 20 20 20 4 5 21 5 21 21 6 7 7 8 10 10 9 11 11 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 18 29 29 19 30 30 20 31 31 19 32 32 20 33 33 12 13 13 16 34 34 17 35 35 112.0411 111.6985 106.8816 111.8828 106.9239 107.0323 118.618 121.9737 119.4078 118.6577 121.8869 119.4546 118.698 121.8227 119.4783 120.5532 120.0405 119.4043 120.4887 120.193 119.3178 120.1898 120.1344 119.6746 120.1711 120.1288 119.6983 120.1382 120.2127 119.6481 120.1256 120.2397 119.6342 119.0129 120.1115 120.8755 119.11 119.9712 120.9188 120.2073 119.838 119.9547 120.2151 119.828 119.9569 120.2932 119.7164 119.9903 120.2885 119.7242 119.9873 119.2476 119.3262 121.4262 119.7161 120.1089 120.175 119.7201 120.1161 120.1638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 21 21 3 3 5 5 21 21 3 3 4 4 21 21 2 2 7 7 2 2 6 6 2 2 10 10 2 2 8 8 2 2 11 11 2 2 9 9 3 3 22 22 3 3 23 23 4 4 24 24 5 5 25 25 4 4 26 26 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 7 6 7 6 7 8 10 8 10 8 10 9 11 9 11 9 11 12 22 12 22 13 23 13 23 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 18 28 18 28 18 29 18 29 19 30 19 30 20 31 20 31 19 32 19 32 20 33 20 33 1 13 1 13 1 12 1 12 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 35 -155.8585 24.4209 77.7099 -102.0106 -39.0468 141.2327 81.0918 -98.591 -152.5767 27.7406 -35.6946 144.6227 -151.7433 28.62 81.7388 -97.8979 -35.0779 145.2854 179.9772 -0.5292 -0.2949 179.1987 -179.8765 -0.1418 0.4051 -179.8602 -179.9282 -0.3091 -0.2376 179.3816 -179.9789 -0.345 0.3409 179.9747 -179.9616 -0.4449 -0.3162 179.2005 -179.9354 -0.1705 0.4307 -179.8044 0.0166 179.969 -179.4802 0.4721 -0.2346 179.7425 -179.9717 0.0054 0.0086 179.9917 -179.6123 0.3708 0.0117 179.9781 -179.5071 0.4593 -0.2164 179.7345 -179.8522 0.0987 -0.242 179.7295 179.9917 -0.0368 -179.8951 0.1582 0.1529 -179.7937 -179.9967 -0.05 0.0264 179.973 0.1182 -179.8703 -179.8649 0.1466 0.1797 -179.8478 -179.7867 0.1859 -0.0146 179.974 -179.9653 0.0232 -0.0647 179.9627 179.9639 -0.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 11175 NPrTT= 56730 LenC2= 10283 LenP2D= 33630. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 6.10D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00523 0.00545 0.01407 0.01433 0.01456 0.02002 0.02025 0.02056 0.02077 0.02081 0.02084 0.02085 0.02090 0.02093 0.02106 0.02107 0.02110 0.02115 0.02117 0.02119 0.02120 0.02121 0.02122 0.02126 0.02131 0.02137 0.02140 0.02144 0.02245 0.05454 0.06460 0.06525 0.15709 0.15947 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16025 0.16219 0.18780 0.19210 0.19916 0.21423 0.21994 0.22000 0.22000 0.22021 0.22072 0.23495 0.23556 0.24207 0.24376 0.25001 0.25144 0.25894 0.30422 0.30538 0.31449 0.32774 0.34647 0.34707 0.34727 0.34809 0.34838 0.34912 0.34923 0.34937 0.34940 0.34960 0.34973 0.35057 0.35059 0.35593 0.41563 0.41612 0.41683 0.41720 0.41799 0.41982 0.44867 0.45236 0.45353 0.45569 0.45615 0.45802 0.45944 0.45990 0.46074 0.46188 0.47167 0.50812 RFO step: Lambda=-4.14626314D-08. 1 2 3 0.00242314 0.00000271 0.00000000 0.00000157 0.00000002 0.00000002 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 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 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 3.71820 2.90836 2.91023 2.90971 2.09766 2.68097 2.67551 2.68229 2.67669 2.68171 2.67724 2.66730 2.07271 2.67354 2.06938 2.66721 2.07408 2.66752 2.07383 2.67306 2.07021 2.67251 2.07035 2.66523 2.06682 2.66092 2.06704 2.67407 2.07099 2.67418 2.07100 2.67026 2.07118 2.67047 2.07106 2.07070 2.07069 1.96431 1.96229 1.85224 1.96874 1.85268 1.85222 2.07812 2.14028 2.06456 2.07559 2.13820 2.06912 2.07747 2.13588 2.06954 2.12032 2.08630 2.07655 2.11505 2.09112 2.07692 2.11137 2.08278 2.08902 2.11049 2.08228 2.09040 2.10571 2.08734 2.09002 2.10629 2.08707 2.08972 2.07211 2.10574 2.10533 2.07676 2.10169 2.10473 2.09532 2.09230 2.09557 2.09571 2.09236 2.09511 2.10051 2.08849 2.09418 2.09954 2.08915 2.09449 2.08144 2.08417 2.11756 2.08434 2.09900 2.09983 2.08479 2.09866 2.09973 -2.70617 0.45862 1.33067 -1.78772 -0.68694 2.47785 1.34276 -1.77358 -2.69745 0.46939 -0.67620 2.49064 -2.65680 0.51122 1.38237 -1.73280 -0.63917 2.52885 -3.11928 0.01569 0.00012 3.13509 3.11698 -0.03947 -0.00158 3.12515 -3.11701 0.01933 0.00034 3.13668 3.11507 -0.04276 -0.00136 3.12399 -3.11724 0.01914 -0.00106 3.13532 3.11531 -0.04168 0.00003 3.12622 0.00221 -3.13752 -3.13280 0.01066 0.00066 3.13872 -3.12619 0.01187 0.00155 -3.13769 -3.13476 0.00918 0.00163 -3.13719 -3.13473 0.00964 0.00049 3.13787 -3.12484 0.01254 0.00043 3.13789 -3.12574 0.01172 -3.13889 -0.00317 0.00084 3.13655 3.13747 0.00177 -0.00058 -3.13628 -0.00242 -3.13861 3.13682 0.00063 -0.00115 -3.13803 3.13767 0.00079 0.00141 3.13760 -3.13595 0.00024 0.00013 3.13700 -3.13732 -0.00044 -0.00007 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00004 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 0.00000 0.00012 0.00003 -0.00011 -0.00004 0.00006 0.00001 -0.00007 -0.00003 -0.00003 -0.00004 -0.00002 -0.00014 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00007 0.00008 0.00006 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00008 0.00008 0.00013 -0.00002 -0.00004 0.00018 -0.00023 0.00004 -0.00010 0.00005 0.00006 0.00002 -0.00005 0.00003 -0.00010 0.00007 0.00003 -0.00004 0.00001 0.00004 -0.00005 0.00005 0.00000 -0.00003 0.00007 -0.00004 -0.00002 0.00013 -0.00011 0.00000 0.00012 -0.00012 0.00017 -0.00015 -0.00002 0.00011 -0.00011 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00012 0.00006 -0.00018 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00192 0.00229 0.00187 0.00223 0.00191 0.00227 -0.00243 -0.00265 -0.00248 -0.00271 -0.00248 -0.00270 0.00072 0.00073 0.00077 0.00078 0.00075 0.00076 0.00033 0.00019 -0.00002 -0.00016 -0.00034 -0.00034 0.00002 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-0.00297 -0.00317 -0.00309 -0.00330 -0.00307 -0.00328 0.00113 0.00103 0.00121 0.00111 0.00113 0.00103 0.00033 0.00037 -0.00016 -0.00013 -0.00040 -0.00041 0.00011 0.00010 -0.00030 -0.00037 -0.00011 -0.00018 0.00025 0.00044 0.00005 0.00025 -0.00003 -0.00005 0.00007 0.00004 0.00002 0.00001 -0.00008 -0.00009 0.00009 -0.00003 0.00006 -0.00007 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00008 0.00004 -0.00005 -0.00007 -0.00003 -0.00004 0.00011 0.00007 -0.00009 -0.00013 0.00009 0.00001 0.00009 0.00001 0.00003 0.00003 0.00015 0.00016 -0.00007 -0.00008 -0.00007 -0.00008 0.00015 0.00008 0.00019 0.00013 0.00006 0.00012 0.00007 0.00013 -0.00020 -0.00014 -0.00016 -0.00010 -0.00007 -0.00014 0.00001 -0.00006 3.71770 2.90829 2.91039 2.90969 2.09759 2.68090 2.67560 2.68231 2.67662 2.68166 2.67722 2.66728 2.07270 2.67339 2.06939 2.66717 2.07408 2.66755 2.07384 2.67310 2.07020 2.67248 2.07036 2.66523 2.06688 2.66104 2.06710 2.67410 2.07100 2.67415 2.07100 2.67023 2.07118 2.67050 2.07106 2.07070 2.07070 1.96424 1.96213 1.85234 1.96892 1.85271 1.85214 2.07835 2.14005 2.06454 2.07545 2.13833 2.06915 2.07754 2.13578 2.06957 2.12027 2.08639 2.07651 2.11505 2.09110 2.07695 2.11135 2.08279 2.08902 2.11047 2.08235 2.09036 2.10571 2.08745 2.08992 2.10629 2.08715 2.08964 2.07232 2.10557 2.10530 2.07691 2.10159 2.10468 2.09533 2.09230 2.09556 2.09572 2.09233 2.09513 2.10050 2.08847 2.09420 2.09953 2.08914 2.09451 2.08162 2.08426 2.11729 2.08433 2.09898 2.09986 2.08478 2.09866 2.09974 -2.70442 0.46089 1.33238 -1.78550 -0.68513 2.48018 1.33979 -1.77675 -2.70055 0.46609 -0.67928 2.48736 -2.65567 0.51225 1.38357 -1.73169 -0.63804 2.52988 -3.11895 0.01606 -0.00004 3.13496 3.11658 -0.03988 -0.00147 3.12525 -3.11731 0.01895 0.00024 3.13650 3.11532 -0.04232 -0.00131 3.12424 -3.11727 0.01909 -0.00099 3.13536 3.11533 -0.04167 -0.00005 3.12614 0.00230 -3.13755 -3.13274 0.01060 0.00067 3.13872 -3.12617 0.01188 0.00156 -3.13773 -3.13468 0.00921 0.00158 -3.13726 -3.13476 0.00960 0.00060 3.13793 -3.12493 0.01240 0.00052 3.13790 -3.12565 0.01173 -3.13886 -0.00314 0.00099 3.13671 3.13740 0.00168 -0.00064 -3.13636 -0.00227 -3.13852 3.13701 0.00076 -0.00109 -3.13791 3.13774 0.00092 0.00121 3.13745 -3.13611 0.00014 0.00005 3.13687 -3.13731 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000011 0.009183 0.002423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.400670e-08 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 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 18 3 4 5 21 6 7 8 10 9 11 12 22 13 23 14 24 15 25 16 26 17 27 18 28 18 29 19 30 20 31 19 32 20 33 34 35 1.9676 1.539 1.54 1.5398 1.11 1.4187 1.4158 1.4194 1.4164 1.4191 1.4167 1.4115 1.0968 1.4148 1.0951 1.4114 1.0976 1.4116 1.0974 1.4145 1.0955 1.4142 1.0956 1.4104 1.0937 1.4081 1.0938 1.4151 1.0959 1.4151 1.0959 1.413 1.096 1.4132 1.096 1.0958 1.0958 -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 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 3 3 3 4 4 5 2 2 6 2 2 8 2 2 9 3 3 12 3 3 13 4 4 14 5 5 15 4 4 16 5 5 17 6 6 18 7 7 18 8 8 19 9 9 20 10 10 19 11 11 20 1 1 12 14 14 16 15 15 17 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 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 18 18 18 19 19 19 20 20 20 4 5 21 5 21 21 6 7 7 8 10 10 9 11 11 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 18 29 29 19 30 30 20 31 31 19 32 32 20 33 33 12 13 13 16 34 34 17 35 35 112.5468 112.4307 106.1253 112.8005 106.1509 106.1241 119.0674 122.6289 118.2908 118.9227 122.5101 118.5518 119.0302 122.3768 118.5761 121.4854 119.5362 118.9773 121.1836 119.8122 118.9988 120.9728 119.3344 119.6922 120.9223 119.3058 119.7713 120.6485 119.5958 119.7493 120.6815 119.5804 119.7322 118.7233 120.6499 120.6267 118.9895 120.418 120.5922 120.0527 119.8799 120.0672 120.0756 119.8831 120.0411 120.3502 119.6616 119.9878 120.295 119.6992 120.0053 119.2577 119.4144 121.327 119.4239 120.2638 120.3116 119.4494 120.2442 120.3058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 21 21 3 3 5 5 21 21 3 3 4 4 21 21 2 2 7 7 2 2 6 6 2 2 10 10 2 2 8 8 2 2 11 11 2 2 9 9 3 3 22 22 3 3 23 23 4 4 24 24 5 5 25 25 4 4 26 26 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 7 6 7 6 7 8 10 8 10 8 10 9 11 9 11 9 11 12 22 12 22 13 23 13 23 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 18 28 18 28 18 29 18 29 19 30 19 30 20 31 20 31 19 32 19 32 20 33 20 33 1 13 1 13 1 12 1 12 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 -155.0524 26.2771 76.242 -102.4286 -39.3589 141.9705 76.9345 -101.6188 -154.5528 26.8939 -38.7435 142.7032 -152.2232 29.2909 79.2038 -99.2822 -36.6215 144.8925 -178.7215 0.8992 0.007 179.6277 178.5898 -2.2617 -0.0906 179.0579 -178.5914 1.1072 0.0197 179.7183 178.4804 -2.45 -0.078 178.9916 -178.6047 1.0967 -0.0607 179.6407 178.4941 -2.3881 0.0015 179.1194 0.1266 -179.7664 -179.4961 0.6109 0.038 179.8352 -179.1174 0.6799 0.0889 -179.7765 -179.6087 0.5258 0.0934 -179.7478 -179.6066 0.5522 0.0282 179.7865 -179.04 0.7183 0.0249 179.788 -179.0916 0.6715 -179.8449 -0.1819 0.0481 179.7112 179.7638 0.1013 -0.033 -179.6956 -0.1385 -179.829 179.7266 0.0362 -0.0657 -179.7958 179.7753 0.0452 0.0808 179.7711 -179.6767 0.0136 0.0072 179.7371 -179.7551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.1072999999998 AuxInfo=1/0/N:19,20,14,16,15,17,8,10,9,11,6,7,12,13,4,5,3,18,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s1s12s13;s14s16;s15s17;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.218510 0.000000 4.701209 1.517809 0.000000 6.958152 1.518556 2.517870 0.000000 6.919932 1.518658 2.512869 2.516225 0.000000 4.171875 2.514662 1.405689 3.781107 3.217002 0.000000 4.173978 2.554150 1.402156 2.890845 3.473721 2.424378 0.000000 7.307907 2.515102 3.254191 1.404831 3.767997 4.357465 3.522745 0.000000 8.208041 2.515444 3.762095 3.258385 1.404513 4.284458 4.820979 4.327868 0.000000 7.644110 2.553260 3.449122 1.401600 2.900681 4.799231 3.474437 2.423735 3.566787 0.000000 6.596699 2.552777 2.899198 3.440892 1.401856 3.508801 3.510635 4.794720 2.423974 3.454206 0.000000 2.867116 3.808686 2.433477 4.918397 4.480172 1.396465 2.804127 5.394886 5.615312 5.853333 4.485279 0.000000 2.866984 3.835582 2.431212 4.269427 4.670154 2.801913 1.398294 4.742900 6.037974 4.822918 4.488488 2.435369 0.000000 8.265679 3.806496 4.508143 2.428411 4.902781 5.683390 4.487591 1.396578 5.368545 2.796373 5.839677 6.631097 5.634816 0.000000 9.069392 3.806709 4.896355 4.510472 2.428034 5.310191 5.877735 5.652574 1.396723 4.529544 2.796365 6.547607 7.019642 6.600510 0.000000 8.565818 3.832244 4.651742 2.426335 4.274197 6.029366 4.451463 2.794437 4.777322 1.398142 4.803706 7.010007 5.704077 2.418448 5.670335 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0.15161 0.12558 0.24168 1.17434 0.81396 0.75118 0.54780 0.82094 0.93066 0.88475 0.14049 0.14704 0.17220 1.17434 0.81397 0.75110 0.54591 0.87653 0.88610 0.87423 0.21194 0.07574 0.17573 1.17436 0.81404 0.75399 0.52035 0.93781 0.83089 0.86264 0.04939 0.16031 0.08167 1.17436 0.81403 0.75364 0.52028 0.91805 0.83317 0.88004 -0.05069 0.18404 0.17416 1.17438 0.81410 0.75516 0.51950 0.81740 0.92198 0.88286 0.13673 0.13780 0.07733 1.17438 0.81410 0.75521 0.51945 0.86710 0.88351 0.87163 0.19084 0.07207 0.08746 1.17438 0.81409 0.75470 0.52115 0.82344 0.90581 0.89302 0.20055 -0.00539 0.17060 1.17438 0.81409 0.75482 0.52064 0.85560 0.88514 0.88162 0.09969 0.08575 0.17842 1.17446 0.81399 0.74692 0.67112 0.78244 0.87736 0.90049 -0.04387 0.19669 0.12557 1.17438 0.81413 0.75475 0.52748 0.82589 0.91941 0.87700 0.19013 0.11276 0.05033 1.17438 0.81413 0.75476 0.52739 0.85770 0.89726 0.86742 0.11736 0.16909 0.06794 0.50467 0.27688 0.51815 0.23200 0.51499 0.21660 0.52022 0.23673 0.52015 0.23685 0.51746 0.21885 0.51806 0.22096 0.51471 0.23563 0.51454 0.23522 0.51958 0.25090 0.51962 0.25126 0.51945 0.25012 0.51942 0.24997 0.51951 0.24799 0.51952 0.24792 -2.2622 0.1306 0.4756 2.3154 -135.1721 -118.1791 -117.5539 1.1041 2.1774 0.5597 -11.5371 5.4559 6.0811 1.1041 2.1774 0.5597 -211.5000 1.5215 21.1004 -87.3829 17.8994 11.5176 -54.0735 3.8944 -1.5995 1.8074 -6323.6190 -2938.0678 -706.9176 92.7141 139.3188 85.5633 -94.0076 109.5962 -5.6401 -1441.4113 -1098.0204 -603.9814 92.1577 46.3687 34.8796 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 0 308.1072999999998 AuxInfo=1/0/N:19,20,14,16,15,17,8,10,9,11,6,7,12,13,4,5,3,18,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s1s12s13;s14s16;s15s17;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.336156 0.000000 4.797953 1.539036 0.000000 7.107240 1.540025 2.560844 0.000000 7.043044 1.539751 2.558883 2.565218 0.000000 4.246519 2.550090 1.418707 3.834651 3.263842 0.000000 4.251504 2.592874 1.415821 2.961841 3.539740 2.433363 0.000000 7.415872 2.549658 3.270900 1.419409 3.835803 4.387770 3.551186 0.000000 8.349555 2.550562 3.822925 3.298015 1.419099 4.354232 4.899548 4.405375 0.000000 7.846105 2.592821 3.534308 1.416442 2.969115 4.893267 3.598528 2.437805 3.600685 0.000000 6.728739 2.591178 2.968711 3.518124 1.416734 3.570582 3.600748 4.880591 2.438096 3.567106 0.000000 2.927991 3.863530 2.469148 4.997980 4.540776 1.411473 2.827246 5.443682 5.696546 5.979204 4.558854 0.000000 2.928397 3.892473 2.465857 4.358766 4.745005 2.821028 1.414776 4.789726 6.128225 4.965764 4.581900 2.457030 0.000000 8.381354 3.859845 4.543774 2.463507 4.996010 5.728218 4.533592 1.411428 5.468062 2.822972 5.954741 6.692203 5.694485 0.000000 9.233303 3.860100 4.982293 4.566000 2.462762 5.406825 5.980132 5.743566 1.411589 4.577970 2.822335 6.654587 7.133284 6.714076 0.000000 8.764970 3.888407 4.737137 2.459657 4.365383 6.125259 4.569908 2.816092 4.842994 1.414521 4.934491 7.135856 5.842882 2.442065 5.748094 0.000000 7.796946 3.887298 4.360933 4.727823 2.460061 4.798166 4.970845 6.116928 2.817318 4.550928 1.414229 5.710483 5.856997 7.117260 2.442529 5.825023 0.000000 1.967589 4.368670 2.830370 5.188670 5.134951 2.427927 2.432141 5.592436 6.445063 5.988866 4.973326 1.410381 1.408097 6.660020 7.408253 6.996755 6.169478 0.000000 9.014070 4.389804 5.156130 2.850567 5.215006 6.483660 4.974190 2.448458 5.656198 2.453050 5.982051 7.451716 6.171313 1.415056 6.721282 1.413042 6.998244 7.299163 0.000000 8.992205 4.389058 5.204541 5.162790 2.850010 5.597284 6.014648 6.487197 2.448928 4.988496 2.452217 6.665486 7.022952 7.453520 1.415113 6.191997 1.413154 7.294467 7.331519 0.000000 6.719086 1.110033 2.133020 2.134220 2.133623 2.657878 3.373124 2.653597 2.643398 3.376736 3.383936 4.036766 4.545076 4.033055 4.026122 4.542723 4.548171 4.788980 4.810215 4.809396 0.000000 5.094709 2.735272 2.179446 4.171958 3.219903 1.096833 3.429806 4.712747 4.008541 5.295509 3.721118 2.166874 3.917820 6.113974 5.014339 6.575384 4.788252 3.419313 6.928114 5.351410 2.475236 0.000000 5.096769 2.811800 2.178381 2.614509 3.717140 3.430422 1.095070 3.211434 5.019316 2.912447 3.791529 3.922185 2.168622 3.929739 6.080739 3.687027 5.112999 3.420569 4.137360 6.124625 3.718890 4.341612 0.000000 7.123779 2.730160 3.228294 2.178482 4.165020 4.054249 3.697299 1.097557 4.708784 3.432621 5.285699 5.062578 4.780096 2.175189 6.109382 3.913636 6.566095 5.353664 3.440982 6.920734 2.461941 4.281491 3.648896 0.000000 8.806495 2.731429 4.149763 3.270957 2.177783 4.659911 5.296038 4.084925 1.097424 3.771444 3.432554 6.061314 6.568903 5.108401 2.176077 4.861726 3.914729 6.873068 5.444469 3.441778 2.442497 4.211691 5.396961 4.280474 0.000000 7.921306 2.807001 3.702877 2.176963 2.618955 4.991006 3.796305 3.432902 3.264189 1.095508 2.869723 6.058297 5.109628 3.918374 3.979720 2.176894 3.661056 6.087525 3.442521 4.153256 3.719124 5.366977 3.190251 4.340631 3.722698 0.000000 5.830374 2.804091 2.627595 3.669587 2.177122 3.257709 2.905847 4.965895 3.433040 3.732389 1.095584 3.987796 3.701155 6.014141 3.917830 5.042256 2.176509 4.158795 6.050628 3.441879 3.730983 3.702219 3.156610 5.354876 4.340233 3.109714 0.000000 3.030105 4.732101 3.459748 5.961293 5.296402 2.182303 3.920957 6.363590 6.326490 6.990364 5.302801 1.093715 3.447427 7.644037 7.204004 8.174886 6.323673 2.181072 8.468481 7.207425 4.741928 2.500504 5.015870 5.876036 6.663514 7.044740 4.806047 0.000000 3.031155 4.773830 3.455577 4.994559 5.604409 3.914856 2.182911 5.351992 7.004408 5.405937 5.337912 3.447655 1.093831 6.045377 7.973935 6.092123 6.556729 2.178742 6.389667 7.785329 5.496222 5.011648 2.499536 5.440821 7.466739 5.555953 4.381408 4.350455 0.000000 8.824719 4.725175 5.297885 3.452772 5.956406 6.363217 5.270904 2.175859 6.380746 3.918868 6.967338 7.247630 6.302404 1.095920 7.660249 3.437383 8.156948 7.204716 2.181138 8.467927 4.732119 6.724930 4.736904 2.501079 5.910880 5.014256 7.005060 8.146411 6.609306 0.000000 10.247878 4.726215 5.940870 5.328929 3.452200 6.314958 6.991013 6.386681 2.176042 5.332383 3.918239 7.592690 8.169873 7.283962 1.095924 6.379323 3.437589 8.416387 7.285851 2.180913 4.722423 5.811121 7.072399 6.722711 2.502545 4.804619 5.013722 8.084740 9.026129 8.175716 0.000000 9.465654 4.767089 5.591823 3.448196 4.997548 6.991090 5.327187 3.912089 5.407821 2.176371 5.364375 7.966065 6.540513 3.437261 6.103701 1.096021 6.064252 7.752745 2.178554 6.408701 5.493200 7.460097 4.376627 5.009640 5.528232 2.500542 5.472981 9.017884 6.686138 4.346335 6.696495 0.000000 7.841347 4.765639 4.996174 5.574383 3.448730 5.368738 5.404180 6.976344 3.913256 5.291129 2.176463 6.072270 6.102668 7.935985 3.437691 6.502440 1.095958 6.395508 7.736060 2.178792 5.501394 5.461021 5.544549 7.449516 5.010671 4.330462 2.500594 6.645885 6.695135 8.990146 4.346431 6.632598 0.000000 9.871067 5.485512 6.214464 3.946327 6.280023 7.542020 5.935020 3.442633 6.664595 3.446887 7.007419 8.462723 7.055105 2.183118 7.669926 2.181815 7.970178 8.231845 1.095765 8.274743 5.882459 8.005641 5.041013 4.346989 6.420949 4.347909 7.059441 9.485273 7.161813 2.516376 8.177151 2.513887 8.673183 0.000000 9.857586 5.484768 6.269082 6.221593 3.945767 6.601880 7.042003 7.546151 3.442893 5.950515 3.446177 7.608023 7.996527 8.465584 2.182958 7.078923 2.181852 8.236110 8.265495 1.095763 5.881552 6.321643 7.138086 7.998262 4.347698 5.058521 4.347451 8.088504 8.726907 9.485961 2.515679 7.184924 2.514162 9.165130 0.000000 0.3747813 0.1412136 0.1118987 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= 226 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11175 NPrTT= 56730 LenC2= 10251 LenP2D= 33388. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 6.63D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 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= 226 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -745.096850109186 -745.203808464184 -0.106958354998 -745.376154902199 -0.172346438015 -745.375815522946 0.000339379254 -745.379935191604 -0.004119668658 -745.381173395637 -0.001238204033 -745.381194264375 -0.000020868738 -745.381204671922 -0.000010407548 -745.381204831013 -0.000000159091 -745.381204866937 -0.000000035924 -745.381204868845 -0.000000001907 -745.381204869106 -0.000000000261 -745.381204869163 -0.000000000057 -745.381204869168 -0.000000000005 -745.381204869 14 7.333843195560e+02 -4.443160979432e+03 1.605117429733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=365451149. IVT= 181475 IEndB= 181475 NGot= 402653184 MDV= 43445504 LenX= 43445504 LenY= 43391702 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.90021203e-01 5.13742760e-02 1.87121340e-01 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 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019395559 -0.001114463 -0.004292982 -0.000836725 -0.000000764 0.012578867 -0.005601641 -0.001594808 0.005712066 0.001122407 0.005416794 0.006416412 0.003813086 -0.003656359 0.006796036 -0.001164978 0.001465040 0.001871890 -0.004593214 -0.002671923 -0.003721730 0.001555226 -0.001064280 0.002502779 -0.002099531 -0.000788016 0.002522434 -0.000275470 0.005051815 -0.004969268 0.004476295 -0.002056516 -0.004452949 0.005708519 0.006769225 0.007202549 0.002306992 -0.005790311 -0.008667646 0.001087890 -0.008942456 0.006191952 -0.008648176 0.003254388 0.005816202 -0.005145851 -0.000136491 -0.008925973 0.003099891 0.004802296 -0.008807635 -0.001326178 -0.000090840 -0.000261683 -0.005383203 -0.008400216 -0.003231471 -0.004087739 0.008969353 -0.003426751 0.000385015 0.000144188 -0.011441946 -0.001737462 0.001948985 0.003315052 -0.001073217 -0.001476378 -0.000223117 0.003081606 0.000959584 0.004741989 -0.000894938 -0.003275016 0.004534701 -0.000479804 0.003078367 -0.000708476 0.003245591 -0.001315099 -0.000663166 0.002383589 0.000687634 0.000772841 0.001707247 -0.000955210 -0.001549837 -0.000098626 -0.004134303 0.002665325 -0.003693239 0.002119724 0.002482348 -0.002631479 -0.000010191 -0.004014609 0.001522420 0.002350867 -0.003839401 -0.002963322 -0.004326328 -0.001459052 -0.002156540 0.004781709 -0.001465752 0.019395559 0.004637916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.388125100152 -745.388180782841 -0.000055682689 -745.388180810345 -0.000000027504 -745.388180967462 -0.000000157117 -745.388181033550 -0.000000066088 -745.388181036255 -0.000000002705 -745.388181036436 -0.000000000181 -745.388181036433 0.000000000002 -745.388181036454 -0.000000000021 -745.388181036 9 7.325079056304e+02 -4.405088139714e+03 1.586579344201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=365451149. IVT= 181475 IEndB= 181475 NGot= 402653184 MDV= 43445504 LenX= 43445504 LenY= 43391702 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= 26796 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 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 -9.963720 -9.927277 -9.926496 -9.922629 -9.921847 -9.919995 -9.919914 -9.917892 -9.915546 -9.909589 -9.909551 -9.908928 -9.908905 -9.908561 -9.908536 -9.907456 -9.907402 -9.905428 -9.905064 -0.805426 -0.788289 -0.775304 -0.753153 -0.723299 -0.690492 -0.678076 -0.677317 -0.673477 -0.669447 -0.614586 -0.564922 -0.552161 -0.550907 -0.539606 -0.537870 -0.514319 -0.469049 -0.468387 -0.450113 -0.430702 -0.418651 -0.415943 -0.404751 -0.403172 -0.397220 -0.388419 -0.376505 -0.376134 -0.372824 -0.371729 -0.356334 -0.342082 -0.328046 -0.323898 -0.322339 -0.315513 -0.309534 -0.298820 -0.297801 -0.296126 -0.272472 -0.253544 -0.240940 -0.232290 -0.229128 -0.226401 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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 -9.96372 -9.92728 -9.92650 -9.92263 -9.92185 -9.91999 -9.91991 -9.91789 -9.91555 -9.90959 -9.90955 -9.90893 -9.90890 -9.90856 -9.90854 -9.90746 -9.90740 -9.90543 -9.90506 -0.80543 -0.78829 -0.77530 -0.75315 -0.72330 -0.69049 -0.67808 -0.67732 -0.67348 -0.66945 -0.61459 -0.56492 -0.55216 -0.55091 -0.53961 -0.53787 -0.51432 -0.46905 -0.46839 -0.45011 -0.43070 -0.41865 -0.41594 -0.40475 -0.40317 -0.39722 -0.38842 -0.37650 -0.37613 -0.37282 -0.37173 -0.35633 -0.34208 -0.32805 -0.32390 -0.32234 -0.31551 -0.30953 -0.29882 -0.29780 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21389 0.78255 0.95291 1.36116 1.34570 0.19459 0.55335 0.53269 0.01087 0.02490 0.02604 1.17425 0.81386 0.71298 0.76892 0.86271 0.86882 0.92181 0.06473 0.06655 0.22745 1.17441 0.81387 0.75285 0.42988 0.89313 0.82536 0.85701 -0.13789 0.02516 -0.08552 1.17441 0.81386 0.75261 0.42932 0.82212 0.88293 0.86917 0.05008 -0.11529 -0.11028 1.17441 0.81387 0.75280 0.42739 0.85368 0.85829 0.86214 -0.03373 -0.05853 -0.09336 1.17438 0.81401 0.75219 0.55747 0.91237 0.82680 0.87451 0.05140 0.20854 0.23425 1.17438 0.81398 0.75216 0.56702 0.92134 0.82927 0.86406 0.07165 0.19839 0.18185 1.17438 0.81402 0.75102 0.55412 0.82915 0.90178 0.88346 0.20473 0.06203 0.23643 1.17438 0.81402 0.75110 0.55633 0.85445 0.88332 0.87651 0.14719 0.12218 0.23884 1.17438 0.81399 0.75093 0.56632 0.81744 0.92717 0.87117 0.14506 0.14527 0.17170 1.17438 0.81400 0.75081 0.56432 0.87519 0.87759 0.86351 0.21123 0.07883 0.17263 1.17439 0.81407 0.75442 0.53115 0.92997 0.82642 0.85919 0.04412 0.16735 0.08737 1.17439 0.81406 0.75435 0.53018 0.90823 0.82947 0.87734 -0.05512 0.18674 0.17360 1.17442 0.81414 0.75484 0.53010 0.81423 0.91759 0.87216 0.13686 0.13454 0.08589 1.17442 0.81414 0.75489 0.53000 0.86438 0.87524 0.86426 0.18960 0.07431 0.09196 1.17442 0.81412 0.75476 0.53021 0.82160 0.89942 0.88225 0.20354 -0.01173 0.17061 1.17442 0.81412 0.75484 0.53014 0.85219 0.87676 0.87454 0.09583 0.08841 0.17724 1.17454 0.81400 0.74837 0.67635 0.75875 0.86861 0.89243 -0.01320 0.18860 0.11727 1.17442 0.81416 0.75468 0.54004 0.82169 0.91542 0.86532 0.18688 0.10864 0.06195 1.17442 0.81416 0.75470 0.54003 0.85322 0.89045 0.85873 0.11543 0.16781 0.07469 0.51131 0.26979 0.51502 0.24072 0.51316 0.22336 0.51627 0.24750 0.51627 0.24764 0.51466 0.22863 0.51520 0.23168 0.51264 0.23806 0.51249 0.23829 0.51610 0.25758 0.51611 0.25796 0.51601 0.25766 0.51598 0.25720 0.51581 0.25546 0.51580 0.25545 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 Br C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.001365 -0.482074 0.451748 0.431055 0.443025 -0.405927 -0.374108 -0.411126 -0.418332 -0.383439 -0.382480 -0.188444 -0.193245 -0.234755 -0.233210 -0.239187 -0.238484 -0.225717 -0.243200 -0.243636 0.218900 0.244256 0.263480 0.236227 0.236083 0.256703 0.253122 0.249308 0.249214 0.226320 0.225927 0.226333 0.226823 0.228736 0.228742 0.00000 -9.51987525e-01 5.40110260e-02 1.96393243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4197 0.1373 0.4992 2.4745 -136.1008 -117.8883 -118.1004 0.9858 2.4374 0.5636 -12.0710 6.1415 5.9295 0.9858 2.4374 0.5636 -224.3129 0.8956 21.2083 -91.6082 19.0709 10.9097 -55.0750 4.5110 -3.1120 1.6797 -6596.3210 -3031.0926 -707.5678 102.0545 139.8578 92.5355 -96.9961 103.6639 -0.6444 -1495.9716 -1136.5382 -622.9905 101.3033 46.5046 37.3362 0 -745.388181 4.844E-9 2.476E-5 -8.9744761,4.5660582,4.4084179,0.7329244,1.8121527,0.4190076 C01 [X(C19H15Br1)] -0.9519875 0.054011 0.1963932 @ -0.000072870 -0.000005876 0.000025173 0.000012252 -0.000005509 0.000006676 -0.000001694 0.000021192 0.000044771 -0.000022312 -0.000026155 -0.000019976 -0.000019140 0.000025756 0.000007082 0.000015879 0.000005800 0.000001473 0.000043416 -0.000022479 -0.000031699 -0.000002684 0.000005835 -0.000004545 0.000026541 -0.000010466 -0.000008456 0.000004858 0.000008835 0.000022074 0.000001827 -0.000004936 0.000006475 -0.000074981 -0.000038333 -0.000017372 -0.000093675 0.000016504 0.000038928 -0.000001933 0.000009096 -0.000000782 0.000004498 0.000011955 -0.000015927 0.000003738 -0.000001417 -0.000009372 0.000013875 -0.000013964 -0.000010405 0.000161676 0.000007027 -0.000003756 -0.000002712 0.000006914 -0.000001527 -0.000005469 -0.000003316 0.000009461 -0.000010218 0.000006795 -0.000023123 0.000007372 0.000001703 0.000004972 0.000002776 -0.000004238 -0.000001211 -0.000003034 -0.000002746 0.000002209 -0.000007778 0.000006057 0.000000109 -0.000001985 -0.000002568 -0.000010187 0.000010031 0.000002319 -0.000003693 0.000002841 0.000010852 0.000020165 0.000001760 -0.000013925 -0.000006862 -0.000003792 -0.000000249 -0.000000389 -0.000001762 0.000000532 -0.000005339 0.000002343 0.000003898 -0.000006067 0.000008629 -0.000001875 -0.000003847 -0.000006708 0.000001490 -0.000000542 0.000008435 0.000005489 -0.000004487 308.1072999999998 AuxInfo=1/0/N:19,20,14,16,15,17,8,10,9,11,6,7,12,13,4,5,3,18,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s1s12s13;s14s16;s15s17;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000224223 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H15Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.1072999999998 0 1 AuxInfo=1/0/N:19,20,14,16,15,17,8,10,9,11,6,7,12,13,4,5,3,18,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s1s12s13;s14s16;s15s17;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24175.inp" -scrdir="/scratch/" chk=000224223-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224223 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 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000168 0.000044 0.063698 0.029147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.056371e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1340.6127228485 231 535 231 68 68 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 35 35 35 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 0 308.1072999999998 AuxInfo=1/0/N:19,20,14,16,15,17,8,10,9,11,6,7,12,13,4,5,3,18,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s1s12s13;s14s16;s15s17;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.336155 0.000000 4.797953 1.539036 0.000000 7.107240 1.540026 2.560844 0.000000 7.043044 1.539751 2.558883 2.565218 0.000000 4.246519 2.550090 1.418707 3.834650 3.263842 0.000000 4.251504 2.592874 1.415822 2.961841 3.539740 2.433364 0.000000 7.415872 2.549659 3.270900 1.419410 3.835804 4.387770 3.551187 0.000000 8.349554 2.550562 3.822925 3.298015 1.419099 4.354232 4.899548 4.405376 0.000000 7.846105 2.592822 3.534308 1.416442 2.969115 4.893267 3.598527 2.437805 3.600685 0.000000 6.728739 2.591177 2.968711 3.518123 1.416734 3.570582 3.600748 4.880591 2.438097 3.567106 0.000000 2.927991 3.863529 2.469148 4.997980 4.540776 1.411473 2.827246 5.443682 5.696546 5.979203 4.558854 0.000000 2.928397 3.892472 2.465856 4.358766 4.745005 2.821028 1.414776 4.789726 6.128225 4.965763 4.581900 2.457029 0.000000 8.381353 3.859845 4.543773 2.463507 4.996010 5.728217 4.533592 1.411427 5.468061 2.822971 5.954740 6.692202 5.694485 0.000000 9.233302 3.860100 4.982292 4.565999 2.462761 5.406825 5.980132 5.743566 1.411589 4.577970 2.822335 6.654587 7.133283 6.714075 0.000000 8.764970 3.888408 4.737137 2.459657 4.365384 6.125259 4.569908 2.816093 4.842995 1.414521 4.934491 7.135856 5.842883 2.442065 5.748094 0.000000 7.796945 3.887298 4.360933 4.727822 2.460061 4.798167 4.970845 6.116928 2.817318 4.550928 1.414229 5.710483 5.856996 7.117259 2.442529 5.825023 0.000000 1.967588 4.368670 2.830371 5.188670 5.134951 2.427928 2.432141 5.592437 6.445063 5.988866 4.973325 1.410381 1.408097 6.660020 7.408253 6.996755 6.169478 0.000000 9.014069 4.389804 5.156130 2.850566 5.215006 6.483660 4.974189 2.448457 5.656198 2.453050 5.982050 7.451715 6.171313 1.415056 6.721282 1.413042 6.998243 7.299163 0.000000 8.992205 4.389058 5.204541 5.162790 2.850010 5.597284 6.014649 6.487197 2.448928 4.988496 2.452218 6.665486 7.022952 7.453519 1.415113 6.191997 1.413155 7.294468 7.331519 0.000000 6.719086 1.110033 2.133020 2.134221 2.133623 2.657877 3.373124 2.653598 2.643398 3.376737 3.383936 4.036766 4.545076 4.033054 4.026121 4.542724 4.548171 4.788980 4.810215 4.809396 0.000000 5.094708 2.735272 2.179447 4.171958 3.219903 1.096833 3.429806 4.712748 4.008541 5.295509 3.721118 2.166874 3.917820 6.113974 5.014339 6.575385 4.788252 3.419313 6.928114 5.351410 2.475236 0.000000 5.096769 2.811800 2.178380 2.614509 3.717140 3.430422 1.095069 3.211434 5.019317 2.912447 3.791529 3.922185 2.168622 3.929739 6.080739 3.687028 5.112999 3.420569 4.137360 6.124626 3.718890 4.341612 0.000000 7.123779 2.730160 3.228294 2.178483 4.165020 4.054249 3.697300 1.097557 4.708785 3.432621 5.285699 5.062578 4.780096 2.175189 6.109382 3.913637 6.566095 5.353664 3.440982 6.920734 2.461941 4.281491 3.648896 0.000000 8.806495 2.731429 4.149763 3.270957 2.177783 4.659911 5.296039 4.084924 1.097424 3.771444 3.432555 6.061314 6.568903 5.108400 2.176077 4.861726 3.914729 6.873068 5.444468 3.441778 2.442497 4.211691 5.396961 4.280474 0.000000 7.921306 2.807001 3.702877 2.176963 2.618956 4.991006 3.796305 3.432903 3.264190 1.095508 2.869723 6.058297 5.109628 3.918373 3.979719 2.176894 3.661055 6.087525 3.442521 4.153256 3.719125 5.366978 3.190251 4.340631 3.722698 0.000000 5.830374 2.804092 2.627595 3.669587 2.177122 3.257710 2.905848 4.965895 3.433040 3.732389 1.095583 3.987796 3.701155 6.014140 3.917830 5.042256 2.176509 4.158795 6.050628 3.441879 3.730984 3.702219 3.156610 5.354876 4.340233 3.109714 0.000000 3.030104 4.732101 3.459749 5.961294 5.296403 2.182304 3.920957 6.363591 6.326491 6.990364 5.302801 1.093716 3.447426 7.644037 7.204004 8.174886 6.323674 2.181072 8.468481 7.207426 4.741929 2.500504 5.015870 5.876036 6.663515 7.044741 4.806047 0.000000 3.031154 4.773831 3.455577 4.994560 5.604410 3.914856 2.182911 5.351992 7.004409 5.405937 5.337912 3.447655 1.093832 6.045377 7.973935 6.092124 6.556729 2.178741 6.389667 7.785330 5.496223 5.011648 2.499537 5.440822 7.466739 5.555954 4.381409 4.350455 0.000000 8.824719 4.725175 5.297885 3.452773 5.956406 6.363217 5.270904 2.175859 6.380746 3.918867 6.967338 7.247630 6.302404 1.095920 7.660249 3.437383 8.156948 7.204717 2.181137 8.467927 4.732119 6.724930 4.736904 2.501080 5.910879 5.014256 7.005060 8.146411 6.609307 0.000000 10.247877 4.726215 5.940870 5.328928 3.452200 6.314958 6.991013 6.386681 2.176042 5.332383 3.918239 7.592690 8.169873 7.283961 1.095925 6.379323 3.437589 8.416387 7.285850 2.180912 4.722423 5.811121 7.072399 6.722711 2.502545 4.804619 5.013722 8.084741 9.026129 8.175716 0.000000 9.465654 4.767090 5.591823 3.448196 4.997548 6.991090 5.327187 3.912090 5.407821 2.176371 5.364375 7.966065 6.540514 3.437262 6.103700 1.096021 6.064252 7.752746 2.178555 6.408701 5.493201 7.460098 4.376627 5.009641 5.528231 2.500542 5.472982 9.017884 6.686139 4.346335 6.696494 0.000000 7.841346 4.765639 4.996174 5.574383 3.448730 5.368739 5.404180 6.976345 3.913256 5.291129 2.176463 6.072270 6.102668 7.935985 3.437691 6.502441 1.095959 6.395508 7.736060 2.178793 5.501394 5.461021 5.544550 7.449516 5.010671 4.330462 2.500594 6.645885 6.695135 8.990146 4.346431 6.632599 0.000000 9.871066 5.485512 6.214464 3.946328 6.280024 7.542020 5.935020 3.442633 6.664596 3.446887 7.007419 8.462722 7.055105 2.183118 7.669925 2.181815 7.970178 8.231845 1.095766 8.274743 5.882460 8.005641 5.041013 4.346989 6.420949 4.347909 7.059442 9.485273 7.161813 2.516375 8.177151 2.513888 8.673184 0.000000 9.857586 5.484769 6.269082 6.221592 3.945768 6.601880 7.042003 7.546152 3.442894 5.950516 3.446178 7.608023 7.996527 8.465584 2.182958 7.078924 2.181852 8.236110 8.265495 1.095763 5.881553 6.321643 7.138086 7.998263 4.347698 5.058521 4.347451 8.088504 8.726907 9.485961 2.515679 7.184925 2.514162 9.165130 0.000000 C19H15Br 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 0 308.1072999999998 AuxInfo=1/0/N:19,20,14,16,15,17,8,10,9,11,6,7,12,13,4,5,3,18,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s1s12s13;s14s16;s15s17;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3747813 0.1412136 0.1118987 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= 11175 NPrTT= 56730 LenC2= 10251 LenP2D= 33388. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 6.63D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 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= 227 227 229 229 229 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -745.127379991044 -745.223771232781 -0.096391241737 -745.382310058848 -0.158538826066 -745.383081491530 -0.000771432682 -745.387781240422 -0.004699748893 -745.388161316397 -0.000380075975 -745.388174045991 -0.000012729593 -745.388178681326 -0.000004635335 -745.388179063779 -0.000000382453 -745.388179112022 -0.000000048243 -745.388179114135 -0.000000002114 -745.388179114373 -0.000000000237 -745.388179114422 -0.000000000049 -745.388179114436 -0.000000000015 -745.388179114 14 7.325079607783e+02 -4.405088264893e+03 1.586579402151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=365451529. IVT= 181855 IEndB= 181855 NGot= 402653184 MDV= 43445124 LenX= 43445124 LenY= 43391322 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652599 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=365280241. 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 4.37D+02 1.03D+01. AX will form 108 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 7.58D+01 1.92D+00. 105 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 5.80D-01 1.12D-01. 105 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 6.29D-04 3.82D-03. 81 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.06D-07 6.51D-05. 14 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.24D-11 3.00D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 3.50D-15 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.865 -0.583 213.506 1.644 -0.667 162.703 435.838 -1.399 375.369 8.486 -2.802 351.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7096.400S Sat Dec 2 15:29:50 2017 -9.96372 -9.92728 -9.92650 -9.92263 -9.92185 -9.91999 -9.91992 -9.91789 -9.91555 -9.90959 -9.90955 -9.90892 -9.90891 -9.90857 -9.90853 -9.90745 -9.90739 -9.90542 -9.90507 -0.80543 -0.78829 -0.77530 -0.75315 -0.72330 -0.69049 -0.67808 -0.67731 -0.67348 -0.66945 -0.61459 -0.56492 -0.55216 -0.55091 -0.53961 -0.53787 -0.51432 -0.46905 -0.46838 -0.45011 -0.43070 -0.41865 -0.41594 -0.40475 -0.40317 -0.39722 -0.38842 -0.37650 -0.37613 -0.37282 -0.37173 -0.35633 -0.34208 -0.32805 -0.32390 -0.32234 -0.31551 -0.30953 -0.29882 -0.29780 -0.29612 -0.27247 -0.25354 -0.24094 -0.23229 -0.22913 -0.22640 -0.22181 -0.21071 -0.05621 -0.05162 -0.04777 -0.04482 -0.03868 -0.03649 -0.03443 0.04478 0.05121 0.05695 0.07875 0.08570 0.08887 0.09416 0.09504 0.09964 0.11158 0.12844 0.12906 0.13355 0.13519 0.13952 0.14341 0.14691 0.15238 0.15801 0.16527 0.16884 0.17421 0.19261 0.19839 0.20157 0.20761 0.21935 0.22554 0.23168 0.24385 0.24509 0.24857 0.26011 0.26633 0.26857 0.27841 0.28709 0.28924 0.29468 0.30298 0.31340 0.31634 0.32087 0.32426 0.33144 0.33902 0.34417 0.34849 0.35053 0.35289 0.35679 0.36081 0.36763 0.36786 0.37837 0.38111 0.38949 0.39598 0.39821 0.40197 0.40435 0.41610 0.41962 0.42315 0.42436 0.42737 0.43151 0.43467 0.44996 0.45138 0.45650 0.46085 0.46336 0.47362 0.49496 0.50683 0.50902 0.51412 0.53212 0.53629 0.54182 0.55770 0.56885 0.57600 0.60012 0.60936 0.61599 0.62514 0.62604 0.63472 0.63971 0.65605 0.66276 0.68286 0.69115 0.71418 0.71841 0.73602 0.74655 0.76484 0.77621 0.77837 0.86497 0.87262 0.89749 0.91687 0.91874 0.92519 0.94127 0.94642 0.95948 0.97017 0.97710 0.98156 1.01215 1.03713 1.05467 1.05761 1.08142 1.08439 1.09748 1.13237 1.14803 1.18163 1.19371 1.19742 1.24067 1.27055 1.28840 1.35362 1.36218 1.37089 1.44437 1.47177 1.50510 1.51685 7.46257 22.27013 22.36598 22.38118 22.53338 22.54991 22.55518 22.56044 22.56518 22.57389 22.63789 22.65358 22.65873 22.67972 22.68819 22.69600 22.73579 22.77315 22.77971 22.78202 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 Br C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.001382 -0.482271 0.451613 0.431110 0.443225 -0.405934 -0.373862 -0.411108 -0.418309 -0.383463 -0.382580 -0.188452 -0.193208 -0.234783 -0.233272 -0.239151 -0.238446 -0.225746 -0.243211 -0.243633 0.218928 0.244224 0.263439 0.236213 0.236078 0.256737 0.253131 0.249291 0.249204 0.226322 0.225946 0.226312 0.226804 0.228735 0.228732 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 Br C C C C C C C C C C C C C C C C C C C 0.001382 -0.263343 0.451613 0.431110 0.443225 -0.161710 -0.110422 -0.174895 -0.182231 -0.126726 -0.129449 0.060839 0.055996 -0.008461 -0.007325 -0.012840 -0.011642 -0.225746 -0.014476 -0.014901 0.00000 9.62253938e-01 1.41629522e-03 1.45971569e-01 2.63864605e+02 -5.83441397e-01 2.13506253e+02 1.64353890e+00 -6.66747341e-01 1.62703086e+02 -14.0842 -4.9921 -0.0001 0.0003 0.0006 7.1937 23.0273 30.9917 32.8523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5410 30.8542 32.3963 44.9546 54.5179 66.7081 125.3897 167.2682 194.6217 226.2449 238.2359 280.5896 294.0778 327.2046 359.5478 401.8676 403.8388 407.0091 472.3113 498.8367 505.8299 601.3431 612.8311 615.8473 621.1905 630.8229 667.6775 705.8495 707.3654 717.5067 744.4805 763.5633 802.2940 834.7452 841.5564 853.6581 855.9753 858.5894 868.5915 927.6419 932.5041 959.7751 976.3678 978.9659 981.6098 990.7246 991.1549 995.4776 996.5610 998.2943 1025.8053 1027.9281 1061.2794 1080.6389 1084.5656 1110.7301 1165.0360 1172.1236 1172.3717 1188.9370 1190.3249 1191.8854 1201.3094 1202.1522 1264.8086 1266.7493 1300.3137 1325.1209 1337.3087 1367.2468 1380.7756 1384.9097 1392.1945 1436.6480 1441.0770 1470.4768 1480.6321 1481.7925 1578.7212 1589.8327 1592.8703 1594.5052 1609.3048 1612.8969 2973.7524 3113.9778 3115.4436 3124.7318 3125.0676 3126.2599 3136.9558 3137.3072 3143.9346 3147.1704 3147.8557 3162.9419 3163.2985 3167.1136 3170.3437 4.0811 3.8118 6.6070 3.8299 5.6356 5.3099 6.4115 6.6425 7.9498 4.5256 4.6988 4.9849 5.3101 4.7759 6.4414 2.8176 2.8389 2.8842 3.5871 3.4540 3.5542 4.9984 6.1714 6.0027 6.3991 5.9262 5.0798 1.7312 1.8097 4.0293 2.1382 1.9717 2.0847 1.3645 2.1512 2.5511 1.4562 1.2656 2.7560 1.4832 1.5034 1.3700 1.3698 1.3943 1.4073 5.6731 6.1458 4.7780 1.3187 1.3287 2.3192 2.1898 2.6084 1.6273 1.6029 1.3979 3.0693 1.0566 1.0576 1.1145 1.1152 1.1157 2.3442 2.2861 1.6195 1.5752 1.3125 1.3897 1.2749 5.4853 7.0650 6.7147 2.6042 2.1894 2.1485 2.3482 2.2277 2.2458 7.3232 6.1212 6.0467 5.9965 5.9704 6.0474 1.0824 1.0873 1.0870 1.0861 1.0861 1.0897 1.0915 1.0914 1.0888 1.0957 1.0955 1.1014 1.1014 1.0951 1.0962 0.0012 0.0021 0.0041 0.0046 0.0099 0.0139 0.0594 0.1095 0.1774 0.1365 0.1571 0.2312 0.2706 0.3013 0.4906 0.2681 0.2728 0.2815 0.4715 0.5064 0.5358 1.0649 1.3656 1.3414 1.4548 1.3895 1.3342 0.5082 0.5335 1.2222 0.6982 0.6773 0.7906 0.5602 0.8976 1.0953 0.6286 0.5497 1.2251 0.7520 0.7703 0.7436 0.7694 0.7873 0.7990 3.2808 3.5572 2.7897 0.7716 0.7802 1.4379 1.3633 1.7310 1.1196 1.1109 1.0161 2.4545 0.8553 0.8564 0.9282 0.9310 0.9338 1.9932 1.9465 1.5265 1.4892 1.3075 1.4378 1.3434 6.0415 7.9361 7.5878 2.9739 2.6624 2.6288 2.9916 2.8775 2.9053 10.7538 9.1157 9.0392 8.9825 9.1102 9.2690 5.6398 6.2121 6.2162 6.2481 6.2497 6.2751 6.3281 6.3294 6.3406 6.3939 6.3956 6.4922 6.4935 6.4721 6.4914 0.0339 0.0613 0.0121 0.0147 0.1561 0.0848 0.0067 0.7055 0.0479 1.0777 0.2130 0.3312 0.6697 0.1823 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