Gaussian 09 GINC-KIMIK2035 CBGUSER 000288777 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.0959999999998 0 1 AuxInfo=1/0/N:9,10,20,18,19,15,14,16,17,13,11,7,12,8,5,6,3,4,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:37BrO1CCC3C3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s4;s5s6;s3;s3;s5;s7;s8;s11;s13s14;s12;s12;s16;s17;s18s19;s7;s7;s9;s9;s9;s10;s10;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9972.inp" -scrdir="/scratch/" chk=000288777.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288777 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 79 16 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 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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 1 2 3 3 3 3 4 4 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 4 6 4 5 9 10 6 7 8 11 8 12 21 22 13 23 24 25 26 27 28 14 29 16 17 15 30 15 31 32 18 33 19 34 20 35 20 36 37 1.9718 1.1977 1.5833 1.5315 1.5351 1.5272 1.5605 1.5332 1.4139 1.3878 1.4896 1.5073 1.1132 1.1139 1.3883 1.0968 1.0979 1.0976 1.0976 1.0981 1.0955 1.406 1.0872 1.4027 1.4032 1.4044 1.0906 1.3971 1.0907 1.089 1.3976 1.0889 1.3973 1.0878 1.3983 1.0886 1.3984 1.0885 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 9 1 1 1 3 3 6 3 3 8 2 2 4 4 4 4 12 12 21 5 5 6 3 3 3 23 23 24 3 3 3 26 26 27 5 5 14 7 7 16 8 8 15 11 11 15 13 13 14 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 5 9 10 9 10 10 3 6 7 6 7 7 8 11 11 4 8 8 12 21 22 21 22 22 6 13 13 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 16 17 17 15 30 30 15 31 31 14 32 32 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 101.627 112.2562 113.3635 107.1107 112.5613 109.5805 112.6172 109.1491 108.8654 104.0535 112.7009 109.2908 111.1404 128.5687 120.2507 126.9128 128.0425 105.0364 114.3827 109.4763 108.8726 109.1126 109.5653 105.0133 110.0463 121.4013 128.5518 111.0917 112.3155 111.9972 106.9036 106.8821 107.3377 111.1858 111.1152 112.6635 106.7521 106.7311 108.1041 118.4603 121.1373 120.4021 120.2573 120.0825 119.6391 118.2652 120.614 121.1208 121.1561 119.2212 119.6224 120.4611 119.5978 119.941 120.0243 120.2647 119.7082 120.0816 120.265 119.6485 120.2624 119.7815 119.9555 120.2037 119.8128 119.9825 119.7871 120.1122 120.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 5 5 5 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 1 1 3 3 7 7 1 1 1 3 3 3 6 6 6 3 3 11 11 3 3 8 8 2 2 4 4 4 4 21 21 22 22 5 5 6 6 5 5 29 29 7 7 17 17 7 7 16 16 8 8 30 30 11 11 31 31 12 12 33 33 12 12 34 34 16 16 35 35 17 17 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 1 6 7 1 6 7 1 6 7 8 11 8 11 8 11 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 8 2 8 2 8 12 21 22 12 21 22 12 21 22 6 13 6 13 14 29 14 29 5 13 5 13 16 17 16 17 16 17 15 30 15 30 15 31 15 31 18 33 18 33 19 34 19 34 14 32 14 32 13 32 13 32 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 -145.3482 -27.2745 91.0113 -31.2208 86.853 -154.8613 93.6156 -148.3107 -30.0249 19.483 -162.8548 -98.4173 79.2449 141.0779 -41.2599 -165.1528 -45.4712 75.4077 -54.4311 65.2505 -173.8706 67.9521 -172.3663 -51.4874 -172.4386 -53.6847 67.7975 72.903 -168.3431 -46.8609 -46.171 72.5829 -165.9349 -32.1562 146.8599 -152.5925 26.4235 86.803 -94.181 61.8147 -60.9781 -175.2627 -172.4899 64.7173 -49.5673 -57.3204 179.8868 65.6022 -3.1743 177.0904 178.9415 -0.7938 -177.2586 2.5419 0.2171 -179.9824 163.9378 -16.3511 -15.0632 164.6478 -91.7328 89.9459 31.2569 -147.0644 145.7202 -32.6011 0.7987 -179.203 -178.8833 1.115 0.3218 -179.8985 -179.4802 0.2996 -178.8248 1.7834 -0.4959 -179.8878 178.7736 -2.034 0.4418 179.6342 -0.2531 179.8626 179.7486 -0.1356 -0.3075 179.5764 179.9136 -0.2025 0.317 -179.4185 179.7122 -0.0233 -0.2078 179.4277 -179.4052 0.2303 -0.0805 -179.7741 179.6545 -0.0391 0.0259 179.7194 -179.609 0.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 11781 NPrTT= 59452 LenC2= 10806 LenP2D= 35493. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 5.38D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00324 0.00396 0.00609 0.00679 0.00995 0.01333 0.01536 0.01707 0.02051 0.02066 0.02075 0.02082 0.02086 0.02091 0.02105 0.02111 0.02113 0.02115 0.02117 0.02129 0.02135 0.02162 0.02883 0.03803 0.04496 0.04838 0.05336 0.05420 0.05463 0.05657 0.05706 0.05842 0.06055 0.07798 0.09644 0.10301 0.11172 0.13182 0.14365 0.15417 0.15690 0.15972 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16025 0.16062 0.16244 0.17787 0.21115 0.21999 0.22001 0.22020 0.22600 0.23168 0.23413 0.24494 0.24741 0.25030 0.25075 0.28035 0.28667 0.28796 0.29587 0.29920 0.31798 0.32180 0.32410 0.33472 0.33899 0.33928 0.33968 0.34044 0.34134 0.34376 0.34731 0.34753 0.34941 0.34980 0.34984 0.35020 0.35067 0.35116 0.35191 0.38519 0.41625 0.41729 0.41802 0.43529 0.44827 0.45320 0.45780 0.45927 0.46302 0.46610 0.48209 0.83556 RFO step: Lambda=-3.43008255D-07. 1 2 3 0.00187222 0.00000175 0.00000000 0.00000142 0.00000111 0.00000111 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.83604 2.36655 3.01019 2.91099 2.94800 2.91761 2.95088 2.96871 2.68095 2.66189 2.81220 2.87610 2.08706 2.09488 2.66752 2.08871 2.08620 2.08419 2.08896 2.08848 2.08423 2.67746 2.07008 2.67990 2.68085 2.66752 2.06960 2.68515 2.07123 2.06982 2.66904 2.07112 2.66802 2.07411 2.67184 2.07085 2.67159 2.07075 2.07092 1.74472 1.95252 2.00104 1.86563 1.99644 1.89683 1.97288 1.93234 1.88263 1.81324 1.94689 1.91560 1.94134 2.24823 2.09039 2.22591 2.22663 1.82998 2.04996 1.86428 1.84876 1.91906 1.90348 1.86963 1.91477 2.12874 2.23956 1.90890 1.94943 1.93209 1.88903 1.89604 1.88706 1.91919 1.92162 1.97135 1.87370 1.88046 1.89450 2.07107 2.11453 2.09757 2.10953 2.10449 2.06845 2.06215 2.09488 2.12613 2.11570 2.08603 2.08143 2.09811 2.09836 2.08671 2.10815 2.08328 2.09171 2.11020 2.08725 2.08573 2.09729 2.09099 2.09490 2.09554 2.09198 2.09566 2.08667 2.09843 2.09808 -2.63750 -0.54181 1.52056 -0.66776 1.42792 -2.79289 1.50219 -2.68531 -0.62294 0.41683 -2.81256 -1.61920 1.43459 2.56357 -0.66582 -2.90436 -0.81363 1.29023 -1.01123 1.07951 -3.09982 1.15178 -3.04067 -0.93681 -3.07504 -1.01397 1.10694 1.20709 -3.01503 -0.89412 -0.87588 1.18519 -2.97708 -0.55338 2.62524 -2.67632 0.50230 1.52302 -1.58155 1.17328 -0.99042 -2.97937 -2.93339 1.18611 -0.80284 -0.93346 -3.09716 1.19708 -0.11509 3.04202 3.10530 -0.02078 -3.03959 0.09629 0.00771 -3.13961 2.92624 -0.23213 -0.25240 2.87242 -1.64651 1.53618 0.48933 -2.61116 2.53455 -0.56594 0.01755 -3.13021 -3.10542 0.03000 0.00775 -3.14081 -3.12818 0.00645 -3.11405 0.03697 -0.01272 3.13830 3.11242 -0.02728 0.01097 -3.12873 -0.00177 3.13654 -3.13707 0.00124 -0.01084 3.13402 3.13770 -0.00063 0.00663 -3.13698 3.13876 -0.00485 -0.00311 3.13818 3.13659 -0.00531 0.00149 3.14103 -3.13809 0.00146 -0.00323 3.14041 3.13867 -0.00087 0.00001 -0.00015 0.00009 -0.00007 0.00003 -0.00007 -0.00011 0.00005 -0.00003 -0.00004 0.00000 -0.00006 -0.00001 0.00001 -0.00005 0.00003 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00000 -0.00002 0.00000 -0.00002 0.00008 -0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 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0.00013 0.00005 -0.00023 -0.00031 -0.00010 -0.00022 0.00026 0.00014 -0.00017 -0.00018 0.00007 0.00005 0.00006 0.00007 0.00032 0.00034 0.00002 0.00007 0.00010 0.00015 -0.00008 -0.00016 0.00004 -0.00005 0.00017 0.00009 0.00012 0.00004 -0.00014 -0.00006 -0.00005 0.00002 -0.00017 -0.00035 0.00009 -0.00011 0.00017 -0.00033 -0.00055 0.00019 0.00006 -0.00016 0.00005 -0.00017 0.00001 0.00004 -0.00016 0.00004 0.00000 -0.00003 0.00001 0.00001 0.00010 0.00004 0.00000 -0.00006 -0.00001 0.00006 0.00001 -0.00012 -0.00001 -0.00002 -0.00005 -0.00001 -0.00006 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00039 0.00051 0.00007 -0.00023 -0.00020 0.00018 0.00067 0.00014 0.00000 -0.00016 -0.00051 -0.00016 -0.00019 0.00012 0.00000 0.00019 0.00001 -0.00017 -0.00008 -0.00028 -0.00008 0.00015 0.00024 0.00004 -0.00012 0.00004 0.00008 -0.00007 0.00000 0.00021 -0.00007 -0.00013 0.00004 0.00012 0.00025 0.00013 -0.00011 -0.00027 -0.00015 -0.00003 0.00005 -0.00002 -0.00008 -0.00002 0.00009 -0.00004 0.00005 -0.00001 0.00002 -0.00005 0.00003 0.00000 -0.00003 0.00003 -0.00005 0.00006 -0.00001 -0.00006 0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00199 -0.00156 -0.00210 -0.00226 -0.00183 -0.00237 -0.00153 -0.00110 -0.00164 0.00139 0.00057 0.00107 0.00025 0.00112 0.00030 0.00117 0.00105 0.00125 0.00083 0.00070 0.00090 0.00056 0.00043 0.00063 -0.00033 -0.00024 -0.00015 0.00027 0.00037 0.00045 0.00056 0.00065 0.00073 0.00292 0.00198 0.00214 0.00120 0.00291 0.00196 -0.00152 -0.00143 -0.00132 -0.00101 -0.00092 -0.00081 -0.00159 -0.00151 -0.00139 -0.00077 -0.00076 -0.00005 -0.00003 0.00073 0.00028 -0.00015 -0.00060 -0.00126 -0.00128 -0.00031 -0.00033 -0.00031 0.00010 -0.00062 -0.00021 -0.00034 0.00007 0.00018 -0.00004 0.00020 -0.00002 0.00019 -0.00011 0.00064 0.00033 0.00009 0.00012 -0.00031 -0.00029 -0.00008 -0.00021 0.00033 0.00019 -0.00013 -0.00016 0.00008 0.00006 -0.00005 -0.00002 0.00026 0.00029 0.00010 0.00010 0.00008 0.00008 -0.00013 -0.00018 0.00001 -0.00005 0.00010 0.00003 0.00010 0.00003 -0.00009 -0.00002 -0.00003 0.00004 3.83587 2.36621 3.01028 2.91088 2.94816 2.91727 2.95033 2.96889 2.68101 2.66173 2.81225 2.87594 2.08708 2.09491 2.66736 2.08875 2.08621 2.08417 2.08897 2.08850 2.08433 2.67750 2.07008 2.67984 2.68084 2.66758 2.06962 2.68503 2.07122 2.06980 2.66899 2.07112 2.66796 2.07408 2.67181 2.07084 2.67158 2.07074 2.07090 1.74433 1.95303 2.00111 1.86540 1.99624 1.89701 1.97356 1.93248 1.88263 1.81308 1.94638 1.91543 1.94115 2.24835 2.09040 2.22610 2.22664 1.82981 2.04988 1.86400 1.84868 1.91921 1.90372 1.86967 1.91464 2.12878 2.23964 1.90884 1.94944 1.93230 1.88896 1.89591 1.88711 1.91931 1.92187 1.97148 1.87359 1.88019 1.89435 2.07104 2.11458 2.09755 2.10945 2.10447 2.06854 2.06211 2.09493 2.12612 2.11572 2.08598 2.08146 2.09812 2.09833 2.08674 2.10810 2.08334 2.09170 2.11013 2.08731 2.08574 2.09728 2.09099 2.09491 2.09554 2.09198 2.09566 2.08670 2.09841 2.09807 -2.63949 -0.54337 1.51846 -0.67002 1.42609 -2.79526 1.50066 -2.68641 -0.62457 0.41822 -2.81199 -1.61814 1.43484 2.56469 -0.66552 -2.90319 -0.81258 1.29148 -1.01040 1.08021 -3.09892 1.15234 -3.04023 -0.93618 -3.07537 -1.01421 1.10679 1.20736 -3.01467 -0.89367 -0.87532 1.18584 -2.97635 -0.55046 2.62721 -2.67418 0.50350 1.52593 -1.57959 1.17176 -0.99185 -2.98068 -2.93440 1.18518 -0.80365 -0.93506 -3.09866 1.19569 -0.11586 3.04126 3.10525 -0.02081 -3.03885 0.09657 0.00755 -3.14021 2.92498 -0.23341 -0.25271 2.87209 -1.64682 1.53628 0.48871 -2.61138 2.53421 -0.56588 0.01773 -3.13025 -3.10522 0.02998 0.00795 -3.14092 -3.12754 0.00678 -3.11396 0.03708 -0.01303 3.13801 3.11234 -0.02749 0.01130 -3.12854 -0.00190 3.13638 -3.13698 0.00130 -0.01089 3.13400 3.13796 -0.00034 0.00673 -3.13687 3.13883 -0.00478 -0.00323 3.13799 3.13660 -0.00536 0.00159 3.14107 -3.13798 0.00149 -0.00332 3.14039 3.13864 -0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000025 0.008500 0.001872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.936907e-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 1 2 3 3 3 3 4 4 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 4 6 4 5 9 10 6 7 8 11 8 12 21 22 13 23 24 25 26 27 28 14 29 16 17 15 30 15 31 32 18 33 19 34 20 35 20 36 37 2.0299 1.2523 1.5929 1.5404 1.56 1.5439 1.5615 1.571 1.4187 1.4086 1.4882 1.522 1.1044 1.1086 1.4116 1.1053 1.104 1.1029 1.1054 1.1052 1.1029 1.4169 1.0954 1.4181 1.4186 1.4116 1.0952 1.4209 1.096 1.0953 1.4124 1.096 1.4119 1.0976 1.4139 1.0958 1.4137 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 9 1 1 1 3 3 6 3 3 8 2 2 4 4 4 4 12 12 21 5 5 6 3 3 3 23 23 24 3 3 3 26 26 27 5 5 14 7 7 16 8 8 15 11 11 15 13 13 14 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 5 9 10 9 10 10 3 6 7 6 7 7 8 11 11 4 8 8 12 21 22 21 22 22 6 13 13 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 16 17 17 15 30 30 15 31 31 14 32 32 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 99.9652 111.871 114.6511 106.8927 114.3877 108.6802 113.0379 110.7147 107.8667 103.8907 111.5485 109.7557 111.2305 128.814 119.7708 127.5355 127.5767 104.8499 117.454 106.8156 105.9262 109.9539 109.0614 107.122 109.708 121.9679 128.3171 109.3721 111.6943 110.7009 108.2334 108.6354 108.1208 109.9615 110.1006 112.9501 107.3551 107.7425 108.5467 118.6636 121.1535 120.182 120.8673 120.5786 118.5134 118.1528 120.0279 121.8184 121.2205 119.521 119.2573 120.2131 120.2271 119.5595 120.7884 119.3631 119.8463 120.9053 119.5909 119.5037 120.1658 119.8051 120.029 120.0657 119.8618 120.0724 119.5576 120.231 120.2112 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 5 5 5 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 1 1 3 3 7 7 1 1 1 3 3 3 6 6 6 3 3 11 11 3 3 8 8 2 2 4 4 4 4 21 21 22 22 5 5 6 6 5 5 29 29 7 7 17 17 7 7 16 16 8 8 30 30 11 11 31 31 12 12 33 33 12 12 34 34 16 16 35 35 17 17 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 1 6 7 1 6 7 1 6 7 8 11 8 11 8 11 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 8 2 8 2 8 12 21 22 12 21 22 12 21 22 6 13 6 13 14 29 14 29 5 13 5 13 16 17 16 17 16 17 15 30 15 30 15 31 15 31 18 33 18 33 19 34 19 34 14 32 14 32 13 32 13 32 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 -151.1176 -31.0437 87.1216 -38.2601 81.8139 -160.0208 86.069 -153.857 -35.6917 23.8827 -161.1477 -92.7736 82.196 146.8818 -38.1486 -166.4078 -46.6173 73.9247 -57.9393 61.8512 -177.6069 65.9921 -174.2174 -53.6755 -176.1866 -58.0963 63.4231 69.1611 -172.7486 -51.2292 -50.1841 67.9062 -170.5743 -31.7066 150.4149 -153.3421 28.7795 87.2625 -90.616 67.2238 -56.7467 -170.7051 -168.0706 67.9588 -45.9995 -53.4835 -177.454 68.5877 -6.5942 174.2949 177.9203 -1.1906 -174.1554 5.5169 0.4415 -179.8861 167.6613 -13.3 -14.4614 164.5773 -94.3381 88.0167 28.0366 -149.6087 145.2191 -32.4262 1.0057 -179.348 -177.9275 1.7187 0.4442 -179.9549 -179.2314 0.3695 -178.4217 2.1182 -0.7288 179.8111 178.3284 -1.5631 0.6286 -179.2629 -0.1012 179.7107 -179.7407 0.0712 -0.621 179.5659 179.7771 -0.036 0.3799 -179.7355 179.8374 -0.278 -0.1779 179.8043 179.7136 -0.3042 0.0852 179.9679 -179.7992 0.0836 -0.1851 179.9321 179.8327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0959999999998 AuxInfo=1/0/N:9,10,20,18,19,15,14,16,17,13,11,7,12,8,5,6,3,4,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:37BrO1CCC3C3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s4;s5s6;s3;s3;s5;s7;s8;s11;s13s14;s12;s12;s16;s17;s18s19;s7;s7;s9;s9;s9;s10;s10;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.151430 0.000000 2.965805 3.603565 0.000000 1.971793 2.472752 1.583293 0.000000 4.132696 3.523988 1.531510 2.414484 0.000000 2.888218 1.197653 2.478286 1.560501 2.379504 0.000000 2.862451 3.258842 2.594431 1.533178 3.239467 2.523213 0.000000 4.093208 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6.304678 4.822392 5.783165 3.424247 5.361100 6.218171 3.888692 5.358719 5.278670 2.176967 7.248800 3.442060 1.096049 2.177758 8.616342 7.092704 9.660395 8.326983 9.537014 6.812922 5.403330 4.894873 5.543254 6.393540 5.014517 6.374673 5.192232 2.507668 4.361189 0.000000 7.598293 5.283238 5.445553 5.802847 3.924229 4.772530 6.270712 3.422291 6.013108 6.398410 3.457045 6.857778 2.179218 2.180426 1.095301 8.244908 6.306271 9.022607 7.290169 8.605171 7.167549 5.579183 5.904264 5.781387 7.104698 6.502669 7.416732 6.318912 4.355423 2.540460 2.496938 0.000000 3.197247 4.684374 4.887067 3.593211 5.811983 4.530860 2.759158 5.685989 5.816729 5.007865 7.045663 2.176369 6.831905 7.988974 7.903982 1.095992 3.432083 2.176425 3.917008 3.441212 2.485858 3.721728 6.809959 6.048519 5.622195 6.094411 4.574365 4.885110 7.440613 7.038522 8.971242 8.835496 0.000000 4.960299 3.212335 4.540148 3.500359 4.139803 3.038939 2.758113 3.358145 5.839621 5.244349 5.027159 2.180593 3.689122 5.232039 4.656344 3.434991 1.097572 3.916092 2.173546 3.438917 3.745204 2.500119 6.543233 5.808675 6.434268 6.149770 5.733420 4.802972 5.846769 3.657469 6.157173 5.281314 4.341974 0.000000 5.202071 5.750039 7.087210 5.611956 7.744491 6.044768 4.732348 7.267308 8.024181 7.385381 8.982656 3.450169 8.136226 9.690831 9.320443 2.175860 3.914385 1.095845 3.437992 2.179601 4.773893 5.510350 9.054657 8.051669 7.915258 8.487965 7.052081 7.151648 9.532055 8.038531 10.691058 10.093415 2.502536 5.011928 0.000000 6.434655 4.623408 6.848191 5.548825 6.577415 5.018327 4.729400 5.628916 8.035873 7.544738 7.498974 3.451570 5.748384 7.573981 6.780808 3.916800 2.175945 3.438259 1.095795 2.179912 5.534075 4.768339 8.850642 7.867421 8.507130 8.524480 7.851401 7.093433 8.342603 5.325775 8.462873 7.182833 5.012791 2.498004 4.346506 0.000000 6.538480 5.730123 7.867013 6.367603 8.054083 6.241385 5.466265 7.252781 8.939922 8.405400 9.173968 3.944668 7.712568 9.531482 8.874260 3.443498 3.441884 2.181800 2.181473 1.095883 5.927755 5.909909 9.907358 8.810629 9.121493 9.487906 8.383062 8.034572 9.908801 7.355364 10.490687 9.421347 4.347028 4.344051 2.514042 2.514281 0.000000 0.3953353 0.2361544 0.1772617 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= 229 229 229 229 230 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11781 NPrTT= 59452 LenC2= 10794 LenP2D= 35345. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 5.94D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -783.319534039517 -783.382009351260 -0.062475311743 -783.568686487189 -0.186677135928 -782.537632374380 1.031054112808 -783.538829468751 -1.001197094370 -783.665519305108 -0.126689836357 -783.666359360133 -0.000840055025 -783.666889481289 -0.000530121156 -783.666936551611 -0.000047070322 -783.666937899553 -0.000001347941 -783.666938069530 -0.000000169977 -783.666938089202 -0.000000019672 -783.666938090488 -0.000000001286 -783.666938090659 -0.000000000171 -783.666938090645 0.000000000015 -783.666938090654 -0.000000000009 -783.666938091 16 7.716628003092e+02 -4.773233124832e+03 1.739500008294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249444. IVT= 187119 IEndB= 187119 NGot= 939524096 MDV= 554846663 LenX= 554846663 LenY= 554790997 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.35852158e+00 2.60036754e-02 1.30513181e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 8 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 -0.009329091 0.012643301 -0.011274019 -0.047530991 -0.039219137 -0.056812333 0.001060993 -0.002061229 0.002723494 0.015018921 -0.002982320 0.000008258 -0.016630947 0.001784476 -0.003957849 0.047952228 0.034560982 0.049527438 -0.004524230 0.003742611 0.017122995 -0.004666589 0.011092818 0.001817455 0.004197375 0.006368675 -0.008516037 0.000754942 0.005181875 0.005669284 0.006933569 0.003122838 0.004450292 0.007120864 0.002547751 0.006484682 0.001128009 -0.013650080 -0.004342960 0.010943953 0.004421336 0.007216397 -0.001888701 -0.012938864 -0.005129763 -0.002603382 0.004288435 0.000863752 0.000832065 -0.002211668 0.000048823 -0.007869451 0.006121917 -0.002281262 -0.000216053 -0.010617532 0.000205582 -0.007956059 -0.004470865 -0.001920319 0.002303947 -0.002544758 -0.004777946 0.000392611 0.000328859 -0.004767680 0.005828442 -0.000997383 0.003660988 -0.001105690 -0.002629901 -0.003250051 -0.003255736 0.002853576 0.000478793 0.005230802 0.001683805 -0.000853764 -0.002880181 0.003755544 -0.001111642 -0.002009041 -0.002953833 0.004083450 0.002922960 0.003904059 0.002832805 -0.001962513 -0.002260209 -0.001578687 0.003223867 -0.001063595 0.001456355 0.002227626 -0.003853172 0.000356198 0.000986886 0.003881135 0.000904055 0.005113571 -0.002922220 0.002066652 -0.004255259 0.002711268 -0.000748085 -0.000531077 -0.005065536 0.000206443 -0.004958640 -0.002552957 -0.000861794 0.056812333 0.012045955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.679355622669 -783.679408306658 -0.000052683989 -783.679407099395 0.000001207262 -783.679408736007 -0.000001636612 -783.679408886004 -0.000000149998 -783.679408913373 -0.000000027369 -783.679408916860 -0.000000003487 -783.679408916948 -0.000000000088 -783.679408916993 -0.000000000045 -783.679408917 9 7.706980324617e+02 -4.737582113516e+03 1.722229344583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249444. IVT= 187119 IEndB= 187119 NGot= 939524096 MDV= 554846663 LenX= 554846663 LenY= 554790997 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= 27730 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 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 -18.763187 -9.995115 -9.976590 -9.948320 -9.937248 -9.933184 -9.929723 -9.928238 -9.928016 -9.927773 -9.920467 -9.912493 -9.901101 -9.900334 -9.900087 -9.899851 -9.899629 -9.898430 -9.895382 -0.958963 -0.824565 -0.782828 -0.768813 -0.730460 -0.713186 -0.700676 -0.686248 -0.667938 -0.654490 -0.634521 -0.609563 -0.580639 -0.555822 -0.540913 -0.524936 -0.515885 -0.502307 -0.457842 -0.440720 -0.439090 -0.433396 -0.421789 -0.409970 -0.406671 -0.403843 -0.393854 -0.383979 -0.375940 -0.366946 -0.363025 -0.358816 -0.354459 -0.349861 -0.345474 -0.332622 -0.331643 -0.323520 -0.318580 -0.312228 -0.305454 -0.298841 -0.293171 -0.291075 -0.249324 -0.243406 -0.239012 -0.235653 -0.217890 -0.216935 -0.205010 -0.106198 -0.061650 -0.046506 -0.033663 -0.030132 -0.014874 0.043295 0.048944 0.053430 0.074132 0.082889 0.086328 0.092671 0.100880 0.107882 0.112394 0.115763 0.121621 0.127435 0.129098 0.133740 0.135968 0.140360 0.145542 0.147488 0.154715 0.160762 0.168326 0.176211 0.180839 0.182283 0.186071 0.195580 0.200032 0.207477 0.217450 0.224043 0.232053 0.236862 0.241703 0.259992 0.264747 0.266578 0.273996 0.280041 0.285155 0.292718 0.302062 0.304138 0.312178 0.315762 0.329975 0.335422 0.338208 0.343311 0.348217 0.352267 0.357778 0.363405 0.366042 0.367722 0.374983 0.379047 0.382305 0.385868 0.390765 0.396532 0.401940 0.408789 0.416000 0.419976 0.424991 0.429051 0.437318 0.445814 0.450294 0.452758 0.460413 0.471653 0.474936 0.480322 0.493509 0.496366 0.511453 0.515983 0.529733 0.542749 0.553027 0.557191 0.571796 0.582655 0.597013 0.605489 0.623037 0.626080 0.642475 0.647768 0.660645 0.666841 0.675213 0.692816 0.723521 0.731735 0.754190 0.776156 0.812475 0.832768 0.851253 0.866189 0.894214 0.900252 0.919717 0.925229 0.928554 0.933843 0.954841 0.965395 0.980789 0.995160 1.026125 1.040469 1.053226 1.062789 1.066404 1.094702 1.113726 1.126365 1.133486 1.136870 1.148491 1.173322 1.176703 1.182222 1.205446 1.216041 1.238039 1.266347 1.301388 1.327309 1.336977 1.399048 1.429435 1.461838 1.507416 1.756971 7.902724 22.294507 22.358940 22.494151 22.539098 22.561597 22.562381 22.580411 22.588509 22.620907 22.644732 22.657648 22.670695 22.685323 22.692489 22.709783 22.725511 22.781666 22.788704 41.573858 29.116174 15.953956 15.959580 15.958826 15.952556 15.956009 15.954133 15.954270 15.956009 15.951272 15.955828 15.955157 15.955873 15.955687 15.954997 15.955571 15.955916 15.954700 15.955674 2.646327 1.431781 1.361767 1.452074 1.071110 1.512796 1.308934 1.553851 1.604382 1.497091 1.356740 1.536817 1.558421 1.525138 1.423096 1.454447 1.477694 1.188647 1.019359 1.242803 1.356852 1.228299 1.182298 1.291497 1.184554 1.199098 1.276208 1.377629 1.673705 1.220007 1.251266 1.133207 1.289074 1.268156 1.214893 1.304361 1.486556 1.324581 1.174890 1.188153 1.278816 1.327011 1.381386 1.401558 1.250011 1.184755 0.821643 0.945080 1.239805 1.300895 2.057314 1.733528 1.431816 1.415848 1.433760 1.396072 1.734353 0.418530 0.513836 0.504225 1.364451 1.212071 1.385472 1.268767 1.282536 1.152258 1.183354 1.266144 1.183667 1.115646 1.242456 1.361108 1.378202 1.183750 1.266669 1.170718 1.337964 1.175338 1.430622 1.311455 1.420884 1.257284 1.158643 1.260084 1.304364 1.366527 1.311061 0.934028 1.199164 1.431267 1.144338 1.299698 1.396396 1.729979 1.456421 1.520794 1.551282 1.397753 1.584917 1.406597 1.735246 1.522109 1.422369 1.606995 1.751572 1.613335 1.940900 1.910525 1.705255 1.746921 1.870782 1.879240 1.786075 1.933369 1.816473 1.761296 1.646626 1.795885 1.625400 1.790602 1.775553 1.706805 1.852166 1.589367 2.038443 1.940396 2.160210 2.068178 1.969971 1.861584 1.948592 1.901927 1.987027 1.967781 1.836243 1.829198 2.108592 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2.13755 -0.11049 0.73523 2.60496 0.48095 0.31178 0.48902 0.51727 0.78089 0.19326 -2.09181 0.06820 -0.04810 -0.02652 -0.09643 -0.04255 -0.08758 -0.01426 -0.00299 -0.04483 -0.05068 -0.00497 0.01243 0.00619 -0.03611 -0.00107 -0.03816 -0.04127 0.04041 0.00221 -0.03540 0.00528 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 36 H 1S 2S 37 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|36 H 1S|2S|37 H 1S|2S 1.21340 0.76848 1.26666 1.16619 1.21540 0.44885 0.38511 0.41865 0.03820 0.03609 0.03354 1.13256 0.85907 0.98065 0.86990 1.14056 1.20802 1.01155 0.32157 0.35834 0.26405 1.17439 0.81382 0.72084 0.53399 0.82394 0.86290 0.87602 0.03484 -0.02813 -0.02851 1.17468 0.81367 0.71643 0.83720 0.84071 0.79477 0.82154 0.10694 0.15181 0.15869 1.17442 0.81370 0.75530 0.44791 0.87235 0.89609 0.80619 -0.00941 -0.16411 0.08069 1.17461 0.81364 0.78639 0.33830 0.83469 0.85137 0.78292 0.10575 0.12753 0.10927 1.17427 0.81403 0.72052 0.72329 0.88421 0.93441 0.85137 0.12458 0.25058 0.13700 1.17432 0.81375 0.75115 0.43587 0.87250 0.92101 0.83145 0.04224 -0.11620 0.07398 1.17427 0.81418 0.72341 0.72623 0.90332 0.91490 0.88246 0.20198 0.21846 0.16605 1.17422 0.81426 0.72238 0.72832 0.92604 0.90590 0.88498 0.21453 0.20819 0.17358 1.17435 0.81402 0.74999 0.55856 0.87486 0.91726 0.83207 0.13889 0.13624 0.21753 1.17439 0.81392 0.75324 0.40114 0.89220 0.91289 0.77712 -0.17136 -0.27244 0.17433 1.17439 0.81398 0.75427 0.57425 0.87004 0.92346 0.81350 0.12298 0.14785 0.20374 1.17445 0.81410 0.75882 0.53789 0.88041 0.90069 0.80873 0.17622 -0.00761 0.17890 1.17442 0.81415 0.75528 0.53911 0.86707 0.92540 0.81108 0.07109 0.13039 0.13830 1.17440 0.81399 0.75417 0.56110 0.90912 0.93933 0.75948 0.03828 0.21386 0.23564 1.17439 0.81400 0.75289 0.55630 0.92743 0.91707 0.76687 0.15648 0.07815 0.24956 1.17441 0.81414 0.75550 0.52019 0.92741 0.91874 0.75862 0.12291 -0.00444 0.24483 1.17441 0.81413 0.75500 0.52294 0.90831 0.93816 0.75882 -0.02703 0.15281 0.23856 1.17442 0.81417 0.75534 0.53648 0.92644 0.91680 0.75839 0.10548 0.00963 0.24137 0.51197 0.22211 0.51076 0.25548 0.51130 0.27008 0.51053 0.23951 0.50924 0.23994 0.51041 0.27513 0.50873 0.25060 0.51343 0.25196 0.51514 0.23639 0.51152 0.21163 0.51509 0.25242 0.51468 0.24814 0.51596 0.24531 0.51706 0.25566 0.51634 0.25995 0.51647 0.26057 0.51612 0.25741 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 Br O 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 0.009439 -0.146266 0.215905 -0.416433 0.326867 0.075548 -0.614262 0.199932 -0.725257 -0.752402 -0.413758 0.544570 -0.398486 -0.222596 -0.226281 -0.399368 -0.393151 -0.232319 -0.236126 -0.238524 0.265928 0.233765 0.218623 0.249958 0.250812 0.214456 0.240672 0.234613 0.248473 0.276855 0.232485 0.237187 0.238721 0.227276 0.223712 0.222959 0.226474 0.00000 1.42660332e+00 -7.48916588e-02 1.48902255e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6261 -0.1904 3.7847 5.2449 -111.4204 -116.6266 -136.7436 -1.0891 2.1803 1.8298 10.1765 4.9702 -15.1467 -1.0891 2.1803 1.8298 12.0014 -123.3478 55.1800 14.3796 -46.1762 27.7833 27.8922 -24.1738 18.1108 0.4133 -4585.5042 -2109.2958 -943.7665 -53.4226 145.9543 -45.6183 155.9800 -8.2497 137.3401 -1072.6478 -1051.7762 -529.0663 36.8575 -6.6195 -16.1880 0 -783.6794089 8.893E-9 3.777E-5 7.5659773,3.6952461,-11.2612233,-0.8097316,1.6210175,1.36038 C01 [X(C18H17Br1O1)] 1.4266033 -0.0748917 1.4890225 @ -0.000082031 -0.000033523 0.000003594 0.000110070 0.000072415 0.000081534 -0.000000258 0.000040351 0.000021384 0.000059084 -0.000051870 -0.000131948 -0.000023390 0.000023263 0.000053005 -0.000157421 0.000011619 -0.000003684 -0.000112957 -0.000080842 0.000073616 0.000039598 -0.000023062 0.000005622 0.000055098 0.000003146 -0.000021644 0.000014927 -0.000069295 -0.000115474 -0.000048446 0.000012825 -0.000012397 0.000018489 0.000017209 -0.000049763 -0.000031942 0.000046841 -0.000019480 -0.000019777 -0.000029812 -0.000006997 0.000032646 0.000025087 0.000020658 0.000015297 -0.000011646 0.000027706 -0.000014952 -0.000007919 0.000030541 0.000016876 -0.000002534 -0.000002106 0.000017149 0.000016490 0.000008496 0.000011642 0.000016163 0.000005911 0.000014716 0.000010703 -0.000032749 0.000024333 -0.000004101 -0.000012423 0.000029432 -0.000003688 0.000006680 -0.000003778 -0.000011682 0.000000687 0.000022721 -0.000019975 0.000003509 0.000012216 0.000008104 0.000005677 -0.000002859 0.000016876 0.000005782 0.000003256 0.000002596 0.000032460 0.000016213 0.000002636 -0.000006120 -0.000000616 -0.000006436 0.000004654 0.000002838 0.000012324 0.000000433 -0.000010286 -0.000000402 0.000006867 -0.000002502 0.000007612 -0.000001647 -0.000006290 0.000001751 0.000003822 0.000000951 0.000002909 0.000001152 0.000001606 0.000003902 0.000004807 -0.000001652 0.000001964 0.000007836 312.0959999999998 AuxInfo=1/0/N:9,10,20,18,19,15,14,16,17,13,11,7,12,8,5,6,3,4,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:37BrO1CCC3C3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s4;s5s6;s3;s3;s5;s7;s8;s11;s13s14;s12;s12;s16;s17;s18s19;s7;s7;s9;s9;s9;s10;s10;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000288777 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H17BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.0959999999998 0 1 AuxInfo=1/0/N:9,10,20,18,19,15,14,16,17,13,11,7,12,8,5,6,3,4,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:37BrO1CCC3C3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s4;s5s6;s3;s3;s5;s7;s8;s11;s13s14;s12;s12;s16;s17;s18s19;s7;s7;s9;s9;s9;s10;s10;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10552.inp" -scrdir="/scratch/" chk=000288777-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 000288777 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 79 16 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 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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| 0.000324 0.000088 0.081899 0.028326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.289285e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.9753536100 235 543 235 70 70 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 37 37 37 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 0 312.0959999999998 AuxInfo=1/0/N:9,10,20,18,19,15,14,16,17,13,11,7,12,8,5,6,3,4,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:37BrO1CCC3C3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s4;s5s6;s3;s3;s5;s7;s8;s11;s13s14;s12;s12;s16;s17;s18s19;s7;s7;s9;s9;s9;s10;s10;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.261919 0.000000 3.031321 3.667372 0.000000 2.029944 2.527762 1.592923 0.000000 4.218758 3.579561 1.540431 2.399915 0.000000 2.966735 1.252326 2.483973 1.561539 2.377233 0.000000 2.923252 3.344542 2.616024 1.570971 3.186024 2.562173 0.000000 4.183920 2.460878 2.443028 2.417464 1.418697 1.488154 3.228192 0.000000 3.185933 4.155140 1.560014 2.611981 2.490614 3.204046 3.971826 3.233485 0.000000 3.779936 5.041072 1.543931 2.640586 2.592434 3.860988 2.948142 3.753143 2.521946 0.000000 5.568935 4.849903 2.660308 3.769594 1.408612 3.707515 4.338377 2.445694 3.356041 3.181712 0.000000 3.452550 3.324384 4.012631 2.643668 4.396532 3.076412 1.521968 4.009501 5.243328 4.465396 5.567019 0.000000 5.502048 3.138578 3.786460 3.790131 2.475046 2.609996 4.407232 1.411593 4.445222 5.002365 2.865698 4.948318 0.000000 6.609860 5.215438 3.909044 4.751661 2.430285 4.266179 5.255985 2.792696 4.522323 4.567459 1.416851 6.261417 2.455658 0.000000 6.587583 4.525383 4.351371 4.766917 2.829116 3.849475 5.292798 2.421877 4.969996 5.321223 2.472554 6.006901 1.411590 1.420918 0.000000 3.570631 4.186789 4.961656 3.539135 5.617310 4.153724 2.557778 5.281424 6.021649 5.266958 6.839703 1.418143 6.276824 7.622985 7.386993 0.000000 4.559209 3.310640 4.769601 3.482223 4.709326 3.297765 2.554551 4.004518 6.030103 5.392651 5.750470 1.418646 4.560123 6.132821 5.623844 2.438124 0.000000 4.716128 4.877461 6.283405 4.796537 6.806910 5.126236 3.858190 6.280476 7.313820 6.661201 8.018748 2.460998 7.099729 8.665246 8.266119 1.412393 2.818553 0.000000 5.505387 4.150169 6.133055 4.755522 6.078126 4.460860 3.856516 5.250898 7.321517 6.761240 7.110573 2.462391 5.636834 7.385674 6.734076 2.821019 1.411854 2.443316 0.000000 5.574395 4.865294 6.786108 5.301572 7.007006 5.258083 4.370404 6.272050 7.889453 7.310289 8.140588 2.848788 6.829663 8.566250 7.986202 2.449661 2.447853 1.413874 1.413747 0.000000 2.987799 4.294759 2.874970 2.166003 3.786913 3.497135 1.104427 4.130423 4.140108 2.678678 4.836386 2.164117 5.377566 5.919949 6.155040 2.688293 3.409421 4.074948 4.583973 4.853243 0.000000 3.895385 3.751670 2.681397 2.156990 2.789440 2.815423 1.108561 2.956368 4.209477 2.878438 3.692411 2.155760 3.961995 4.511996 4.633337 3.390440 2.686789 4.562673 4.066122 4.836342 1.780327 0.000000 4.281952 5.021456 2.190712 3.552413 2.695421 4.018887 4.791433 3.671895 1.105298 2.801319 3.082808 6.144787 4.689163 4.228776 4.908936 7.004703 6.856794 8.315803 8.191891 8.846636 4.929526 4.831177 0.000000 3.176449 3.587987 2.219380 2.777707 2.762955 2.875567 4.312177 3.034949 1.103972 3.498735 3.727496 5.370076 4.118459 4.642860 4.806832 6.150273 6.014384 7.331425 7.218606 7.807884 4.681428 4.618577 1.789978 0.000000 2.888501 4.709010 2.206001 2.978809 3.467520 3.872942 4.240755 4.186765 1.102906 2.718619 4.348524 5.476133 5.466186 5.582392 6.053474 6.018875 6.455669 7.330388 7.694524 8.081207 4.166489 4.674755 1.793645 1.786769 0.000000 4.657352 5.842179 2.184263 3.586538 2.924194 4.633704 4.022578 4.270031 2.675478 1.105432 3.075825 5.544290 5.389238 4.479650 5.461854 6.372371 6.400240 7.765784 7.788638 8.392187 3.768783 3.825877 2.503466 3.735366 2.901897 0.000000 3.409876 5.382430 2.185855 2.878096 3.533699 4.324590 3.122456 4.540075 2.824927 1.105177 4.258717 4.537532 5.875065 5.644502 6.328983 5.052574 5.675879 6.464359 6.963453 7.304150 2.527514 3.376424 3.272006 3.801242 2.574125 1.781080 0.000000 4.353605 5.291273 2.219944 2.961909 2.833312 4.110783 2.701115 3.909661 3.506526 1.102928 3.265755 4.158335 5.041580 4.534280 5.286883 5.034459 4.988830 6.383500 6.347225 6.949693 2.406780 2.331556 3.766908 4.390296 3.787432 1.783678 1.792567 0.000000 5.984027 5.760514 2.954337 4.314196 2.186484 4.563164 4.804306 3.447495 3.525226 2.978814 1.095438 6.164101 3.961024 2.183588 3.462145 7.360160 6.500213 8.614257 7.890527 8.851007 5.078712 4.160187 3.018671 4.138006 4.377217 2.528827 4.044367 3.078415 0.000000 5.833719 2.966463 4.615374 4.309398 3.460939 2.890832 4.877990 2.176992 5.213445 5.907165 3.960634 5.110227 1.095187 3.459904 2.195943 6.373114 4.502251 7.007999 5.360673 6.573544 5.927490 4.547844 5.565309 4.723337 6.179677 6.382273 6.700248 5.937293 5.056021 0.000000 7.634907 6.304679 4.822392 5.783166 3.424248 5.361100 6.218171 3.888693 5.358720 5.278670 2.176967 7.248800 3.442060 1.096049 2.177759 8.616342 7.092704 9.660395 8.326983 9.537015 6.812923 5.403331 4.894874 5.543254 6.393541 5.014518 6.374673 5.192233 2.507668 4.361189 0.000000 7.598293 5.283238 5.445553 5.802846 3.924229 4.772530 6.270712 3.422291 6.013108 6.398410 3.457044 6.857778 2.179218 2.180425 1.095301 8.244908 6.306271 9.022607 7.290169 8.605172 7.167549 5.579183 5.904264 5.781386 7.104698 6.502669 7.416732 6.318912 4.355422 2.540460 2.496938 0.000000 3.197248 4.684374 4.887067 3.593211 5.811983 4.530860 2.759158 5.685989 5.816729 5.007865 7.045663 2.176369 6.831905 7.988975 7.903982 1.095992 3.432083 2.176424 3.917007 3.441212 2.485858 3.721728 6.809959 6.048519 5.622195 6.094411 4.574365 4.885111 7.440614 7.038522 8.971242 8.835496 0.000000 4.960299 3.212335 4.540147 3.500359 4.139803 3.038938 2.758113 3.358144 5.839621 5.244350 5.027159 2.180593 3.689122 5.232039 4.656344 3.434990 1.097572 3.916093 2.173546 3.438918 3.745204 2.500119 6.543233 5.808675 6.434268 6.149770 5.733420 4.802973 5.846769 3.657469 6.157173 5.281314 4.341974 0.000000 5.202071 5.750039 7.087209 5.611956 7.744490 6.044768 4.732348 7.267307 8.024181 7.385381 8.982655 3.450169 8.136226 9.690831 9.320442 2.175860 3.914385 1.095845 3.437992 2.179601 4.773893 5.510350 9.054657 8.051669 7.915257 8.487965 7.052081 7.151648 9.532055 8.038531 10.691058 10.093415 2.502536 5.011928 0.000000 6.434654 4.623407 6.848190 5.548824 6.577415 5.018326 4.729400 5.628915 8.035872 7.544737 7.498973 3.451570 5.748384 7.573981 6.780808 3.916799 2.175944 3.438259 1.095795 2.179912 5.534075 4.768338 8.850641 7.867420 8.507129 8.524480 7.851401 7.093433 8.342603 5.325774 8.462873 7.182833 5.012790 2.498004 4.346506 0.000000 6.538480 5.730123 7.867012 6.367603 8.054082 6.241385 5.466265 7.252780 8.939922 8.405400 9.173967 3.944669 7.712568 9.531483 8.874260 3.443498 3.441885 2.181800 2.181473 1.095883 5.927755 5.909909 9.907358 8.810629 9.121492 9.487906 8.383062 8.034572 9.908801 7.355363 10.490687 9.421347 4.347028 4.344051 2.514043 2.514281 0.000000 C18H17BrO 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 0 312.0959999999998 AuxInfo=1/0/N:9,10,20,18,19,15,14,16,17,13,11,7,12,8,5,6,3,4,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:37BrO1CCC3C3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s4;s5s6;s3;s3;s5;s7;s8;s11;s13s14;s12;s12;s16;s17;s18s19;s7;s7;s9;s9;s9;s10;s10;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3953353 0.2361544 0.1772617 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= 11781 NPrTT= 59452 LenC2= 10794 LenP2D= 35345. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 5.94D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 232 232 232 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -783.350035175464 -783.348406695831 0.001628479633 -783.522052866688 -0.173646170857 -783.067815018214 0.454237848473 -783.644432033094 -0.576617014880 -783.677824461184 -0.033392428090 -783.679288432146 -0.001463970961 -783.679406319450 -0.000117887304 -783.679427725733 -0.000021406283 -783.679430568178 -0.000002842445 -783.679430774007 -0.000000205829 -783.679430841024 -0.000000067017 -783.679430845426 -0.000000004402 -783.679430845851 -0.000000000425 -783.679430845928 -0.000000000076 -783.679430845935 -0.000000000007 -783.679430846 16 7.706980562373e+02 -4.737582032027e+03 1.722229191334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=391249832. IVT= 187507 IEndB= 187507 NGot= 939524096 MDV= 554846275 LenX= 554846275 LenY= 554790609 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523487 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=391073391. 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 4.77D+02 9.09D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.08D+02 1.45D+00. 111 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 4.52D-01 6.06D-02. 111 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.68D-04 8.51D-04. 74 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 2.24D-08 1.54D-05. 9 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 3.15D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.98D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 530 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.559 -21.582 217.091 -26.729 -17.780 142.587 458.076 -60.559 416.810 -95.730 -52.625 283.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3770.300S 2018-04-14T05:48:23.000+02:00 -18.76319 -9.99512 -9.97660 -9.94833 -9.93725 -9.93318 -9.92972 -9.92824 -9.92802 -9.92777 -9.92047 -9.91249 -9.90110 -9.90034 -9.90009 -9.89985 -9.89963 -9.89843 -9.89538 -0.95897 -0.82457 -0.78282 -0.76881 -0.73046 -0.71319 -0.70068 -0.68625 -0.66794 -0.65449 -0.63452 -0.60956 -0.58064 -0.55583 -0.54091 -0.52493 -0.51589 -0.50230 -0.45784 -0.44072 -0.43910 -0.43340 -0.42179 -0.40997 -0.40668 -0.40384 -0.39386 -0.38398 -0.37594 -0.36695 -0.36302 -0.35881 -0.35446 -0.34986 -0.34547 -0.33262 -0.33165 -0.32352 -0.31858 -0.31223 -0.30545 -0.29884 -0.29317 -0.29107 -0.24932 -0.24341 -0.23901 -0.23565 -0.21789 -0.21694 -0.20501 -0.10620 -0.06165 -0.04651 -0.03366 -0.03013 -0.01488 0.04325 0.04895 0.05344 0.07413 0.08290 0.08633 0.09267 0.10088 0.10789 0.11240 0.11576 0.12161 0.12744 0.12910 0.13374 0.13596 0.14036 0.14554 0.14749 0.15472 0.16077 0.16833 0.17620 0.18084 0.18229 0.18608 0.19558 0.20003 0.20748 0.21744 0.22405 0.23205 0.23687 0.24170 0.26001 0.26478 0.26659 0.27399 0.28004 0.28517 0.29273 0.30205 0.30413 0.31220 0.31576 0.32998 0.33542 0.33822 0.34331 0.34823 0.35229 0.35779 0.36339 0.36605 0.36773 0.37498 0.37906 0.38229 0.38587 0.39077 0.39653 0.40195 0.40878 0.41599 0.42000 0.42499 0.42908 0.43732 0.44580 0.45029 0.45276 0.46040 0.47165 0.47495 0.48033 0.49353 0.49637 0.51146 0.51597 0.52975 0.54278 0.55302 0.55717 0.57180 0.58264 0.59700 0.60548 0.62304 0.62607 0.64248 0.64775 0.66069 0.66682 0.67520 0.69280 0.72353 0.73175 0.75421 0.77614 0.81248 0.83276 0.85125 0.86619 0.89421 0.90025 0.91972 0.92522 0.92858 0.93384 0.95486 0.96539 0.98078 0.99517 1.02615 1.04047 1.05323 1.06278 1.06639 1.09471 1.11373 1.12637 1.13349 1.13689 1.14851 1.17334 1.17671 1.18222 1.20545 1.21603 1.23806 1.26635 1.30139 1.32730 1.33698 1.39908 1.42944 1.46183 1.50741 1.75695 7.90272 22.29450 22.35894 22.49415 22.53910 22.56160 22.56238 22.58041 22.58851 22.62090 22.64473 22.65765 22.67069 22.68532 22.69249 22.70978 22.72551 22.78166 22.78870 41.57386 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 Br O 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 0.009401 -0.146287 0.215947 -0.416476 0.326605 0.075637 -0.614287 0.200222 -0.725218 -0.752415 -0.413562 0.544590 -0.398662 -0.222645 -0.226344 -0.399419 -0.393094 -0.232337 -0.236122 -0.238493 0.265916 0.233725 0.218634 0.249977 0.250831 0.214460 0.240695 0.234614 0.248443 0.276857 0.232501 0.237195 0.238714 0.227261 0.223720 0.222961 0.226456 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 O C C C C C C C C C C C C C C C C C C 0.009401 -0.146287 0.215947 -0.416476 0.326605 0.075637 -0.114647 0.200222 -0.005776 -0.062646 -0.165119 0.544590 -0.121805 0.009856 0.010851 -0.160706 -0.165833 -0.008617 -0.013161 -0.012037 0.00000 -1.48601036e+00 4.17826654e-01 1.36952248e+00 2.57558756e+02 -2.15815041e+01 2.17091317e+02 -2.67288162e+01 -1.77795222e+01 1.42586772e+02 -8.5608 -0.0007 -0.0003 0.0005 4.0316 9.9591 22.9492 45.0767 63.0671 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3920 45.0480 63.0383 81.8828 111.9351 115.6054 139.4845 176.9838 190.4820 195.7717 218.7436 231.0410 253.4611 269.7580 304.8433 310.0038 324.4679 366.2433 375.8958 405.5198 410.8151 433.8744 507.9703 519.3037 532.6209 557.4359 572.5563 603.0957 617.7729 644.2473 690.8287 704.6415 723.3618 756.8487 772.9748 773.2738 794.0018 810.4037 852.0034 889.1640 896.9403 911.3356 922.8406 946.9701 955.7178 966.2010 975.8458 978.9330 991.0989 994.6125 1001.8576 1003.4128 1015.4270 1028.1683 1037.6381 1076.6277 1089.6753 1113.7634 1162.1094 1171.1951 1172.4613 1176.9909 1190.7941 1203.3157 1220.9076 1226.4928 1264.3904 1282.0351 1313.8406 1332.9593 1384.6843 1385.7069 1394.1590 1403.4569 1441.4049 1448.7663 1451.3670 1455.7481 1468.1896 1468.9547 1484.9343 1486.2502 1491.6849 1592.2828 1594.6641 1607.8586 1615.9610 1647.7158 2979.5805 2984.3543 2987.0732 3056.5573 3072.4639 3084.2393 3091.0005 3099.6874 3113.3523 3123.8534 3129.3002 3135.7647 3141.6080 3147.1490 3151.7832 3163.1872 3166.7818 5.3138 4.4437 5.4205 5.3530 6.5530 3.8188 5.8726 5.3402 5.4544 4.1150 3.8715 5.0767 1.4165 2.0203 1.5527 2.0115 3.3123 2.8555 2.1675 2.8255 3.6625 3.4745 4.0241 4.4105 4.8336 3.7189 4.4420 4.2328 6.2355 5.4122 3.9937 1.7258 4.2981 2.1264 1.9188 3.1851 2.3601 4.1638 1.2473 1.7277 1.8196 2.9621 1.8600 1.7972 2.3193 1.5186 1.3972 2.3738 3.9844 1.4871 1.3746 1.6193 2.2442 2.1946 2.4305 2.4439 1.6557 1.7899 3.2612 1.1888 1.0947 1.6272 1.1278 2.0459 2.4051 1.8218 3.1683 1.5657 1.3897 1.2602 1.2250 6.9654 5.9794 1.2295 2.1631 2.2542 1.2846 1.7910 1.0732 1.0937 1.9724 1.1349 1.0748 7.2691 6.0198 7.0301 6.1419 12.4794 1.0622 1.0360 1.0358 1.0977 1.0989 1.0996 1.1000 1.1002 1.0874 1.0858 1.0858 1.0913 1.0894 1.0961 1.0951 1.1016 1.1003 0.0016 0.0053 0.0127 0.0211 0.0484 0.0301 0.0673 0.0986 0.1166 0.0929 0.1091 0.1597 0.0536 0.0866 0.0850 0.1139 0.2055 0.2257 0.1804 0.2738 0.3642 0.3854 0.6118 0.7008 0.8079 0.6809 0.8580 0.9071 1.4021 1.3235 1.1230 0.5049 1.3251 0.7177 0.6755 1.1221 0.8766 1.6112 0.5335 0.8048 0.8625 1.4495 0.9333 0.9495 1.2481 0.8352 0.7839 1.3403 2.3060 0.8668 0.8129 0.9606 1.3634 1.3669 1.5418 1.6690 1.1583 1.3081 2.5949 0.9608 0.8866 1.3281 0.9422 1.7454 2.1123 1.6147 2.9843 1.5162 1.4134 1.3193 1.3839 7.8802 6.8476 1.4268 2.6479 2.7876 1.5943 2.2362 1.3630 1.3905 2.5625 1.4771 1.4091 10.8586 9.0193 10.7080 9.4496 19.9623 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