Gaussian 09 GINC-KIMIK2026 CBGUSER 000291478 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 338.13499999999976 0 1 AuxInfo=1/0/N:15,14,13,20,18,19,16,17,11,9,8,7,12,10,6,1,5,3,4,2/E:(5,6)(7,8)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:36BrSO1O1NC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s6;;s1s7s9;s8s9;s2;s7;s8;s9;s12;s12;s16;s17;s18s19;s5;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26802.inp" -scrdir="/scratch/" chk=000291478.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 000291478 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 79 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 5 5 6 6 7 7 8 8 9 9 9 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 10 3 4 5 12 6 21 7 8 10 13 11 14 10 11 15 22 16 17 23 24 25 26 27 28 29 30 31 18 32 19 33 20 34 20 35 36 1.9141 1.4502 1.4502 1.7264 1.7253 1.4426 1.0285 1.4156 1.4173 1.4054 1.491 1.3993 1.4897 1.4036 1.4014 1.491 1.0894 1.3989 1.3985 1.1012 1.1015 1.1001 1.097 1.0972 1.1133 1.1021 1.1019 1.0976 1.3977 1.0962 1.3983 1.0958 1.3997 1.089 1.399 1.0894 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 5 2 2 6 5 5 7 6 6 10 6 6 11 10 10 11 1 1 7 8 8 9 2 2 16 7 7 7 23 23 24 8 8 8 26 26 27 9 9 9 29 29 30 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 12 5 12 12 6 21 21 7 8 8 10 13 13 11 14 14 11 15 15 7 9 9 9 22 22 16 17 17 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 119.061 103.5839 110.5672 109.1286 109.4776 103.7947 118.9055 118.0843 112.7365 118.3289 121.2141 120.4381 118.2195 121.6761 120.1044 119.2928 121.101 119.5998 118.4366 121.5868 119.9766 119.2065 118.6297 122.1637 121.39 119.3169 119.292 119.6851 120.0343 120.2806 111.2954 111.4618 113.0008 107.324 107.1013 106.3242 112.6314 113.046 110.3118 107.0317 107.0637 106.3775 111.3698 111.411 112.9016 106.7319 107.0431 107.0448 119.885 120.1453 119.9679 119.8573 120.2916 119.8501 119.8551 120.0196 120.125 119.8765 119.9538 120.1696 120.2425 119.8731 119.8843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 12 12 3 3 4 4 5 5 2 2 21 21 5 5 8 8 5 5 7 7 6 6 13 13 6 6 6 10 10 10 6 6 14 14 6 6 6 11 11 11 11 11 15 15 10 10 15 15 10 10 10 11 11 11 2 2 17 17 2 2 16 16 12 12 32 32 12 12 33 33 16 16 34 34 17 17 35 35 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 21 6 21 6 21 16 17 16 17 16 17 7 8 7 8 10 13 10 13 11 14 11 14 1 9 1 9 23 24 25 23 24 25 9 22 9 22 26 27 28 26 27 28 1 7 1 7 8 22 8 22 29 30 31 29 30 31 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 -173.9447 -31.2851 -46.1575 96.5021 70.4941 -146.8463 -18.4921 161.4435 -151.5714 28.3642 92.0218 -88.0425 -100.2787 81.2974 115.1873 -63.2367 178.6366 -1.3673 -2.9268 177.0693 -179.8914 -0.8156 1.7177 -179.2065 -177.5694 2.3205 2.4345 -177.6756 113.6935 -126.5278 -6.8593 -66.3105 53.4681 173.1367 0.2039 179.8079 -178.886 0.718 54.0058 175.4871 -65.5526 -126.9212 -5.4399 113.5204 179.4257 -0.4648 -0.6483 179.4612 -0.8316 179.5643 179.2411 -0.363 -59.2251 59.8199 -179.6866 120.6998 -120.2552 0.2383 -179.533 0.9588 0.5315 -178.9768 179.4099 -0.9512 -0.6548 178.984 -0.0769 -179.881 179.4322 -0.3719 0.3232 -179.7667 -179.3173 0.5929 -0.2529 179.9072 179.551 -0.289 0.1295 179.9694 -179.7804 0.0595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 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 36 36 36 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= 12090 NPrTT= 60137 LenC2= 11090 LenP2D= 35470. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 3.08D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00809 0.00860 0.00898 0.01052 0.01065 0.01528 0.01586 0.01627 0.01820 0.01901 0.02019 0.02060 0.02081 0.02089 0.02097 0.02103 0.02106 0.02107 0.02113 0.02119 0.02128 0.02173 0.02420 0.04538 0.06020 0.07237 0.07258 0.07309 0.07327 0.07379 0.07481 0.10024 0.10953 0.12073 0.13366 0.15583 0.15726 0.15941 0.15989 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16003 0.16011 0.16042 0.16066 0.16212 0.17802 0.18848 0.19591 0.21983 0.22003 0.23418 0.23655 0.24038 0.24854 0.24959 0.25016 0.25229 0.25490 0.26304 0.26900 0.27528 0.32219 0.33333 0.33356 0.33452 0.33480 0.33514 0.33545 0.33627 0.33764 0.33960 0.34012 0.34058 0.34108 0.34153 0.34706 0.34883 0.34888 0.34925 0.36713 0.39668 0.41526 0.41881 0.42404 0.43106 0.43505 0.45063 0.45493 0.45655 0.45776 0.45864 0.45959 0.47569 0.51153 0.57295 0.94874 RFO step: Lambda=-1.29903165D-07. 1 2 0.00088239 0.00000042 0.00000028 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 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.73461 3.08617 3.09187 3.86377 3.56339 2.68815 1.96825 2.71997 2.71271 2.67154 2.85754 2.66010 2.86501 2.68161 2.68157 2.85823 2.07105 2.65377 2.65281 2.09026 2.08808 2.07751 2.09394 2.08303 2.09013 2.08972 2.08981 2.08322 2.67255 2.06828 2.67283 2.06915 2.67510 2.06911 2.67393 2.06911 2.06996 2.12450 1.79592 1.90100 1.93772 1.86636 1.81516 1.98150 1.65933 1.95928 2.04866 2.12478 2.10953 2.04601 2.10341 2.13343 2.06946 2.10946 2.10421 2.04044 2.14605 2.09669 2.06523 2.05878 2.15918 2.14136 2.07904 2.06256 2.06048 2.05471 2.16766 1.94192 1.93181 1.92073 1.86080 1.89991 1.90735 1.96298 1.93385 1.93344 1.87015 1.87896 1.88106 1.94264 1.94168 1.93643 1.85700 1.89215 1.89110 2.04946 2.10670 2.12684 2.04969 2.10090 2.13240 2.09734 2.08767 2.09817 2.09743 2.08736 2.09839 2.10470 2.08902 2.08944 -2.59954 -0.55814 -0.29999 1.74141 1.70143 -2.54036 -0.53534 2.57973 -2.86133 0.25374 1.37034 -1.79778 -1.73221 1.43141 2.69385 -0.42571 -3.11865 -0.00429 0.00111 3.11548 3.09621 -0.05735 -0.02260 3.10703 -3.13014 0.01410 0.03919 -3.09976 1.99355 -2.22397 -0.11385 -1.17667 0.88900 2.99912 0.03067 -3.13434 -3.09899 0.01918 1.04544 3.13812 -1.05821 -2.10836 -0.01568 2.07118 3.13722 -0.00700 -0.00093 3.13802 -0.01623 -3.13461 3.12203 0.00365 -1.02604 1.04175 -3.13473 2.11909 -2.09630 0.01041 3.12522 0.00391 0.01201 -3.10930 -3.12493 -0.00401 -0.01164 3.10929 -0.00164 -3.13979 3.11942 -0.01872 0.00089 3.13799 -3.11963 0.01746 -0.00842 -3.14154 3.12971 -0.00342 0.00881 -3.14126 -3.12826 0.00486 -0.00001 -0.00002 0.00007 0.00004 -0.00015 0.00002 0.00000 -0.00004 0.00000 -0.00005 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00004 -0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 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0.00004 -0.00016 -0.00018 -0.00008 0.00013 -0.00020 0.00001 0.00128 0.00117 0.00103 0.00140 0.00129 0.00115 0.00008 0.00017 0.00009 0.00019 0.00006 0.00007 0.00015 0.00005 0.00005 0.00014 -0.00001 -0.00022 0.00001 -0.00020 0.00010 0.00001 0.00009 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00007 -0.00006 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00007 0.00008 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00005 -0.00005 -0.00006 -0.00007 -0.00007 3.73454 3.08605 3.09194 3.86404 3.56263 2.68834 1.96827 2.71983 2.71264 2.67149 2.85758 2.66018 2.86496 2.68160 2.68155 2.85826 2.07106 2.65389 2.65283 2.09021 2.08810 2.07748 2.09394 2.08302 2.09011 2.08969 2.08979 2.08321 2.67247 2.06830 2.67276 2.06916 2.67507 2.06910 2.67391 2.06911 2.06994 2.12446 1.79578 1.90089 1.93774 1.86645 1.81537 1.98149 1.65954 1.95957 2.04855 2.12472 2.10970 2.04593 2.10364 2.13329 2.06933 2.10973 2.10406 2.04043 2.14606 2.09669 2.06508 2.05888 2.15921 2.14137 2.07903 2.06255 2.06047 2.05497 2.16742 1.94188 1.93164 1.92076 1.86083 1.90012 1.90731 1.96300 1.93375 1.93340 1.87020 1.87890 1.88120 1.94258 1.94165 1.93641 1.85706 1.89220 1.89111 2.04959 2.10648 2.12693 2.04983 2.10092 2.13225 2.09736 2.08761 2.09821 2.09745 2.08734 2.09839 2.10464 2.08905 2.08946 -2.60003 -0.55820 -0.30062 1.74121 1.70103 -2.54032 -0.53400 2.58101 -2.85993 0.25508 1.37159 -1.79659 -1.73182 1.43158 2.69382 -0.42597 -3.11880 -0.00432 0.00118 3.11566 3.09627 -0.05731 -0.02276 3.10685 -3.13022 0.01423 0.03898 -3.09975 1.99483 -2.22280 -0.11282 -1.17527 0.89029 3.00027 0.03075 -3.13417 -3.09890 0.01937 1.04551 3.13819 -1.05805 -2.10831 -0.01563 2.07132 3.13722 -0.00722 -0.00093 3.13782 -0.01613 -3.13460 3.12212 0.00365 -1.02607 1.04174 -3.13476 2.11908 -2.09630 0.01039 3.12520 0.00386 0.01205 -3.10929 -3.12493 -0.00394 -0.01170 3.10930 -0.00166 -3.13982 3.11943 -0.01874 0.00096 3.13807 -3.11964 0.01747 -0.00840 -3.14151 3.12975 -0.00337 0.00876 -3.14131 -3.12833 0.00479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000018 0.003712 0.000882 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.866271e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 5 5 6 6 7 7 8 8 9 9 9 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 10 3 4 5 12 6 21 7 8 10 13 11 14 10 11 15 22 16 17 23 24 25 26 27 28 29 30 31 18 32 19 33 20 34 20 35 36 1.9763 1.6331 1.6361 2.0446 1.8857 1.4225 1.0416 1.4393 1.4355 1.4137 1.5121 1.4077 1.5161 1.419 1.419 1.5125 1.096 1.4043 1.4038 1.1061 1.105 1.0994 1.1081 1.1023 1.106 1.1058 1.1059 1.1024 1.4143 1.0945 1.4144 1.0949 1.4156 1.0949 1.415 1.0949 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 5 2 2 6 5 5 7 6 6 10 6 6 11 10 10 11 1 1 7 8 8 9 2 2 16 7 7 7 23 23 24 8 8 8 26 26 27 9 9 9 29 29 30 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 12 5 12 12 6 21 21 7 8 8 10 13 13 11 14 14 11 15 15 7 9 9 9 22 22 16 17 17 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 121.725 102.8984 108.9193 111.0234 106.9345 104.0011 113.5313 95.0727 112.2587 117.3795 121.7411 120.8671 117.2279 120.5164 122.2365 118.5711 120.8629 120.5624 116.9088 122.9595 120.1314 118.3288 117.9592 123.7119 122.6909 119.1201 118.1759 118.057 117.7263 124.1976 111.2637 110.6846 110.0496 106.6162 108.857 109.2832 112.4705 110.8015 110.7778 107.1518 107.6564 107.7767 111.305 111.2503 110.9494 106.3984 108.4122 108.3522 117.4253 120.7051 121.8589 117.4388 120.3725 122.1777 120.1689 119.6147 120.2161 120.1738 119.597 120.2287 120.5904 119.692 119.7158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3 3 4 4 12 12 3 3 4 4 5 5 2 2 21 21 5 5 8 8 5 5 7 7 6 6 13 13 6 6 6 10 10 10 6 6 14 14 6 6 6 11 11 11 11 11 15 15 10 10 15 15 10 10 10 11 11 11 2 2 17 17 2 2 16 16 12 12 32 32 12 12 33 33 16 16 34 34 17 17 35 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 21 6 21 6 21 16 17 16 17 16 17 7 8 7 8 10 13 10 13 11 14 11 14 1 9 1 9 23 24 25 23 24 25 9 22 9 22 26 27 28 26 27 28 1 7 1 7 8 22 8 22 29 30 31 29 30 31 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 -148.9424 -31.9788 -17.1882 99.7754 97.4847 -145.5517 -30.6728 147.8075 -163.9424 14.538 78.5147 -103.005 -99.2483 82.0139 154.3462 -24.3916 -178.6857 -0.2458 0.0638 178.5037 177.3996 -3.286 -1.2946 178.0197 -179.3438 0.8077 2.2452 -177.6033 114.2217 -127.424 -6.523 -67.4184 50.9359 171.8369 1.7574 -179.5846 -177.5591 1.0989 59.8994 179.8012 -60.6309 -120.7999 -0.8981 118.6698 179.7497 -0.4013 -0.0534 179.7956 -0.9299 -179.5999 178.8791 0.209 -58.7879 59.6881 -179.6065 121.4152 -120.1089 0.5965 179.062 0.2239 0.6883 -178.1498 -179.0455 -0.2297 -0.6669 178.1489 -0.0941 -179.8966 178.7297 -1.0728 0.0511 179.7935 -178.7419 1.0006 -0.4823 -179.9971 179.319 -0.1958 0.5046 -179.9807 -179.2362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.13499999999976 AuxInfo=1/0/N:15,14,13,20,18,19,16,17,11,9,8,7,12,10,6,1,5,3,4,2/E:(5,6)(7,8)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:36BrSO1O1NC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s6;;s1s7s9;s8s9;s2;s7;s8;s9;s12;s12;s16;s17;s18s19;s5;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.326294 0.000000 7.499349 1.450166 0.000000 6.696489 1.450188 2.499812 0.000000 5.323215 1.726371 2.501867 2.593103 0.000000 4.190950 2.732943 3.842310 3.078715 1.442581 0.000000 2.874686 3.633788 4.750218 4.149526 2.454233 1.415647 0.000000 4.712811 3.502622 4.624935 3.271990 2.491775 1.417304 2.458805 0.000000 2.864978 5.318857 6.592241 5.197650 4.265362 2.822966 2.458673 2.442289 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21177 0.78964 1.37208 0.95555 1.34879 0.51601 0.18556 0.53645 0.03270 0.01261 0.02834 0.74090 1.22757 0.97517 1.00573 1.15237 0.39413 1.79912 1.80055 1.79955 0.20844 0.20795 0.20766 0.73826 0.75728 0.74691 0.39979 0.43697 0.29253 1.13252 0.85905 0.95617 1.02251 1.13592 1.14393 1.13472 0.39120 0.39631 0.39363 1.13251 0.85908 0.95407 1.02192 1.18500 1.19081 1.04197 0.42617 0.42463 0.31063 1.15924 0.83095 0.80990 0.83713 0.96905 1.10525 1.01647 0.23283 0.41993 0.32608 1.17431 0.81386 0.74442 0.41886 0.83000 0.89647 0.86257 0.10703 0.02785 0.16081 1.17438 0.81377 0.76022 0.35597 0.87360 0.91533 0.80421 -0.09847 -0.18410 0.08322 1.17439 0.81382 0.76231 0.34653 0.88240 0.91921 0.78973 -0.15238 -0.11087 0.06597 1.17437 0.81391 0.76148 0.32363 0.87301 0.92507 0.80135 -0.11762 -0.24306 0.03910 1.17440 0.81377 0.73019 0.81323 0.93008 0.76035 0.88422 0.25097 -0.03578 0.29022 1.17433 0.81393 0.74868 0.57484 0.89941 0.91281 0.82885 0.26038 0.25165 0.25955 1.17421 0.81385 0.75040 0.51236 0.89523 0.86459 0.92144 0.11727 -0.02521 0.04068 1.17413 0.81421 0.71867 0.74978 0.90961 0.93314 0.91246 0.19612 0.24642 0.20798 1.17413 0.81427 0.71907 0.74334 0.95606 0.87292 0.93019 0.26435 0.14720 0.23708 1.17415 0.81426 0.72165 0.74181 0.89692 0.93170 0.92411 0.18701 0.24058 0.22732 1.17437 0.81400 0.75513 0.54548 0.84270 0.90058 0.87562 0.09953 0.06470 0.19653 1.17438 0.81399 0.75690 0.52807 0.86907 0.88719 0.86255 0.19900 0.00249 0.12950 1.17438 0.81413 0.75714 0.51593 0.86826 0.88342 0.87004 0.18982 0.02256 0.10522 1.17438 0.81412 0.75702 0.51874 0.85102 0.89233 0.87909 0.07420 0.07163 0.17383 1.17442 0.81411 0.76022 0.53103 0.84699 0.90915 0.85341 0.11379 0.15751 0.06383 0.47873 0.17579 0.51884 0.22681 0.50794 0.23563 0.50832 0.23878 0.50891 0.21850 0.51252 0.27087 0.51471 0.25759 0.49519 0.19521 0.50728 0.23873 0.50754 0.24009 0.51474 0.24788 0.50812 0.20743 0.50884 0.20944 0.51659 0.23748 0.51617 0.23716 0.51661 0.23983 -0.7562 3.5428 -0.0102 3.6226 -123.6916 -143.0457 -132.5650 19.9015 3.8544 -5.1466 9.4092 -9.9449 0.5357 19.9015 3.8544 -5.1466 21.9454 25.9790 -65.7372 -12.7432 38.4846 -32.3487 6.8087 4.0062 -26.5997 5.7102 -4503.9549 -3103.3108 -764.0231 455.1186 122.2404 481.2863 -31.3048 -24.4393 -35.8856 -1304.0173 -926.5861 -633.0620 26.6069 -46.9866 132.1567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.13499999999976 AuxInfo=1/0/N:15,14,13,20,18,19,16,17,11,9,8,7,12,10,6,1,5,3,4,2/E:(5,6)(7,8)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:36BrSO1O1NC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s6;;s1s7s9;s8s9;s2;s7;s8;s9;s12;s12;s16;s17;s18s19;s5;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.486023 0.000000 7.955828 1.633131 0.000000 6.413596 1.636147 2.855563 0.000000 5.365393 2.044618 2.887614 3.042643 0.000000 4.263480 2.920001 4.081116 3.234899 1.422506 0.000000 2.925032 3.785779 5.127850 4.050760 2.445085 1.439347 0.000000 4.798902 3.651392 4.653557 3.483238 2.496542 1.435502 2.500499 0.000000 2.923869 5.463243 6.786137 5.073884 4.283328 2.861636 2.497829 2.480502 0.000000 1.976272 4.962461 6.364704 4.861962 3.722931 2.435632 1.413716 2.822758 1.419046 0.000000 4.241825 4.876877 6.009369 4.437965 3.760671 2.444378 2.847308 1.407663 1.419027 2.418673 0.000000 6.370992 1.885664 2.867027 2.833728 3.098673 3.884275 4.120633 4.977511 6.202262 5.334209 6.012163 0.000000 3.192054 4.002898 5.265800 4.635430 2.861654 2.562945 1.512143 3.884540 3.885083 2.562377 4.358920 3.685068 0.000000 6.314253 3.710938 4.253291 3.511342 2.963886 2.567510 3.891838 1.516100 3.862481 4.338398 2.539766 5.411343 5.129776 0.000000 3.204117 6.906394 8.253813 6.352263 5.795755 4.373912 3.890808 3.853411 1.512513 2.576196 2.540896 7.584026 5.136305 5.075954 0.000000 7.157023 2.831760 3.176332 4.104973 3.706657 4.744848 4.933552 5.953541 7.232903 6.249593 7.064697 1.404315 4.180593 6.329989 8.648983 0.000000 5.973966 2.826575 4.073636 3.053027 3.973821 4.338875 4.255567 5.353950 6.108471 5.216056 6.134190 1.403806 3.825538 5.985914 7.335186 2.481694 0.000000 7.532324 4.145027 4.556073 5.224605 4.938908 5.832393 5.738192 7.112480 8.084412 6.966041 8.108077 2.408681 4.719179 7.631566 9.420340 1.414255 2.846315 0.000000 6.430536 4.141675 5.215690 4.453956 5.140909 5.510667 5.172938 6.623818 7.106444 6.065573 7.319749 2.408545 4.411207 7.351629 8.242865 2.846438 1.414403 2.458616 0.000000 7.193190 4.658106 5.408532 5.362346 5.536844 6.153370 5.836557 7.396972 8.023277 6.879109 8.215150 2.772575 4.816381 8.070564 9.232305 2.452809 2.452463 1.415599 1.414983 0.000000 6.212988 2.375266 2.658008 3.371240 1.041555 2.056890 3.305931 2.625338 4.786359 4.460484 4.000168 3.778611 3.837583 2.567725 6.272566 4.263110 4.789166 5.589797 5.997235 6.328343 0.000000 5.087963 5.638966 6.655998 5.031591 4.653644 3.438587 3.943221 2.164287 2.164116 3.410180 1.095951 6.919794 5.454820 2.734229 2.717389 8.008063 7.033740 9.095953 8.259698 9.202753 4.726943 0.000000 3.164520 4.194427 5.586725 4.638064 3.558566 3.261982 2.173303 4.514530 4.288460 2.942921 4.889530 3.485193 1.106116 5.765710 5.412774 4.073886 3.244400 4.370442 3.618075 4.159851 4.591457 5.966435 0.000000 2.954955 5.045641 6.208993 5.720623 3.694803 3.331436 2.165156 4.549523 4.183890 2.828028 4.847124 4.687783 1.104965 5.851318 5.265228 4.998822 4.822975 5.389943 5.229302 5.491466 4.573285 5.920137 1.772978 0.000000 4.284547 3.450015 4.493327 4.437627 2.345751 2.631259 2.152918 4.062052 4.646041 3.453633 4.841056 3.088199 1.099373 5.063517 6.008749 3.335537 3.594887 3.997933 4.215198 4.385909 3.271518 5.917427 1.793927 1.797746 0.000000 6.840571 3.949872 4.144740 4.155280 2.946671 2.908999 4.279058 2.193296 4.544631 4.888227 3.292367 5.666524 5.360224 1.108068 5.791506 6.374282 6.452647 7.719603 7.784100 8.334284 2.231091 3.515176 6.133870 5.992163 5.128551 0.000000 6.775101 4.712018 5.222458 4.263928 4.048672 3.479962 4.668204 2.168083 4.047822 4.835689 2.629662 6.418666 6.020347 1.102292 5.003504 7.394330 6.891125 8.686011 8.266156 9.064910 3.650327 2.357498 6.630057 6.687431 6.062959 1.778556 0.000000 6.768772 3.061844 3.538826 2.676849 2.976293 2.886721 4.235447 2.170629 4.490972 4.829489 3.260044 4.863558 5.334039 1.106049 5.732028 5.843378 5.437799 7.165750 6.842358 7.589741 2.606675 3.491625 5.823911 6.199403 5.167219 1.787348 1.784055 0.000000 3.072533 7.601604 8.918037 7.219466 6.283263 4.893956 4.246689 4.518388 2.173928 2.902425 3.284044 8.187557 5.333127 5.782429 1.105831 9.144627 7.981214 9.858352 8.800887 9.696066 6.765152 3.501152 5.680627 5.230289 6.245732 6.356282 5.745758 6.536340 0.000000 3.084178 7.165276 8.620845 6.470138 6.288978 4.889542 4.251506 4.502811 2.173280 2.907296 3.275932 7.658449 5.357788 5.748750 1.105879 8.783921 7.207785 9.443377 8.013297 9.091059 6.874192 3.486580 5.409022 5.529046 6.305790 6.562728 5.709054 6.250855 1.770967 0.000000 4.305003 7.319423 8.573833 6.643401 6.267121 4.864867 4.664615 4.033641 2.166861 3.479156 2.626478 8.205423 6.023007 4.999365 1.102393 9.316179 8.010728 10.181567 9.014548 10.040697 6.598181 2.335090 6.349358 6.216581 6.811096 5.741164 4.688644 5.693099 1.791150 1.790511 0.000000 7.706930 2.940385 2.760844 4.443961 3.616591 4.868074 5.262544 6.026365 7.562736 6.648245 7.252966 2.177074 4.593098 6.222697 9.033920 1.094487 3.463005 2.198194 3.940417 3.456156 3.938611 8.160440 4.725263 5.341819 3.599084 6.083835 7.306934 5.767531 9.499038 9.289804 9.644341 0.000000 5.671654 2.925854 4.356282 2.553594 4.078543 4.146838 4.092773 4.938115 5.556126 4.838212 5.570825 2.173466 4.012617 5.588470 6.691571 3.461126 1.094948 3.940619 2.202034 3.458210 4.879028 6.391598 3.418732 5.049397 4.010605 6.221107 6.381341 5.018499 7.435228 6.489041 7.302788 4.346830 0.000000 8.320305 5.006339 5.167839 6.208681 5.664157 6.651982 6.558548 7.963483 8.974964 7.818071 8.997763 3.406467 5.439478 8.441422 10.324498 2.174720 3.941212 1.094924 3.449943 2.182400 6.231462 9.997136 5.173219 5.972640 4.640882 8.420630 9.518680 8.006460 10.700312 10.387261 11.102918 2.533190 5.035466 0.000000 6.480684 5.001129 6.173698 5.033440 5.974113 6.147390 5.665710 7.178674 7.365524 6.352325 7.708947 3.406121 4.961565 7.989320 8.353248 3.941333 2.174665 3.450124 1.094928 2.181983 6.869592 8.616601 4.015902 5.715176 4.970351 8.525068 8.831773 7.488519 8.920188 7.981156 9.144076 5.035256 2.538474 4.353616 0.000000 7.770305 5.753467 6.465234 6.417217 6.573333 7.148105 6.711743 8.412904 8.879119 7.681647 9.170817 3.867951 5.588277 9.139618 10.020814 3.442447 3.442315 2.177136 2.176839 1.095375 7.379907 10.171774 4.855354 6.133363 5.224961 9.404819 10.128912 8.674861 10.435550 9.816240 10.875488 4.362086 4.365246 2.509222 2.509214 0.000000 0.3493224 0.1678646 0.1247160 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= 236 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12090 NPrTT= 60137 LenC2= 10856 LenP2D= 34128. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 3.45D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 235 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1195.83662878089 -1195.82440078144 0.012227999445 -1196.26991457769 -0.445513796246 -1196.32170397271 -0.051789395024 -1196.48108270477 -0.159378732057 -1196.48947670949 -0.008394004722 -1196.49171052161 -0.002233812118 -1196.49218110292 -0.000470581311 -1196.49221769614 -0.000036593216 -1196.49221894663 -0.000001250496 -1196.49221918698 -0.000000240343 -1196.49221919429 -0.000000007314 -1196.49221919875 -0.000000004458 -1196.49221919907 -0.000000000325 -1196.49221919911 -0.000000000037 -1196.49221920 15 1.184560638291e+03 -6.257611287686e+03 2.147385732271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=432478421. IVT= 195757 IEndB= 195757 NGot= 939524096 MDV= 514131799 LenX= 514131799 LenY= 514073277 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.97501982e-01 1.39384520e+00 -4.01961227e-03 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 35 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001124745 0.020704466 0.002633251 -0.037342525 0.088325365 0.047523876 0.110454567 -0.100925420 0.102728901 -0.061558160 -0.064360541 -0.158197085 -0.045092359 0.018644803 0.023365595 0.001576628 0.002166159 0.002303070 0.004402016 0.002985219 0.001927957 0.000951154 -0.003798772 -0.001344711 -0.006442692 0.003496978 -0.004104633 -0.000183895 -0.012543097 -0.001456427 0.000790267 -0.001326120 0.001770008 0.023859069 0.053893129 -0.011684579 0.012383597 0.002593221 0.011173100 0.006432229 -0.015772606 -0.010677805 -0.010823024 0.006654398 -0.005307916 0.005264353 -0.010030353 0.013989974 -0.012945590 -0.005429053 -0.010675782 0.005751680 0.001466023 0.003597909 -0.002179477 0.003896927 -0.005970683 0.004979757 0.010672180 -0.001941040 0.013265970 -0.005253593 -0.002759531 -0.002956060 -0.001342173 -0.001760637 0.000617556 0.003590488 -0.001149945 -0.002479880 0.003381454 -0.000101073 -0.001705813 -0.003955668 -0.002683276 0.001704895 -0.003453482 0.005319723 -0.005494801 0.001647910 -0.000281820 -0.003018861 0.000622524 0.005340013 -0.000834671 0.002610869 0.001518705 0.000557678 0.003068315 -0.001022235 -0.000592542 -0.004603030 -0.001082491 -0.001204453 -0.001144728 -0.000583403 0.000369381 -0.001345744 0.000532879 0.002788936 0.000626262 0.002416249 -0.001520218 0.001477965 -0.002765586 0.001350032 0.002759725 -0.000590553 0.158197085 0.028360192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1196.57179802355 -1196.57182663532 -0.000028611765 -1196.57181490560 0.000011729715 -1196.57182709329 -0.000012187689 -1196.57182756443 -0.000000471141 -1196.57182759547 -0.000000031038 -1196.57182761566 -0.000000020184 -1196.57182761598 -0.000000000319 -1196.57182761601 -0.000000000038 -1196.57182761602 -0.000000000007 -1196.57182762 10 1.182633453580e+03 -6.082634413026e+03 2.061571418899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=432478421. IVT= 195757 IEndB= 195757 NGot= 939524096 MDV= 514131799 LenX= 514131799 LenY= 514073277 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 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 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 -88.283812 -18.770189 -18.768354 -14.036008 -9.966370 -9.964310 -9.955051 -9.941509 -9.941461 -9.940568 -9.940146 -9.936833 -9.936485 -9.936138 -9.934837 -9.917358 -9.903672 -9.901793 -9.891705 -7.875981 -5.896237 -5.894036 -5.892498 -0.967198 -0.879491 -0.850051 -0.811407 -0.799825 -0.752139 -0.721913 -0.717511 -0.707646 -0.707578 -0.646232 -0.638299 -0.622068 -0.611659 -0.578068 -0.554068 -0.534391 -0.531696 -0.495805 -0.471015 -0.456795 -0.443785 -0.436229 -0.431645 -0.416535 -0.410832 -0.405963 -0.393607 -0.390588 -0.385205 -0.377235 -0.373416 -0.372321 -0.366728 -0.362381 -0.355840 -0.345374 -0.334243 -0.333083 -0.329280 -0.317033 -0.313322 -0.284923 -0.267849 -0.261814 -0.256998 -0.256079 -0.251822 -0.248226 -0.244445 -0.237744 -0.221299 -0.208058 -0.123368 -0.082362 -0.067076 -0.050857 -0.048679 -0.042203 -0.021313 -0.004569 0.013281 0.031696 0.041683 0.047109 0.060208 0.073413 0.083518 0.095278 0.098762 0.104386 0.112883 0.122801 0.123477 0.130415 0.137114 0.138291 0.142662 0.149456 0.154708 0.158296 0.160242 0.169897 0.182172 0.184214 0.187843 0.194702 0.204776 0.213790 0.229032 0.235116 0.241567 0.247396 0.248754 0.256459 0.259959 0.264804 0.273144 0.275384 0.288039 0.300850 0.306903 0.311656 0.314607 0.319765 0.327519 0.329098 0.339045 0.341218 0.348360 0.353680 0.361392 0.367958 0.375618 0.380514 0.384695 0.388422 0.395708 0.402167 0.413044 0.419425 0.423407 0.429376 0.433070 0.440362 0.442453 0.447252 0.460223 0.466295 0.467106 0.473625 0.483557 0.494172 0.505748 0.514325 0.556132 0.563029 0.571233 0.572969 0.582856 0.592053 0.604255 0.612276 0.618169 0.627973 0.639200 0.647444 0.675536 0.690932 0.698618 0.723874 0.740031 0.756835 0.769652 0.776527 0.795380 0.804762 0.831177 0.844669 0.864268 0.880212 0.892344 0.906662 0.921133 0.938099 0.952466 0.969538 0.989751 0.998147 1.012290 1.028655 1.039568 1.058772 1.067958 1.069571 1.096817 1.109038 1.123776 1.139436 1.143866 1.152622 1.155190 1.178228 1.229851 1.232520 1.250789 1.304813 1.312784 1.333046 1.361578 1.402356 1.440700 1.461981 1.598571 5.091948 5.122620 5.155551 7.417053 8.070912 22.262654 22.281797 22.503408 22.528585 22.554402 22.585624 22.607411 22.622295 22.634530 22.644682 22.651507 22.677682 22.702784 22.743731 22.806213 31.508639 41.423322 41.440186 191.660989 121.097761 29.118981 29.119173 22.047405 15.953500 15.955511 15.954858 15.954761 15.955437 15.954837 15.954659 15.956145 15.955894 15.956269 15.954997 15.953530 15.955445 15.955440 15.954966 18.405620 17.467208 17.473469 17.476749 2.585912 2.854940 1.785062 1.538840 1.400207 1.094465 1.777536 1.463900 1.586243 1.423808 1.366819 2.342715 1.500487 1.682017 1.492033 1.799698 1.444993 1.526250 1.286978 1.268717 1.399532 1.463096 1.451662 1.874028 1.405248 1.449906 1.201314 1.106815 2.242001 1.360490 1.050190 0.964740 1.198358 1.115745 1.071731 1.024221 1.503496 1.379049 1.190979 1.424547 1.098583 1.380525 1.170415 1.465987 1.439877 1.219930 0.920184 1.895521 1.772985 2.206819 2.159054 1.179586 1.775876 2.610473 1.995691 1.402092 1.471305 1.471861 2.100031 2.342075 2.748686 2.770862 0.424019 0.293790 0.474248 1.190056 1.739056 1.705656 1.125444 1.290761 1.244263 1.168991 1.219501 1.237128 1.138150 1.239422 1.131591 1.205899 1.233547 1.059554 0.912898 1.009997 1.065192 1.247632 1.106768 1.262882 1.525631 1.004011 1.555341 1.168626 1.307484 1.396775 1.335409 1.249329 1.479899 1.180513 1.360745 1.614891 1.475782 1.345290 1.469679 1.656136 1.719627 1.559580 1.574168 1.658805 1.684737 1.752618 1.619763 1.808307 1.488611 2.011208 1.829577 1.989650 1.835483 1.794444 1.998901 1.738045 2.277006 1.684367 1.923812 2.047551 1.943285 2.139930 1.891529 1.797290 2.060154 1.983102 1.597543 1.740209 2.036614 2.207801 1.792409 1.763496 1.829534 2.037197 2.111981 2.598783 2.617191 2.387451 3.002765 2.506997 2.975509 2.955934 1.981223 2.152029 2.104450 2.634762 2.334997 2.670554 2.352638 2.290154 2.372869 2.463508 2.712097 2.536011 2.345360 2.536209 2.520135 2.745857 2.910322 2.856681 3.073848 2.956609 2.865480 3.045041 3.010966 3.063603 2.937488 3.067258 2.979894 2.997050 2.611271 2.748858 2.875065 2.666344 2.895798 2.806631 2.671336 3.026735 2.646677 2.855746 2.864555 2.724772 2.771483 2.719800 2.683532 2.800624 2.658759 2.963071 4.277079 4.372579 3.102901 4.489625 13.884167 13.823963 13.867767 29.744468 3.546229 57.405975 57.410114 57.407365 57.406126 57.416243 57.413587 57.395182 57.393783 57.392703 57.394634 57.397331 57.385728 57.392399 57.382669 57.382825 80.067922 105.855498 105.853095 495.416570 1.182633453580D+03 PT6282.700S Mon Apr 9 17:17:11 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.010502 1.109114 -0.565967 -0.546794 -0.706837 -0.036174 0.501864 0.508883 0.648757 -0.611659 -0.724444 -0.064807 -0.862514 -0.858615 -0.859511 -0.268644 -0.223135 -0.200896 -0.206361 -0.224474 0.345484 0.254345 0.256433 0.252900 0.272592 0.216612 0.227692 0.309595 0.253987 0.252372 0.237383 0.284448 0.281713 0.245928 0.246670 0.243558 0.00000 -9.96431 -9.95505 -9.94151 -9.94146 -9.94057 -9.94015 -9.93683 -9.93649 -9.93614 -9.93484 -9.91736 -9.90367 -9.90179 -9.89170 -7.87598 -5.89624 -5.89404 -5.89250 -0.96720 -0.87949 -0.85005 -0.81141 -0.79983 -0.75214 -0.72191 -0.71751 -0.70765 -0.70758 -0.64623 -0.63830 -0.62207 -0.61166 -0.57807 -0.55407 -0.53439 -0.53170 -0.49581 -0.47102 -0.45679 -0.44378 -0.43623 -0.43164 -0.41654 -0.41083 -0.40596 -0.39361 -0.39059 -0.38521 -0.37724 -0.37342 -0.37232 -0.36673 -0.36238 -0.35584 -0.34537 -0.33424 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0.88021 0.89234 0.90666 0.92113 0.93810 0.95247 0.96954 0.98975 0.99815 1.01229 1.02865 1.03957 1.05877 1.06796 1.06957 1.09682 1.10904 1.12378 1.13944 1.14387 1.15262 1.15519 1.17823 1.22985 1.23252 1.25079 1.30481 1.31278 1.33305 1.36158 1.40236 1.44070 1.46198 1.59857 5.09195 5.12262 5.15555 7.41705 8.07091 22.26265 22.28180 22.50341 22.52858 22.55440 22.58562 22.60741 22.62230 22.63453 22.64468 22.65151 22.67768 22.70278 22.74373 22.80621 31.50864 41.42332 41.44019 191.66099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 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|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 -88.28381 -18.77019 -18.76835 -14.03601 -9.96637 -9.96431 -9.95505 -9.94151 -9.94146 -9.94057 -9.94015 -9.93683 -9.93649 -9.93614 -9.93484 -9.91736 -9.90367 -9.90179 -9.89170 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0.22965 0.32211 -2.16212 -0.93169 -0.74133 0.37983 -1.85520 0.25791 0.56372 0.45172 -0.70696 0.26086 0.01941 -0.15830 0.06880 0.04575 -0.03438 0.01661 0.04202 0.02038 0.19545 0.11500 -0.46817 0.06564 0.06186 -0.50197 0.89668 -0.29775 -0.38980 -0.06835 0.69812 0.26642 0.56505 0.19165 0.29715 -0.43807 0.51524 1.40599 0.21869 -2.19300 0.10659 0.38581 0.84919 0.75136 0.82964 1.43702 -1.60548 -1.95506 0.25175 0.18665 0.14249 -0.30641 -0.03668 0.95337 -2.14329 -0.16869 -0.05847 0.02241 -0.01025 -0.12090 -0.00330 -0.08638 -0.00207 -0.14069 -0.00652 -0.00169 -0.00802 0.01673 -0.00129 0.01211 0.01053 0.01430 0.00837 -0.00350 -0.04335 -0.00023 -0.00109 0.00149 0.00569 -0.02243 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21360 0.78458 1.36778 0.94552 1.34895 0.52095 0.19672 0.55599 0.03288 0.01210 0.02744 0.74110 1.22726 0.97915 1.00381 1.15003 0.61629 1.79745 1.79637 1.79598 0.20979 0.20911 0.20919 0.69644 0.69242 0.68631 0.50396 0.42322 0.37583 1.13288 0.85890 0.98032 1.01775 1.12066 0.99108 1.14279 0.44791 0.37598 0.46972 1.13287 0.85890 0.98050 1.01584 1.13934 1.23266 0.88312 0.45690 0.50831 0.31910 1.15989 0.83024 0.87345 0.89468 0.95677 1.02569 0.89850 0.25120 0.25101 0.35397 1.17435 0.81387 0.75135 0.43982 0.82743 0.90599 0.84332 0.10555 0.05231 0.17764 1.17443 0.81383 0.76020 0.38514 0.88568 0.90597 0.77438 -0.13126 -0.16141 0.12365 1.17443 0.81388 0.76078 0.36719 0.89643 0.90524 0.76518 -0.17282 -0.11268 0.12492 1.17443 0.81394 0.76234 0.35882 0.88380 0.91428 0.77163 -0.12761 -0.26229 0.11625 1.17450 0.81378 0.73382 0.81181 0.92932 0.73603 0.86453 0.20791 0.00577 0.27696 1.17436 0.81396 0.74984 0.57730 0.90990 0.90810 0.80557 0.24301 0.23034 0.25726 1.17447 0.81389 0.75424 0.57531 0.83440 0.81528 0.91567 0.08244 0.02632 0.03812 1.17416 0.81426 0.71953 0.75165 0.90293 0.92256 0.91795 0.19658 0.22114 0.21343 1.17417 0.81430 0.71967 0.74630 0.94867 0.86424 0.92751 0.29130 0.14377 0.21987 1.17418 0.81428 0.72199 0.74535 0.87698 0.93631 0.92407 0.16858 0.24688 0.22380 1.17439 0.81406 0.75666 0.54313 0.83747 0.89565 0.87778 0.05736 0.13486 0.15667 1.17439 0.81406 0.75629 0.54644 0.87468 0.85737 0.88033 0.17599 0.00745 0.16055 1.17443 0.81416 0.75838 0.52398 0.86142 0.86103 0.87778 0.17141 0.02597 0.13453 1.17442 0.81415 0.75793 0.52503 0.84296 0.87678 0.88122 0.06102 0.12985 0.14287 1.17444 0.81416 0.75971 0.52954 0.85486 0.88533 0.85517 0.14576 0.14716 0.05063 0.49259 0.20669 0.51584 0.23807 0.50540 0.24368 0.50595 0.24497 0.50654 0.20929 0.50781 0.26550 0.51123 0.25185 0.50219 0.21374 0.50506 0.23989 0.50493 0.23860 0.51235 0.25449 0.50745 0.20911 0.50556 0.20203 0.51377 0.24391 0.51372 0.24248 0.51429 0.24712 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.006513 0.886296 -0.537977 -0.527550 -0.495403 -0.091637 0.469387 0.477430 0.594413 -0.554423 -0.669650 -0.030146 -0.834193 -0.849805 -0.832426 -0.248032 -0.247563 -0.203082 -0.206231 -0.216769 0.300721 0.246088 0.250918 0.249070 0.284170 0.226698 0.236917 0.284064 0.255051 0.256477 0.233154 0.283435 0.292410 0.242317 0.243797 0.238585 0.00000 -2.29256309e-01 1.17591872e+00 3.61964186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5827 2.9889 0.9200 3.1811 -114.3431 -140.5788 -136.8277 21.5741 5.2046 -6.8723 16.2401 -9.9956 -6.2445 21.5741 5.2046 -6.8723 46.0552 -3.0593 -30.0042 -4.3283 29.2263 -11.4738 26.2329 1.0738 -11.0502 -4.3549 -5755.5991 -3006.7366 -698.4241 481.2538 269.1154 445.7761 -47.4809 69.3759 -56.9981 -1506.4174 -1144.6140 -600.6999 -12.7686 -8.7242 98.4398 0 -1196.5718276 5.682E-9 3.857E-5 12.0741158,-7.4314821,-4.6426337,16.039836,3.869479,-5.1093585 C01 [X(C15H16Br1N1O2S1)] -0.2292563 1.1759187 0.3619642 @ 0.000016828 -0.000011524 -0.000002136 0.000182071 0.000135834 0.000045892 -0.000018279 0.000018362 0.000012247 -0.000036454 -0.000021165 -0.000056255 -0.000047549 -0.000039016 0.000010481 -0.000079428 0.000081026 0.000002461 0.000008212 -0.000011475 0.000012827 0.000060587 -0.000038395 0.000024791 0.000010181 0.000003198 0.000008654 0.000019227 -0.000036552 -0.000027153 -0.000014287 0.000007795 -0.000002299 -0.000148593 -0.000170387 -0.000027860 0.000043463 0.000027414 -0.000025364 -0.000025735 -0.000009971 -0.000013427 -0.000025996 0.000006517 -0.000011626 0.000064072 0.000059449 0.000007535 0.000047364 0.000020499 0.000023963 -0.000018570 -0.000009578 -0.000013173 -0.000013670 -0.000019906 -0.000002522 -0.000002843 0.000003151 -0.000013489 0.000020885 0.000017950 0.000037781 -0.000003039 -0.000004569 0.000006889 -0.000023641 0.000003953 -0.000008288 -0.000008748 0.000000424 -0.000002473 -0.000011986 0.000009928 -0.000006335 0.000001947 0.000010131 0.000014389 0.000002103 0.000009830 0.000015894 0.000001982 0.000002721 0.000025315 0.000009434 -0.000008621 -0.000005814 0.000004678 -0.000016359 -0.000000606 0.000005749 -0.000005307 0.000000129 -0.000008421 -0.000000878 0.000000238 -0.000001722 -0.000001732 -0.000004574 -0.000003792 0.000003544 -0.000003411 -0.000002623 -0.000009727 -0.000009298 -0.000003406 -0.000006563 -0.000013383 338.13499999999976 AuxInfo=1/0/N:15,14,13,20,18,19,16,17,11,9,8,7,12,10,6,1,5,3,4,2/E:(5,6)(7,8)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:36BrSO1O1NC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s6;;s1s7s9;s8s9;s2;s7;s8;s9;s12;s12;s16;s17;s18s19;s5;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000291478 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H16BrNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.13499999999976 0 1 AuxInfo=1/0/N:15,14,13,20,18,19,16,17,11,9,8,7,12,10,6,1,5,3,4,2/E:(5,6)(7,8)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:36BrSO1O1NC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s6;;s1s7s9;s8s9;s2;s7;s8;s9;s12;s12;s16;s17;s18s19;s5;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27659.inp" -scrdir="/scratch/" chk=000291478-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 000291478 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 79 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000060 0.080705 0.028594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.261735e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1641.8576921182 241 551 241 76 76 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.13499999999976 AuxInfo=1/0/N:15,14,13,20,18,19,16,17,11,9,8,7,12,10,6,1,5,3,4,2/E:(5,6)(7,8)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:36BrSO1O1NC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s6;;s1s7s9;s8s9;s2;s7;s8;s9;s12;s12;s16;s17;s18s19;s5;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.486023 0.000000 7.955828 1.633130 0.000000 6.413596 1.636147 2.855563 0.000000 5.365393 2.044618 2.887614 3.042643 0.000000 4.263480 2.920002 4.081116 3.234899 1.422506 0.000000 2.925032 3.785779 5.127849 4.050760 2.445085 1.439347 0.000000 4.798902 3.651392 4.653558 3.483238 2.496542 1.435502 2.500499 0.000000 2.923868 5.463243 6.786137 5.073885 4.283328 2.861636 2.497829 2.480502 0.000000 1.976272 4.962461 6.364704 4.861962 3.722931 2.435633 1.413717 2.822758 1.419045 0.000000 4.241825 4.876878 6.009369 4.437966 3.760671 2.444377 2.847308 1.407663 1.419027 2.418673 0.000000 6.370992 1.885664 2.867027 2.833728 3.098673 3.884275 4.120633 4.977512 6.202262 5.334210 6.012163 0.000000 3.192054 4.002898 5.265799 4.635430 2.861654 2.562944 1.512142 3.884540 3.885082 2.562377 4.358919 3.685068 0.000000 6.314253 3.710939 4.253291 3.511342 2.963887 2.567511 3.891839 1.516100 3.862482 4.338399 2.539767 5.411344 5.129776 0.000000 3.204117 6.906394 8.253812 6.352263 5.795755 4.373912 3.890808 3.853411 1.512512 2.576195 2.540895 7.584026 5.136305 5.075954 0.000000 7.157023 2.831759 3.176331 4.104973 3.706657 4.744848 4.933552 5.953542 7.232902 6.249593 7.064697 1.404315 4.180593 6.329990 8.648983 0.000000 5.973966 2.826575 4.073636 3.053027 3.973821 4.338875 4.255566 5.353950 6.108470 5.216056 6.134190 1.403806 3.825538 5.985915 7.335186 2.481694 0.000000 7.532325 4.145026 4.556073 5.224605 4.938908 5.832393 5.738192 7.112481 8.084412 6.966041 8.108077 2.408681 4.719179 7.631567 9.420341 1.414255 2.846315 0.000000 6.430536 4.141675 5.215690 4.453956 5.140909 5.510667 5.172938 6.623818 7.106444 6.065573 7.319749 2.408545 4.411207 7.351630 8.242865 2.846437 1.414403 2.458616 0.000000 7.193191 4.658106 5.408532 5.362347 5.536845 6.153371 5.836557 7.396973 8.023277 6.879110 8.215150 2.772576 4.816382 8.070565 9.232306 2.452809 2.452463 1.415600 1.414983 0.000000 6.212988 2.375267 2.658008 3.371241 1.041554 2.056890 3.305930 2.625338 4.786359 4.460484 4.000168 3.778611 3.837582 2.567725 6.272566 4.263110 4.789167 5.589797 5.997235 6.328344 0.000000 5.087963 5.638967 6.655998 5.031592 4.653645 3.438587 3.943222 2.164287 2.164116 3.410181 1.095952 6.919795 5.454820 2.734229 2.717388 8.008064 7.033740 9.095954 8.259698 9.202754 4.726944 0.000000 3.164520 4.194428 5.586725 4.638064 3.558566 3.261982 2.173303 4.514530 4.288460 2.942920 4.889530 3.485194 1.106116 5.765711 5.412774 4.073886 3.244400 4.370443 3.618075 4.159852 4.591457 5.966435 0.000000 2.954955 5.045641 6.208993 5.720624 3.694803 3.331436 2.165157 4.549523 4.183890 2.828029 4.847123 4.687783 1.104965 5.851319 5.265227 4.998822 4.822975 5.389943 5.229302 5.491466 4.573285 5.920138 1.772977 0.000000 4.284546 3.450014 4.493327 4.437628 2.345751 2.631259 2.152918 4.062052 4.646040 3.453633 4.841055 3.088199 1.099373 5.063518 6.008749 3.335538 3.594887 3.997933 4.215197 4.385910 3.271518 5.917428 1.793927 1.797746 0.000000 6.840571 3.949873 4.144741 4.155281 2.946671 2.908999 4.279058 2.193296 4.544632 4.888227 3.292368 5.666524 5.360224 1.108068 5.791505 6.374282 6.452648 7.719604 7.784100 8.334285 2.231091 3.515177 6.133871 5.992164 5.128552 0.000000 6.775101 4.712018 5.222458 4.263927 4.048671 3.479962 4.668204 2.168083 4.047822 4.835689 2.629662 6.418666 6.020346 1.102291 5.003503 7.394330 6.891125 8.686011 8.266155 9.064911 3.650326 2.357498 6.630057 6.687431 6.062959 1.778556 0.000000 6.768772 3.061845 3.538826 2.676849 2.976293 2.886721 4.235447 2.170629 4.490972 4.829489 3.260044 4.863558 5.334038 1.106049 5.732027 5.843379 5.437799 7.165751 6.842358 7.589741 2.606676 3.491624 5.823911 6.199403 5.167219 1.787348 1.784054 0.000000 3.072533 7.601604 8.918036 7.219466 6.283262 4.893956 4.246689 4.518387 2.173928 2.902425 3.284043 8.187557 5.333126 5.782429 1.105831 9.144627 7.981214 9.858352 8.800887 9.696066 6.765151 3.501152 5.680627 5.230289 6.245731 6.356282 5.745757 6.536339 0.000000 3.084178 7.165276 8.620845 6.470138 6.288978 4.889542 4.251506 4.502811 2.173280 2.907296 3.275933 7.658450 5.357788 5.748751 1.105879 8.783921 7.207785 9.443378 8.013298 9.091059 6.874192 3.486580 5.409022 5.529046 6.305790 6.562729 5.709055 6.250855 1.770967 0.000000 4.305003 7.319423 8.573833 6.643401 6.267121 4.864867 4.664615 4.033641 2.166861 3.479155 2.626478 8.205423 6.023007 4.999365 1.102392 9.316179 8.010727 10.181567 9.014547 10.040697 6.598181 2.335090 6.349357 6.216581 6.811096 5.741165 4.688645 5.693098 1.791149 1.790511 0.000000 7.706930 2.940384 2.760844 4.443961 3.616591 4.868074 5.262544 6.026365 7.562736 6.648245 7.252966 2.177074 4.593098 6.222697 9.033919 1.094487 3.463005 2.198194 3.940416 3.456156 3.938611 8.160441 4.725263 5.341819 3.599084 6.083836 7.306933 5.767531 9.499037 9.289804 9.644341 0.000000 5.671654 2.925854 4.356282 2.553594 4.078543 4.146839 4.092773 4.938116 5.556126 4.838212 5.570826 2.173465 4.012617 5.588471 6.691571 3.461125 1.094947 3.940619 2.202034 3.458210 4.879028 6.391599 3.418733 5.049397 4.010605 6.221108 6.381341 5.018500 7.435228 6.489041 7.302788 4.346829 0.000000 8.320305 5.006338 5.167838 6.208681 5.664157 6.651981 6.558547 7.963483 8.974964 7.818071 8.997762 3.406467 5.439478 8.441422 10.324498 2.174719 3.941212 1.094923 3.449942 2.182400 6.231462 9.997137 5.173220 5.972640 4.640882 8.420631 9.518680 8.006460 10.700312 10.387261 11.102917 2.533190 5.035466 0.000000 6.480685 5.001129 6.173697 5.033440 5.974114 6.147391 5.665710 7.178675 7.365524 6.352326 7.708947 3.406121 4.961566 7.989321 8.353248 3.941332 2.174665 3.450124 1.094928 2.181983 6.869592 8.616602 4.015903 5.715176 4.970351 8.525069 8.831773 7.488519 8.920188 7.981157 9.144077 5.035256 2.538474 4.353616 0.000000 7.770306 5.753467 6.465234 6.417217 6.573334 7.148106 6.711743 8.412905 8.879120 7.681648 9.170817 3.867951 5.588278 9.139619 10.020814 3.442448 3.442316 2.177136 2.176839 1.095375 7.379907 10.171775 4.855355 6.133364 5.224962 9.404820 10.128912 8.674861 10.435551 9.816241 10.875488 4.362087 4.365246 2.509222 2.509214 0.000000 C15H16BrNO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.13499999999976 AuxInfo=1/0/N:15,14,13,20,18,19,16,17,11,9,8,7,12,10,6,1,5,3,4,2/E:(5,6)(7,8)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:36BrSO1O1NC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s6;;s1s7s9;s8s9;s2;s7;s8;s9;s12;s12;s16;s17;s18s19;s5;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3493224 0.1678646 0.1247160 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= 12090 NPrTT= 60137 LenC2= 10856 LenP2D= 34128. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 3.45D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 236 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1195.87211789535 -1196.06189960163 -0.189781706288 -1195.49638974587 0.565509855760 -1195.68619816192 -0.189808416043 -1196.45678225533 -0.770584093417 -1195.13821968825 1.318562567082 -1196.34716648144 -1.208946793186 -1196.52517243760 -0.178005956165 -1196.56852367520 -0.043351237595 -1196.57090158201 -0.002377906808 -1196.57174884716 -0.000847265156 -1196.57178482636 -0.000035979200 -1196.57178788561 -0.000003059244 -1196.57178839305 -0.000000507444 -1196.57178849343 -0.000000100376 -1196.57178850015 -0.000000006728 -1196.57178850313 -0.000000002976 -1196.57178850334 -0.000000000211 -1196.57178850337 -0.000000000031 -1196.57178850334 0.000000000034 -1196.57178850 20 1.182633653643e+03 -6.082634561141e+03 2.061571426876e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=432478817. IVT= 196153 IEndB= 196153 NGot= 939524096 MDV= 514131403 LenX= 514131403 LenY= 514072881 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523491 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=432293528. 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 1.09D+03 2.66D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 4.30D+02 3.77D+00. 108 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 2.03D+00 1.80D-01. 108 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.47D-03 4.18D-03. 83 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.21D-07 3.68D-05. 11 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.30D-11 2.89D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.95D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 529 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.503 -8.311 255.398 -25.895 -1.551 149.341 617.788 42.494 504.324 -79.281 -1.827 362.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3425S Mon Apr 9 17:31:44 2018 -88.28380 -18.77018 -18.76835 -14.03600 -9.96636 -9.96431 -9.95507 -9.94150 -9.94147 -9.94058 -9.94014 -9.93683 -9.93648 -9.93613 -9.93484 -9.91736 -9.90367 -9.90180 -9.89170 -7.87597 -5.89623 -5.89403 -5.89249 -0.96719 -0.87949 -0.85005 -0.81139 -0.79983 -0.75214 -0.72191 -0.71751 -0.70765 -0.70758 -0.64623 -0.63830 -0.62207 -0.61166 -0.57807 -0.55407 -0.53439 -0.53170 -0.49578 -0.47102 -0.45680 -0.44378 -0.43623 -0.43164 -0.41654 -0.41083 -0.40597 -0.39361 -0.39059 -0.38521 -0.37724 -0.37342 -0.37232 -0.36673 -0.36238 -0.35583 -0.34537 -0.33424 -0.33308 -0.32928 -0.31704 -0.31332 -0.28492 -0.26785 -0.26181 -0.25700 -0.25608 -0.25182 -0.24823 -0.24444 -0.23774 -0.22130 -0.20806 -0.12337 -0.08236 -0.06708 -0.05087 -0.04869 -0.04220 -0.02131 -0.00457 0.01329 0.03171 0.04167 0.04710 0.06020 0.07341 0.08351 0.09528 0.09877 0.10437 0.11289 0.12280 0.12347 0.13041 0.13711 0.13828 0.14266 0.14946 0.15470 0.15828 0.16024 0.16990 0.18217 0.18419 0.18784 0.19469 0.20477 0.21379 0.22904 0.23511 0.24155 0.24739 0.24875 0.25647 0.25994 0.26479 0.27314 0.27538 0.28801 0.30082 0.30685 0.31166 0.31460 0.31975 0.32750 0.32915 0.33904 0.34122 0.34835 0.35371 0.36140 0.36796 0.37563 0.38052 0.38468 0.38840 0.39573 0.40216 0.41305 0.41942 0.42342 0.42937 0.43308 0.44035 0.44246 0.44725 0.46023 0.46632 0.46712 0.47365 0.48353 0.49415 0.50570 0.51432 0.55613 0.56302 0.57124 0.57297 0.58287 0.59206 0.60426 0.61227 0.61816 0.62799 0.63921 0.64744 0.67551 0.69092 0.69860 0.72389 0.74006 0.75685 0.76971 0.77652 0.79538 0.80477 0.83117 0.84466 0.86429 0.88021 0.89235 0.90666 0.92115 0.93811 0.95246 0.96954 0.98976 0.99815 1.01228 1.02865 1.03959 1.05877 1.06794 1.06960 1.09681 1.10902 1.12376 1.13943 1.14383 1.15261 1.15518 1.17820 1.22984 1.23251 1.25078 1.30482 1.31279 1.33303 1.36158 1.40236 1.44070 1.46199 1.59857 5.09196 5.12262 5.15557 7.41707 8.07088 22.26266 22.28179 22.50342 22.52859 22.55439 22.58562 22.60742 22.62229 22.63452 22.64469 22.65151 22.67767 22.70278 22.74374 22.80620 31.50864 41.42333 41.44019 191.66100 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.006519 0.886385 -0.537991 -0.527580 -0.495279 -0.091835 0.469623 0.477216 0.594422 -0.554477 -0.669588 -0.029881 -0.834128 -0.849824 -0.832428 -0.248238 -0.247644 -0.203091 -0.206172 -0.216800 0.300676 0.246083 0.250906 0.249056 0.284171 0.226703 0.236923 0.284068 0.255060 0.256474 0.233154 0.283447 0.292402 0.242327 0.243783 0.238597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br S O O N C C C C C C C C C C C C C C C -0.006519 0.886385 -0.537991 -0.527580 -0.194603 -0.091835 0.469623 0.477216 0.594422 -0.554477 -0.423505 -0.029881 -0.049995 -0.102130 -0.087740 0.035209 0.044758 0.039236 0.037611 0.021797 0.00000 -5.99133688e-01 -1.04874135e+00 -3.27674404e-01 3.05503209e+02 -8.31067535e+00 2.55397733e+02 -2.58950848e+01 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