Gaussian 09 GINC-KIMIK2063 CBGUSER 000189465 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 343.0605031999998 0 1 AuxInfo=1/0/N:14,20,10,11,12,13,18,19,7,21,8,9,17,15,16,1,2,5,6,3,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33BrFOOOO1CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s3;s4;s8;s8;s9s10;s9s11;s7;s4;s5s6s7;s2s15;s15;s17;s18;s1s19s20;s7;s10;s11;s12;s13;s14;s14;s14;s18;s19;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17395.inp" -scrdir="/scratch/" chk=000189465.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189465 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 79 19 16 16 16 16 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 78.9183361 18.9984033 15.9949146 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 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 1 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 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 1 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 17 18 18 19 19 20 20 21 17 7 8 9 15 16 33 16 14 16 22 10 11 12 13 12 23 13 24 25 26 27 28 29 17 18 19 20 30 21 31 21 32 1.907 1.3295 1.449 1.3858 1.4095 1.3806 1.3801 0.9946 1.2008 1.516 1.5373 1.1152 1.3992 1.4119 1.3964 1.4046 1.3981 1.0911 1.389 1.0898 1.0899 1.0905 1.1031 1.0971 1.1005 1.4163 1.3966 1.39 1.4012 1.0897 1.4027 1.0929 1.3947 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 16 3 3 3 14 14 16 3 3 10 4 4 12 8 8 12 8 8 13 9 9 10 9 9 11 7 7 7 27 27 28 4 4 17 5 5 6 2 2 15 15 15 20 17 17 21 18 18 21 1 1 19 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 15 33 14 16 22 16 22 22 10 11 11 12 13 13 12 23 23 13 24 24 10 25 25 11 26 26 27 28 29 28 29 29 17 18 18 6 7 7 15 19 19 20 30 30 21 31 31 21 32 32 19 20 20 119.0483 117.6052 113.291 103.8509 108.0586 110.321 110.2375 113.07 110.974 125.6395 111.8501 122.5036 120.8889 115.7991 123.0281 118.5945 121.7451 119.6585 118.7872 119.5222 121.6902 118.6596 120.5053 120.8341 118.4231 119.9512 121.6212 111.4891 111.9762 110.7677 107.8432 106.4313 108.0977 113.706 126.3886 119.8818 120.3979 107.9257 131.6649 118.2639 120.3794 121.3565 119.1958 120.6828 120.1192 117.7162 120.983 121.3007 119.9889 119.3183 120.6926 118.7727 119.3671 121.8602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 15 15 9 9 33 33 3 3 3 16 16 16 22 22 22 3 3 14 14 22 22 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 8 8 23 23 8 8 24 24 4 4 18 18 4 4 17 17 2 2 15 15 15 15 30 30 17 17 31 31 18 18 32 32 3 3 3 3 3 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 8 8 9 9 15 15 16 16 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 14 16 22 10 11 12 13 17 18 6 7 27 28 29 27 28 29 27 28 29 5 6 5 6 5 6 12 23 12 23 13 24 13 24 10 25 10 25 11 26 11 26 9 25 9 25 9 26 9 26 2 19 2 19 20 30 20 30 21 31 21 31 21 32 21 32 1 20 1 20 1 19 1 19 -160.7337 82.1933 -39.2882 -10.0168 170.9178 -66.9994 118.9402 169.8497 -11.9338 -0.7176 -179.6196 -61.3487 177.7222 56.9726 54.1939 -66.7353 172.5152 179.0614 58.1323 -62.6172 -112.8982 68.3696 134.2361 -44.4961 8.1783 -170.5539 -179.4227 0.0848 -0.4512 179.0562 179.0382 -0.7262 -0.0612 -179.8256 -173.5405 6.0849 0.0796 179.7049 173.3285 -5.9118 -0.5914 -179.8318 0.4337 -179.1903 -179.0842 1.2917 0.566 179.7931 -179.6749 -0.4479 -1.5557 178.2963 -179.8998 -0.0479 -178.2208 1.2457 -0.1042 179.3623 -179.9289 -0.0427 0.2222 -179.8915 0.075 179.9047 -179.3946 0.4351 179.7698 -0.2535 -0.116 179.8606 -179.9159 0.1076 0.2568 -179.7197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11175 NPrTT= 57415 LenC2= 9378 LenP2D= 30032. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 5.31D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00077 0.00261 0.00552 0.01879 0.01939 0.01968 0.01975 0.02023 0.02048 0.02052 0.02064 0.02086 0.02094 0.02098 0.02108 0.02117 0.02118 0.02126 0.02136 0.02157 0.02159 0.02226 0.02460 0.03353 0.04508 0.05292 0.05718 0.05833 0.06027 0.07740 0.14607 0.15353 0.15643 0.15963 0.15988 0.16001 0.16007 0.16032 0.16045 0.16077 0.16315 0.17836 0.18118 0.19744 0.20114 0.21980 0.22358 0.23010 0.23551 0.23857 0.24076 0.24337 0.24789 0.24935 0.25005 0.25187 0.26597 0.29060 0.30605 0.32032 0.32198 0.33359 0.33659 0.33848 0.34061 0.34498 0.34534 0.34761 0.34827 0.34844 0.34977 0.35469 0.40092 0.40465 0.41513 0.42072 0.43027 0.43820 0.44510 0.44761 0.45668 0.45763 0.45911 0.46517 0.46973 0.47238 0.48498 0.48672 0.50966 0.52716 0.55390 0.99374 RFO step: Lambda=-3.20954624D-09. 1 2 0.00037654 0.00000007 0.00000005 0.00000000 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 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 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 3.70439 2.64638 2.76868 2.66513 2.69658 2.65000 2.65523 1.88236 2.35023 2.90243 2.90834 2.09132 2.67814 2.67542 2.66311 2.66743 2.67020 2.06788 2.65824 2.06657 2.06872 2.06650 2.08353 2.08547 2.08313 2.67772 2.67256 2.65085 2.67055 2.06676 2.66561 2.06486 2.66348 2.06551 2.06531 2.09373 1.91578 1.85141 1.93880 1.93003 1.91727 1.93083 1.89562 2.17816 2.00419 2.10071 2.12819 2.03944 2.11162 2.08583 2.12532 2.07201 2.09452 2.07306 2.11560 2.08872 2.09992 2.09447 2.08485 2.08283 2.11548 1.92100 1.92768 1.90816 1.90699 1.89951 1.90015 2.03631 2.18244 2.06290 2.14833 1.91179 2.22227 2.07771 2.07085 2.13462 2.10587 2.08825 2.08903 2.06244 2.08624 2.13450 2.08397 2.09349 2.10570 2.07753 2.08910 2.11655 -2.98471 1.21572 -0.89045 0.00706 3.13181 -0.94281 2.29312 2.82281 -0.37956 0.03817 -3.06325 -1.03505 3.14097 1.05052 1.06178 -1.04538 -3.13584 -3.12879 1.04724 -1.04322 -2.54747 0.63646 1.69280 -1.40646 -0.42112 2.76281 3.12900 -0.00519 0.00513 -3.12907 -3.13688 0.01050 -0.01131 3.13606 -3.05881 0.07012 -0.01541 3.11353 3.05745 -0.07653 0.00924 -3.12474 0.00810 -3.12087 -3.14066 0.01355 0.00415 3.13799 3.13982 -0.00954 -0.05147 3.09104 -3.13661 0.00590 -3.08757 0.04444 -0.00760 3.12441 -3.14097 -0.00215 -0.00029 3.13853 0.00379 3.13744 -3.12822 0.00543 3.13866 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-0.00035 -0.00033 -0.00035 -0.00037 -0.00038 0.00005 0.00011 -0.00003 0.00003 -0.00006 -0.00006 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00005 -0.00002 0.00002 0.00003 0.00002 -0.00003 -0.00004 0.00002 -0.00003 0.00002 -0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 3.70439 2.64639 2.76873 2.66512 2.69661 2.64998 2.65516 1.88235 2.35023 2.90242 2.90835 2.09131 2.67814 2.67543 2.66311 2.66742 2.67020 2.06788 2.65825 2.06657 2.06872 2.06650 2.08354 2.08546 2.08314 2.67773 2.67258 2.65085 2.67054 2.06676 2.66561 2.06486 2.66349 2.06551 2.06529 2.09370 1.91582 1.85140 1.93877 1.93000 1.91731 1.93083 1.89565 2.17817 2.00419 2.10070 2.12814 2.03949 2.11163 2.08582 2.12533 2.07201 2.09453 2.07304 2.11560 2.08873 2.09990 2.09449 2.08483 2.08285 2.11548 1.92108 1.92765 1.90811 1.90701 1.89947 1.90016 2.03632 2.18245 2.06289 2.14838 1.91178 2.22222 2.07771 2.07084 2.13463 2.10587 2.08825 2.08903 2.06245 2.08622 2.13451 2.08398 2.09350 2.10568 2.07756 2.08910 2.11653 -2.98480 1.21559 -0.89057 0.00729 3.13211 -0.94327 2.29263 2.82308 -0.37924 0.03816 -3.06327 -1.03556 3.14040 1.04998 1.06125 -1.04597 -3.13639 -3.12926 1.04670 -1.04372 -2.54780 0.63611 1.69247 -1.40681 -0.42148 2.76242 3.12905 -0.00508 0.00510 -3.12904 -3.13694 0.01044 -0.01131 3.13607 -3.05885 0.07010 -0.01541 3.11354 3.05745 -0.07648 0.00922 -3.12472 0.00813 -3.12085 -3.14069 0.01351 0.00417 3.13796 3.13984 -0.00956 -0.05144 3.09107 -3.13662 0.00589 -3.08761 0.04442 -0.00759 3.12443 -3.14097 -0.00215 -0.00029 3.13853 0.00379 3.13745 -3.12823 0.00543 3.13866 -0.00375 -0.00008 3.14069 -3.14038 0.00203 0.00921 -3.13157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001682 0.000377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.952343e-09 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 1 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 17 18 18 19 19 20 20 21 17 7 8 9 15 16 33 16 14 16 22 10 11 12 13 12 23 13 24 25 26 27 28 29 17 18 19 20 30 21 31 21 32 1.9603 1.4004 1.4651 1.4103 1.427 1.4023 1.4051 0.9961 1.2437 1.5359 1.539 1.1067 1.4172 1.4158 1.4093 1.4115 1.413 1.0943 1.4067 1.0936 1.0947 1.0935 1.1026 1.1036 1.1023 1.417 1.4143 1.4028 1.4132 1.0937 1.4106 1.0927 1.4095 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 16 3 3 3 14 14 16 3 3 10 4 4 12 8 8 12 8 8 13 9 9 10 9 9 11 7 7 7 27 27 28 4 4 17 5 5 6 2 2 15 15 15 20 17 17 21 18 18 21 1 1 19 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 15 33 14 16 22 16 22 22 10 11 11 12 13 13 12 23 23 13 24 24 10 25 25 11 26 26 27 28 29 28 29 29 17 18 18 6 7 7 15 19 19 20 30 30 21 31 31 21 32 32 19 20 20 118.3334 119.9618 109.7658 106.0781 111.085 110.5824 109.8513 110.6284 108.6113 124.7996 114.8315 120.3619 121.9365 116.8514 120.9868 119.5092 121.7719 118.7175 120.0071 118.7774 121.2147 119.675 120.3167 120.0044 119.4532 119.3372 121.2081 110.0653 110.4477 109.3294 109.2623 108.8338 108.8706 116.6718 125.0447 118.1957 123.09 109.5376 127.3265 119.0442 118.6509 122.3049 120.6572 119.648 119.6925 118.1689 119.533 122.2979 119.4026 119.9483 120.6475 119.0338 119.6969 121.2692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 15 15 9 9 33 33 3 3 3 16 16 16 22 22 22 3 3 14 14 22 22 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 8 8 23 23 8 8 24 24 4 4 18 18 4 4 17 17 2 2 15 15 15 15 30 30 17 17 31 31 18 18 32 3 3 3 3 3 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 8 8 9 9 15 15 16 16 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 14 16 22 10 11 12 13 17 18 6 7 27 28 29 27 28 29 27 28 29 5 6 5 6 5 6 12 23 12 23 13 24 13 24 10 25 10 25 11 26 11 26 9 25 9 25 9 26 9 26 2 19 2 19 20 30 20 30 21 31 21 31 21 32 21 32 1 20 1 20 1 19 1 -171.0112 69.6554 -51.019 0.4046 179.4395 -54.0188 131.3861 161.735 -21.7473 2.1868 -175.5113 -59.3041 179.9645 60.1903 60.8355 -59.896 -179.6702 -179.2662 60.0023 -59.7719 -145.959 36.4663 96.9906 -80.5842 -24.1281 158.2971 179.2786 -0.2974 0.2938 -179.2823 -179.7298 0.6017 -0.6483 179.6833 -175.2572 4.0176 -0.8827 178.392 175.1791 -4.3847 0.5293 -179.0345 0.4643 -178.8128 -179.9467 0.7763 0.238 179.7934 179.8982 -0.5464 -2.9491 177.1033 -179.7145 0.3379 -176.9047 2.5465 -0.4355 179.0157 -179.9644 -0.123 -0.0166 179.8247 0.2171 179.7623 -179.2339 0.3113 179.8322 -0.2155 -0.0044 179.9478 -179.9308 0.1172 0.5272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.0605031999998 AuxInfo=1/0/N:14,20,10,11,12,13,18,19,7,21,8,9,17,15,16,1,2,5,6,3,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33BrFOOOO1CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s3;s4;s8;s8;s9s10;s9s11;s7;s4;s5s6s7;s2s15;s15;s17;s18;s1s19s20;s7;s10;s11;s12;s13;s14;s14;s14;s18;s19;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.218528 0.000000 10.418521 8.089104 0.000000 6.059279 2.602809 5.517432 0.000000 10.195877 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3.770490 2.479872 4.860709 4.828613 4.329042 2.444957 1.409257 1.413008 2.828839 0.000000 8.172652 5.047820 3.686829 2.418317 6.278815 5.459532 4.910876 2.444408 1.411542 2.835644 1.406680 2.454939 0.000000 12.619310 10.488412 2.398331 7.925300 3.272527 3.243474 1.535900 3.727042 6.507520 4.409208 4.759964 5.810379 6.077154 0.000000 4.786586 2.428114 6.533395 1.402320 7.651486 7.289468 7.300625 5.135965 2.449795 4.437136 4.787140 3.074395 3.567857 8.755082 0.000000 10.544664 9.288975 2.477414 6.772393 1.405090 1.243687 1.539028 3.096712 5.415796 3.170721 4.369971 4.473797 5.385339 2.516543 7.257010 0.000000 4.225088 1.400403 7.857721 2.399641 8.893222 8.669778 8.602072 6.450503 3.697685 5.700217 6.064013 4.295512 4.775137 10.062643 1.416990 8.591175 0.000000 4.249718 3.708122 6.489693 2.498849 7.166735 6.664169 7.136849 5.179767 2.962708 4.424997 5.011802 3.245066 4.011245 8.609100 1.414259 6.802682 2.429341 0.000000 2.918288 2.410951 8.946693 3.709727 9.618347 9.412981 9.600562 7.559182 4.902633 6.716229 7.255463 5.336708 6.006700 11.094600 2.469857 9.412392 1.402770 2.835541 0.000000 2.926912 4.204962 7.760916 3.771918 8.028495 7.582618 8.299334 6.497323 4.367278 5.660771 6.394178 4.521980 5.413520 9.782589 2.456713 7.794315 2.804563 1.413193 2.457685 0.000000 1.960279 3.690695 8.884601 4.224554 9.209607 8.909655 9.446433 7.559323 5.151209 6.679092 7.376993 5.408866 6.253343 10.949113 2.826312 9.037868 2.413647 2.437092 1.410579 1.409452 0.000000 11.009945 8.790524 2.123993 6.419963 2.428601 3.317917 1.106676 2.713751 5.079309 2.760112 4.047038 4.111026 5.063628 2.186637 7.179681 2.163443 8.391921 7.131685 9.402354 8.285288 9.335776 0.000000 8.773780 6.912214 2.807532 4.638136 2.802662 3.428582 2.630354 2.199784 3.423656 1.094276 3.459653 2.163313 3.929698 4.146564 5.148620 2.677212 6.348036 5.008550 7.253352 6.100318 7.125961 2.247862 0.000000 10.152793 7.201384 2.554823 4.598907 5.964868 4.796261 4.017967 2.165877 3.435121 3.438939 1.093580 3.922175 2.183832 4.732579 5.706617 4.777262 6.953639 5.930897 8.155335 7.296059 8.285450 4.500910 4.354030 0.000000 6.624348 4.571192 4.674161 2.730702 5.081536 5.384950 4.994714 3.438828 2.177589 2.177624 3.923383 1.094717 3.445574 6.511525 2.921683 4.977375 3.953025 3.040380 4.840072 4.114664 4.886410 4.626962 2.486291 5.016706 0.000000 8.310483 4.943777 4.564218 2.612871 7.335981 6.365459 5.878574 3.443953 2.168145 3.928964 2.183735 3.437397 1.093547 6.940336 3.766203 6.382142 4.809739 4.348546 6.051953 5.689918 6.406004 6.080092 5.022846 2.540059 4.336899 0.000000 12.841908 10.888232 2.635916 8.236802 3.774001 3.061792 2.176378 4.017828 6.811385 4.883448 4.866081 6.250774 6.232659 1.102559 9.043546 2.764936 10.400417 8.809421 11.409953 9.966855 11.194872 3.098237 4.754377 4.665687 7.028932 7.011841 0.000000 13.134888 11.213427 3.373212 8.714304 3.082162 3.585620 2.182014 4.603956 7.310830 5.054378 5.749605 6.463966 7.016825 1.103584 9.466897 2.763440 10.754186 9.260695 11.730463 10.364611 11.534287 2.532450 4.573365 5.801871 7.036640 7.929009 1.798983 0.000000 13.112965 10.544307 2.632128 8.037092 4.177950 4.233963 2.166790 3.924016 6.649651 4.723977 4.791799 6.066594 6.117268 1.102346 9.001413 3.473021 10.260639 9.021304 11.380890 10.268104 11.365583 2.513386 4.581753 4.652824 6.815962 6.909174 1.793188 1.794434 0.000000 5.100321 4.596630 5.643769 2.767955 6.317234 5.631970 6.279012 4.415108 2.687304 3.755963 4.338892 2.822577 3.562410 7.722189 2.174057 5.860027 3.424356 1.093680 3.929153 2.173578 3.427751 6.387652 4.343427 5.234526 2.854443 4.045261 7.855218 8.378125 8.199325 0.000000 3.049968 2.627604 9.936568 4.560944 10.610646 10.481804 10.590618 8.539305 5.835085 7.686665 8.204924 6.289254 6.919101 12.083867 3.449379 10.444594 2.161665 3.927932 1.092677 3.458456 2.197904 10.341845 8.208400 9.089783 5.751542 6.893783 12.430788 12.714319 12.331637 5.021540 0.000000 3.035124 5.297960 7.994623 4.667367 7.941472 7.408671 8.436557 6.835236 5.043657 6.012784 6.836565 5.050371 6.007246 9.890563 3.444378 7.743069 3.897565 2.175786 3.448016 1.093021 2.179877 8.500403 6.349077 7.705388 4.661538 6.341000 10.008674 10.417440 10.477726 2.500605 4.366213 0.000000 10.458427 9.979484 4.384151 7.722613 0.996103 2.423498 3.284176 4.731838 6.521362 4.285636 6.048322 5.343315 6.832904 4.066147 7.915849 1.978164 9.148427 7.266827 9.749541 7.986527 9.204031 3.413186 3.439401 6.611822 5.467129 7.874043 4.396379 3.809488 5.046846 6.397084 10.752044 7.767872 0.000000 0.4786834 0.0789851 0.0704639 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11175 NPrTT= 57415 LenC2= 9348 LenP2D= 29795. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 5.48D-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= 229 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -991.333672909945 -991.333354190237 0.000318719708 -991.574041496632 -0.240687306396 -991.454189979226 0.119851517406 -991.663400863761 -0.209210884535 -991.677790867253 -0.014390003492 -991.679078579977 -0.001287712724 -991.679294084866 -0.000215504889 -991.679311767973 -0.000017683107 -991.679313494262 -0.000001726289 -991.679313691221 -0.000000196959 -991.679313714330 -0.000000023109 -991.679313716832 -0.000000002501 -991.679313717062 -0.000000000230 -991.679313717090 -0.000000000029 -991.679313717104 -0.000000000014 -991.679313717 16 9.793139788063e+02 -5.372423379400e+03 1.872848982552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249436. IVT= 187111 IEndB= 187111 NGot= 402653184 MDV= 17975759 LenX= 17975759 LenY= 17920093 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. 1.27296822e+00 -7.40735263e-01 5.01255438e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 9 8 8 8 8 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 -0.015526737 -0.011156062 -0.008344942 -0.011980079 0.038871354 0.036808411 0.006467387 0.006660510 -0.002907710 0.001936533 0.005280108 0.003870531 -0.016074906 -0.016416531 0.021064424 0.032970743 -0.002441610 -0.063866557 0.009407507 0.001694039 -0.002214429 0.001505622 0.011219309 -0.009194644 -0.002722258 0.008303722 0.000883790 0.003889789 -0.009024217 0.005468061 0.002043790 -0.000438678 -0.001008230 -0.004801253 -0.000388236 0.001398954 -0.004355130 0.002400044 -0.000768340 0.012324760 0.003994845 0.001452699 -0.011241732 0.003406525 0.004859957 -0.022247952 0.004306639 0.054446985 0.010544094 -0.032228335 -0.030981322 0.005292538 -0.000864842 -0.001918272 -0.007105137 -0.000733824 0.000254989 0.004396293 -0.008622489 -0.008238621 0.001673615 0.002485346 0.002006882 0.003766610 -0.002251237 -0.006210289 0.000420810 -0.000429196 -0.000200272 0.002476219 0.000434220 -0.000500008 -0.001900696 -0.001414139 0.001833186 -0.001835252 0.001236010 0.000184374 -0.002885974 -0.002822223 -0.001450878 0.002293433 -0.003768729 0.002781799 -0.002693202 0.000621746 0.002998732 0.001964809 -0.000119447 -0.000351401 0.000677505 0.001225589 0.001142642 -0.000817154 -0.000594235 -0.000577773 0.002135403 0.001574024 -0.002722726 0.063866557 0.012964261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -991.696554604711 -991.696569950826 -0.000015346116 -991.696569928595 0.000000022232 -991.696570060582 -0.000000131987 -991.696570077887 -0.000000017305 -991.696570081225 -0.000000003338 -991.696570081417 -0.000000000192 -991.696570081447 -0.000000000030 -991.696570081453 -0.000000000005 -991.696570081 9 9.782592459711e+02 -5.331538262622e+03 1.853073169198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249436. IVT= 187111 IEndB= 187111 NGot= 402653184 MDV= 17975759 LenX= 17975759 LenY= 17920093 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 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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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 1.21440 0.78651 1.13985 1.20188 1.31643 0.34828 0.40879 0.50856 0.01680 0.01773 0.02161 1.13099 0.86131 1.02780 0.91625 1.41086 1.23408 1.26955 0.48414 0.41087 0.43239 1.13235 0.85931 0.94554 0.91726 1.01878 1.13105 1.27689 0.22600 0.32828 0.42989 1.13227 0.85940 0.94041 0.90939 0.98541 1.17952 1.28425 0.17712 0.36204 0.44964 1.13238 0.85936 0.95478 0.88795 1.25865 0.99371 1.18885 0.51474 0.20928 0.42194 1.13256 0.85910 0.98232 0.84537 1.01253 1.29992 1.05649 0.36201 0.44296 0.19950 1.17441 0.81405 0.74691 0.56541 0.89209 0.75811 0.91011 0.05130 0.04906 0.10570 1.17445 0.81405 0.77632 0.30101 0.75727 0.93013 0.84748 -0.02707 -0.07273 0.11966 1.17441 0.81403 0.76924 0.33649 0.73899 0.93192 0.87065 -0.05629 -0.01941 0.11767 1.17431 0.81413 0.74686 0.52976 0.90908 0.90339 0.82641 0.02065 0.15418 0.24079 1.17434 0.81411 0.75021 0.55616 0.92626 0.89232 0.80892 0.07731 0.14467 0.21718 1.17434 0.81405 0.74805 0.55273 0.92396 0.89764 0.80560 0.09908 0.14531 0.21541 1.17437 0.81409 0.75252 0.55092 0.91647 0.90605 0.79915 0.04343 0.17653 0.21916 1.17421 0.81428 0.72605 0.71255 0.83779 0.93378 0.94967 0.11408 0.21062 0.23680 1.17438 0.81406 0.77028 0.30974 0.84564 0.83910 0.87006 -0.04874 0.10940 0.12772 1.17470 0.81388 0.81291 0.24990 0.71292 0.84805 0.85762 0.18370 0.10858 0.07467 1.17445 0.81392 0.77432 0.33095 0.93926 0.77700 0.78881 -0.02208 0.08316 0.13090 1.17433 0.81412 0.75180 0.51391 0.94687 0.85751 0.82704 0.16122 0.10267 0.14894 1.17433 0.81411 0.75193 0.53644 0.94328 0.85488 0.84163 0.16892 0.06271 0.13606 1.17438 0.81410 0.75361 0.52984 0.88651 0.88133 0.84907 -0.07582 0.17509 0.19442 1.17450 0.81405 0.74504 0.66338 0.84529 0.82948 0.85661 0.01103 0.09958 0.16457 0.51163 0.24264 0.51450 0.22724 0.51057 0.23072 0.51207 0.22194 0.51069 0.22534 0.50617 0.24465 0.50717 0.26655 0.50703 0.24684 0.50977 0.21011 0.50573 0.21443 0.51145 0.23548 0.47092 0.14487 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 Br F O O O O 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 0.019158 -0.178248 -0.265356 -0.279452 -0.421640 -0.192759 -0.067158 0.379441 0.322291 -0.319555 -0.361485 -0.376164 -0.352688 -0.709827 0.188346 0.163075 0.209298 -0.298419 -0.284288 -0.182535 -0.203527 0.245725 0.258258 0.258711 0.265992 0.263975 0.249181 0.226277 0.246126 0.280126 0.279846 0.253064 0.384213 0.00000 1.52186948e+00 -9.59970021e-01 4.37697892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8682 -2.4400 1.1125 4.7068 -128.8273 -123.1204 -135.0459 -3.5024 9.2727 -5.5217 0.1706 5.8775 -6.0481 -3.5024 9.2727 -5.5217 325.3935 81.7747 38.6911 122.3580 19.5891 67.1644 69.7745 39.6837 -4.9435 0.5277 -11755.2891 -1670.4435 -888.3437 -485.0440 -759.9591 -470.7998 -277.3419 -857.8589 -260.8955 -2343.0856 -2300.8131 -482.9575 -143.8375 -269.5942 -48.9759 0 -991.6965701 4.063E-9 6.805E-6 0.1268283,4.3697733,-4.4966016,-2.6039547,6.8940277,-4.1052505 C01 [X(C15H12Br1F1O4)] 1.5218695 -0.95997 0.4376979 @ 0.000000960 -0.000001455 0.000000071 -0.000000599 0.000001981 -0.000000793 -0.000008916 0.000015600 -0.000007165 -0.000014754 -0.000007811 -0.000005212 0.000003027 0.000018811 -0.000014397 0.000001384 0.000007133 -0.000003688 0.000015761 -0.000015602 0.000013537 0.000007850 -0.000001314 0.000005716 0.000012143 0.000002799 -0.000001422 0.000000581 0.000000330 -0.000003905 -0.000004689 -0.000001718 -0.000001663 -0.000001512 -0.000000434 0.000000931 -0.000004679 -0.000000096 -0.000005124 -0.000003827 -0.000002055 -0.000002908 0.000009720 0.000013961 0.000007459 -0.000008024 -0.000032936 0.000014764 -0.000002232 0.000000578 -0.000001095 -0.000003988 -0.000007056 -0.000004578 0.000005757 -0.000002225 -0.000003661 0.000008570 0.000001916 0.000001229 -0.000010763 -0.000001347 0.000000646 -0.000002724 0.000001994 -0.000001299 -0.000000283 0.000001249 0.000003258 0.000001878 -0.000000289 -0.000001070 -0.000000949 0.000001248 0.000000435 0.000001241 0.000000148 -0.000001152 0.000003066 0.000000193 0.000000408 -0.000002454 0.000001527 0.000003467 -0.000000499 0.000003657 -0.000001373 0.000000321 -0.000000645 0.000000216 -0.000000510 0.000001658 0.000000177 -0.000000639 -0.000002085 0.000000389 -0.000000221 0.000002283 0.000007800 343.0605031999998 AuxInfo=1/0/N:14,20,10,11,12,13,18,19,7,21,8,9,17,15,16,1,2,5,6,3,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33BrFOOOO1CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s3;s4;s8;s8;s9s10;s9s11;s7;s4;s5s6s7;s2s15;s15;s17;s18;s1s19s20;s7;s10;s11;s12;s13;s14;s14;s14;s18;s19;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000189465 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H12BrFO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.0605031999998 0 1 AuxInfo=1/0/N:14,20,10,11,12,13,18,19,7,21,8,9,17,15,16,1,2,5,6,3,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33BrFOOOO1CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s3;s4;s8;s8;s9s10;s9s11;s7;s4;s5s6s7;s2s15;s15;s17;s18;s1s19s20;s7;s10;s11;s12;s13;s14;s14;s14;s18;s19;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18402.inp" -scrdir="/scratch/" chk=000189465-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189465 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 79 19 16 16 16 16 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 78.9183361 18.9984033 15.9949146 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 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 1 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 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| 0.000143 0.000041 0.110813 0.030035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.916085e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1508.5092951818 235 547 235 75 75 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 33 33 33 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 0 343.0605031999998 AuxInfo=1/0/N:14,20,10,11,12,13,18,19,7,21,8,9,17,15,16,1,2,5,6,3,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33BrFOOOO1CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s3;s4;s8;s8;s9s10;s9s11;s7;s4;s5s6s7;s2s15;s15;s17;s18;s1s19s20;s7;s10;s11;s12;s13;s14;s14;s14;s18;s19;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.324640 0.000000 10.652038 8.273708 0.000000 6.184201 2.727234 5.636325 0.000000 10.602107 9.610077 3.612973 7.299447 0.000000 10.343021 9.483731 2.937008 6.909498 2.330051 0.000000 11.114681 9.083634 1.465122 6.546945 2.406087 2.497314 0.000000 9.373726 6.873857 1.410324 4.232271 4.042178 3.458584 2.469196 0.000000 7.082412 4.110523 4.215368 1.426969 6.036223 5.590979 5.139358 2.808798 0.000000 8.442153 6.217197 2.505766 3.759968 3.670949 3.683849 2.917213 1.417208 2.440141 0.000000 9.255574 6.376248 2.381273 3.712019 5.416158 4.486755 3.730823 1.415774 2.433902 2.457896 0.000000 7.236367 4.835263 3.770490 2.479871 4.860709 4.828613 4.329043 2.444957 1.409257 1.413009 2.828840 0.000000 8.172652 5.047820 3.686829 2.418317 6.278814 5.459532 4.910876 2.444408 1.411542 2.835644 1.406680 2.454939 0.000000 12.619310 10.488411 2.398330 7.925299 3.272527 3.243474 1.535899 3.727042 6.507520 4.409208 4.759964 5.810379 6.077153 0.000000 4.786586 2.428114 6.533395 1.402320 7.651486 7.289468 7.300625 5.135965 2.449795 4.437137 4.787140 3.074394 3.567857 8.755081 0.000000 10.544665 9.288975 2.477414 6.772393 1.405089 1.243687 1.539028 3.096712 5.415796 3.170721 4.369972 4.473798 5.385339 2.516543 7.257010 0.000000 4.225087 1.400403 7.857722 2.399641 8.893222 8.669779 8.602072 6.450504 3.697685 5.700217 6.064014 4.295513 4.775138 10.062643 1.416991 8.591176 0.000000 4.249718 3.708122 6.489694 2.498849 7.166735 6.664170 7.136850 5.179767 2.962708 4.424998 5.011803 3.245065 4.011245 8.609100 1.414259 6.802683 2.429341 0.000000 2.918288 2.410950 8.946693 3.709727 9.618348 9.412981 9.600563 7.559182 4.902633 6.716230 7.255463 5.336707 6.006700 11.094600 2.469856 9.412392 1.402770 2.835541 0.000000 2.926911 4.204962 7.760917 3.771919 8.028496 7.582618 8.299335 6.497324 4.367278 5.660772 6.394178 4.521980 5.413521 9.782589 2.456713 7.794316 2.804564 1.413193 2.457685 0.000000 1.960279 3.690695 8.884601 4.224555 9.209607 8.909655 9.446434 7.559323 5.151209 6.679093 7.376993 5.408866 6.253343 10.949113 2.826312 9.037868 2.413648 2.437092 1.410579 1.409451 0.000000 11.009945 8.790524 2.123993 6.419962 2.428601 3.317917 1.106677 2.713750 5.079308 2.760111 4.047038 4.111026 5.063627 2.186637 7.179680 2.163443 8.391921 7.131685 9.402354 8.285288 9.335776 0.000000 8.773780 6.912214 2.807532 4.638136 2.802661 3.428582 2.630354 2.199784 3.423656 1.094276 3.459653 2.163314 3.929698 4.146563 5.148621 2.677211 6.348037 5.008550 7.253352 6.100319 7.125961 2.247862 0.000000 10.152793 7.201384 2.554823 4.598906 5.964868 4.796261 4.017967 2.165877 3.435121 3.438938 1.093580 3.922175 2.183832 4.732579 5.706617 4.777262 6.953639 5.930897 8.155335 7.296060 8.285450 4.500910 4.354030 0.000000 6.624348 4.571191 4.674161 2.730701 5.081536 5.384951 4.994715 3.438828 2.177589 2.177625 3.923383 1.094717 3.445574 6.511524 2.921682 4.977375 3.953025 3.040380 4.840071 4.114664 4.886410 4.626962 2.486291 5.016706 0.000000 8.310483 4.943777 4.564219 2.612871 7.335981 6.365459 5.878574 3.443954 2.168145 3.928965 2.183735 3.437398 1.093547 6.940336 3.766204 6.382143 4.809740 4.348546 6.051953 5.689919 6.406004 6.080092 5.022847 2.540059 4.336899 0.000000 12.841907 10.888231 2.635915 8.236802 3.774000 3.061792 2.176377 4.017827 6.811385 4.883447 4.866080 6.250774 6.232658 1.102559 9.043546 2.764936 10.400417 8.809421 11.409953 9.966855 11.194872 3.098236 4.754377 4.665686 7.028932 7.011840 0.000000 13.134888 11.213426 3.373211 8.714303 3.082161 3.585620 2.182013 4.603955 7.310830 5.054377 5.749605 6.463966 7.016825 1.103584 9.466896 2.763439 10.754186 9.260695 11.730463 10.364611 11.534287 2.532450 4.573364 5.801870 7.036639 7.929009 1.798983 0.000000 13.112964 10.544307 2.632128 8.037091 4.177949 4.233963 2.166790 3.924016 6.649651 4.723977 4.791799 6.066595 6.117268 1.102346 9.001413 3.473021 10.260639 9.021304 11.380890 10.268104 11.365583 2.513386 4.581753 4.652824 6.815962 6.909174 1.793188 1.794434 0.000000 5.100320 4.596629 5.643769 2.767955 6.317234 5.631971 6.279012 4.415108 2.687304 3.755963 4.338892 2.822576 3.562411 7.722189 2.174057 5.860028 3.424356 1.093680 3.929153 2.173578 3.427750 6.387652 4.343427 5.234527 2.854443 4.045262 7.855218 8.378125 8.199325 0.000000 3.049968 2.627604 9.936569 4.560945 10.610646 10.481804 10.590619 8.539305 5.835085 7.686666 8.204924 6.289254 6.919102 12.083867 3.449379 10.444594 2.161664 3.927932 1.092677 3.458456 2.197904 10.341845 8.208400 9.089784 5.751542 6.893783 12.430787 12.714319 12.331637 5.021539 0.000000 3.035124 5.297959 7.994623 4.667367 7.941472 7.408671 8.436557 6.835236 5.043656 6.012784 6.836565 5.050371 6.007245 9.890563 3.444378 7.743069 3.897565 2.175785 3.448017 1.093021 2.179877 8.500403 6.349077 7.705388 4.661537 6.341000 10.008673 10.417439 10.477725 2.500604 4.366213 0.000000 10.458428 9.979484 4.384150 7.722613 0.996103 2.423498 3.284175 4.731837 6.521361 4.285636 6.048322 5.343314 6.832903 4.066146 7.915849 1.978164 9.148428 7.266827 9.749542 7.986528 9.204032 3.413185 3.439400 6.611821 5.467130 7.874043 4.396379 3.809487 5.046845 6.397084 10.752045 7.767872 0.000000 C15H12BrFO4 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 0 343.0605031999998 AuxInfo=1/0/N:14,20,10,11,12,13,18,19,7,21,8,9,17,15,16,1,2,5,6,3,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33BrFOOOO1CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s3;s4;s8;s8;s9s10;s9s11;s7;s4;s5s6s7;s2s15;s15;s17;s18;s1s19s20;s7;s10;s11;s12;s13;s14;s14;s14;s18;s19;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4786834 0.0789851 0.0704639 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11175 NPrTT= 57415 LenC2= 9348 LenP2D= 29795. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 5.48D-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= 229 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -991.360814043067 -991.315280736512 0.045533306555 -991.561605553109 -0.246324816597 -991.523701829159 0.037903723950 -991.673031055942 -0.149329226783 -991.694973619062 -0.021942563119 -991.696198053495 -0.001224434433 -991.696542857227 -0.000344803732 -991.696571960910 -0.000029103683 -991.696575151454 -0.000003190544 -991.696575473549 -0.000000322095 -991.696575502164 -0.000000028615 -991.696575507881 -0.000000005718 -991.696575508236 -0.000000000355 -991.696575508274 -0.000000000038 -991.696575508258 0.000000000016 -991.696575508 16 9.782591401692e+02 -5.331537794650e+03 1.853072783791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=391249820. IVT= 187495 IEndB= 187495 NGot= 402653184 MDV= 17975375 LenX= 17975375 LenY= 17919709 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652615 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=391072444. 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. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 101 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 5.04D+02 8.40D+00. AX will form 101 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.14D+02 3.24D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 9.87D-01 1.00D-01. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 7.74D-04 2.53D-03. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 86 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.37D-07 2.92D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 15 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.42D-11 3.76D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 3.19D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 502 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.517 17.253 177.290 -10.189 -5.103 121.254 459.024 29.823 343.669 -31.924 -10.145 247.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2422.900S 2017-10-24T13:46:51.000+02:00 -24.28444 -18.83430 -18.81843 -18.80992 -18.79102 -10.05829 -10.00608 -9.99633 -9.99369 -9.98042 -9.97793 -9.97509 -9.93759 -9.93475 -9.93407 -9.92840 -9.92734 -9.92436 -9.92141 -9.91391 -1.11503 -1.04005 -1.00074 -0.98798 -0.96060 -0.81756 -0.79675 -0.76081 -0.74306 -0.70714 -0.70361 -0.69688 -0.66636 -0.63426 -0.59965 -0.58582 -0.57857 -0.55614 -0.53851 -0.51565 -0.49612 -0.48721 -0.47477 -0.46616 -0.45298 -0.43627 -0.42992 -0.42872 -0.41654 -0.41413 -0.40941 -0.39595 -0.39474 -0.37758 -0.37399 -0.37187 -0.36505 -0.36101 -0.35812 -0.35318 -0.34700 -0.34057 -0.33151 -0.32254 -0.31972 -0.30065 -0.29944 -0.28874 -0.26648 -0.26209 -0.25432 -0.24741 -0.24432 -0.22003 -0.19786 -0.07950 -0.06485 -0.05663 -0.05508 -0.05179 -0.03787 0.01361 0.01849 0.04090 0.04675 0.04882 0.05438 0.07252 0.07908 0.08763 0.08949 0.09834 0.10646 0.11601 0.11695 0.13024 0.13677 0.13830 0.14189 0.14629 0.15348 0.15905 0.16450 0.16672 0.17657 0.19468 0.19713 0.20059 0.20914 0.22547 0.23114 0.24130 0.24659 0.25575 0.26708 0.27142 0.27994 0.28851 0.29426 0.30085 0.30446 0.31277 0.32301 0.33092 0.33575 0.33956 0.34211 0.34736 0.35076 0.36015 0.36441 0.36900 0.36962 0.37552 0.37868 0.38386 0.38681 0.39037 0.39841 0.40250 0.40439 0.41051 0.41598 0.42344 0.43042 0.43528 0.45122 0.45451 0.45931 0.46240 0.46657 0.47878 0.50960 0.51335 0.53487 0.54003 0.55677 0.57530 0.58813 0.59445 0.60541 0.60856 0.61798 0.63651 0.64220 0.64620 0.65455 0.69591 0.70272 0.72329 0.74161 0.76212 0.77286 0.78762 0.81818 0.83745 0.84129 0.85249 0.86464 0.88975 0.89459 0.90187 0.91070 0.91975 0.93171 0.94126 0.95652 0.96038 0.98887 0.99623 1.00406 1.01280 1.03177 1.04668 1.05675 1.07616 1.08505 1.12943 1.15594 1.16070 1.17934 1.20842 1.21309 1.25188 1.26780 1.28719 1.34865 1.41078 1.46745 1.60624 1.69781 1.77983 1.83403 1.92737 7.46055 22.23030 22.27998 22.37567 22.48053 22.50037 22.52975 22.54994 22.55891 22.59657 22.60577 22.61257 22.64538 22.69195 22.74340 22.75898 41.43758 41.51618 41.55045 41.57116 52.98158 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 Br F O O O O 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 0.019142 -0.178256 -0.265342 -0.279390 -0.421652 -0.192796 -0.066999 0.379373 0.322246 -0.319594 -0.361452 -0.376224 -0.352682 -0.709838 0.188144 0.163125 0.209440 -0.298401 -0.284430 -0.182548 -0.203451 0.245657 0.258288 0.258722 0.266026 0.263982 0.249162 0.226264 0.246119 0.280189 0.279889 0.253081 0.384206 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 Br F O O O O C C C C C C C C C C C C C C C 0.019142 -0.178256 -0.265342 -0.279390 -0.037446 -0.192796 0.178658 0.379373 0.322246 -0.061306 -0.102730 -0.110198 -0.088700 0.011707 0.188144 0.163125 0.209440 -0.018212 -0.004541 0.070533 -0.203451 0.00000 1.46826722e+00 -9.90349371e-01 5.40189824e-01 2.99517449e+02 1.72530169e+01 1.77290416e+02 -1.01891458e+01 -5.10341882e+00 1.21253562e+02 -6.6394 -3.6981 -2.2396 -0.0006 -0.0005 -0.0004 10.1262 19.6612 24.7485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0967 19.6062 24.7415 28.8449 54.1751 65.2649 91.6771 117.6601 144.3968 168.6661 195.4730 199.8369 213.1567 223.7972 251.7223 273.9876 286.0343 315.6088 331.6191 370.7147 390.1283 418.8489 444.1204 470.6061 485.5516 499.4950 524.0468 563.6302 586.0479 605.5332 611.7704 619.1119 640.7226 688.3405 700.2146 708.7676 732.7953 763.2725 781.8840 804.8760 816.6201 821.5263 837.8541 854.7573 865.3641 924.4767 935.5340 946.4264 959.1712 998.6567 1018.3018 1034.0772 1061.1910 1087.2595 1103.8150 1109.7708 1134.1805 1158.2772 1177.8200 1180.4516 1213.9579 1237.8755 1239.9763 1254.9703 1293.8544 1311.9709 1340.2918 1361.9626 1377.1610 1390.0021 1396.4567 1419.5089 1462.0029 1470.0681 1474.9003 1485.3962 1579.5177 1591.7468 1602.1476 1616.8086 1683.0878 3005.1363 3013.6137 3109.8758 3117.7735 3146.6818 3160.8147 3162.2986 3165.8391 3180.3425 3182.0134 3186.3914 3510.3946 5.9000 8.6208 10.1878 6.9000 8.4734 4.1092 5.8309 6.5358 6.2609 7.2516 8.6304 6.6166 1.2752 2.6971 7.0513 5.2291 6.5772 6.1004 6.6464 6.3010 5.8144 3.0587 3.2378 5.0606 5.6618 4.6056 3.6517 5.0675 3.7985 5.3084 2.0988 2.9885 5.8790 4.4189 4.1123 4.2000 4.6629 3.6503 3.5466 1.3655 1.3266 5.6044 1.6441 1.4352 7.3652 2.9932 1.3415 1.3232 1.3400 2.7514 2.6740 2.3702 1.9535 2.0023 2.7507 1.3288 2.1628 1.7203 2.0411 1.5034 3.5313 1.5688 1.6734 2.7325 1.3034 1.3039 1.5705 6.7988 6.8987 1.2254 4.3750 3.7595 1.0463 2.9445 1.0538 2.4875 8.1150 7.6207 8.2607 6.5941 8.9638 1.0347 1.0849 1.1003 1.1016 1.0879 1.0886 1.0886 1.0964 1.0965 1.0977 1.0936 1.0642 0.0002 0.0020 0.0037 0.0034 0.0147 0.0103 0.0289 0.0533 0.0769 0.1215 0.1943 0.1557 0.0341 0.0796 0.2632 0.2313 0.3170 0.3580 0.4306 0.5102 0.5214 0.3162 0.3763 0.6603 0.7865 0.6770 0.5909 0.9485 0.7687 1.1468 0.4628 0.6749 1.4220 1.2336 1.1880 1.2431 1.4753 1.2530 1.2775 0.5212 0.5212 2.2285 0.6800 0.6178 3.2496 1.5072 0.6918 0.6983 0.7264 1.6167 1.6337 1.4933 1.2961 1.3946 1.9746 0.9642 1.6392 1.3598 1.6683 1.2343 3.0662 1.4163 1.5160 2.5356 1.2856 1.3224 1.6622 7.4304 7.7088 1.3950 5.0267 4.4633 1.3177 3.7492 1.3506 3.2337 11.9285 11.3760 12.4932 10.1560 14.9609 5.5055 5.8052 6.2697 6.3090 6.3464 6.4077 6.4137 6.4745 6.5341 6.5485 6.5422 7.7263 1.4668 0.1909 1.7270 0.2839 0.4006 0.2971 0.9522 0.4037 0.9780 0.2698 1.2473 0.8053 0.3471 0.7657 1.8454 3.3866 1.8499 2.0946 1.0042 2.9499 3.6500 0.6234 9.3984 7.7964 13.4815 12.3303 21.5241 12.2922 16.9281 12.9342 59.1707 74.7396 2.9815 18.7548 1.3232 43.1292 6.9704 12.4226 15.7037 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