Gaussian 09 GINC-KIMIK2026 CBGUSER 000270692 EM64L-G09RevD.01 16-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 397.9846999999998 0 1 AuxInfo=1/0/N:21,20,17,13,11,6,14,15,7,9,10,8,18,12,16,19,2,1,5,4,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:34BrBrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s7;s1s8;s9;s10;s11;s5s12;s13s15;s2s14s16;s3s4s15;s3;s20;s6;s6;s11;s13;s14;s17;s5;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30224.inp" -scrdir="/scratch/" chk=000270692.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 000270692 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 79 79 16 16 14 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 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 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 3 3 0 0 2 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 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 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 20 20 20 21 21 21 12 18 19 20 19 16 28 29 7 8 22 23 9 11 10 12 10 13 14 15 24 16 17 25 18 26 17 19 18 27 21 30 31 32 33 34 1.8866 1.893 1.3768 1.4712 1.2128 1.3725 1.0082 1.0087 1.5103 1.5076 1.1092 1.1092 1.4339 1.3805 1.4322 1.3788 1.4641 1.3885 1.3911 1.4127 1.0917 1.4258 1.4036 1.0873 1.3944 1.092 1.4007 1.4808 1.4189 1.0946 1.5133 1.1037 1.1037 1.0966 1.0987 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 16 16 28 7 7 7 8 8 22 6 6 9 6 6 10 7 7 10 8 8 9 7 7 15 1 1 8 9 9 17 10 10 18 11 11 17 5 5 12 13 13 15 2 2 14 3 3 4 3 3 3 21 21 30 20 20 20 32 32 33 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 28 29 29 8 22 23 22 23 23 9 11 11 10 12 12 10 13 13 9 14 14 15 24 24 8 16 16 17 25 25 18 26 26 17 19 19 12 18 18 15 27 27 14 16 16 4 15 15 21 30 31 30 31 31 32 33 34 33 34 34 116.4207 122.0062 122.0886 115.9051 102.8798 112.2856 112.2874 111.7399 111.7403 106.0687 110.1653 129.0375 120.7973 110.5277 129.0349 120.4374 108.3746 120.6663 130.9591 108.0526 120.7622 131.1852 118.1508 122.0524 119.7967 122.757 117.5198 119.7232 118.4903 121.1661 120.3436 118.4239 120.8087 120.7674 121.1852 120.8598 117.955 120.4523 121.026 118.5216 120.7101 119.9525 119.3375 121.4952 116.3731 122.1317 120.8479 110.9964 128.1556 103.7971 107.6043 107.6439 113.7059 113.7056 109.8594 111.1703 111.4056 111.4063 107.9724 107.9727 106.7124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 19 28 28 29 29 8 8 22 22 23 23 7 7 22 22 23 23 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 7 7 13 13 7 7 10 10 8 8 9 9 7 7 24 24 1 1 8 8 9 9 25 25 10 10 26 26 11 11 19 19 11 11 17 17 5 5 12 12 3 3 3 30 30 30 31 31 31 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 19 19 20 20 20 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 21 4 15 21 30 31 12 18 12 18 9 11 9 11 9 11 10 12 10 12 10 12 10 13 10 13 15 24 15 24 9 14 9 14 1 16 1 16 8 14 8 14 17 25 17 25 18 26 18 26 17 19 17 19 5 18 5 18 15 27 15 27 2 16 2 16 13 27 13 27 3 4 3 4 2 14 2 14 32 33 34 32 33 34 32 33 34 -0.0097 179.9948 179.6828 -59.5035 58.8506 -0.0146 179.9888 -179.9887 0.0147 0.0005 -179.9966 120.2878 -59.7093 -120.2883 59.7146 -0.0004 179.9994 -120.6627 59.3371 120.6642 -59.3359 -0.0003 -179.9985 179.997 -0.0012 179.9963 -0.0019 -0.0005 -179.9987 0.0003 -179.9997 -179.9996 0.0004 0.0005 179.9998 -179.9997 -0.0003 0.0 180.0 179.998 -0.0021 0.0019 -179.9957 -179.9959 0.0066 -0.0005 179.9997 179.9996 -0.0002 0.0015 179.9995 179.9997 -0.0023 0.0029 179.9996 -179.9965 0.0003 -0.0009 -179.9993 179.9967 -0.0017 179.9998 0.0004 -0.0004 -179.9998 -0.0008 179.9976 -179.9989 -0.0005 -0.0006 -179.9956 179.9975 0.0025 -0.0031 179.9964 -179.9998 -0.0003 179.9825 -59.5386 59.5025 63.3699 -176.1511 -57.1101 -63.3576 57.1214 176.1624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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 34 34 34 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= 11325 NPrTT= 57066 LenC2= 9661 LenP2D= 30970. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 238 RedAO= T EigKep= 1.84D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00590 0.00749 0.00916 0.01020 0.01331 0.01345 0.01515 0.01576 0.01693 0.01716 0.01802 0.01849 0.01960 0.01997 0.01998 0.02030 0.02056 0.02056 0.02060 0.02089 0.02141 0.02154 0.02169 0.02180 0.02186 0.04886 0.05404 0.05627 0.05664 0.05829 0.07099 0.08527 0.09313 0.11124 0.13100 0.13496 0.15970 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16081 0.17786 0.18749 0.22143 0.22377 0.22518 0.23454 0.23688 0.23883 0.24664 0.24710 0.25000 0.25000 0.25000 0.25000 0.25000 0.25033 0.26128 0.27446 0.30306 0.30710 0.31267 0.32680 0.32683 0.33279 0.33287 0.33828 0.33850 0.34028 0.34171 0.34293 0.34590 0.34624 0.35123 0.35499 0.35749 0.36141 0.38968 0.40566 0.41489 0.43052 0.44063 0.44523 0.45002 0.46168 0.46252 0.46514 0.46790 0.48225 0.49138 0.49933 0.50873 0.92357 RFO step: Lambda=-3.17973003D-07. 1 2 0.00079639 0.00000054 0.00000018 0.00000009 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 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 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 3.72175 3.72165 2.64941 2.82079 2.37816 2.60907 1.92227 1.92257 2.88069 2.87253 2.09287 2.09288 2.70470 2.64493 2.70341 2.63588 2.77572 2.67290 2.66754 2.69110 2.06677 2.71010 2.66098 2.06981 2.65076 2.06602 2.68845 2.81147 2.71010 2.06910 2.88252 2.08858 2.08853 2.08881 2.08537 2.08532 2.01742 2.09645 2.09685 2.08988 1.79384 1.96140 1.96117 1.94759 1.94765 1.85489 1.91995 2.25561 2.10762 1.92210 2.27169 2.08939 1.89391 2.10174 2.28754 1.89497 2.09999 2.28822 2.07474 2.12823 2.08021 2.08254 2.06898 2.13167 2.07341 2.11308 2.09670 2.06926 2.11877 2.09515 2.09944 2.12973 2.05401 2.13016 2.13034 2.02269 2.10942 2.11386 2.05991 2.06741 2.06241 2.15337 2.13610 1.95848 2.18860 1.86462 1.89114 1.89183 1.96479 1.96468 1.88437 1.91474 1.93678 1.93671 1.89053 1.89067 1.89317 -0.00101 3.13997 3.13741 -1.02468 1.01605 0.00033 -3.14125 -3.14094 0.00068 -0.00023 3.14081 2.09580 -1.04634 -2.09620 1.04484 0.00017 -3.14129 -2.10537 1.03635 2.10547 -1.03599 0.00020 -3.14147 -3.14089 0.00062 -3.14120 0.00009 -0.00021 3.14108 -0.00006 -3.14121 3.14142 0.00026 -0.00053 3.14127 3.14120 -0.00018 -0.00009 3.14100 -3.14159 -0.00049 -0.00052 3.14099 3.14097 -0.00071 -0.00011 3.14134 -3.14115 0.00030 -0.00027 3.14110 -3.14157 -0.00020 0.00018 -3.14143 3.14157 -0.00004 0.00004 3.14157 -3.14147 0.00006 -3.14145 -0.00013 0.00028 -3.14158 0.00036 -3.14117 -3.14102 0.00063 -0.00009 3.14087 3.14129 -0.00094 -0.00009 -3.14141 3.14152 0.00020 3.13959 -1.05517 1.05104 1.06576 -3.12900 -1.02279 -1.06899 1.01944 3.12564 0.00003 0.00003 -0.00019 0.00003 -0.00012 -0.00007 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00007 -0.00004 0.00000 0.00000 -0.00004 0.00004 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00012 0.00011 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00012 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00009 0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00010 0.00012 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00002 -0.00005 0.00007 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00007 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00014 -0.00010 0.00011 0.00007 0.00002 0.00004 0.00001 0.00001 0.00002 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00007 0.00002 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0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00005 0.00005 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00111 0.00101 -0.00111 0.00101 0.00000 -0.00002 0.00002 0.00000 -0.00016 -0.00002 -0.00028 -0.00015 -0.00001 -0.00027 -0.00017 -0.00002 -0.00028 3.72187 3.72177 2.64905 2.82084 2.37804 2.60892 1.92231 1.92257 2.88063 2.87246 2.09289 2.09290 2.70471 2.64496 2.70356 2.63578 2.77573 2.67289 2.66747 2.69117 2.06673 2.71002 2.66097 2.06983 2.65074 2.06605 2.68848 2.81176 2.71030 2.06910 2.88248 2.08856 2.08851 2.08882 2.08538 2.08534 2.01781 2.09652 2.09696 2.08971 1.79389 1.96139 1.96117 1.94761 1.94767 1.85481 1.91996 2.25560 2.10763 1.92209 2.27179 2.08930 1.89392 2.10173 2.28754 1.89493 2.09999 2.28826 2.07477 2.12812 2.08029 2.08273 2.06864 2.13181 2.07339 2.11296 2.09684 2.06933 2.11865 2.09521 2.09934 2.12987 2.05398 2.12981 2.13075 2.02262 2.10951 2.11389 2.05978 2.06742 2.06245 2.15331 2.13593 1.95873 2.18853 1.86468 1.89112 1.89182 1.96476 1.96464 1.88442 1.91519 1.93673 1.93663 1.89044 1.89057 1.89303 -0.00204 3.14098 3.13755 -1.02455 1.01620 0.00033 -3.14122 -3.14095 0.00068 -0.00025 3.14079 2.09582 -1.04632 -2.09629 1.04475 0.00019 -3.14126 -2.10538 1.03635 2.10553 -1.03592 0.00023 -3.14146 -3.14087 0.00063 -3.14124 0.00009 -0.00025 3.14109 -0.00006 -3.14121 3.14141 0.00025 -0.00053 3.14125 3.14122 -0.00019 -0.00011 3.14098 -3.14159 -0.00050 -0.00052 3.14100 3.14095 -0.00072 -0.00009 3.14134 -3.14113 0.00030 -0.00022 3.14116 -3.14156 -0.00018 0.00019 -3.14144 -3.14159 -0.00003 0.00005 3.14155 -3.14146 0.00004 -3.14149 -0.00014 0.00027 -3.14157 0.00032 -3.14119 -3.14106 0.00062 -0.00120 -3.14131 3.14018 0.00007 -0.00008 -3.14143 3.14155 0.00020 3.13943 -1.05519 1.05075 1.06561 -3.12901 -1.02306 -1.06915 1.01942 3.12536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000031 0.003363 0.000796 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.279208e-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 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 20 20 20 21 21 21 12 18 19 20 19 16 28 29 7 8 22 23 9 11 10 12 10 13 14 15 24 16 17 25 18 26 17 19 18 27 21 30 31 32 33 34 1.9695 1.9694 1.402 1.4927 1.2585 1.3807 1.0172 1.0174 1.5244 1.5201 1.1075 1.1075 1.4313 1.3996 1.4306 1.3948 1.4688 1.4144 1.4116 1.4241 1.0937 1.4341 1.4081 1.0953 1.4027 1.0933 1.4227 1.4878 1.4341 1.0949 1.5254 1.1052 1.1052 1.1053 1.1035 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 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 19 16 16 28 7 7 7 8 8 22 6 6 9 6 6 10 7 7 10 8 8 9 7 7 15 1 1 8 9 9 17 10 10 18 11 11 17 5 5 12 13 13 15 2 2 14 3 3 4 3 3 3 21 21 30 20 20 20 32 32 33 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 28 29 29 8 22 23 22 23 23 9 11 11 10 12 12 10 13 13 9 14 14 15 24 24 8 16 16 17 25 25 18 26 26 17 19 19 12 18 18 15 27 27 14 16 16 4 15 15 21 30 31 30 31 31 32 33 34 33 34 34 115.5897 120.1178 120.1406 119.7416 102.7795 112.3799 112.3667 111.5886 111.5918 106.2773 110.0053 129.2371 120.7576 110.1284 130.1583 119.7133 108.5128 120.4209 131.0663 108.574 120.3207 131.1053 118.874 121.9388 119.1872 119.3206 118.5438 122.1356 118.7977 121.0704 120.132 118.56 121.3965 120.0435 120.2892 122.0245 117.6863 122.049 122.0595 115.8915 120.8606 121.1152 118.0241 118.4537 118.1674 123.3789 122.3894 112.2129 125.3977 106.8346 108.3546 108.394 112.574 112.5679 107.9664 109.7066 110.9692 110.9652 108.3194 108.3275 108.4709 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 20 20 19 19 19 28 28 29 29 8 8 22 22 23 23 7 7 22 22 23 23 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 7 7 13 13 7 7 10 10 8 8 9 9 7 7 24 24 1 1 8 8 9 9 25 25 10 10 26 26 11 11 19 19 11 11 17 17 5 5 12 12 3 3 3 30 30 30 31 31 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 19 19 20 20 20 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 4 15 21 30 31 12 18 12 18 9 11 9 11 9 11 10 12 10 12 10 12 10 13 10 13 15 24 15 24 9 14 9 14 1 16 1 16 8 14 8 14 17 25 17 25 18 26 18 26 17 19 17 19 5 18 5 18 15 27 15 27 2 16 2 16 13 27 13 27 3 4 3 4 2 14 2 14 32 33 34 32 33 34 32 33 -0.0577 179.9073 179.7601 -58.7096 58.2151 0.0187 -179.9801 -179.9624 0.0388 -0.0129 179.9554 120.0806 -59.951 -120.1037 59.8647 0.0097 -179.9828 -120.629 59.3784 120.6344 -59.3581 0.0116 -179.9932 -179.9599 0.0353 -179.9774 0.0053 -0.012 179.9707 -0.0033 -179.9783 179.9901 0.0151 -0.0305 179.9814 179.9776 -0.0106 -0.0051 179.9662 -179.9996 -0.0283 -0.0299 179.9654 179.964 -0.0406 -0.0063 179.9857 -179.9749 0.0171 -0.0156 179.9719 -179.9988 -0.0113 0.0105 -179.9906 -180.0012 -0.0024 0.0023 179.999 -179.9931 0.0036 -179.9917 -0.0073 0.0162 -179.9994 0.0207 -179.9761 -179.9673 0.0359 -0.0053 -180.0416 179.9825 -0.0537 -0.0051 -179.9896 179.996 0.0116 179.8853 -60.4569 60.2199 61.0637 -179.2784 -58.6017 -61.2484 58.4094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 397.9846999999998 AuxInfo=1/0/N:21,20,17,13,11,6,14,15,7,9,10,8,18,12,16,19,2,1,5,4,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:34BrBrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s7;s1s8;s9;s10;s11;s5s12;s13s15;s2s14s16;s3s4s15;s3;s20;s6;s6;s11;s13;s14;s17;s5;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.639214 0.000000 8.451011 10.427773 0.000000 9.612661 10.357570 2.253659 0.000000 3.032930 3.012428 10.087968 10.667255 0.000000 3.374794 6.172097 5.178633 6.239182 5.031496 0.000000 4.827435 6.506602 4.080055 4.816127 6.026303 1.510318 0.000000 2.876703 4.678653 6.408973 7.113400 3.679009 1.507642 2.359909 0.000000 5.199648 5.477496 4.955632 5.078085 5.623618 2.414628 1.433945 2.343968 0.000000 4.210317 4.162545 6.302870 6.542147 4.183689 2.416278 2.350167 1.432172 1.464072 0.000000 5.979041 7.820487 2.699710 3.663745 7.396392 2.610245 1.380534 3.719927 2.447284 3.661153 0.000000 1.886615 4.164388 7.720650 8.491802 2.429009 2.606237 3.718477 1.378810 3.652321 2.439872 5.054844 0.000000 6.577929 6.062262 4.792818 4.302918 6.745655 3.730045 2.452572 3.708201 1.388495 2.595492 2.848978 4.966661 0.000000 4.727771 2.878507 7.554297 7.534225 3.712148 3.733552 3.717289 2.454446 2.600183 1.391102 4.979041 2.842194 3.290292 0.000000 7.213564 8.228696 2.355718 2.425382 8.279060 3.852242 2.396212 4.691738 2.781252 4.223829 1.412693 6.069226 2.437190 5.353891 0.000000 2.842150 2.825455 8.802535 9.306668 1.372501 3.875181 4.724368 2.425545 4.253109 2.811250 6.103287 1.425755 5.379524 2.462110 6.929720 0.000000 7.466099 7.464705 3.644802 2.900537 8.001675 4.283259 2.789371 4.688711 2.399398 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0.18887 0.49114 0.19074 0.51383 0.25887 0.51375 0.25882 0.51130 0.27581 0.51078 0.25872 0.51080 0.25876 -2.2395 2.8621 -0.0647 3.6347 -120.1309 -135.1717 -143.9615 7.5671 -0.6765 -0.6446 12.9571 -2.0837 -10.8735 7.5671 -0.6765 -0.6446 135.2653 -41.1160 18.0726 51.7029 104.8005 3.3559 94.5099 -10.8359 6.7673 -1.1436 -10925.3875 -2451.7579 -195.7762 135.9678 77.0839 -38.5814 42.9498 120.3143 50.4804 -2551.1250 -2206.0472 -475.8229 4.6198 40.8480 -13.0147 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 0 397.9846999999998 AuxInfo=1/0/N:21,20,17,13,11,6,14,15,7,9,10,8,18,12,16,19,2,1,5,4,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:34BrBrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s7;s1s8;s9;s10;s11;s5s12;s13s15;s2s14s16;s3s4s15;s3;s20;s6;s6;s11;s13;s14;s17;s5;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.856132 0.000000 8.555285 10.575421 0.000000 9.701303 10.395632 2.332299 0.000000 3.157853 3.147952 10.263200 10.780503 0.000000 3.385457 6.275418 5.285747 6.316737 5.104342 0.000000 4.858502 6.585357 4.173836 4.872500 6.105965 1.524397 0.000000 2.918027 4.773844 6.523022 7.179643 3.740269 1.520075 2.378979 0.000000 5.243691 5.534112 5.042474 5.110400 5.694256 2.421803 1.431263 2.354302 0.000000 4.263146 4.233743 6.398349 6.579104 4.247538 2.419477 2.353946 1.430584 1.468848 0.000000 6.018857 7.908534 2.774434 3.717432 7.495900 2.642328 1.399635 3.758602 2.460984 3.683361 0.000000 1.969466 4.254292 7.858825 8.574459 2.462582 2.644041 3.757141 1.394845 3.672450 2.443417 5.115418 0.000000 6.649557 6.102305 4.861314 4.295053 6.833883 3.762602 2.469674 3.743281 1.414438 2.624467 2.863296 5.007431 0.000000 4.804048 2.911811 7.664007 7.570649 3.757455 3.756221 3.740410 2.465390 2.622301 1.411601 5.018665 2.834594 3.326089 0.000000 7.276008 8.312236 2.399207 2.442589 8.393483 3.899449 2.431441 4.746939 2.819307 4.267359 1.424071 6.141284 2.462112 5.411676 0.000000 2.938489 2.932881 8.966190 9.409308 1.380659 3.936119 4.793827 2.475964 4.315530 2.866911 6.192043 1.434122 5.459967 2.497578 7.034929 0.000000 7.535204 7.510210 3.703788 2.887239 8.098733 4.325529 2.817478 4.732707 2.429474 3.851196 2.468932 6.088159 1.408128 4.711393 1.422668 6.718096 0.000000 4.257993 1.969413 8.817023 8.901713 2.462710 4.308743 4.721379 2.804431 3.841844 2.419407 6.087077 2.430971 4.705378 1.402724 6.661088 1.434125 6.071296 0.000000 8.565582 9.777684 1.402009 1.258466 9.858294 5.184819 3.811918 6.175962 4.305907 5.754855 2.547239 7.564307 3.798133 6.886307 1.487766 8.507239 2.490843 8.147684 0.000000 9.960691 12.038170 1.492699 2.735603 11.750907 6.744649 5.666340 8.010723 6.504823 7.880779 4.266797 9.338018 6.204636 9.126651 3.771742 10.457955 4.937548 10.300168 2.449820 0.000000 10.041097 12.816363 2.423577 4.228760 12.171369 7.069874 6.261879 8.475320 7.324638 8.589834 4.908033 9.713697 7.270716 9.920947 4.811989 10.951278 6.124997 10.982437 3.724846 1.525366 0.000000 3.322969 6.824203 5.426358 6.665070 5.396144 1.107498 2.199077 2.185410 3.189180 3.182757 3.021402 3.011824 4.460760 4.447525 4.335628 4.352148 4.907450 4.879017 5.494937 6.826176 7.006025 0.000000 3.323222 6.823965 5.424929 6.664262 5.395969 1.107506 2.198919 2.185457 3.189208 3.182830 3.020720 3.011767 4.460788 4.447417 4.334958 4.351982 4.907161 4.878798 5.493879 6.825169 7.003157 1.772201 0.000000 6.152374 8.766032 2.408104 4.020698 8.033293 2.953259 2.185113 4.324210 3.464423 4.538246 1.093688 5.585074 3.956705 5.923691 2.177888 6.800144 3.452851 6.880223 2.763414 3.816914 4.151417 3.083708 3.082650 0.000000 7.188889 5.653015 5.833942 4.950775 6.891293 4.611825 3.468883 4.283115 2.190750 2.949504 3.958578 5.389762 1.095294 3.167543 3.453455 5.563163 2.175076 4.563577 4.665577 7.109954 8.256292 5.327953 5.328227 5.051929 0.000000 5.897247 2.993213 7.882622 7.458100 4.629336 4.608925 4.284830 3.465394 2.951954 2.189950 5.410719 3.927781 3.172639 1.093292 5.524687 3.478406 4.573767 2.167608 6.941304 9.295616 10.229044 5.320312 5.320161 6.409685 2.661385 0.000000 8.608668 8.144035 4.029842 2.531397 9.016586 5.420212 3.911750 5.773967 3.433588 4.788349 3.445908 7.105863 2.185210 5.476946 2.164853 7.640509 1.094920 6.870576 2.651688 5.022120 6.372117 5.985308 5.985071 4.334195 2.523789 5.154138 0.000000 2.654714 4.156885 10.512292 11.230397 1.017223 5.244842 6.430386 4.061004 6.229338 4.842946 7.783647 2.673246 7.466381 4.578978 8.805063 2.085761 8.658220 3.380103 10.236190 11.983256 12.280299 5.411786 5.411559 8.197023 7.636761 5.522944 9.628148 0.000000 4.167158 2.643318 11.049266 11.413777 1.017380 5.990987 6.875651 4.558574 6.303384 4.834717 8.274834 3.380306 7.323323 4.071749 9.075019 2.086121 8.650191 2.673886 10.555849 12.541489 13.031732 6.321098 6.321048 8.881793 7.237075 4.768771 9.504278 1.759719 0.000000 10.506792 12.325275 2.118653 2.676289 12.182939 7.258538 6.111302 8.460798 6.835972 8.238131 4.740093 9.803512 6.410419 9.430525 4.081117 10.873175 5.098255 10.642481 2.702928 1.105226 2.200592 7.267596 7.482236 4.408535 7.245856 9.528720 5.041967 12.454623 12.943984 0.000000 10.511492 12.325243 2.119143 2.669336 12.185380 7.262321 6.113708 8.463519 6.836641 8.239294 4.742433 9.806539 6.409178 9.430786 4.080528 10.875298 5.096017 10.643338 2.699926 1.105202 2.200497 7.486870 7.272015 4.412578 7.243816 9.527855 5.037804 12.457763 12.945977 1.787893 0.000000 11.123460 13.891675 3.395346 4.864062 13.276707 8.174981 7.353293 9.579313 8.382892 9.671568 5.988234 10.818878 8.254014 10.989990 5.792793 12.055261 7.047877 12.071016 4.583257 2.164633 1.105349 8.096949 8.094941 5.255124 9.206404 11.264864 7.184914 13.381840 14.136294 2.547569 2.548642 0.000000 9.642804 12.658490 2.680649 4.655075 11.871305 6.795109 6.111248 8.228450 7.246833 8.441294 4.823831 9.418093 7.316113 9.794021 4.913583 10.688015 6.263230 10.795772 4.006834 2.179288 1.103529 6.803708 6.562219 3.985306 8.330833 10.165408 6.611526 11.935424 12.752517 3.115017 2.549108 1.790632 0.000000 9.634558 12.656000 2.678604 4.658610 11.865893 6.788078 6.106146 8.222786 7.243795 8.437573 4.818948 9.411995 7.315239 9.791288 4.912170 10.683012 6.263403 10.792290 4.007607 2.179219 1.103504 6.558122 6.791802 3.977907 8.330798 10.163954 6.613511 11.929150 12.747647 2.550320 3.114869 1.790704 1.790843 0.000000 0.3111768 0.0817613 0.0648286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11325 NPrTT= 57066 LenC2= 9601 LenP2D= 30665. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 238 RedAO= T EigKep= 1.96D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -848.070007057383 -848.096958453418 -0.026951396035 -848.307871700824 -0.210913247406 -847.467949966333 0.839921734491 -848.325353020250 -0.857403053918 -848.417243244588 -0.091890224337 -848.419006656118 -0.001763411530 -848.419156581261 -0.000149925143 -848.419204053988 -0.000047472726 -848.419207728525 -0.000003674537 -848.419207818772 -0.000000090247 -848.419207844231 -0.000000025459 -848.419207848353 -0.000000004122 -848.419207848747 -0.000000000394 -848.419207848780 -0.000000000034 -848.419207848754 0.000000000026 -848.419207849 16 8.275393205234e+02 -4.878170111584e+03 1.746373564382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476707. IVT= 191406 IEndB= 191406 NGot= 939524096 MDV= 534873230 LenX= 534873230 LenY= 534816145 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.81103263e-01 1.12602494e+00 -2.54562061e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 8 8 7 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 0.001045359 0.029590346 -0.001155602 -0.018175435 -0.022400424 0.001214609 -0.006534597 0.017944294 -0.000561007 0.034960420 -0.060422073 0.001610261 -0.010003933 0.003434640 0.000077040 0.001319853 0.006599851 -0.000270354 -0.009806646 -0.003228637 0.000341157 0.008522553 -0.002290664 -0.000084600 -0.008735581 0.015596353 -0.000430837 0.010271673 0.011904913 -0.000655115 0.005056502 0.006015060 -0.000322192 -0.005058363 -0.022023889 0.000942636 0.005517439 -0.011382933 0.000316915 -0.002940490 -0.012474460 0.000542880 0.011253686 0.001413398 -0.000265213 -0.006384951 0.006157104 -0.000106134 -0.002535963 -0.014197625 0.000581656 0.010653563 0.009958125 -0.000599465 -0.033207963 0.038533402 -0.000820152 -0.002188253 0.000953572 -0.000026841 0.004772277 0.006842186 -0.000389338 -0.000152338 -0.000250227 -0.000658239 -0.000101651 -0.000202279 0.000671789 0.000880441 0.000130323 -0.000031698 -0.002097392 -0.005014888 0.000250010 -0.001114667 -0.001553808 0.000074776 0.002009873 0.000859729 -0.000061972 0.003542331 0.008852002 -0.000417990 -0.003229375 -0.008621947 0.000409087 0.004239070 -0.000247341 -0.001049213 0.004252496 -0.000118863 0.000936127 0.005840880 0.000728118 -0.000142895 -0.001009495 -0.000722768 -0.004051040 -0.000861323 -0.000360590 0.004130953 0.060422073 0.011015411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -848.433105693857 -848.433110038544 -0.000004344687 -848.433109174468 0.000000864076 -848.433110336580 -0.000001162112 -848.433110357340 -0.000000020760 -848.433110361309 -0.000000003969 -848.433110361949 -0.000000000640 -848.433110362041 -0.000000000091 -848.433110362022 0.000000000019 -848.433110362 9 8.265880256542e+02 -4.838798024494e+03 1.727215477579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476707. IVT= 191406 IEndB= 191406 NGot= 939524096 MDV= 534873230 LenX= 534873230 LenY= 534816145 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798961 -18.751262 -14.030960 -10.021605 -9.989830 -9.973731 -9.973691 -9.953585 -9.938620 -9.931609 -9.927738 -9.927331 -9.924655 -9.923943 -9.923126 -9.915468 -9.915108 -9.914327 -9.895027 -0.998337 -0.920531 -0.876216 -0.825662 -0.790591 -0.782485 -0.759776 -0.732667 -0.711503 -0.696697 -0.680307 -0.666536 -0.635742 -0.607584 -0.580147 -0.560092 -0.542350 -0.539409 -0.504567 -0.496206 -0.488341 -0.470881 -0.450539 -0.438494 -0.431868 -0.416735 -0.407715 -0.404449 -0.399607 -0.388327 -0.384269 -0.376537 -0.374367 -0.373396 -0.364262 -0.351464 -0.347534 -0.334136 -0.333519 -0.319274 -0.317839 -0.307391 -0.304349 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0.84852 0.91639 0.93896 0.18442 0.15639 0.25445 1.17436 0.81372 0.75094 0.43542 0.93036 0.88896 0.77258 -0.12950 -0.15625 0.21483 1.17436 0.81371 0.75365 0.39282 0.91018 0.91054 0.77190 -0.15815 -0.16090 0.18089 1.17437 0.81371 0.75614 0.45809 0.90473 0.93227 0.76544 -0.06552 -0.14146 0.21568 1.17430 0.81375 0.74937 0.45279 0.91061 0.90054 0.81472 -0.04448 -0.23103 0.23025 1.17434 0.81388 0.74576 0.62324 0.93165 0.94354 0.74787 0.10916 0.23273 0.22257 1.17439 0.81387 0.71968 0.87188 0.93497 0.73105 0.89158 0.28388 -0.03496 0.30408 1.17434 0.81402 0.74698 0.55643 0.92160 0.93304 0.77126 0.07580 0.13793 0.24663 1.17433 0.81397 0.74962 0.54235 0.89852 0.95554 0.77550 0.11060 0.17840 0.21722 1.17433 0.81392 0.75207 0.45631 0.88247 0.92735 0.80484 -0.05792 -0.23997 0.23762 1.17437 0.81401 0.76472 0.27590 0.85784 0.90754 0.80999 -0.08145 -0.50670 0.15216 1.17440 0.81399 0.75360 0.57106 0.93028 0.93878 0.73428 0.08939 0.14580 0.22303 1.17444 0.81396 0.73091 0.75600 0.83246 0.82776 0.88281 0.18122 -0.00001 0.29630 1.17460 0.81379 0.80029 0.25623 0.92045 0.79626 0.73419 0.07317 0.10024 0.17866 1.17444 0.81422 0.75050 0.59637 0.66417 0.93194 0.97805 0.03934 0.06945 0.19895 1.17422 0.81436 0.72600 0.68194 0.92229 0.86310 0.93442 0.20644 0.12188 0.23052 0.50376 0.23006 0.50376 0.23008 0.51174 0.20460 0.51555 0.24120 0.51186 0.22662 0.51020 0.21882 0.48717 0.18777 0.48632 0.18860 0.51298 0.25846 0.51292 0.25832 0.50743 0.28049 0.50889 0.26211 0.50890 0.26213 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 Br Br O O N 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 -0.003400 0.009470 -0.291959 -0.259502 -0.687814 -0.707842 0.304575 0.410992 0.186540 0.229198 -0.544740 -0.690418 -0.378028 -0.416043 0.248986 0.831616 -0.374595 -0.495851 0.152128 -0.217417 -0.675165 0.266176 0.266160 0.283662 0.243247 0.261521 0.270987 0.325060 0.325080 0.228564 0.228758 0.212080 0.228997 0.228976 0.00000 -7.70142755e-01 1.10084704e+00 -2.63147820e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9575 2.7981 -0.0669 3.4155 -118.6857 -136.4116 -144.8059 8.5582 -0.7672 -0.6503 14.6154 -3.1106 -11.5048 8.5582 -0.7672 -0.6503 168.1421 -41.0497 17.8292 57.7810 107.7239 2.6535 99.0858 -9.9240 6.8014 -1.2871 -11114.3391 -2556.1829 -198.0793 120.6554 75.3303 -74.0767 45.2658 126.2772 53.0930 -2654.5356 -2286.4109 -494.7570 4.8429 42.6197 -27.7560 0 -848.4331104 5.32E-9 5.162E-5 10.866182,-2.3126274,-8.5535546,6.3628417,-0.5703686,-0.4834694 C01 [X(C16H13Br2N1O2)] -0.7701428 1.100847 -0.0263148 @ -0.000043130 0.000023074 0.000000287 -0.000018231 -0.000027662 0.000000737 -0.000013288 -0.000262663 -0.000009807 -0.000059599 0.000101624 -0.000026929 0.000145974 0.000012955 -0.000003034 -0.000010751 -0.000061940 0.000000446 -0.000023689 0.000030473 0.000000324 -0.000027335 0.000119247 -0.000002564 -0.000006895 -0.000003102 0.000001024 -0.000020582 -0.000116985 0.000003647 0.000001503 0.000018933 -0.000003724 0.000068926 -0.000082589 0.000002079 0.000026584 -0.000016001 0.000001063 -0.000002372 0.000061237 -0.000001676 -0.000046188 -0.000034530 -0.000014480 -0.000141574 0.000075282 0.000001021 -0.000039474 0.000014005 -0.000003111 0.000074726 -0.000088368 0.000002067 0.000169599 0.000124815 0.000055990 -0.000011127 0.000059339 0.000001476 0.000049536 -0.000082616 -0.000001145 0.000003135 0.000009497 0.000000803 0.000003329 0.000010077 0.000000947 -0.000022311 -0.000005663 0.000000538 -0.000023144 0.000000848 -0.000000041 0.000017532 -0.000011296 -0.000000180 0.000012252 0.000007878 -0.000000752 -0.000027398 0.000015406 -0.000000097 -0.000021062 0.000016027 -0.000000050 -0.000003298 0.000009072 -0.000003526 -0.000004205 0.000011082 -0.000000925 0.000003053 0.000052761 -0.000000152 -0.000003731 0.000010290 -0.000001364 -0.000006765 0.000009491 0.000001109 397.9846999999998 AuxInfo=1/0/N:21,20,17,13,11,6,14,15,7,9,10,8,18,12,16,19,2,1,5,4,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:34BrBrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s7;s1s8;s9;s10;s11;s5s12;s13s15;s2s14s16;s3s4s15;s3;s20;s6;s6;s11;s13;s14;s17;s5;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000270692 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H13Br2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.9846999999998 0 1 AuxInfo=1/0/N:21,20,17,13,11,6,14,15,7,9,10,8,18,12,16,19,2,1,5,4,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:34BrBrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s7;s1s8;s9;s10;s11;s5s12;s13s15;s2s14s16;s3s4s15;s3;s20;s6;s6;s11;s13;s14;s17;s5;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30720.inp" -scrdir="/scratch/" chk=000270692-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 000270692 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 79 79 16 16 14 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 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 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 3 3 0 0 2 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 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| 0.000303 0.000062 0.018046 0.004786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.195017e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1436.5614015065 238 546 238 73 73 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 34 34 34 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 0 397.9846999999998 AuxInfo=1/0/N:21,20,17,13,11,6,14,15,7,9,10,8,18,12,16,19,2,1,5,4,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:34BrBrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s7;s1s8;s9;s10;s11;s5s12;s13s15;s2s14s16;s3s4s15;s3;s20;s6;s6;s11;s13;s14;s17;s5;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.856131 0.000000 8.555285 10.575420 0.000000 9.701303 10.395632 2.332299 0.000000 3.157853 3.147952 10.263200 10.780504 0.000000 3.385457 6.275417 5.285747 6.316737 5.104342 0.000000 4.858502 6.585357 4.173836 4.872500 6.105965 1.524396 0.000000 2.918027 4.773844 6.523022 7.179643 3.740270 1.520074 2.378978 0.000000 5.243692 5.534112 5.042474 5.110400 5.694257 2.421802 1.431264 2.354303 0.000000 4.263146 4.233743 6.398349 6.579103 4.247538 2.419476 2.353946 1.430585 1.468848 0.000000 6.018857 7.908534 2.774433 3.717431 7.495900 2.642328 1.399635 3.758602 2.460983 3.683360 0.000000 1.969465 4.254292 7.858825 8.574459 2.462583 2.644040 3.757141 1.394846 3.672450 2.443418 5.115418 0.000000 6.649557 6.102305 4.861314 4.295053 6.833884 3.762601 2.469674 3.743281 1.414438 2.624466 2.863295 5.007431 0.000000 4.804048 2.911811 7.664007 7.570649 3.757455 3.756221 3.740410 2.465391 2.622301 1.411601 5.018665 2.834594 3.326089 0.000000 7.276009 8.312236 2.399206 2.442589 8.393484 3.899449 2.431442 4.746939 2.819307 4.267359 1.424071 6.141285 2.462112 5.411677 0.000000 2.938489 2.932881 8.966189 9.409308 1.380659 3.936119 4.793826 2.475965 4.315530 2.866911 6.192043 1.434122 5.459967 2.497579 7.034930 0.000000 7.535204 7.510211 3.703788 2.887238 8.098734 4.325529 2.817479 4.732708 2.429475 3.851197 2.468932 6.088160 1.408128 4.711393 1.422668 6.718097 0.000000 4.257993 1.969412 8.817022 8.901713 2.462710 4.308743 4.721379 2.804432 3.841844 2.419407 6.087078 2.430972 4.705378 1.402724 6.661088 1.434125 6.071297 0.000000 8.565582 9.777684 1.402009 1.258466 9.858294 5.184819 3.811918 6.175962 4.305907 5.754855 2.547239 7.564307 3.798132 6.886307 1.487765 8.507239 2.490843 8.147684 0.000000 9.960690 12.038170 1.492699 2.735602 11.750907 6.744648 5.666340 8.010722 6.504822 7.880778 4.266796 9.338017 6.204635 9.126651 3.771742 10.457954 4.937548 10.300168 2.449820 0.000000 10.041098 12.816364 2.423578 4.228759 12.171370 7.069875 6.261879 8.475320 7.324638 8.589834 4.908033 9.713697 7.270715 9.920947 4.811989 10.951278 6.124997 10.982437 3.724847 1.525366 0.000000 3.322968 6.824203 5.426358 6.665070 5.396144 1.107498 2.199077 2.185410 3.189180 3.182757 3.021402 3.011824 4.460760 4.447525 4.335629 4.352148 4.907451 4.879018 5.494938 6.826176 7.006025 0.000000 3.323222 6.823965 5.424929 6.664262 5.395969 1.107506 2.198919 2.185456 3.189208 3.182830 3.020720 3.011767 4.460788 4.447417 4.334959 4.351982 4.907161 4.878798 5.493878 6.825169 7.003157 1.772201 0.000000 6.152374 8.766032 2.408103 4.020698 8.033294 2.953259 2.185113 4.324210 3.464423 4.538246 1.093688 5.585075 3.956705 5.923692 2.177888 6.800145 3.452851 6.880223 2.763414 3.816913 4.151417 3.083709 3.082650 0.000000 7.188889 5.653015 5.833941 4.950776 6.891294 4.611825 3.468883 4.283116 2.190750 2.949503 3.958578 5.389762 1.095294 3.167543 3.453455 5.563164 2.175076 4.563578 4.665577 7.109954 8.256292 5.327954 5.328227 5.051929 0.000000 5.897247 2.993213 7.882621 7.458100 4.629336 4.608925 4.284830 3.465395 2.951954 2.189950 5.410719 3.927782 3.172639 1.093292 5.524687 3.478406 4.573768 2.167608 6.941304 9.295615 10.229044 5.320313 5.320161 6.409685 2.661385 0.000000 8.608668 8.144035 4.029841 2.531397 9.016586 5.420212 3.911750 5.773967 3.433588 4.788348 3.445907 7.105863 2.185211 5.476946 2.164853 7.640509 1.094919 6.870576 2.651687 5.022119 6.372117 5.985308 5.985071 4.334194 2.523789 5.154138 0.000000 2.654714 4.156884 10.512292 11.230397 1.017222 5.244842 6.430385 4.061004 6.229338 4.842946 7.783647 2.673246 7.466380 4.578978 8.805063 2.085761 8.658221 3.380103 10.236190 11.983256 12.280299 5.411786 5.411560 8.197024 7.636761 5.522944 9.628148 0.000000 4.167158 2.643318 11.049266 11.413778 1.017380 5.990988 6.875651 4.558574 6.303385 4.834718 8.274834 3.380306 7.323323 4.071750 9.075020 2.086121 8.650191 2.673886 10.555850 12.541489 13.031732 6.321098 6.321049 8.881793 7.237075 4.768772 9.504278 1.759719 0.000000 10.506792 12.325276 2.118653 2.676289 12.182940 7.258538 6.111302 8.460797 6.835972 8.238131 4.740093 9.803512 6.410420 9.430525 4.081116 10.873175 5.098255 10.642482 2.702928 1.105227 2.200591 7.267596 7.482236 4.408534 7.245856 9.528720 5.041967 12.454623 12.943984 0.000000 10.511492 12.325243 2.119143 2.669336 12.185380 7.262321 6.113709 8.463518 6.836640 8.239293 4.742433 9.806539 6.409177 9.430786 4.080528 10.875298 5.096017 10.643338 2.699926 1.105201 2.200497 7.486870 7.272015 4.412577 7.243816 9.527855 5.037804 12.457763 12.945977 1.787893 0.000000 11.123461 13.891675 3.395347 4.864061 13.276707 8.174981 7.353294 9.579313 8.382892 9.671568 5.988234 10.818877 8.254013 10.989990 5.792792 12.055261 7.047877 12.071017 4.583257 2.164633 1.105349 8.096949 8.094940 5.255124 9.206404 11.264865 7.184914 13.381840 14.136294 2.547568 2.548642 0.000000 9.642804 12.658490 2.680649 4.655076 11.871305 6.795109 6.111248 8.228450 7.246832 8.441294 4.823832 9.418092 7.316113 9.794021 4.913583 10.688015 6.263230 10.795772 4.006835 2.179289 1.103530 6.803708 6.562219 3.985306 8.330833 10.165409 6.611526 11.935424 12.752518 3.115017 2.549109 1.790632 0.000000 9.634558 12.656000 2.678605 4.658610 11.865893 6.788078 6.106147 8.222785 7.243795 8.437573 4.818949 9.411995 7.315239 9.791289 4.912170 10.683012 6.263404 10.792290 4.007608 2.179220 1.103505 6.558122 6.791802 3.977906 8.330798 10.163954 6.613511 11.929150 12.747647 2.550319 3.114870 1.790704 1.790843 0.000000 C16H13Br2NO2 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 0 397.9846999999998 AuxInfo=1/0/N:21,20,17,13,11,6,14,15,7,9,10,8,18,12,16,19,2,1,5,4,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:34BrBrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s7;s1s8;s9;s10;s11;s5s12;s13s15;s2s14s16;s3s4s15;s3;s20;s6;s6;s11;s13;s14;s17;s5;s5;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111768 0.0817613 0.0648286 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= 11325 NPrTT= 57066 LenC2= 9601 LenP2D= 30665. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 238 RedAO= T EigKep= 1.96D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -848.100471431921 -848.073341917843 0.027129514077 -848.289406872645 -0.216064954801 -848.234887584865 0.054519287780 -848.407547062972 -0.172659478107 -848.430724745350 -0.023177682378 -848.432502446072 -0.001777700722 -848.433081576244 -0.000579130173 -848.433101458367 -0.000019882123 -848.433104256318 -0.000002797951 -848.433104807905 -0.000000551587 -848.433104830540 -0.000000022636 -848.433104836398 -0.000000005858 -848.433104837163 -0.000000000765 -848.433104837173 -0.000000000010 -848.433104837208 -0.000000000035 -848.433104837 16 8.265881317711e+02 -4.838798380877e+03 1.727215742762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477095. IVT= 191794 IEndB= 191794 NGot= 939524096 MDV= 534872842 LenX= 534872842 LenY= 534815757 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523514 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295684. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.30D+03 3.06D+01. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.39D+02 2.96D+00. 102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.13D+00 1.48D-01. 102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.14D-03 3.25D-03. 86 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 3.11D-07 5.06D-05. 19 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 3.55D-11 6.48D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.68D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 518 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 430.455 7.618 254.025 0.067 -0.003 92.078 758.327 41.253 521.542 0.170 0.012 142.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2865.400S 2018-03-16T17:29:02.000+01:00 -18.79896 -18.75126 -14.03096 -10.02160 -9.98983 -9.97373 -9.97369 -9.95359 -9.93862 -9.93161 -9.92774 -9.92733 -9.92465 -9.92394 -9.92312 -9.91547 -9.91510 -9.91432 -9.89503 -0.99834 -0.92053 -0.87621 -0.82566 -0.79059 -0.78248 -0.75977 -0.73267 -0.71150 -0.69670 -0.68031 -0.66653 -0.63574 -0.60758 -0.58015 -0.56009 -0.54235 -0.53941 -0.50457 -0.49620 -0.48834 -0.47088 -0.45054 -0.43849 -0.43187 -0.41673 -0.40771 -0.40445 -0.39960 -0.38833 -0.38427 -0.37653 -0.37437 -0.37339 -0.36426 -0.35146 -0.34753 -0.33413 -0.33352 -0.31927 -0.31784 -0.30739 -0.30435 -0.29707 -0.29464 -0.27807 -0.27647 -0.27179 -0.25095 -0.23828 -0.23286 -0.22674 -0.22200 -0.18700 -0.08941 -0.07700 -0.06080 -0.04393 -0.04145 -0.03549 0.01307 0.01867 0.03454 0.03693 0.04140 0.04664 0.05134 0.05792 0.07803 0.07957 0.08911 0.09142 0.09550 0.10794 0.11948 0.12599 0.13374 0.14088 0.15071 0.15421 0.16431 0.16486 0.17141 0.18151 0.18338 0.19076 0.19201 0.20119 0.20512 0.21378 0.21491 0.21882 0.22593 0.24154 0.24374 0.24677 0.25016 0.26484 0.27117 0.27611 0.28354 0.29254 0.29398 0.29844 0.30060 0.30302 0.31844 0.32026 0.32263 0.32758 0.33206 0.34667 0.34990 0.35668 0.36079 0.36772 0.37663 0.37949 0.38243 0.38507 0.39131 0.39599 0.40595 0.40609 0.40975 0.41431 0.42346 0.42518 0.43256 0.43364 0.43911 0.44890 0.44984 0.46550 0.48235 0.48568 0.48654 0.50032 0.50543 0.50864 0.51955 0.53108 0.53746 0.54969 0.56010 0.56787 0.57213 0.60309 0.61269 0.62497 0.64712 0.66416 0.68981 0.71227 0.72438 0.73265 0.73827 0.75340 0.77961 0.79932 0.83201 0.84452 0.85287 0.86102 0.86541 0.87491 0.90989 0.93140 0.94919 0.95973 0.96296 0.97186 0.99624 1.00597 1.01579 1.03472 1.04386 1.06524 1.07618 1.08105 1.08171 1.09435 1.09845 1.12987 1.14536 1.16925 1.18610 1.21739 1.24347 1.26362 1.26957 1.33207 1.39313 1.43086 1.45754 1.47034 1.67821 1.76471 7.80264 8.50256 22.25092 22.42262 22.49379 22.49738 22.54213 22.56808 22.60422 22.61731 22.62916 22.64921 22.68193 22.71252 22.72911 22.75827 22.79145 22.82088 31.48910 41.52251 41.56346 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 Br Br O O N 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 -0.003416 0.009525 -0.291948 -0.259506 -0.687811 -0.707804 0.304677 0.410907 0.186599 0.229222 -0.544758 -0.690484 -0.378042 -0.416010 0.248888 0.831689 -0.374526 -0.495967 0.152133 -0.217424 -0.675209 0.266170 0.266151 0.283672 0.243235 0.261519 0.270981 0.325058 0.325070 0.228566 0.228762 0.212093 0.229004 0.228985 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 Br O O N C C C C C C C C C C C C C C C C -0.003416 0.009525 -0.291948 -0.259506 -0.037683 -0.175484 0.304677 0.410907 0.186599 0.229222 -0.261086 -0.690484 -0.134807 -0.154491 0.248888 0.831689 -0.103545 -0.495967 0.152133 0.239904 -0.005127 0.00000 7.26976986e-01 1.13011014e+00 -6.47940778e-05 4.30454682e+02 7.61828222e+00 2.54024703e+02 6.66328706e-02 -3.20808104e-03 9.20782055e+01 -2.9763 -2.3010 -1.7213 -0.0004 0.0001 0.0007 18.2626 37.8438 55.0607 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0959 37.8361 55.0585 61.3811 82.3259 90.8499 98.6447 100.1012 122.7953 149.9377 199.5755 208.3618 210.5098 245.5511 266.8220 268.1270 277.2187 280.0487 308.8800 342.1115 369.1750 416.4139 431.7166 433.0010 460.0913 477.5176 501.5325 513.7284 520.8583 585.6703 591.4361 631.8000 633.1739 695.5015 703.3746 737.2116 748.8793 770.3786 777.5744 784.5834 798.5272 831.6730 856.5927 887.1140 906.5742 908.6670 967.6656 970.9643 990.8974 1010.6590 1023.6416 1058.1526 1062.9714 1110.8504 1116.7295 1133.4579 1135.9505 1166.8564 1171.1231 1208.6287 1234.9657 1249.3842 1256.0997 1285.9226 1331.6994 1359.1026 1364.0937 1379.7759 1400.2309 1424.1587 1440.5084 1450.0506 1463.7830 1467.7944 1473.5464 1479.7017 1487.2082 1554.7055 1581.6760 1603.4362 1611.5312 1622.3030 1634.5094 2986.5712 2994.7074 3008.1366 3029.9615 3065.8943 3091.3107 3105.6837 3136.0868 3162.3123 3164.5201 3165.3227 3534.8750 3678.1444 3.7339 3.8286 6.1276 4.9806 5.8750 4.8712 3.5584 7.1202 18.5765 3.6886 16.3535 2.8057 6.3580 1.4741 6.8705 3.5864 6.7846 2.9700 5.6604 4.3340 5.5092 5.1004 2.8787 4.6289 1.0435 1.2442 4.6696 5.3585 3.6837 3.9485 6.2593 4.6588 8.0761 7.7004 4.6106 6.0057 5.7459 3.8384 6.9703 6.3759 1.1030 3.6479 1.4798 1.5607 1.6416 4.1898 1.8721 2.9448 1.3711 8.2784 2.3278 4.0540 1.7848 2.2094 2.2321 1.1451 1.4680 1.6487 2.8848 1.6017 1.7360 1.1327 2.7350 1.5790 4.5989 1.4781 4.1577 6.2094 1.2734 1.1719 4.8373 4.9416 1.0404 4.3214 1.0612 4.2127 1.0840 7.0834 7.2892 2.8296 6.3358 4.4589 2.4329 1.0611 1.0357 1.0581 1.0990 1.1065 1.0985 1.1026 1.0892 1.0941 1.0929 1.0943 1.0450 1.1042 0.0007 0.0032 0.0109 0.0111 0.0235 0.0237 0.0204 0.0420 0.1650 0.0489 0.3838 0.0718 0.1660 0.0524 0.2882 0.1519 0.3072 0.1372 0.3182 0.2989 0.4424 0.5211 0.3161 0.5113 0.1301 0.1672 0.6920 0.8332 0.5888 0.7980 1.2900 1.0957 1.9076 2.1946 1.3440 1.9231 1.8986 1.3422 2.4831 2.3124 0.4144 1.4866 0.6397 0.7236 0.7949 2.0382 1.0328 1.6358 0.7932 4.9820 1.4371 2.6744 1.1881 1.6063 1.6401 0.8668 1.1161 1.3226 2.3312 1.3785 1.5599 1.0417 2.5425 1.5384 4.8053 1.6086 4.5581 6.9649 1.4710 1.4005 5.9141 6.1218 1.3135 5.4853 1.3576 5.4345 1.4127 10.0875 10.7440 4.2863 9.6946 6.9141 3.8296 5.5764 5.4728 5.6412 5.9445 6.1279 6.1849 6.2656 6.3113 6.4463 6.4481 6.4600 7.6933 8.8014 0.4866 0.0419 0.2663 0.9068 1.0039 0.0556 0.0487 0.3169 0.1678 8.2052 0.2639 0.6429 4.6278 1.3617 3.8194 2.6710 2.1193 6.6905 4.6587 13.3804 9.2460 11.8962 14.1598 0.8393 0.1174 256.7142 0.0370 8.1451 3.8132 1.5002 13.3405 2.2182 17.8704 29.7479 27.9941 14.6013 0.3821 20.6376 14.3948 13.6914 2.1903 0.1777 37.0973 8.7875 0.3280 32.6652 16.9350 26.4621 0.3122 36.7730 34.6905 386.3240 46.4300 44.6058 90.2824 0.0209 5.4854 120.5793 40.4036 59.4965 66.0929 0.0002 357.6547 59.8877 34.6718 6.3293 126.1291 8.8935 21.0605 10.6025 0.5041 2.5882 12.1429 220.5698 7.6783 8.0369 11.1715 26.9156 64.8572 30.3848 404.3276 242.2235 152.1327 6.3310 23.4171 27.3382 3.8313 8.4896 36.7660 46.0347 7.7671 5.0056 0.8162 1.4963 158.6498 51.9795 35 35 8 8 7 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 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 0.37 0.01 -0.01 -0.06 -0.01 0.01 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.07 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