Gaussian 09 GINC-KIMIK2022 CBGUSER 000262384 EM64L-G09RevD.01 7-Mar-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 468.0744999999998 0 1 AuxInfo=1/0/N:22,25,23,24,20,21,18,19,13,14,11,12,15,10,8,7,16,17,9,1,2,5,6,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39BrBrSOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s4;s8;s8;s8;s7;s7;;s1s9s11;s2s9s12;s13s15;s14s15;s10;s10;s15;s20;s21;s23s24;s11;s12;s13;s14;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24626.inp" -scrdir="/scratch/" chk=000262384.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 000262384 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 79 79 32 16 16 16 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 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 3 4 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 18 19 20 20 21 21 22 22 22 23 23 24 24 25 16 17 4 5 6 7 9 13 14 10 11 12 16 17 20 21 16 26 17 27 18 28 19 29 18 19 22 30 31 23 32 24 33 34 35 36 25 37 25 38 39 1.8986 1.8988 1.7509 1.4331 1.4331 1.7046 1.3579 1.4021 1.4021 1.481 1.4029 1.4029 1.4104 1.4103 1.4026 1.4027 1.3948 1.0935 1.3948 1.0935 1.3932 1.0971 1.3932 1.0971 1.407 1.4071 1.4906 1.089 1.089 1.3975 1.089 1.3975 1.0893 1.0996 1.0995 1.1021 1.3988 1.0889 1.3988 1.0891 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 13 10 10 11 4 4 16 8 8 20 8 8 16 8 8 17 7 7 18 7 7 19 18 18 19 1 1 9 2 2 9 13 13 15 14 14 15 10 10 23 10 10 24 15 15 15 34 34 35 20 20 25 21 21 25 23 23 24 3 3 3 3 3 3 4 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 5 6 7 6 7 7 9 13 14 14 11 12 12 16 17 17 20 21 21 16 26 26 17 27 27 18 28 28 19 29 29 19 22 22 9 11 11 9 12 12 15 30 30 15 31 31 23 32 32 24 33 33 34 35 36 35 36 36 25 37 37 25 38 38 24 39 39 105.3915 105.3557 96.4981 121.0031 112.4677 112.4809 121.262 120.043 120.051 119.8991 119.8922 119.8904 120.2163 120.2585 120.2302 119.246 119.9808 119.8896 120.1296 119.9097 119.6142 120.4761 119.903 119.6187 120.4783 120.1387 120.0004 119.8605 120.139 119.9988 119.8618 119.5599 120.2194 120.2165 120.6498 119.011 120.3305 120.647 119.0059 120.3382 120.1301 119.848 120.0215 120.13 119.8483 120.0213 119.7625 119.9752 120.2623 119.7612 119.966 120.2728 112.62 112.624 110.6933 106.7941 106.8754 106.8755 120.1781 119.833 119.9889 120.1797 119.8223 119.9979 119.9889 120.0098 120.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 4 5 5 6 6 3 3 3 3 14 14 3 3 13 13 11 11 12 12 10 10 12 12 10 10 11 11 4 4 17 17 4 4 16 16 8 8 21 21 8 8 20 20 8 8 26 26 8 8 27 27 7 7 28 28 7 7 29 29 19 19 22 22 18 18 22 22 18 18 18 19 19 19 10 10 32 32 10 10 33 33 20 20 37 37 21 21 38 38 3 3 3 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 4 4 4 7 7 7 7 7 7 9 9 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 9 9 13 14 13 14 13 14 16 17 18 28 18 28 19 29 19 29 20 21 20 21 16 26 16 26 17 27 17 27 1 11 1 11 2 12 2 12 23 32 23 32 24 33 24 33 1 9 1 9 2 9 2 9 15 30 15 30 15 31 15 31 13 30 13 30 14 31 14 31 34 35 36 34 35 36 25 37 25 37 25 38 25 38 24 39 24 39 23 39 23 39 65.0462 -63.976 -179.4674 89.2264 -89.8173 -161.1296 19.8268 -20.3814 160.575 -92.961 92.9996 -179.6151 0.618 -0.57 179.6631 179.6161 -0.616 0.5711 -179.6611 -89.8578 90.1425 89.7652 -90.2345 -179.4596 0.6351 0.9185 -178.9867 179.4644 -0.6283 -0.9138 178.9935 2.2629 -176.6542 176.3606 -2.5564 -2.2436 176.6608 -176.343 2.5613 -179.9994 0.0016 0.0003 -179.9987 179.9991 -0.0003 -0.0006 -180.0 -178.1023 0.8323 1.8021 -179.2633 178.0804 -0.8419 -1.8261 179.2517 0.4308 -179.8054 -179.802 -0.0383 -0.4329 179.8037 179.7989 0.0355 -0.2898 179.9468 -179.5476 0.689 0.2909 -179.9461 179.5487 -0.6883 -150.7409 -29.8935 89.6842 30.0062 150.8536 -89.5687 0.0002 -179.9996 179.9991 -0.0006 0.0005 -179.9995 179.9999 -0.0002 -0.0003 179.9999 179.9995 -0.0004 -0.0001 179.9997 180.0 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 16290 NPrTT= 81539 LenC2= 12881 LenP2D= 39688. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 288 RedAO= T EigKep= 4.83D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00546 0.00657 0.00770 0.00979 0.01557 0.01715 0.01738 0.01846 0.01913 0.02017 0.02044 0.02067 0.02069 0.02072 0.02076 0.02086 0.02091 0.02100 0.02104 0.02104 0.02107 0.02110 0.02113 0.02115 0.02115 0.02129 0.02130 0.02142 0.02165 0.02324 0.02629 0.03070 0.05239 0.07156 0.07329 0.08264 0.10866 0.13510 0.14612 0.15917 0.15974 0.15993 0.15995 0.15999 0.16000 0.16000 0.16001 0.16005 0.16017 0.16034 0.16062 0.16314 0.16695 0.16764 0.18449 0.18825 0.21310 0.21999 0.22018 0.22029 0.22998 0.23439 0.23512 0.24002 0.24426 0.24483 0.25001 0.25031 0.25153 0.26213 0.27413 0.27596 0.29377 0.32026 0.33460 0.33536 0.33732 0.33801 0.34012 0.34126 0.34452 0.34471 0.34851 0.34923 0.34929 0.34934 0.34953 0.34967 0.35005 0.35851 0.41088 0.41658 0.41730 0.41815 0.42520 0.42981 0.44367 0.44847 0.44990 0.45394 0.45548 0.45692 0.45775 0.45874 0.46167 0.46554 0.47451 0.51736 0.52295 0.58843 1.02205 RFO step: Lambda=-8.84688915D-08. 1 2 3 0.00194898 0.00000101 0.00000000 0.00000048 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.66668 3.68177 4.09546 3.07566 3.08459 3.55268 2.53833 2.65262 2.65442 2.80759 2.69237 2.69399 2.72841 2.72496 2.69143 2.69143 2.64388 2.06544 2.64251 2.06569 2.66703 2.06771 2.66770 2.06790 2.68523 2.68446 2.86672 2.07120 2.07086 2.66394 2.07059 2.66390 2.07030 2.08559 2.08553 2.09260 2.67335 2.06999 2.67339 2.06991 2.06993 1.91412 1.82283 1.79514 2.12480 1.87289 1.90683 1.98347 2.06862 2.05547 2.15903 2.10882 2.10714 2.06722 2.13636 2.13358 2.01173 2.10974 2.10993 2.06351 2.10503 2.09377 2.08386 2.10272 2.09353 2.08605 2.05098 2.10838 2.12377 2.05091 2.10740 2.12476 2.07211 2.10559 2.10526 2.05961 2.08564 2.13791 2.06658 2.07532 2.14111 2.11684 2.07881 2.08753 2.11645 2.07916 2.08757 2.10978 2.09113 2.08160 2.10944 2.09116 2.08191 1.94791 1.94803 1.93208 1.88808 1.87199 1.87233 2.09894 2.08892 2.09527 2.09929 2.08857 2.09528 2.08540 2.09886 2.09893 2.08080 -0.22283 -2.21390 1.57559 -1.57769 -2.68926 0.44065 -0.35346 2.77644 -1.47572 1.72778 3.11786 -0.01246 -0.01130 3.14156 -3.12279 0.00267 0.00646 3.13191 -2.61893 0.52190 0.52557 -2.61678 3.14142 0.03489 -0.00302 -3.10955 3.13287 0.03661 -0.00587 -3.10214 0.08268 -3.05209 -3.11680 0.03161 -0.07854 3.04298 3.12084 -0.04083 3.13890 0.03696 -0.00195 -3.10390 3.14140 0.03993 -0.00093 -3.10240 3.13755 -0.01097 -0.03892 3.09576 -3.13249 0.02927 -0.03603 3.12573 0.00974 -3.13378 3.13995 -0.00357 0.00011 3.14152 -3.12518 0.01623 -0.00377 3.13976 -3.12313 0.02041 -0.00132 3.14046 3.11804 -0.02337 -2.63587 -0.52071 1.56356 0.52839 2.64355 -1.55537 0.00288 -3.12879 3.10504 -0.02663 0.00289 -3.12882 3.10457 -0.02714 -0.00090 3.14056 3.13074 -0.01099 -0.00196 3.13976 3.12971 -0.01175 0.00001 0.00000 0.00006 0.00005 -0.00001 -0.00008 0.00002 0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00003 -0.00001 -0.00008 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00079 0.00000 -0.00015 0.00009 -0.00009 0.00004 -0.00004 -0.00001 0.00001 -0.00002 0.00010 0.00002 -0.00002 0.00000 -0.00005 -0.00001 -0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00038 -0.00039 -0.00035 0.00024 0.00021 -0.00020 -0.00035 -0.00012 0.00011 0.00001 -0.00001 -0.00001 0.00002 0.00022 -0.00014 -0.00007 0.00005 -0.00007 0.00003 -0.00003 0.00007 -0.00005 0.00000 0.00005 -0.00005 -0.00003 -0.00009 0.00012 0.00003 0.00005 -0.00008 0.00003 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-0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00047 -0.00050 -0.00060 0.00025 0.00032 -0.00012 -0.00058 -0.00013 0.00013 0.00001 -0.00001 0.00004 -0.00003 0.00024 -0.00020 -0.00005 0.00007 -0.00005 -0.00001 0.00002 0.00005 -0.00008 0.00000 0.00006 -0.00007 -0.00003 -0.00011 0.00013 0.00003 0.00008 -0.00010 0.00003 -0.00006 0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00003 0.00001 0.00003 -0.00004 -0.00005 0.00001 0.00004 0.00000 0.00007 -0.00007 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00005 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00032 0.00005 0.00059 0.00111 0.00134 0.00150 0.00173 0.00199 0.00222 0.00072 0.00087 0.00009 0.00012 -0.00016 -0.00013 -0.00014 -0.00015 0.00011 0.00010 -0.00013 -0.00017 -0.00010 -0.00014 -0.00008 -0.00001 -0.00011 -0.00004 -0.00040 -0.00027 -0.00038 -0.00024 -0.00010 -0.00044 -0.00025 -0.00059 -0.00021 -0.00005 -0.00007 0.00009 0.00003 0.00002 0.00007 0.00006 0.00001 -0.00001 -0.00003 -0.00004 0.00027 0.00061 0.00020 0.00054 0.00055 0.00039 0.00042 0.00026 0.00010 0.00007 0.00007 0.00004 0.00000 -0.00005 0.00001 -0.00004 0.00000 0.00003 0.00004 0.00007 -0.00005 0.00000 -0.00009 -0.00004 -0.00078 -0.00075 -0.00079 -0.00074 -0.00071 -0.00075 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00001 0.00003 0.00003 0.00000 0.00002 -0.00002 3.66671 3.68177 4.09652 3.07573 3.08446 3.55262 2.53824 2.65267 2.65436 2.80751 2.69238 2.69399 2.72842 2.72499 2.69142 2.69144 2.64384 2.06543 2.64249 2.06568 2.66698 2.06772 2.66772 2.06791 2.68524 2.68443 2.86673 2.07119 2.07085 2.66393 2.07057 2.66387 2.07029 2.08557 2.08552 2.09259 2.67332 2.06998 2.67338 2.06990 2.06992 1.91459 1.82234 1.79454 2.12505 1.87321 1.90671 1.98288 2.06849 2.05559 2.15904 2.10881 2.10718 2.06719 2.13661 2.13338 2.01168 2.10981 2.10988 2.06349 2.10505 2.09382 2.08379 2.10273 2.09360 2.08598 2.05096 2.10827 2.12390 2.05093 2.10748 2.12465 2.07215 2.10553 2.10529 2.05961 2.08561 2.13794 2.06655 2.07533 2.14114 2.11684 2.07885 2.08749 2.11640 2.07918 2.08761 2.10978 2.09120 2.08154 2.10945 2.09118 2.08188 1.94793 1.94802 1.93202 1.88810 1.87201 1.87233 2.09895 2.08893 2.09527 2.09929 2.08858 2.09527 2.08541 2.09885 2.09893 2.08113 -0.22278 -2.21331 1.57670 -1.57635 -2.68776 0.44237 -0.35147 2.77867 -1.47500 1.72865 3.11795 -0.01234 -0.01146 3.14144 -3.12293 0.00252 0.00656 3.13201 -2.61906 0.52174 0.52547 -2.61692 3.14133 0.03488 -0.00313 -3.10959 3.13247 0.03634 -0.00625 -3.10238 0.08259 -3.05253 -3.11705 0.03102 -0.07875 3.04293 3.12077 -0.04074 3.13893 0.03698 -0.00189 -3.10384 3.14141 0.03992 -0.00096 -3.10244 3.13781 -0.01035 -0.03872 3.09630 -3.13194 0.02966 -0.03561 3.12599 0.00984 -3.13371 3.14002 -0.00353 0.00011 3.14147 -3.12517 0.01619 -0.00378 3.13979 -3.12309 0.02048 -0.00137 3.14045 3.11794 -0.02341 -2.63665 -0.52146 1.56277 0.52765 2.64283 -1.55612 0.00283 -3.12883 3.10500 -0.02666 0.00287 -3.12883 3.10456 -0.02713 -0.00090 3.14060 3.13073 -0.01096 -0.00193 3.13976 3.12973 -0.01176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000014 0.006096 0.001949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.624862e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 3 4 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 18 19 20 20 21 21 22 22 22 23 23 24 24 25 16 17 4 5 6 7 9 13 14 10 11 12 16 17 20 21 16 26 17 27 18 28 19 29 18 19 22 30 31 23 32 24 33 34 35 36 25 37 25 38 39 1.9403 1.9483 2.1672 1.6276 1.6323 1.88 1.3432 1.4037 1.4047 1.4857 1.4247 1.4256 1.4438 1.442 1.4242 1.4242 1.3991 1.093 1.3984 1.0931 1.4113 1.0942 1.4117 1.0943 1.421 1.4206 1.517 1.096 1.0959 1.4097 1.0957 1.4097 1.0956 1.1036 1.1036 1.1074 1.4147 1.0954 1.4147 1.0953 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 3 13 10 10 11 4 4 16 8 8 20 8 8 16 8 8 17 7 7 18 7 7 19 18 18 19 1 1 9 2 2 9 13 13 15 14 14 15 10 10 23 10 10 24 15 15 15 34 34 35 20 20 25 21 21 25 23 23 24 3 3 3 3 3 3 4 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 5 6 7 6 7 7 9 13 14 14 11 12 12 16 17 17 20 21 21 16 26 26 17 27 27 18 28 28 19 29 29 19 22 22 9 11 11 9 12 12 15 30 30 15 31 31 23 32 32 24 33 33 34 35 36 35 36 36 25 37 37 25 38 38 24 39 39 109.6708 104.4407 102.8538 121.7418 107.3085 109.2532 113.6443 118.5235 117.7697 123.7032 120.8265 120.7302 118.4431 122.4046 122.245 115.2638 120.8793 120.8903 118.2303 120.6092 119.9642 119.3964 120.477 119.9506 119.5219 117.5127 120.8011 121.6829 117.5083 120.7453 121.7397 118.7234 120.6414 120.6228 118.007 119.4985 122.4934 118.4063 118.9073 122.6766 121.2859 119.1073 119.6068 121.2637 119.1273 119.609 120.8813 119.8131 119.2672 120.8618 119.8144 119.2844 111.6068 111.6137 110.6999 108.1793 107.2571 107.2767 120.2607 119.6866 120.0503 120.2807 119.6664 120.0504 119.4848 120.2556 120.2596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 6 7 4 4 5 5 6 6 3 3 3 3 14 14 3 3 13 13 11 11 12 12 10 10 12 12 10 10 11 11 4 4 17 17 4 4 16 16 8 8 21 21 8 8 20 20 8 8 26 26 8 8 27 27 7 7 28 28 7 7 29 29 19 19 22 22 18 18 22 22 18 18 18 19 19 19 10 10 32 32 10 10 33 33 20 20 37 37 21 21 38 3 3 3 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 4 4 4 7 7 7 7 7 7 9 9 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 9 9 13 14 13 14 13 14 16 17 18 28 18 28 19 29 19 29 20 21 20 21 16 26 16 26 17 27 17 27 1 11 1 11 2 12 2 12 23 32 23 32 24 33 24 33 1 9 1 9 2 9 2 9 15 30 15 30 15 31 15 31 13 30 13 30 14 31 14 31 34 35 36 34 35 36 25 37 25 37 25 38 25 38 24 39 24 39 23 39 23 119.2213 -12.767 -126.8472 90.2747 -90.395 -154.083 25.2472 -20.2518 159.0785 -84.5523 98.9946 178.6401 -0.7139 -0.6475 179.9984 -178.9228 0.1528 0.3699 179.4455 -150.0537 29.9029 30.1132 -149.9302 179.9899 1.9991 -0.1733 -178.164 179.5005 2.0974 -0.3366 -177.7397 4.7374 -174.8718 -178.5795 1.8113 -4.5001 174.3497 178.811 -2.3393 179.846 2.1176 -0.1118 -177.8401 179.9891 2.2879 -0.0532 -177.7543 179.7681 -0.6283 -2.2298 177.3738 -179.4786 1.6772 -2.0644 179.0914 0.5579 -179.5526 179.9059 -0.2046 0.0063 179.9957 -179.0595 0.9299 -0.2161 179.895 -178.9419 1.1691 -0.0757 179.9349 178.6504 -1.339 -151.0241 -29.8345 89.5854 30.2744 151.464 -89.1162 0.1651 -179.2666 177.9056 -1.526 0.1655 -179.2683 177.8787 -1.5551 -0.0517 179.9409 179.3779 -0.6296 -0.1123 179.8952 179.3194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 468.0744999999998 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6.992210 7.816032 8.995776 7.970961 9.870743 8.111808 10.384620 3.826777 6.641745 2.464841 4.402143 4.954883 10.378677 11.557476 12.709491 5.790114 6.216484 11.613678 12.663816 2.821408 1.409675 14.050033 2.443922 0.000000 7.976988 7.970202 9.762875 8.579592 10.766472 8.913383 10.993858 4.339322 7.239487 2.853612 5.214708 5.214105 10.875623 12.171589 13.139922 6.581989 6.580263 12.021678 13.189429 2.449185 2.449430 14.407237 1.414676 1.414695 0.000000 2.983745 5.854790 5.708829 4.595310 6.250860 5.321254 7.337916 2.186326 3.472349 2.751974 1.092983 3.443999 7.781412 8.286268 9.943735 2.157134 3.906523 9.122545 9.550146 4.078455 2.736744 11.401558 5.041803 4.035423 5.031540 0.000000 5.849401 2.976344 5.878398 4.594255 7.266792 5.316005 6.561018 2.187065 3.472866 2.750691 3.443804 1.093115 6.262601 7.712667 8.324389 3.909206 2.157941 7.246200 8.513099 2.736089 4.076297 9.503085 4.034426 5.039348 5.029849 4.355873 0.000000 6.370493 3.390471 2.949001 3.912667 4.400972 2.689021 2.177290 6.235883 4.302202 7.474946 6.305871 5.246867 1.094186 3.460030 3.467387 5.459557 4.191360 2.193454 3.930859 8.092431 8.319702 4.744908 9.368740 9.564264 10.045364 7.263988 5.534541 0.000000 5.821613 5.760366 2.930589 3.902664 2.650483 4.430914 2.177639 8.064199 5.192219 9.542711 7.452854 7.428587 3.459567 1.094285 3.467514 6.090696 6.059821 3.930366 2.194451 10.385948 10.300926 4.745125 11.777766 11.702578 12.387536 8.188190 8.142245 4.350544 0.000000 8.629810 4.780020 5.000109 5.852477 6.164059 5.122970 3.402136 8.452787 6.461437 9.654544 8.644412 7.280201 2.167503 3.932377 2.181578 7.762366 6.210463 1.096032 3.439620 10.059055 10.624924 2.758291 11.313930 11.818281 12.141465 9.651070 7.356587 2.519319 5.026358 0.000000 8.230659 6.662054 4.990610 5.838883 5.070077 6.219251 3.403224 9.871545 7.078213 11.323717 9.507682 8.971983 3.932700 2.167893 2.181091 8.213196 7.588714 3.439536 1.095854 11.972325 12.232755 2.757501 13.367695 13.600844 14.132827 10.359627 9.465669 5.026689 2.520942 4.347765 0.000000 6.841880 5.005902 7.811392 6.286819 9.040939 7.284763 8.656487 2.751013 5.068401 2.186500 4.077528 2.734255 8.456976 9.738647 10.460720 5.029576 4.025054 9.434160 10.581500 1.095710 3.441870 11.619090 2.167510 3.916649 3.436202 4.590921 2.225216 7.753861 10.058869 9.542427 11.483101 0.000000 5.008315 6.836978 7.154151 6.332246 7.874924 6.309282 8.708945 2.751249 5.076797 2.186385 2.735417 4.077125 8.877282 9.840741 11.224941 4.024330 5.025575 10.203798 11.040966 3.441715 1.095556 12.644066 3.916901 2.167552 3.436348 2.224963 4.588240 8.138229 9.896276 10.546029 11.951073 4.355372 0.000000 10.143480 7.111265 6.687893 7.358697 7.191754 7.589155 4.837313 10.954014 8.421598 12.314552 10.889905 9.824178 4.615834 4.109968 2.179990 9.736373 8.532604 3.428157 2.717968 12.736561 13.359150 1.103647 14.086219 14.650586 14.995090 11.857008 10.058754 5.575825 4.832337 3.753614 2.515094 12.109760 13.233055 0.000000 10.279984 6.461759 6.690945 7.364923 7.534520 7.244195 4.837107 10.456735 8.217078 11.717465 10.591628 9.233226 4.108408 4.617185 2.180049 9.584652 8.063668 2.716906 3.429006 12.039492 12.782713 1.103613 13.328392 14.002025 14.261829 11.610081 9.307972 4.828152 5.579195 2.513262 3.754706 11.398928 12.733769 1.787738 0.000000 10.386637 7.468409 6.646985 7.749868 7.177688 7.263202 4.806547 11.148283 8.723045 12.470733 11.091667 10.053334 4.346755 4.342534 2.171428 9.981542 8.815937 3.078978 3.075045 12.965567 13.413049 1.107354 14.279928 14.686118 15.097083 12.038995 10.271336 5.192201 5.184888 3.189193 3.183550 12.430960 13.223416 1.780276 1.780473 0.000000 8.761752 7.406813 10.081855 8.669541 11.265260 9.372045 11.017921 4.701640 7.393054 3.453327 5.900264 5.061759 10.757666 12.154106 12.833946 7.102465 6.426798 11.735617 13.009424 2.171785 3.917178 13.968468 1.095393 3.438550 2.180178 6.051956 4.519039 9.963518 12.473200 11.754494 13.934895 2.488002 5.012293 14.504970 13.690863 14.747950 0.000000 7.412484 8.754282 9.588995 8.701720 10.357412 8.649824 11.067810 4.701494 7.398473 3.452960 5.062381 5.899518 11.103696 12.241716 13.474049 6.426622 7.098964 12.375614 13.392449 3.916703 2.171512 14.842436 3.438503 1.095349 2.180160 4.519469 6.049113 10.280911 12.345311 12.598220 14.327813 5.011996 2.487841 15.462841 14.832167 15.434453 4.347012 0.000000 9.005890 8.998483 10.841521 9.674850 11.837674 9.955765 12.069378 5.434680 8.334842 3.948970 6.284667 6.284141 11.921086 13.257748 14.190317 7.661033 7.659419 13.051830 14.266251 3.442107 3.442304 15.440636 2.182350 2.182410 1.095359 6.037509 6.035962 11.069066 13.480528 13.135872 15.215553 4.339408 4.339535 16.039971 15.267675 16.125853 2.515132 2.515201 0.000000 0.2329721 0.0802489 0.0635763 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= 270 271 271 271 271 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 16290 NPrTT= 81539 LenC2= 12817 LenP2D= 39095. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 288 RedAO= T EigKep= 4.31D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1380.65638843402 -1380.66760981857 -0.011221384544 -1381.10365422024 -0.436044401677 -1381.06852250192 0.035131718324 -1381.28834598045 -0.219823478531 -1381.32429552771 -0.035949547265 -1381.32790322675 -0.003607699032 -1381.32870850991 -0.000805283167 -1381.32873589825 -0.000027388334 -1381.32874220207 -0.000006303827 -1381.32874259553 -0.000000393454 -1381.32874263883 -0.000000043296 -1381.32874265721 -0.000000018383 -1381.32874265876 -0.000000001552 -1381.32874265882 -0.000000000057 -1381.32874265886 -0.000000000047 -1381.32874266 16 1.360116324705e+03 -7.460945390070e+03 2.602102615745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306092. IVT= 270916 IEndB= 270916 NGot= 939524096 MDV= 73286645 LenX= 73286645 LenY= 73203260 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.15414425e+00 1.51013467e-02 -1.15123957e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 8 8 8 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 0.008117742 -0.016524948 -0.001874171 0.008222252 0.016427632 -0.001977520 0.039003782 0.000410366 -0.109109220 0.004326925 -0.000210266 -0.050500692 -0.033710069 -0.173737632 0.095590894 -0.035546034 0.173065788 0.096246635 0.060373676 0.000294694 -0.029065598 -0.003272890 0.000022738 0.000250423 -0.010907979 0.000076859 -0.000006052 0.007069268 -0.000028126 -0.000031303 -0.005521505 -0.008510246 -0.000157457 -0.005444365 0.008560119 -0.000221679 -0.011262064 0.014972973 0.005482909 -0.011100119 -0.015091751 0.005551664 0.004167396 0.000000570 -0.003803277 -0.005795951 0.005843397 0.000898452 -0.005811590 -0.005792989 0.000961728 0.001242524 0.000176538 -0.000256436 0.001274457 -0.000142201 -0.000261927 0.002003489 -0.000016188 -0.005956869 0.002072255 0.000004692 0.006331922 0.012597556 0.000077377 -0.007145647 -0.005727897 -0.000001919 -0.009193834 -0.005930493 0.000042241 0.009120656 -0.010605243 0.000035912 -0.000077230 0.000389732 -0.000104389 -0.000159687 0.000384023 0.000098557 -0.000162648 -0.000820126 -0.001260451 0.000588494 -0.000848505 0.001271712 0.000581347 0.001641129 0.003318902 -0.001252617 0.001690182 -0.003302045 -0.001235696 0.002789884 -0.000018938 -0.003516171 0.002575900 -0.000000846 0.003285155 -0.000411532 -0.003379315 -0.000494343 -0.000462506 0.003370420 -0.000503662 0.003088107 0.000018183 0.002259949 -0.002422498 -0.000002650 -0.004050774 -0.002430052 0.000019021 0.003916865 -0.004998859 0.000016212 -0.000052582 0.173737632 0.029849984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1381.42810687669 -1381.42811938682 -0.000012510129 -1381.42810407782 0.000015309006 -1381.42811945232 -0.000015374505 -1381.42812020324 -0.000000750914 -1381.42812019886 0.000000004375 -1381.42812021884 -0.000000019982 -1381.42812022095 -0.000000002108 -1381.42812022109 -0.000000000137 -1381.42812022106 0.000000000032 -1381.42812022 10 1.357799364830e+03 -7.317710534899e+03 2.532529762616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306092. IVT= 270916 IEndB= 270916 NGot= 939524096 MDV= 73286645 LenX= 73286645 LenY= 73203260 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.16133 -0.57836 0.31697 0.02351 -0.86502 0.25648 -0.26453 0.21973 -0.19470 -0.41790 0.14571 0.11522 -0.05623 -0.05189 0.01542 0.03017 0.11617 -0.01264 -0.01829 0.11974 2.96206 -0.05991 0.01892 0.18091 0.14416 3.11976 -0.02775 -0.06186 -0.01167 0.10376 0.15295 0.03514 -0.05129 -2.28417 0.29149 -0.08677 0.00296 0.00759 0.00265 0.02672 -0.04416 -0.00043 -0.05202 0.00208 -0.07839 -0.01407 0.09379 -0.00472 -0.00212 -0.00602 0.00180 -0.05339 0.01321 -0.00119 -0.00021 -0.00250 0.09278 -0.00482 -0.03692 -0.00048 -0.00260 0.00014 0.00122 -0.00383 -0.00024 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21605 0.79045 1.36729 1.05417 1.22849 0.49415 0.28092 0.42366 0.02970 0.01550 0.02103 1.21443 0.78669 1.17660 1.24744 1.23073 0.36072 0.43463 0.44113 0.01614 0.02521 0.02083 0.74113 1.22722 0.97944 1.00378 1.16519 0.59971 1.79700 1.79516 1.79720 0.20982 0.20859 0.20990 0.69138 0.68592 0.69060 0.50099 0.26699 0.48091 1.13267 0.85896 0.97764 0.91520 1.01845 1.23697 1.06458 0.25446 0.43138 0.41448 1.13289 0.85886 0.98643 1.01546 1.17486 0.95515 1.11558 0.46109 0.34601 0.43614 1.13289 0.85887 0.98547 1.01377 1.11606 1.00352 1.12595 0.43776 0.38081 0.44440 1.17446 0.81390 0.75338 0.60282 0.80349 0.92046 0.84488 0.00923 -0.01303 0.18784 1.17439 0.81382 0.75939 0.45679 0.90859 0.86546 0.81307 -0.10648 -0.15773 0.07676 1.17439 0.81395 0.76905 0.30114 0.82285 0.87197 0.85247 0.01381 -0.10087 0.01759 1.17436 0.81386 0.75421 0.45439 0.88816 0.81196 0.90127 -0.09196 0.15867 -0.18638 1.17434 0.81393 0.75050 0.54980 0.91737 0.87858 0.83314 0.11853 0.10292 0.19747 1.17434 0.81393 0.75069 0.54740 0.89448 0.90102 0.83417 0.03057 0.18808 0.20033 1.17439 0.81403 0.75793 0.53283 0.92382 0.90869 0.77974 0.14232 0.01704 0.16833 1.17439 0.81405 0.75701 0.53860 0.87428 0.95817 0.77928 -0.02236 0.18086 0.15953 1.17447 0.81404 0.76359 0.38672 0.88174 0.91083 0.76512 -0.08265 -0.19871 0.13685 1.17454 0.81383 0.74283 0.75788 0.93387 0.78077 0.80434 0.11787 0.07344 0.16941 1.17455 0.81381 0.74379 0.75213 0.87119 0.83900 0.80609 0.08405 0.10305 0.16726 1.17440 0.81406 0.75382 0.55244 0.88302 0.93585 0.79098 0.04660 0.19697 0.21288 1.17440 0.81406 0.75369 0.55401 0.90024 0.91646 0.79253 0.17664 0.06346 0.21592 1.17438 0.81401 0.75231 0.56122 0.91467 0.78981 0.90629 0.09240 0.20504 0.15990 1.17439 0.81401 0.75246 0.56203 0.90567 0.79838 0.90651 0.07581 0.22333 0.15695 1.17418 0.81433 0.72351 0.73381 0.89047 0.92847 0.91657 0.17217 0.23252 0.21284 1.17441 0.81412 0.75513 0.53130 0.90202 0.79518 0.90746 0.02192 0.22254 0.11316 1.17442 0.81412 0.75530 0.53156 0.90702 0.78953 0.90794 0.06649 0.17524 0.11463 1.17443 0.81415 0.75756 0.53471 0.92419 0.78881 0.88450 0.15293 0.19497 0.00532 0.51190 0.22782 0.51188 0.22887 0.50708 0.20095 0.50683 0.20779 0.51399 0.24169 0.51397 0.24032 0.51644 0.24480 0.51610 0.24217 0.50910 0.25906 0.50924 0.25958 0.50516 0.25008 0.51537 0.25248 0.51527 0.25169 0.51513 0.24904 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br Br S O O O 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 0.078575 0.045444 0.949064 -0.304793 -0.482480 -0.499488 -0.097416 0.395932 0.463645 0.321454 -0.336592 -0.335002 -0.219112 -0.213807 0.447996 -0.368796 -0.354926 -0.361008 -0.361406 -0.370038 -0.369535 -0.798869 -0.237226 -0.236255 -0.231570 0.260281 0.259249 0.291971 0.285374 0.244322 0.245713 0.238764 0.241736 0.231842 0.231182 0.244756 0.232145 0.233046 0.235827 0.00000 -1.14896245e-01 1.53470136e+00 -1.29919441e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2920 3.9008 -3.3022 5.1192 -106.6372 -173.8313 -177.6179 4.8257 -12.7901 -2.5154 46.0583 -21.1358 -24.9225 4.8257 -12.7901 -2.5154 10.8705 243.4774 -53.8932 -10.8929 136.4808 -58.3314 -72.1936 91.5852 -27.7199 29.1622 -12897.6930 -2587.3899 -1689.2062 -65.1068 -457.5970 297.6199 610.3811 3.7512 619.1322 -3024.0167 -2889.6014 -716.0585 84.9096 -28.5671 96.8139 0 -1381.4281202 7.854E-9 2.367E-5 34.2432032,-15.7139602,-18.529243,3.5877966,-9.5090968,-1.8701697 C01 [X(C19H14Br2O3S1)] -0.1148962 1.5347014 -1.2991944 @ -0.000011350 -0.000012217 0.000001445 0.000000840 0.000010825 0.000002719 0.000102280 0.000084387 0.000043602 -0.000000170 0.000000918 -0.000111245 0.000008313 -0.000051274 0.000018755 -0.000011430 0.000001264 -0.000038727 -0.000072254 -0.000049066 0.000034705 -0.000040963 0.000015619 0.000002440 -0.000045282 -0.000001635 0.000076416 0.000044768 -0.000006788 -0.000005341 0.000007343 0.000005706 0.000004719 -0.000008054 -0.000003897 0.000002391 0.000024039 0.000031196 -0.000011463 -0.000015588 0.000016080 -0.000020180 -0.000005524 -0.000015487 0.000003587 0.000010163 0.000010617 -0.000032395 0.000020610 -0.000024061 -0.000003356 -0.000012912 0.000001805 0.000014302 0.000011939 -0.000000670 -0.000014878 -0.000008635 -0.000000057 0.000007882 -0.000012709 -0.000000641 0.000005412 0.000005025 0.000007525 -0.000010455 0.000004071 -0.000000923 0.000005048 0.000012304 -0.000010901 0.000009143 0.000002821 0.000001379 0.000000787 0.000007359 -0.000004475 0.000005566 0.000007292 -0.000003936 -0.000003529 -0.000008113 -0.000005499 0.000004132 0.000006007 -0.000002172 -0.000008355 0.000001704 -0.000001609 -0.000000282 -0.000004766 0.000003692 -0.000002244 -0.000010460 0.000002241 0.000003101 -0.000002021 -0.000002241 0.000002294 -0.000001236 0.000006657 0.000001644 -0.000001768 -0.000000859 -0.000001860 -0.000006388 0.000003909 -0.000001124 -0.000000932 0.000001059 0.000008298 0.000001900 -0.000003294 0.000001255 0.000001778 -0.000003179 0.000005792 468.0744999999998 AuxInfo=1/0/N:25,23,24,20,21,11,12,10,8,16,17,9,1,2,4;22,18,19,13,14,15,7,5,6,3/E:(2,3)(4,5)(6,7)(10,11)(13,14);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:39BrBrS3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s4;s8;s8;s8;s7;s7;;s1s9s11;s2s9s12;s13s15;s14s15;s10;s10;s15;s20;s21;s23s24;s11;s12;s13;s14;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000262384 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H14Br2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 468.0744999999998 0 1 AuxInfo=1/0/N:25,23,24,20,21,11,12,10,8,16,17,9,1,2,4;22,18,19,13,14,15,7,5,6,3/E:(2,3)(4,5)(6,7)(10,11)(13,14);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:39BrBrS3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s4;s8;s8;s8;s7;s7;;s1s9s11;s2s9s12;s13s15;s14s15;s10;s10;s15;s20;s21;s23s24;s11;s12;s13;s14;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25963.inp" -scrdir="/scratch/" chk=000262384-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 000262384 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 79 79 32 16 16 16 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 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000424 0.000059 0.079570 0.027209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.415599e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2045.9532973869 288 658 288 91 91 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 468.0744999999998 AuxInfo=1/0/N:25,23,24,20,21,11,12,10,8,16,17,9,1,2,4;22,18,19,13,14,15,7,5,6,3/E:(2,3)(4,5)(6,7)(10,11)(13,14);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:39BrBrS3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s4;s8;s8;s8;s7;s7;;s1s9s11;s2s9s12;s13s15;s14s15;s10;s10;s15;s20;s21;s23s24;s11;s12;s13;s14;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.823931 0.000000 3.856063 4.226740 0.000000 3.130940 3.141022 2.167224 0.000000 3.759836 5.734230 1.627569 3.117777 0.000000 4.192247 4.243241 1.632293 3.020863 2.847573 0.000000 5.606876 4.171050 1.879997 3.169234 2.829145 2.867497 0.000000 4.240676 4.241757 5.555208 4.241105 6.601562 5.012721 6.796688 0.000000 2.912123 2.923739 2.972563 1.343225 4.036250 3.147949 4.163995 2.900192 0.000000 5.419896 5.416632 6.977470 5.726407 8.006586 6.283357 8.216844 1.485711 4.385891 0.000000 2.897533 4.762057 4.959913 3.720621 5.717686 4.592658 6.465497 1.424739 2.492455 2.531132 0.000000 4.756858 2.895728 5.083139 3.718418 6.367303 4.613016 5.988878 1.425600 2.492395 2.530668 2.448875 0.000000 6.512574 3.790013 2.832859 3.899496 4.073241 3.141443 1.403707 6.889555 4.604501 8.213708 6.830611 5.902845 0.000000 6.212811 5.164983 2.822799 3.891674 3.094852 4.115684 1.404657 7.894367 5.098254 9.352198 7.457914 7.110151 2.476215 0.000000 8.324140 5.494085 4.677693 5.593299 5.380015 5.439108 2.797878 9.084843 6.583748 10.447251 8.989934 8.020441 2.468578 2.468263 0.000000 1.940323 4.245762 3.726235 2.442833 4.409957 3.693768 5.270514 2.453005 1.443812 3.814606 1.399082 2.816550 5.819436 6.164380 7.860728 0.000000 4.233788 1.948308 3.882887 2.439350 5.217670 3.710101 4.672392 2.451510 1.441989 3.812714 2.813829 1.398354 4.696336 5.738614 6.733397 2.437422 0.000000 7.834172 4.561096 4.141481 5.081166 5.193737 4.533646 2.406774 8.111856 5.852516 9.407816 8.142446 7.015196 1.411331 2.836348 1.420961 7.137832 5.821569 0.000000 7.589274 5.737975 4.135206 5.073181 4.479219 5.248415 2.407832 8.968534 6.241597 10.402527 8.667325 8.042845 2.836850 1.411685 1.420555 7.416759 6.678083 2.444843 0.000000 6.652277 5.647315 7.954589 6.560100 9.101026 7.299365 8.987781 2.531366 5.258729 1.424244 3.777055 3.013016 8.845587 10.115556 10.980380 4.944146 4.391002 9.919539 11.050738 0.000000 5.651241 6.647297 7.607182 6.583907 8.474255 6.785317 9.026065 2.531503 5.263128 1.424241 3.013799 3.776651 9.088610 10.177386 11.408126 4.391478 4.941112 10.353632 11.308282 2.444571 0.000000 9.820620 6.622582 6.194277 7.033593 6.840910 6.904492 4.314679 10.439473 8.008525 11.768167 10.425006 9.301260 3.856633 3.856288 1.517002 9.322716 8.050536 2.552977 2.552391 12.205899 12.777755 0.000000 7.822746 6.986489 9.291942 7.951364 10.413970 8.547430 10.352183 3.826860 6.638363 2.465100 4.955576 4.401483 10.167798 11.503646 12.328104 6.219382 5.789480 11.229781 12.435134 1.409697 2.821835 13.533283 0.000000 6.992210 7.816032 8.995775 7.970961 9.870743 8.111808 10.384620 3.826777 6.641745 2.464841 4.402143 4.954883 10.378676 11.557475 12.709491 5.790114 6.216484 11.613678 12.663816 2.821408 1.409675 14.050033 2.443921 0.000000 7.976989 7.970203 9.762875 8.579592 10.766472 8.913383 10.993858 4.339322 7.239488 2.853612 5.214708 5.214106 10.875623 12.171589 13.139923 6.581990 6.580263 12.021678 13.189429 2.449185 2.449430 14.407238 1.414675 1.414695 0.000000 2.983746 5.854790 5.708829 4.595310 6.250860 5.321254 7.337916 2.186327 3.472349 2.751974 1.092984 3.443999 7.781412 8.286268 9.943736 2.157135 3.906524 9.122545 9.550147 4.078455 2.736744 11.401558 5.041803 4.035423 5.031540 0.000000 5.849401 2.976344 5.878398 4.594255 7.266792 5.316005 6.561018 2.187064 3.472866 2.750691 3.443804 1.093115 6.262601 7.712667 8.324390 3.909207 2.157941 7.246200 8.513099 2.736089 4.076297 9.503086 4.034426 5.039348 5.029850 4.355873 0.000000 6.370493 3.390471 2.949001 3.912667 4.400972 2.689021 2.177291 6.235883 4.302202 7.474946 6.305870 5.246866 1.094186 3.460031 3.467388 5.459557 4.191360 2.193455 3.930859 8.092431 8.319702 4.744909 9.368740 9.564264 10.045364 7.263988 5.534541 0.000000 5.821613 5.760366 2.930589 3.902664 2.650483 4.430913 2.177639 8.064200 5.192219 9.542711 7.452854 7.428587 3.459567 1.094284 3.467514 6.090696 6.059821 3.930366 2.194451 10.385949 10.300927 4.745125 11.777766 11.702578 12.387536 8.188191 8.142246 4.350544 0.000000 8.629810 4.780020 5.000109 5.852477 6.164059 5.122969 3.402136 8.452787 6.461437 9.654544 8.644411 7.280201 2.167503 3.932377 2.181578 7.762365 6.210462 1.096032 3.439620 10.059055 10.624925 2.758292 11.313930 11.818281 12.141465 9.651070 7.356587 2.519318 5.026358 0.000000 8.230659 6.662053 4.990610 5.838882 5.070077 6.219250 3.403224 9.871545 7.078213 11.323717 9.507682 8.971982 3.932701 2.167893 2.181091 8.213195 7.588713 3.439535 1.095854 11.972325 12.232756 2.757501 13.367695 13.600843 14.132828 10.359627 9.465669 5.026690 2.520941 4.347765 0.000000 6.841880 5.005902 7.811391 6.286819 9.040939 7.284762 8.656486 2.751012 5.068401 2.186500 4.077527 2.734255 8.456975 9.738646 10.460720 5.029576 4.025053 9.434160 10.581500 1.095710 3.441870 11.619090 2.167510 3.916649 3.436202 4.590921 2.225216 7.753861 10.058869 9.542426 11.483100 0.000000 5.008315 6.836978 7.154151 6.332245 7.874923 6.309281 8.708945 2.751249 5.076797 2.186385 2.735417 4.077125 8.877281 9.840740 11.224940 4.024330 5.025575 10.203798 11.040965 3.441715 1.095557 12.644066 3.916901 2.167552 3.436348 2.224962 4.588240 8.138228 9.896276 10.546028 11.951072 4.355372 0.000000 10.143480 7.111265 6.687893 7.358696 7.191754 7.589154 4.837313 10.954013 8.421598 12.314552 10.889904 9.824177 4.615834 4.109968 2.179989 9.736372 8.532604 3.428156 2.717967 12.736561 13.359150 1.103646 14.086219 14.650585 14.995090 11.857008 10.058754 5.575825 4.832337 3.753614 2.515094 12.109759 13.233054 0.000000 10.279983 6.461758 6.690945 7.364922 7.534519 7.244194 4.837107 10.456734 8.217078 11.717464 10.591627 9.233225 4.108408 4.617185 2.180049 9.584651 8.063668 2.716905 3.429005 12.039492 12.782713 1.103613 13.328392 14.002024 14.261829 11.610081 9.307971 4.828152 5.579195 2.513262 3.754705 11.398928 12.733768 1.787738 0.000000 10.386636 7.468408 6.646985 7.749867 7.177688 7.263201 4.806547 11.148282 8.723044 12.470732 11.091666 10.053333 4.346755 4.342534 2.171427 9.981541 8.815937 3.078977 3.075045 12.965567 13.413049 1.107353 14.279928 14.686117 15.097083 12.038994 10.271336 5.192201 5.184887 3.189193 3.183549 12.430959 13.223416 1.780275 1.780472 0.000000 8.761753 7.406813 10.081855 8.669541 11.265260 9.372045 11.017920 4.701640 7.393055 3.453327 5.900264 5.061760 10.757666 12.154106 12.833946 7.102466 6.426798 11.735617 13.009425 2.171785 3.917178 13.968468 1.095394 3.438551 2.180179 6.051957 4.519039 9.963517 12.473201 11.754493 13.934894 2.488003 5.012293 14.504969 13.690863 14.747950 0.000000 7.412484 8.754281 9.588995 8.701720 10.357411 8.649823 11.067810 4.701494 7.398473 3.452960 5.062381 5.899517 11.103695 12.241715 13.474049 6.426622 7.098964 12.375613 13.392448 3.916702 2.171511 14.842436 3.438502 1.095349 2.180159 4.519468 6.049113 10.280911 12.345311 12.598219 14.327812 5.011995 2.487841 15.462840 14.832166 15.434452 4.347012 0.000000 9.005891 8.998484 10.841522 9.674850 11.837674 9.955765 12.069378 5.434681 8.334843 3.948971 6.284668 6.284141 11.921086 13.257748 14.190318 7.661033 7.659419 13.051830 14.266251 3.442106 3.442304 15.440637 2.182350 2.182410 1.095359 6.037510 6.035962 11.069066 13.480528 13.135871 15.215553 4.339409 4.339535 16.039971 15.267675 16.125852 2.515133 2.515201 0.000000 C19H14Br2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 468.0744999999998 AuxInfo=1/0/N:25,23,24,20,21,11,12,10,8,16,17,9,1,2,4;22,18,19,13,14,15,7,5,6,3/E:(2,3)(4,5)(6,7)(10,11)(13,14);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:39BrBrS3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;s4;s8;s8;s8;s7;s7;;s1s9s11;s2s9s12;s13s15;s14s15;s10;s10;s15;s20;s21;s23s24;s11;s12;s13;s14;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2329720 0.0802489 0.0635763 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= 16290 NPrTT= 81539 LenC2= 12817 LenP2D= 39095. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 288 RedAO= T EigKep= 4.31D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1380.70349174881 -1380.91867957970 -0.215187830890 -1380.42114495143 0.497534628268 -1380.57990871476 -0.158763763325 -1380.94647154531 -0.366562830549 -1381.32416107191 -0.377689526600 -1381.39826657606 -0.074105504150 -1381.39936413310 -0.001097557044 -1381.34761316938 0.051750963719 -1381.41739052668 -0.069777357300 -1381.42792814017 -0.010537613493 -1381.42804845206 -0.000120311888 -1381.42808998358 -0.000041531522 -1381.42809632628 -0.000006342700 -1381.42809667219 -0.000000345909 -1381.42809681800 -0.000000145810 -1381.42809682550 -0.000000007493 -1381.42809682599 -0.000000000496 -1381.42809682604 -0.000000000045 -1381.42809682604 -0.000000000006 -1381.42809682606 -0.000000000016 -1381.42809683 21 1.357799693700e+03 -7.317711872949e+03 2.532530785036e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306560. IVT= 271384 IEndB= 271384 NGot= 939524096 MDV= 73286177 LenX= 73286177 LenY= 73202792 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523414 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047107. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 4.78D+03 6.32D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 2.11D+03 7.97D+00. 117 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.03D+01 6.60D-01. 117 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.31D-02 1.15D-02. 102 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 4.09D-06 3.12D-04. 23 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 6.40D-10 1.88D-06. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 1.08D-13 5.58D-08. 1 vectors produced by pass 7 Test12= 1.79D-14 1.00D-09 XBig12= 3.03D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 597 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 369.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 643.438 -31.757 309.971 11.086 6.139 155.129 1423.338 -259.685 775.032 -57.287 46.897 391.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4484.500S Wed Mar 7 16:13:40 2018 -88.28079 -18.79001 -18.78352 -18.78173 -9.99137 -9.98103 -9.97893 -9.96708 -9.95252 -9.94546 -9.93995 -9.93971 -9.93954 -9.93594 -9.93476 -9.93162 -9.93147 -9.92503 -9.92460 -9.92454 -9.92394 -9.92365 -9.91098 -7.87331 -5.89400 -5.89150 -5.88899 -0.97634 -0.94422 -0.88998 -0.82043 -0.81287 -0.79431 -0.77847 -0.75326 -0.73748 -0.71116 -0.70614 -0.69498 -0.68153 -0.66899 -0.66019 -0.61156 -0.58155 -0.57939 -0.57565 -0.55026 -0.54319 -0.53627 -0.49233 -0.48641 -0.46115 -0.45995 -0.44659 -0.44097 -0.43181 -0.42411 -0.41321 -0.40857 -0.40486 -0.40284 -0.40152 -0.39940 -0.39355 -0.38972 -0.38629 -0.37191 -0.36057 -0.35449 -0.34886 -0.34375 -0.33998 -0.33674 -0.32720 -0.32395 -0.31587 -0.30638 -0.30382 -0.27590 -0.26586 -0.26286 -0.25947 -0.25566 -0.25145 -0.25015 -0.24559 -0.24451 -0.24355 -0.23680 -0.22826 -0.21042 -0.16054 -0.08257 -0.07665 -0.06735 -0.06475 -0.06467 -0.05340 -0.03843 -0.03160 -0.02035 -0.00105 0.01228 0.03892 0.04137 0.04752 0.05286 0.06219 0.06919 0.07129 0.07245 0.08290 0.08736 0.09738 0.10089 0.11680 0.12171 0.12464 0.12505 0.13267 0.13753 0.14117 0.14395 0.15156 0.16328 0.16684 0.16809 0.18106 0.18230 0.18803 0.20061 0.20302 0.20435 0.20648 0.22452 0.22602 0.23554 0.24805 0.25187 0.26022 0.26737 0.27085 0.27808 0.28604 0.28666 0.29732 0.30220 0.31102 0.31284 0.32055 0.32463 0.32940 0.33075 0.33471 0.33823 0.33992 0.34408 0.35495 0.35660 0.35715 0.36158 0.36398 0.36754 0.37140 0.37505 0.37726 0.37957 0.38510 0.38998 0.39504 0.39924 0.40103 0.40440 0.40955 0.41189 0.42125 0.42476 0.42585 0.43246 0.43772 0.44143 0.45690 0.46317 0.46772 0.47416 0.48075 0.48472 0.49057 0.49947 0.50568 0.52074 0.52657 0.52966 0.54140 0.55998 0.56619 0.57767 0.59488 0.60151 0.60689 0.61370 0.61713 0.62107 0.62825 0.63345 0.64570 0.64986 0.65400 0.66118 0.70399 0.71407 0.72301 0.72525 0.73964 0.76079 0.78184 0.79539 0.80779 0.82129 0.83458 0.84855 0.85426 0.87500 0.89158 0.90079 0.91196 0.91979 0.92817 0.92884 0.95037 0.96130 0.97370 0.97880 0.98856 1.00917 1.02129 1.02304 1.04748 1.05815 1.06074 1.06865 1.07675 1.07913 1.11913 1.15648 1.16356 1.19651 1.20860 1.24960 1.25346 1.28215 1.30163 1.32254 1.36802 1.39556 1.43687 1.46863 1.48681 1.74936 5.07926 5.09838 5.14532 7.33692 7.40321 8.33480 22.24020 22.26790 22.40772 22.50340 22.51815 22.53458 22.54048 22.55000 22.59056 22.59455 22.61388 22.63189 22.66234 22.67679 22.68822 22.69082 22.74991 22.75555 22.77655 41.39805 41.41949 41.55497 191.59784 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br Br S O O O 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 0.078734 0.045566 0.949279 -0.304860 -0.482541 -0.499523 -0.097357 0.396252 0.463724 0.321393 -0.336693 -0.335119 -0.219132 -0.213958 0.448050 -0.368864 -0.355225 -0.360986 -0.361366 -0.370051 -0.369490 -0.798864 -0.237181 -0.236278 -0.231599 0.260254 0.259254 0.291980 0.285379 0.244323 0.245694 0.238767 0.241695 0.231832 0.231166 0.244741 0.232125 0.233051 0.235828 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br Br S O O O C C C C C C C C C C C C C C C C C C C 0.078734 0.045566 0.949279 -0.304860 -0.482541 -0.499523 -0.097357 0.396252 0.463724 0.321393 -0.076439 -0.075865 0.072848 0.071420 0.448050 -0.368864 -0.355225 -0.116664 -0.115672 -0.131284 -0.127795 -0.091125 -0.005056 -0.003227 0.004229 0.00000 8.93229234e-02 -2.00726573e+00 -1.40155408e-01 6.43438451e+02 -3.17573306e+01 3.09970670e+02 1.10860650e+01 6.13855484e+00 1.55129140e+02 -29.6062 -8.5367 -3.3009 0.0001 0.0011 0.0013 3.4327 5.1590 15.3653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.5789 -4.6603 15.0184 26.9723 41.8703 45.0501 47.7283 64.9249 69.9401 81.4395 107.9604 113.6438 125.7454 145.4142 181.8457 188.2557 217.6693 222.7629 225.6045 258.7592 272.0167 275.7367 294.3707 311.2505 369.0863 375.4635 400.2443 403.6079 406.5220 414.2316 441.0143 490.7333 502.3841 508.1043 567.4471 579.8815 591.6788 614.0628 618.7928 629.6610 697.4218 703.4052 710.5899 731.3138 765.7891 771.8818 775.5900 804.3278 822.4646 840.6139 845.8033 853.7224 883.9528 886.6944 925.2585 931.6904 961.3679 975.5966 979.9782 987.5778 988.6084 990.2474 998.1814 1015.3020 1039.1537 1045.6875 1048.1686 1051.4498 1089.6023 1119.7730 1176.1121 1184.3994 1185.5876 1197.9132 1218.5474 1251.6266 1278.8098 1297.2678 1308.6380 1327.0909 1370.9231 1380.8672 1391.5183 1398.6807 1401.1949 1406.9839 1432.3432 1468.7737 1469.7639 1473.5168 1485.4867 1490.6290 1575.7983 1581.7514 1589.8373 1591.0747 1609.4193 2980.5497 3063.4743 3093.6129 3129.5237 3133.9159 3135.9972 3138.8587 3145.3838 3154.9642 3166.2258 3167.4896 3168.7331 3169.3966 3171.4277 1.0136 7.0396 6.4637 10.7711 8.1453 4.2855 4.2782 13.0161 8.2550 7.5905 7.1640 6.9170 12.3344 9.9628 7.6270 4.5324 7.0519 7.6069 16.2443 8.6564 10.7753 5.7485 4.9196 7.8241 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