Gaussian 09 GINC-KIMIK2021 CBGUSER 000199316 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 344.1229999999998 0 1 AuxInfo=1/0/N:19,20,15,16,11,12,14,18,17,9,13,10,1,8,7,6,5,3,4,2/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1,19.1/rA:33BrSO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s5s6;s9;s9;s1s10;s7s13;s11;s12;s8s15s16;s6s7;s14;s18;s5;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12567.inp" -scrdir="/scratch/" chk=000199316.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 000199316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 79 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 18 19 19 19 20 20 20 13 3 4 5 9 10 21 10 18 14 18 17 32 33 11 12 13 15 22 16 23 14 19 17 24 17 25 20 26 27 28 29 30 31 1.8739 1.4525 1.438 1.771 1.6941 1.3783 1.0358 1.3805 1.369 1.3682 1.3716 1.3866 1.0044 1.0043 1.4066 1.4061 1.4222 1.3848 1.098 1.3879 1.0996 1.4048 1.4861 1.4219 1.0856 1.4184 1.0851 1.4905 1.103 1.1025 1.1019 1.1008 1.1029 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 10 10 14 17 17 32 2 2 11 5 5 6 9 9 15 9 9 16 1 1 10 7 7 13 11 11 17 12 12 17 8 8 15 6 6 7 14 14 14 26 26 27 18 18 18 29 29 30 2 2 2 2 2 2 5 5 5 6 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 19 19 19 20 20 20 20 20 20 4 5 9 5 9 9 10 21 21 18 18 32 33 33 11 12 12 6 13 13 15 22 22 16 23 23 10 14 14 13 19 19 17 24 24 17 25 25 15 16 16 7 20 20 26 27 28 27 28 28 29 30 31 30 31 31 119.5743 98.4552 110.1725 108.3112 112.2538 106.4107 124.066 117.4614 118.2455 117.3584 118.3779 120.8593 120.8402 116.2796 120.0741 120.441 119.4806 117.5164 122.0812 120.3949 120.986 119.4861 119.525 120.8459 119.4908 119.6626 117.8375 123.2326 118.9294 120.3229 117.592 122.0851 119.2402 120.3453 120.4139 119.3249 120.1794 120.4948 119.8282 120.0363 120.119 124.609 117.3708 118.0202 112.1896 111.1578 111.3108 107.4143 107.5239 106.9903 111.2977 110.7157 111.73 107.1998 108.0831 107.6209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 4 4 5 5 2 2 21 21 18 18 10 10 18 18 14 14 32 32 33 33 2 2 12 12 2 2 11 11 5 5 6 6 9 9 22 22 9 9 23 23 1 1 10 10 7 7 7 13 13 13 11 11 24 24 12 12 25 25 6 6 6 7 7 7 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 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 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 18 18 14 14 18 18 17 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 10 21 10 21 10 21 11 12 11 12 11 12 6 13 6 13 5 13 7 20 13 19 6 20 15 16 15 16 15 22 15 22 16 23 16 23 1 14 1 14 17 24 17 24 17 25 17 25 7 19 7 19 26 27 28 26 27 28 8 16 8 16 8 15 8 15 29 30 31 29 30 31 174.2482 -11.3364 -60.6674 113.748 60.2176 -125.367 -18.9154 160.3262 -154.8421 24.3996 86.8381 -93.9203 -5.5188 175.4698 -179.8936 1.095 179.9458 -1.0254 0.6718 -179.3022 0.0249 -179.9894 -0.1681 179.8057 9.094 -172.3831 172.3249 -9.1523 179.363 -0.0173 0.1141 -179.2662 -179.2171 0.4896 0.0291 179.7357 -0.3396 179.8959 -179.3231 0.9125 0.1628 179.8934 179.5429 -0.7265 -0.4437 179.8969 179.8502 0.1908 179.8553 -0.1297 -0.3937 179.6212 -0.1157 120.1785 -120.6576 179.8698 -59.836 59.3279 177.9408 -0.5808 -1.7897 179.6888 -177.7982 0.7203 1.8601 -179.6214 -55.1187 64.0082 -176.0496 124.9056 -115.9675 3.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 172 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11175 NPrTT= 56054 LenC2= 9972 LenP2D= 31644. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 5.35D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00793 0.00889 0.00948 0.01231 0.01539 0.01809 0.01850 0.01870 0.01877 0.01895 0.01923 0.01953 0.02012 0.02035 0.02044 0.02077 0.02106 0.02145 0.02162 0.02211 0.02409 0.03177 0.03517 0.07384 0.07454 0.07504 0.07531 0.09933 0.10746 0.13517 0.14197 0.15587 0.15783 0.15984 0.15999 0.16000 0.16000 0.16001 0.16004 0.16005 0.16019 0.16162 0.16432 0.16647 0.18422 0.19078 0.22015 0.22562 0.22751 0.23427 0.24857 0.24963 0.24991 0.24998 0.25002 0.25145 0.25221 0.25726 0.27224 0.30039 0.31053 0.33336 0.33364 0.33393 0.33425 0.33469 0.33576 0.33645 0.33791 0.33898 0.33974 0.35327 0.35390 0.39903 0.41001 0.41901 0.41907 0.43266 0.43686 0.43865 0.46051 0.46844 0.46926 0.47693 0.47914 0.48476 0.48796 0.49082 0.50173 0.51327 0.55523 0.97859 RFO step: Lambda=-1.08384880D-07. 1 2 0.00105983 0.00000056 0.00000046 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.71432 3.07559 3.05541 3.54156 3.50847 2.60292 1.94139 2.58664 2.57964 2.60751 2.58269 2.62284 1.92026 1.92028 2.65906 2.65773 2.70249 2.65380 2.06845 2.65238 2.06604 2.66437 2.84968 2.70166 2.07083 2.70305 2.07100 2.85136 2.07860 2.08907 2.08906 2.08745 2.08835 2.07784 2.11505 1.72052 1.90133 1.92562 1.92588 1.85012 2.16708 1.93430 2.12085 2.05604 2.05598 2.11152 2.11110 2.06052 2.05220 2.07877 2.15088 2.05836 2.13242 2.09202 2.06400 2.09981 2.11914 2.06224 2.09572 2.12521 2.08687 2.11335 2.08297 2.09078 2.04091 2.15148 2.10320 2.08865 2.09131 2.10554 2.08830 2.08934 2.10164 2.10107 2.08046 2.18854 2.04061 2.05403 1.89953 1.94031 1.94205 1.90785 1.90895 1.86466 1.92702 1.92379 1.91869 1.87194 1.91487 1.90691 -3.05511 -0.27854 -0.82279 1.95377 1.26237 -2.24425 -0.27663 2.81139 -2.63843 0.44958 1.55976 -1.63541 -0.29560 2.87600 -3.03507 0.13653 -3.11980 -0.00749 0.01044 -3.12649 -0.00276 -3.13855 -0.00522 3.13168 0.00311 -3.13295 3.13381 -0.00226 3.09249 -0.02626 0.00687 -3.11189 -3.08661 0.06175 -0.00180 -3.13662 -0.03079 3.11122 3.14137 0.00020 -0.00439 -3.13794 3.11410 -0.01945 -0.00574 3.13603 3.12896 -0.01245 -3.13610 -0.00070 0.00507 3.14047 -0.00438 2.09792 -2.10913 -3.13994 -1.03765 1.03849 -3.13893 -0.00279 -0.00539 3.13074 -3.13904 0.00801 0.00237 -3.13376 -0.95718 1.10786 -3.07225 2.18870 -2.02944 0.07363 -0.00004 -0.00010 -0.00006 0.00004 0.00006 -0.00008 -0.00001 0.00003 0.00001 0.00005 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00006 0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00005 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00003 -0.00005 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00011 -0.00013 -0.00008 0.00046 0.00025 -0.00028 -0.00005 0.00012 -0.00002 0.00013 -0.00003 0.00006 0.00002 0.00002 -0.00007 -0.00003 0.00016 0.00008 0.00000 0.00007 -0.00004 -0.00007 -0.00008 0.00002 -0.00002 0.00002 -0.00002 -0.00005 -0.00001 0.00004 0.00003 0.00003 0.00003 0.00001 0.00011 0.00001 -0.00005 -0.00007 0.00005 -0.00008 -0.00008 0.00013 0.00018 0.00000 -0.00008 0.00003 0.00002 -0.00006 -0.00006 -0.00007 0.00015 -0.00010 0.00017 -0.00007 -0.00005 0.00009 -0.00004 -0.00008 0.00010 -0.00001 -0.00008 0.00008 0.00000 0.00007 -0.00005 -0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00009 -0.00007 -0.00002 -0.00004 0.00010 0.00012 -0.00009 -0.00007 -0.00002 0.00008 0.00007 -0.00001 0.00002 -0.00008 -0.00009 -0.00046 0.00025 -0.00036 0.00035 -0.00038 0.00032 0.00040 0.00063 0.00025 0.00048 0.00035 0.00059 0.00065 0.00064 -0.00010 -0.00012 0.00001 0.00004 -0.00007 -0.00006 0.00006 -0.00004 0.00003 0.00002 0.00026 0.00042 -0.00047 -0.00031 0.00006 0.00017 -0.00018 -0.00006 -0.00004 -0.00024 0.00020 0.00000 0.00005 0.00006 0.00003 0.00004 0.00011 0.00021 -0.00001 0.00009 -0.00014 -0.00019 0.00006 0.00001 -0.00008 0.00002 -0.00009 0.00001 -0.00001 -0.00010 0.00003 -0.00011 -0.00019 -0.00007 0.00010 -0.00006 0.00000 -0.00016 -0.00008 0.00008 -0.00003 0.00013 0.00001 0.00013 0.00006 0.00002 0.00014 0.00007 -0.00010 -0.00008 -0.00004 0.00018 0.00009 -0.00001 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00010 0.00000 -0.00011 -0.00001 0.00009 0.00018 -0.00014 -0.00016 0.00012 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00012 0.00008 0.00004 -0.00005 0.00002 0.00004 -0.00003 -0.00001 0.00005 -0.00001 0.00001 0.00001 -0.00004 0.00010 -0.00006 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00008 0.00002 0.00001 -0.00005 -0.00004 -0.00003 0.00001 0.00002 0.00004 0.00001 -0.00004 -0.00005 0.00033 -0.00017 0.00020 -0.00030 0.00040 -0.00010 0.00058 0.00043 0.00075 0.00060 0.00061 0.00046 -0.00021 -0.00031 0.00041 0.00031 -0.00004 0.00006 -0.00009 0.00008 -0.00013 0.00013 0.00013 -0.00004 0.00003 -0.00041 0.00039 -0.00006 0.00000 -0.00018 0.00016 -0.00002 -0.00002 0.00024 -0.00019 0.00008 -0.00001 0.00003 -0.00011 -0.00007 -0.00010 -0.00021 0.00008 -0.00003 0.00017 0.00027 -0.00011 0.00000 0.00015 -0.00013 0.00011 -0.00017 -0.00022 -0.00021 -0.00023 0.00005 0.00006 0.00004 -0.00035 0.00009 -0.00024 0.00019 0.00032 -0.00012 0.00021 -0.00023 -0.00002 0.00001 -0.00001 0.00013 0.00016 0.00015 -0.00021 -0.00021 -0.00012 0.00064 0.00034 -0.00028 -0.00003 0.00014 0.00001 0.00014 -0.00003 0.00006 0.00001 0.00002 -0.00007 -0.00003 0.00019 0.00008 -0.00001 0.00006 -0.00002 -0.00008 -0.00010 0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00001 0.00004 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00017 -0.00009 0.00014 0.00010 -0.00022 -0.00004 0.00030 0.00000 -0.00009 0.00003 0.00002 -0.00006 -0.00019 0.00001 0.00018 -0.00015 0.00019 -0.00003 -0.00009 0.00007 0.00002 -0.00010 0.00011 -0.00001 -0.00012 0.00018 -0.00006 0.00012 -0.00007 -0.00005 -0.00004 0.00003 0.00002 -0.00003 0.00003 0.00000 -0.00003 -0.00005 0.00008 0.00008 -0.00007 -0.00001 0.00004 0.00012 0.00013 -0.00014 -0.00011 -0.00005 0.00009 0.00009 0.00003 0.00004 -0.00012 -0.00013 -0.00013 0.00007 -0.00016 0.00004 0.00002 0.00022 0.00098 0.00106 0.00100 0.00108 0.00097 0.00105 0.00044 0.00033 0.00031 0.00019 -0.00003 0.00009 -0.00016 0.00001 -0.00007 0.00009 0.00015 -0.00002 0.00029 0.00001 -0.00009 -0.00037 0.00006 -0.00001 -0.00002 -0.00008 -0.00007 0.00000 0.00001 0.00008 0.00004 0.00009 -0.00008 -0.00003 0.00000 0.00000 0.00007 0.00006 0.00003 0.00008 -0.00004 0.00001 0.00007 -0.00011 0.00002 -0.00016 -0.00023 -0.00031 -0.00020 -0.00006 -0.00014 -0.00003 -0.00025 0.00003 -0.00025 0.00003 0.00023 -0.00004 0.00018 -0.00010 -0.00002 0.00013 0.00005 0.00014 0.00030 0.00021 3.71411 3.07537 3.05529 3.54220 3.50881 2.60263 1.94136 2.58678 2.57965 2.60765 2.58266 2.62290 1.92027 1.92029 2.65899 2.65770 2.70268 2.65387 2.06844 2.65244 2.06602 2.66429 2.84959 2.70167 2.07081 2.70306 2.07098 2.85132 2.07861 2.08911 2.08908 2.08746 2.08837 2.07788 2.11506 1.72053 1.90117 1.92553 1.92602 1.85023 2.16686 1.93427 2.12115 2.05603 2.05589 2.11155 2.11112 2.06046 2.05202 2.07878 2.15106 2.05821 2.13260 2.09198 2.06392 2.09988 2.11916 2.06214 2.09582 2.12520 2.08675 2.11352 2.08291 2.09090 2.04085 2.15142 2.10316 2.08867 2.09132 2.10551 2.08833 2.08935 2.10161 2.10102 2.08054 2.18861 2.04055 2.05402 1.89957 1.94043 1.94219 1.90771 1.90884 1.86461 1.92711 1.92388 1.91872 1.87197 1.91476 1.90678 -3.05523 -0.27847 -0.82295 1.95381 1.26239 -2.24403 -0.27565 2.81245 -2.63744 0.45066 1.56073 -1.63436 -0.29516 2.87632 -3.03476 0.13672 -3.11983 -0.00740 0.01028 -3.12648 -0.00284 -3.13846 -0.00507 3.13165 0.00340 -3.13295 3.13372 -0.00263 3.09255 -0.02627 0.00685 -3.11197 -3.08668 0.06175 -0.00179 -3.13654 -0.03075 3.11131 3.14129 0.00017 -0.00439 -3.13794 3.11416 -0.01939 -0.00572 3.13611 3.12892 -0.01244 -3.13603 -0.00080 0.00509 3.14031 -0.00461 2.09761 -2.10933 -3.14000 -1.03779 1.03846 -3.13917 -0.00277 -0.00564 3.13077 -3.13881 0.00797 0.00255 -3.13386 -0.95720 1.10799 -3.07220 2.18885 -2.02915 0.07384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000019 0.004744 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.303931e-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 1 2 2 2 2 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 18 19 19 19 20 20 20 13 3 4 5 9 10 21 10 18 14 18 17 32 33 11 12 13 15 22 16 23 14 19 17 24 17 25 20 26 27 28 29 30 31 1.9655 1.6275 1.6169 1.8741 1.8566 1.3774 1.0273 1.3688 1.3651 1.3798 1.3667 1.3879 1.0162 1.0162 1.4071 1.4064 1.4301 1.4043 1.0946 1.4036 1.0933 1.4099 1.508 1.4297 1.0958 1.4304 1.0959 1.5089 1.0999 1.1055 1.1055 1.1046 1.1051 1.0995 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 3 3 3 4 4 5 2 2 10 10 14 17 17 32 2 2 11 5 5 6 9 9 15 9 9 16 1 1 10 7 7 13 11 11 17 12 12 17 8 8 15 6 6 7 14 14 14 26 26 27 18 18 18 29 29 30 2 2 2 2 2 2 5 5 5 6 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 19 19 19 20 20 20 20 20 20 4 5 9 5 9 9 10 21 21 18 18 32 33 33 11 12 12 6 13 13 15 22 22 16 23 23 10 14 14 13 19 19 17 24 24 17 25 25 15 16 16 7 20 20 26 27 28 27 28 28 29 30 31 30 31 31 121.1834 98.5787 108.9384 110.3299 110.3448 106.0041 124.1647 110.8275 121.5159 117.8023 117.799 120.9811 120.9572 118.0589 117.5826 119.1049 123.2364 117.9356 122.1784 119.8638 118.2586 120.31 121.418 118.1577 120.0757 121.7654 119.5689 121.0859 119.3452 119.793 116.9356 123.2705 120.5046 119.6706 119.8231 120.6387 119.6507 119.7106 120.4149 120.3825 119.2018 125.394 116.9185 117.687 108.8353 111.1714 111.2715 109.3117 109.3748 106.8372 110.41 110.2249 109.9327 107.2542 109.7142 109.2582 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 9 9 3 3 4 4 5 5 2 2 21 21 18 18 10 10 18 18 14 14 32 32 33 33 2 2 12 12 2 2 11 11 5 5 6 6 9 9 22 22 9 9 23 23 1 1 10 10 7 7 7 13 13 13 11 11 24 24 12 12 25 25 6 6 6 7 7 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 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 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 18 18 14 14 18 18 17 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 10 21 10 21 10 21 11 12 11 12 11 12 6 13 6 13 5 13 7 20 13 19 6 20 15 16 15 16 15 22 15 22 16 23 16 23 1 14 1 14 17 24 17 24 17 25 17 25 7 19 7 19 26 27 28 26 27 28 8 16 8 16 8 15 8 15 29 30 31 29 30 -175.0448 -15.9593 -47.1426 111.9429 72.3284 -128.5861 -15.8495 161.0807 -151.1711 25.7592 89.3677 -93.702 -16.9367 164.7824 -173.8964 7.8227 -178.7513 -0.4292 0.5983 -179.1347 -0.1582 -179.8256 -0.2993 179.4318 0.1783 -179.505 179.5539 -0.1295 177.1869 -1.5047 0.3937 -178.2979 -176.8498 3.5381 -0.1029 -179.715 -1.764 178.2599 179.9873 0.0113 -0.2517 -179.7907 178.4246 -1.1144 -0.329 179.6812 179.2762 -0.7135 -179.6852 -0.0398 0.2905 179.9359 -0.2508 120.2018 -120.8442 -179.9055 -59.453 59.5011 -179.8472 -0.1601 -0.3089 179.3782 -179.8539 0.4589 0.1359 -179.5513 -54.8423 63.4756 -176.0269 125.4035 -116.2786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.1229999999998 AuxInfo=1/0/N:19,20,15,16,11,12,14,18,17,9,13,10,1,8,7,6,5,3,4,2/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1,19.1/rA:33BrSO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s5s6;s9;s9;s1s10;s7s13;s11;s12;s8s15s16;s6s7;s14;s18;s5;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.815285 0.000000 5.071561 1.452535 0.000000 5.458960 1.437983 2.497886 0.000000 3.068525 1.770962 2.450026 2.608502 0.000000 4.133296 3.020671 4.328368 3.167645 2.358797 0.000000 4.159787 5.334427 6.502116 5.434526 4.162070 2.426650 0.000000 8.898376 5.883994 6.525893 6.568610 6.604547 5.976610 7.530760 0.000000 5.677471 1.694113 2.584000 2.604413 2.775169 3.110277 5.429830 4.189893 0.000000 2.832476 2.787593 3.772427 3.257158 1.378323 1.380548 2.784231 6.666252 3.351370 0.000000 6.133042 2.690110 2.934266 3.853560 3.541956 4.195793 6.312693 3.685814 1.406571 4.231308 0.000000 6.396350 2.694630 3.859347 3.001881 3.617606 2.941269 5.148283 3.688427 1.406126 3.728947 2.429467 0.000000 1.873875 4.110801 4.884425 4.566733 2.450429 2.432137 2.405429 7.710971 4.697005 1.422180 5.411021 5.065195 0.000000 2.893106 5.218134 6.159458 5.499623 3.711791 2.800543 1.368202 8.085420 5.578037 2.434913 6.341629 5.638708 1.404769 0.000000 7.166972 3.981397 4.306187 5.001106 4.752520 4.946225 6.870271 2.430121 2.429383 5.206643 1.384848 2.811767 6.317248 7.061773 0.000000 7.400008 3.986334 4.992502 4.371594 4.812807 3.926671 5.806854 2.429677 2.429987 4.805172 2.810165 1.387931 6.023300 6.432994 2.461225 0.000000 7.746599 4.497819 5.176877 5.214802 5.286297 4.830830 6.637729 1.386561 2.803749 5.450755 2.421395 2.422107 6.589288 7.100674 1.421861 1.418415 0.000000 4.601912 4.385934 5.693199 4.395889 3.598483 1.369010 1.371635 6.486783 4.324286 2.348873 5.333657 3.871709 2.729354 2.353139 5.872540 4.569582 5.534213 0.000000 3.235813 6.594565 7.413184 6.895852 4.978701 4.285774 2.442090 9.347570 7.002347 3.817762 7.670186 7.102764 2.529719 1.486057 8.359259 7.838538 8.434998 3.702076 0.000000 6.092242 5.181752 6.590465 4.981480 4.802172 2.443745 2.454326 6.242353 4.817988 3.705401 5.861753 3.938173 4.219813 3.709182 6.156535 4.338845 5.478377 1.490471 4.894217 0.000000 2.549961 2.429165 2.526230 3.318273 1.035752 3.293556 4.757988 7.344910 3.557004 2.079371 4.067273 4.563004 2.640181 4.032296 5.323881 5.719390 6.042433 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0.81414 0.78450 0.32987 0.80848 0.78420 0.93111 0.19430 0.19245 -0.03181 1.17415 0.81428 0.72373 0.73120 0.90022 0.91758 0.93622 0.18334 0.20396 0.21473 1.17415 0.81428 0.72596 0.71380 0.94262 0.93914 0.86937 0.22442 0.22614 0.14932 0.46940 0.16943 0.50844 0.21596 0.50543 0.21332 0.51744 0.24372 0.51809 0.24268 0.50581 0.23105 0.50605 0.24382 0.50654 0.24557 0.50804 0.25607 0.50559 0.25178 0.50625 0.23730 0.50069 0.18770 0.50071 0.18750 -3.4142 6.1921 2.8294 7.6160 -112.1322 -148.0216 -117.3384 -14.9573 -16.1394 1.5145 13.6986 -22.1909 8.4923 -14.9573 -16.1394 1.5145 -166.7814 52.1864 199.9652 -26.7784 70.9553 79.9438 -36.7161 33.3655 70.1975 -26.7807 -4332.7899 -1769.1149 -2671.7004 -674.0123 602.9517 -436.0471 -210.7121 730.7177 -95.5222 -1002.5496 -1143.8232 -738.7915 0.1206 181.6782 -227.1447 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 0 344.1229999999998 AuxInfo=1/0/N:19,20,15,16,11,12,14,18,17,9,13,10,1,8,7,6,5,3,4,2/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1,19.1/rA:33BrSO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s5s6;s9;s9;s1s10;s7s13;s11;s12;s8s15s16;s6s7;s14;s18;s5;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.993408 0.000000 5.277418 1.627530 0.000000 5.693940 1.616856 2.826328 0.000000 3.180691 1.874112 2.659158 2.869151 0.000000 4.229237 3.116234 4.570831 3.259919 2.353160 0.000000 4.239446 5.431516 6.736955 5.457809 4.173482 2.427449 0.000000 9.512003 6.039348 6.719981 6.764661 6.848582 6.485440 8.282596 0.000000 6.067973 1.856604 2.838523 2.854560 2.979582 3.397854 5.755585 4.184198 0.000000 2.946637 2.882506 3.987209 3.398084 1.377405 1.368793 2.796808 7.121362 3.637510 0.000000 6.579551 2.801111 3.074220 4.073456 3.728386 4.534680 6.759996 3.726673 1.407115 4.558994 0.000000 6.775505 2.822260 4.108171 3.174939 3.793269 3.266307 5.505018 3.727350 1.406411 4.006135 2.475339 0.000000 1.965531 4.204470 5.076675 4.672130 2.457744 2.422439 2.413525 8.295084 5.013567 1.430096 5.807193 5.376842 0.000000 2.951765 5.320300 6.372956 5.562716 3.725948 2.802950 1.379834 8.806244 5.919759 2.451398 6.794039 5.993975 1.409925 0.000000 7.697126 4.110813 4.459070 5.213438 4.961979 5.361541 7.451539 2.445291 2.413139 5.595583 1.404328 2.843502 6.805882 7.638836 0.000000 7.867026 4.123502 5.221421 4.545940 5.011479 4.347578 6.342475 2.445536 2.410623 5.158488 2.840639 1.403581 6.446412 6.942598 2.466854 0.000000 8.294232 4.651593 5.382139 5.422783 5.514282 5.297202 7.277146 1.387948 2.796251 5.865134 2.460551 2.462188 7.102131 7.718187 1.429657 1.430392 0.000000 4.683169 4.470222 5.928727 4.416677 3.592173 1.365087 1.366702 7.151317 4.616411 2.340960 5.725345 4.216078 2.717813 2.351766 6.381253 5.078860 6.113082 0.000000 3.279367 6.721697 7.639126 6.972230 5.023979 4.309533 2.462337 10.154087 7.377483 3.862535 8.173406 7.485742 2.568013 1.507988 9.003362 8.389789 9.114717 3.716372 0.000000 6.191903 5.252294 6.831705 4.949946 4.802784 2.450541 2.461895 6.912468 5.054844 3.708314 6.216434 4.237825 4.226634 3.726618 6.635428 4.841381 6.044348 1.508875 4.921553 0.000000 2.711892 2.436565 2.588745 3.486399 1.027337 3.296530 4.808757 7.580739 3.716714 2.105248 4.223869 4.703258 2.700534 4.095892 5.518587 5.893012 6.253245 4.438351 5.193701 5.738937 0.000000 6.352872 2.905123 2.589454 4.362503 3.710420 5.040064 7.214326 4.625674 2.175472 4.768997 1.094576 3.457436 5.910468 7.044126 2.184673 3.934626 3.461710 6.299830 8.348474 6.979408 3.939125 0.000000 6.680606 2.937270 4.442941 2.762269 3.805570 2.805829 4.973254 4.627864 2.171277 3.773396 3.454830 1.093301 5.119332 5.597563 3.936329 2.186558 3.464142 3.624544 7.097710 3.496677 4.782281 4.342218 0.000000 8.294372 4.967688 5.037881 6.172133 5.738318 6.330147 8.344449 2.688610 3.410375 6.446944 2.167157 3.939322 7.577677 8.449388 1.095838 3.461091 2.191591 7.343595 9.753176 7.643711 6.167583 2.517493 5.032145 0.000000 8.572062 4.987795 6.202268 5.155758 5.814643 4.758036 6.521624 2.686777 3.408175 5.765585 3.936543 2.166342 6.998878 7.308100 3.460301 1.095924 2.191105 5.243493 8.730171 4.686178 6.753875 5.030479 2.521438 4.368100 0.000000 4.373112 7.444912 8.493240 7.572598 5.850388 4.746431 2.495335 10.479170 7.968442 4.584031 8.822413 7.899029 3.446646 2.134231 9.554549 8.715958 9.516857 3.860405 1.099948 4.795124 6.136978 9.101570 7.435940 10.336641 8.927518 0.000000 3.166853 6.966689 7.774310 7.112837 5.275758 4.835916 3.203798 10.940932 7.865570 4.238772 8.698408 8.061273 2.898849 2.168015 9.643295 9.077846 9.830495 4.372489 1.105489 5.607627 5.301560 8.790225 7.622977 10.402515 9.458435 1.798961 0.000000 3.168035 7.062758 7.838351 7.537311 5.266329 4.838390 3.208672 10.237115 7.625991 4.241207 8.253206 7.844642 2.900709 2.169260 9.038249 8.671998 9.243593 4.378160 1.105480 5.618755 5.322476 8.350788 7.597750 9.689497 9.076584 1.799656 1.775433 0.000000 6.660470 5.206438 6.774237 5.081025 4.950809 2.722641 3.222514 5.920279 4.620270 4.027318 5.671200 3.647366 4.730324 4.392959 5.889723 3.989631 5.160407 2.158568 5.637121 1.104629 5.936329 6.533670 3.070236 6.875544 3.744782 5.556876 6.414936 6.188123 0.000000 6.644213 5.177559 6.791866 4.545504 5.016992 2.779245 3.167260 7.180834 5.124725 4.057432 6.409339 4.233012 4.717618 4.346556 6.891816 4.942399 6.268920 2.156588 5.565514 1.105107 5.961875 7.184614 3.293494 7.952063 4.731274 5.468521 6.093499 6.369530 1.779222 0.000000 6.655898 6.303817 7.861440 5.993838 5.696310 3.364370 2.526274 7.703343 6.115495 4.487505 7.228692 5.287905 4.718604 3.903775 7.585014 5.775647 6.941914 2.148702 4.828001 1.099547 6.578013 7.985388 4.571632 8.560779 5.519875 4.458815 5.557951 5.547593 1.802399 1.797726 0.000000 9.975997 6.617226 7.099881 7.481764 7.397517 7.252415 9.039080 1.016157 4.787800 7.765879 4.055481 4.556730 8.900150 9.472045 2.659512 3.372237 2.100231 7.962102 10.781658 7.815456 8.041076 4.787727 5.523549 2.468928 3.700488 11.149116 11.573927 10.780176 6.829235 8.131007 8.595258 0.000000 10.068334 6.622210 7.457466 7.167124 7.420298 6.755168 8.419230 1.016166 4.786303 7.548246 4.555100 4.054488 8.708183 9.084709 3.371703 2.658944 2.099998 7.269077 10.425278 6.821005 8.225876 5.520977 4.789138 3.702255 2.466009 10.651773 11.245349 10.564585 5.776602 7.057419 7.535914 1.742578 0.000000 0.3773472 0.1443585 0.1236073 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 229 229 229 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11175 NPrTT= 56054 LenC2= 9814 LenP2D= 30834. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 6.13D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1243.96919508047 -1243.88535481051 0.083840269960 -1244.34652205305 -0.461167242536 -1244.45940965258 -0.112887599534 -1244.58611981784 -0.126710165259 -1244.60013542077 -0.014015602927 -1244.60159115750 -0.001455736730 -1244.60211783635 -0.000526678849 -1244.60216954310 -0.000051706751 -1244.60217141852 -0.000001875423 -1244.60217212117 -0.000000702649 -1244.60217217303 -0.000000051862 -1244.60217217908 -0.000000006047 -1244.60217217954 -0.000000000462 -1244.60217217976 -0.000000000216 -1244.60217217975 0.000000000007 -1244.60217218 16 1.232510684200e+03 -6.295685461012e+03 2.127984816374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249436. IVT= 187111 IEndB= 187111 NGot= 939524096 MDV= 554846671 LenX= 554846671 LenY= 554791005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.34323960e+00 2.43614671e+00 1.11317702e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 16 8 8 7 7 7 7 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 0.003746882 -0.001765492 -0.034361852 0.014199003 0.111447947 -0.010049251 -0.099793648 -0.063699374 -0.134433497 0.095418897 -0.120399447 0.116339209 0.028624136 0.026498670 -0.017680365 0.005509269 -0.000084006 -0.006749726 -0.001066162 0.000278860 0.010812334 0.001608687 -0.006104000 -0.002255611 -0.035967286 0.045923853 0.039571419 -0.001967254 0.000762166 0.013326984 -0.000424137 -0.007539894 -0.018961420 0.014170524 -0.010345513 0.007915335 -0.004340610 -0.000443021 0.023999911 -0.002755684 -0.001417705 0.003255294 0.001493839 0.002004034 0.007192621 -0.003663978 -0.000055926 -0.003800880 -0.007012903 0.011232961 0.004679659 0.000832146 0.000133067 -0.015758746 0.012823254 0.008903000 -0.005213472 0.003193433 0.002834385 0.012879772 -0.005029387 -0.002849994 0.009318078 0.001054976 -0.000774908 0.001262557 -0.003277458 0.001048735 -0.003317598 -0.005175020 0.002857024 -0.002179221 0.001192479 0.001601416 0.006446132 -0.003878888 -0.002602368 0.002902236 0.000613491 -0.001616237 -0.002694928 -0.001204077 0.000675262 -0.003119915 -0.003413690 -0.000365733 -0.000333182 -0.000826377 -0.002319177 0.000220645 -0.000075929 -0.000633899 -0.003963857 -0.009144196 0.004702238 -0.006360880 0.004535666 0.002113074 0.011112213 0.134433497 0.030710645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1244.67509139289 -1244.67511141448 -0.000020021590 -1244.67510461912 0.000006795360 -1244.67511184689 -0.000007227766 -1244.67511208465 -0.000000237761 -1244.67511211599 -0.000000031342 -1244.67511212061 -0.000000004619 -1244.67511212073 -0.000000000121 -1244.67511212072 0.000000000010 -1244.67511212 9 1.230820763512e+03 -6.174173334301e+03 2.068559044896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249436. IVT= 187111 IEndB= 187111 NGot= 939524096 MDV= 554846671 LenX= 554846671 LenY= 554791005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.21530 0.79350 1.36742 1.35242 0.93975 0.53598 0.54004 0.19206 0.02512 0.02392 0.01079 0.74104 1.22736 0.97804 1.00474 1.14729 0.57852 1.79653 1.79664 1.79687 0.20922 0.20933 0.20825 0.69323 0.69252 0.70753 0.42295 0.46332 0.33288 1.13286 0.85889 0.97964 1.01283 1.10814 1.18556 0.97145 0.43980 0.47553 0.37483 1.13288 0.85885 0.98375 1.01652 1.11490 1.06759 1.07520 0.42804 0.40137 0.40687 1.15936 0.83086 0.82077 0.85760 1.02774 1.05469 0.95831 0.31733 0.38650 0.25244 1.15969 0.83032 0.88234 0.75139 1.03898 0.94385 0.96556 0.23803 0.24812 0.01536 1.15981 0.83023 0.89373 0.74764 1.02303 0.94434 0.95085 0.22761 0.29342 0.00169 1.15903 0.83141 0.81200 0.75886 1.02528 1.13046 1.00048 0.28474 0.43509 0.24899 1.17438 0.81396 0.74610 0.56870 0.86062 0.85029 0.88608 0.07212 0.13393 -0.01598 1.17439 0.81407 0.77934 0.18168 0.85009 0.81445 0.89288 0.00558 0.10025 -0.05932 1.17440 0.81406 0.75660 0.54018 0.86513 0.80170 0.94367 0.01477 0.11999 0.19154 1.17441 0.81401 0.76114 0.52634 0.92162 0.79892 0.88652 0.12828 0.13757 -0.00449 1.17443 0.81390 0.73134 0.75428 0.90963 0.90099 0.74686 0.15711 0.24031 -0.00520 1.17449 0.81397 0.77636 0.32054 0.87411 0.79072 0.86884 0.02457 0.12129 -0.03805 1.17431 0.81417 0.74540 0.54011 0.90458 0.84696 0.88290 0.20145 0.22307 0.05790 1.17431 0.81416 0.74488 0.54541 0.87324 0.84532 0.91744 0.08710 0.22309 0.18846 1.17447 0.81412 0.77382 0.30620 0.86401 0.78593 0.89750 -0.07882 0.09541 -0.14903 1.17449 0.81415 0.78439 0.33559 0.81788 0.77386 0.93042 0.20029 0.19437 -0.02668 1.17418 0.81429 0.72450 0.73240 0.88722 0.91733 0.93655 0.17750 0.20483 0.20890 1.17418 0.81430 0.72664 0.71318 0.94393 0.93682 0.85933 0.22255 0.22122 0.14622 0.47537 0.16844 0.50692 0.20811 0.50566 0.20959 0.51323 0.25405 0.51355 0.25435 0.50681 0.23345 0.50456 0.24478 0.50485 0.24689 0.50610 0.26255 0.50465 0.25282 0.50753 0.23962 0.49367 0.18990 0.49370 0.18973 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br S O O N N N N 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 0.003703 0.993723 -0.539528 -0.485968 -0.665595 -0.073657 -0.072346 -0.686334 -0.090192 0.446600 -0.222032 -0.144316 -0.423648 0.273138 -0.390837 -0.413405 0.516399 0.001253 -0.777712 -0.758373 0.356183 0.284971 0.284749 0.232726 0.232103 0.259739 0.250668 0.248254 0.231354 0.242532 0.252851 0.316427 0.316568 0.00000 -1.50060972e+00 2.40711095e+00 1.25618404e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8142 6.1183 3.1929 7.8852 -108.4476 -148.0150 -119.0772 -15.0912 -16.8029 2.7712 16.7323 -22.8351 6.1028 -15.0912 -16.8029 2.7712 -202.0458 37.7416 214.3640 -28.8188 73.4042 88.6407 -44.1473 31.8326 74.0220 -30.9658 -4993.0918 -1633.4935 -2893.4772 -760.8469 700.2451 -468.8498 -179.0308 871.1366 -65.2224 -1133.5256 -1295.0313 -759.0540 37.3120 236.2268 -250.3360 0 -1244.6751121 9.895E-9 3.491E-5 12.4400529,-16.9773227,4.5372698,-11.2199211,-12.4925088,2.0603513 C01 [X(C12H13Br1N4O2S1)] -1.5006097 2.4071109 1.256184 @ -0.000013486 -0.000004264 0.000039831 0.000000744 -0.000105537 -0.000041537 0.000042021 0.000040608 0.000077849 -0.000032281 0.000026846 -0.000039831 0.000105214 0.000063517 -0.000016370 -0.000022224 -0.000031193 0.000044600 0.000012270 0.000001614 0.000061045 -0.000003828 0.000009354 0.000007335 -0.000081294 0.000070758 0.000067555 -0.000089354 -0.000053521 -0.000039284 0.000035041 -0.000045957 -0.000035905 0.000035417 -0.000019394 -0.000024511 0.000082894 0.000047192 -0.000097226 -0.000026194 -0.000014674 -0.000025316 -0.000026602 0.000025700 0.000010117 -0.000006873 0.000015217 0.000023870 0.000017625 -0.000028052 -0.000018978 0.000016886 0.000031585 -0.000011099 -0.000057346 -0.000032914 0.000022307 -0.000018640 -0.000022813 -0.000041326 -0.000016241 -0.000016215 0.000013693 -0.000001220 0.000003482 0.000003321 -0.000002892 0.000004652 0.000003043 0.000003565 -0.000001309 0.000004985 -0.000001890 0.000001721 -0.000002192 0.000008412 0.000001924 -0.000007482 0.000017000 -0.000000519 -0.000006486 0.000010678 0.000008124 -0.000007919 0.000002243 0.000007550 0.000006278 0.000009691 -0.000000567 0.000009968 0.000005252 0.000002715 0.000010111 -0.000004112 0.000007861 0.000002019 -0.000000474 0.000006510 0.000007536 344.1229999999998 AuxInfo=1/0/N:19,20,15,16,11,12,14,18,17,9,13,10,1,8,7,6,5,3,4,2/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1,19.1/rA:33BrSO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s5s6;s9;s9;s1s10;s7s13;s11;s12;s8s15s16;s6s7;s14;s18;s5;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000199316 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H13BrN4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.1229999999998 0 1 AuxInfo=1/0/N:19,20,15,16,11,12,14,18,17,9,13,10,1,8,7,6,5,3,4,2/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1,19.1/rA:33BrSO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s5s6;s9;s9;s1s10;s7s13;s11;s12;s8s15s16;s6s7;s14;s18;s5;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5018.inp" -scrdir="/scratch/" chk=000199316-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 000199316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 79 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 (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| 0.000175 0.000043 0.106475 0.023115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.628878e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1630.1184463978 235 539 235 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.1229999999998 AuxInfo=1/0/N:19,20,15,16,11,12,14,18,17,9,13,10,1,8,7,6,5,3,4,2/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1,19.1/rA:33BrSO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s5s6;s9;s9;s1s10;s7s13;s11;s12;s8s15s16;s6s7;s14;s18;s5;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.993409 0.000000 5.277418 1.627530 0.000000 5.693940 1.616857 2.826328 0.000000 3.180691 1.874112 2.659158 2.869151 0.000000 4.229237 3.116233 4.570831 3.259919 2.353160 0.000000 4.239446 5.431516 6.736954 5.457809 4.173482 2.427449 0.000000 9.512002 6.039346 6.719980 6.764660 6.848581 6.485439 8.282595 0.000000 6.067972 1.856604 2.838523 2.854560 2.979581 3.397853 5.755584 4.184198 0.000000 2.946638 2.882506 3.987208 3.398085 1.377405 1.368793 2.796808 7.121361 3.637509 0.000000 6.579551 2.801111 3.074220 4.073456 3.728386 4.534680 6.759996 3.726672 1.407115 4.558994 0.000000 6.775505 2.822259 4.108171 3.174939 3.793269 3.266306 5.505017 3.727350 1.406411 4.006134 2.475339 0.000000 1.965531 4.204470 5.076675 4.672131 2.457744 2.422438 2.413525 8.295083 5.013566 1.430096 5.807193 5.376842 0.000000 2.951765 5.320301 6.372955 5.562717 3.725948 2.802950 1.379834 8.806244 5.919759 2.451398 6.794040 5.993975 1.409925 0.000000 7.697126 4.110813 4.459069 5.213438 4.961979 5.361541 7.451539 2.445290 2.413140 5.595582 1.404328 2.843503 6.805882 7.638837 0.000000 7.867026 4.123502 5.221421 4.545940 5.011479 4.347579 6.342475 2.445535 2.410623 5.158487 2.840639 1.403581 6.446412 6.942598 2.466854 0.000000 8.294231 4.651593 5.382139 5.422783 5.514282 5.297202 7.277146 1.387947 2.796251 5.865133 2.460551 2.462188 7.102131 7.718187 1.429657 1.430392 0.000000 4.683169 4.470222 5.928726 4.416678 3.592173 1.365087 1.366702 7.151316 4.616411 2.340960 5.725345 4.216077 2.717813 2.351767 6.381253 5.078860 6.113081 0.000000 3.279367 6.721698 7.639126 6.972230 5.023979 4.309533 2.462337 10.154087 7.377483 3.862535 8.173406 7.485742 2.568014 1.507988 9.003362 8.389789 9.114717 3.716373 0.000000 6.191903 5.252294 6.831705 4.949947 4.802783 2.450541 2.461894 6.912468 5.054844 3.708314 6.216434 4.237825 4.226633 3.726617 6.635429 4.841382 6.044349 1.508874 4.921553 0.000000 2.711892 2.436566 2.588745 3.486399 1.027337 3.296530 4.808757 7.580738 3.716714 2.105248 4.223869 4.703258 2.700534 4.095892 5.518587 5.893013 6.253245 4.438351 5.193701 5.738936 0.000000 6.352872 2.905123 2.589455 4.362504 3.710420 5.040064 7.214326 4.625674 2.175472 4.768997 1.094576 3.457436 5.910468 7.044127 2.184672 3.934626 3.461710 6.299830 8.348474 6.979408 3.939126 0.000000 6.680606 2.937269 4.442940 2.762268 3.805569 2.805829 4.973254 4.627863 2.171277 3.773396 3.454830 1.093301 5.119331 5.597563 3.936330 2.186559 3.464142 3.624544 7.097709 3.496677 4.782281 4.342218 0.000000 8.294372 4.967687 5.037881 6.172133 5.738318 6.330147 8.344448 2.688609 3.410375 6.446944 2.167156 3.939322 7.577676 8.449387 1.095838 3.461090 2.191590 7.343594 9.753176 7.643711 6.167582 2.517493 5.032145 0.000000 8.572061 4.987794 6.202267 5.155757 5.814642 4.758035 6.521623 2.686777 3.408174 5.765583 3.936542 2.166341 6.998877 7.308100 3.460301 1.095924 2.191105 5.243492 8.730170 4.686178 6.753874 5.030478 2.521438 4.368100 0.000000 4.373112 7.444912 8.493240 7.572598 5.850388 4.746432 2.495335 10.479170 7.968441 4.584031 8.822414 7.899029 3.446646 2.134230 9.554549 8.715959 9.516857 3.860406 1.099948 4.795123 6.136978 9.101570 7.435940 10.336641 8.927518 0.000000 3.166854 6.966690 7.774310 7.112839 5.275759 4.835917 3.203799 10.940932 7.865570 4.238773 8.698409 8.061273 2.898850 2.168015 9.643295 9.077847 9.830495 4.372489 1.105489 5.607627 5.301561 8.790226 7.622977 10.402515 9.458435 1.798960 0.000000 3.168035 7.062758 7.838351 7.537312 5.266329 4.838390 3.208672 10.237115 7.625991 4.241208 8.253207 7.844642 2.900709 2.169260 9.038249 8.671998 9.243593 4.378160 1.105481 5.618755 5.322476 8.350789 7.597750 9.689497 9.076583 1.799656 1.775433 0.000000 6.660470 5.206437 6.774236 5.081025 4.950809 2.722641 3.222514 5.920278 4.620269 4.027318 5.671200 3.647366 4.730324 4.392960 5.889723 3.989631 5.160407 2.158568 5.637122 1.104630 5.936329 6.533670 3.070236 6.875543 3.744781 5.556876 6.414937 6.188124 0.000000 6.644213 5.177559 6.791866 4.545505 5.016992 2.779245 3.167260 7.180833 5.124725 4.057432 6.409339 4.233012 4.717618 4.346556 6.891816 4.942400 6.268921 2.156587 5.565514 1.105107 5.961875 7.184614 3.293494 7.952063 4.731274 5.468520 6.093499 6.369531 1.779223 0.000000 6.655897 6.303816 7.861439 5.993838 5.696309 3.364370 2.526274 7.703343 6.115494 4.487505 7.228692 5.287904 4.718604 3.903775 7.585014 5.775647 6.941914 2.148701 4.828001 1.099547 6.578013 7.985387 4.571632 8.560778 5.519874 4.458815 5.557951 5.547593 1.802399 1.797726 0.000000 9.975997 6.617225 7.099880 7.481763 7.397516 7.252415 9.039079 1.016157 4.787800 7.765878 4.055481 4.556730 8.900150 9.472045 2.659512 3.372236 2.100230 7.962101 10.781658 7.815456 8.041075 4.787727 5.523549 2.468928 3.700488 11.149115 11.573927 10.780176 6.829234 8.131007 8.595257 0.000000 10.068333 6.622209 7.457465 7.167123 7.420297 6.755168 8.419230 1.016166 4.786302 7.548245 4.555099 4.054487 8.708182 9.084709 3.371702 2.658943 2.099997 7.269077 10.425279 6.821005 8.225876 5.520976 4.789138 3.702255 2.466009 10.651773 11.245349 10.564585 5.776601 7.057419 7.535914 1.742577 0.000000 C12H13BrN4O2S 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 0 344.1229999999998 AuxInfo=1/0/N:19,20,15,16,11,12,14,18,17,9,13,10,1,8,7,6,5,3,4,2/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1,19.1/rA:33BrSO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s5s6;s9;s9;s1s10;s7s13;s11;s12;s8s15s16;s6s7;s14;s18;s5;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3773472 0.1443585 0.1236073 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11175 NPrTT= 56054 LenC2= 9814 LenP2D= 30834. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 6.13D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1243.99363359580 -1243.50000683516 0.493626760641 -1244.12568830392 -0.625681468757 -1244.29140679766 -0.165718493738 -1244.56928260674 -0.277875809085 -1244.63072220763 -0.061439600885 -1244.66860355722 -0.037881349595 -1244.67434508431 -0.005741527089 -1244.67497400204 -0.000628917727 -1244.67517835480 -0.000204352756 -1244.67518404247 -0.000005687677 -1244.67518528281 -0.000001240337 -1244.67518546558 -0.000000182772 -1244.67518548142 -0.000000015833 -1244.67518548414 -0.000000002723 -1244.67518548497 -0.000000000827 -1244.67518548509 -0.000000000126 -1244.67518548514 -0.000000000044 -1244.67518548514 -0.000000000010 -1244.67518549 19 1.230820420384e+03 -6.174172840285e+03 2.068558788018e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=391249820. IVT= 187495 IEndB= 187495 NGot= 939524096 MDV= 554846287 LenX= 554846287 LenY= 554790621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523527 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=391072402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 101 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 5.78D+02 8.69D+00. AX will form 101 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.52D+02 2.23D+00. 99 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.11D+00 1.20D-01. 99 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 7.63D-04 2.36D-03. 84 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.64D-07 2.93D-05. 17 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.88D-11 4.49D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 6.66D-15 6.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.73D-15 Solved reduced A of dimension 502 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.394 -20.028 231.598 13.599 12.106 148.870 457.910 -59.202 527.819 27.333 53.694 323.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2801.500S Thu Nov 2 15:56:43 2017 -88.31411 -18.77183 -18.76721 -14.04738 -14.03716 -14.01167 -14.00444 -10.01154 -9.98284 -9.98222 -9.97315 -9.97255 -9.95555 -9.93804 -9.93570 -9.92835 -9.92764 -9.90011 -9.89503 -7.90400 -5.92365 -5.92270 -5.92112 -0.98525 -0.92580 -0.88737 -0.87110 -0.86579 -0.81272 -0.79802 -0.77831 -0.72427 -0.71076 -0.70561 -0.67032 -0.65560 -0.63651 -0.59245 -0.58747 -0.56656 -0.55158 -0.51267 -0.50281 -0.50154 -0.49532 -0.46835 -0.44375 -0.42447 -0.41853 -0.41629 -0.41271 -0.40369 -0.39458 -0.39281 -0.38118 -0.37558 -0.36986 -0.36254 -0.35899 -0.35210 -0.34377 -0.33160 -0.31104 -0.30595 -0.29548 -0.28029 -0.26911 -0.25806 -0.25452 -0.25126 -0.24842 -0.24534 -0.24087 -0.21795 -0.20733 -0.20210 -0.09991 -0.07349 -0.06936 -0.06211 -0.05874 -0.05554 -0.01831 0.00624 0.01791 0.02943 0.03851 0.04506 0.04943 0.06756 0.08004 0.08363 0.08464 0.08980 0.10507 0.12901 0.13267 0.13827 0.14507 0.14760 0.15251 0.15615 0.15799 0.17798 0.18207 0.18592 0.19410 0.20753 0.21044 0.21721 0.22493 0.23861 0.25044 0.26084 0.26279 0.26477 0.27048 0.27409 0.27849 0.28083 0.29497 0.30405 0.31322 0.32281 0.32326 0.33553 0.33963 0.34775 0.35577 0.36239 0.36634 0.37010 0.37534 0.37788 0.38163 0.38882 0.38976 0.39558 0.39775 0.41256 0.41500 0.42377 0.43229 0.43300 0.44275 0.44839 0.45451 0.46364 0.46768 0.48332 0.49511 0.51659 0.52722 0.53894 0.54732 0.55938 0.57029 0.58395 0.59663 0.60273 0.61294 0.61957 0.63175 0.64018 0.65179 0.66609 0.68161 0.69898 0.71616 0.72698 0.73648 0.76107 0.77383 0.78281 0.79968 0.81273 0.83381 0.86177 0.87705 0.87982 0.88499 0.90026 0.91690 0.92631 0.94220 0.94924 0.96174 0.98713 1.01665 1.02639 1.03488 1.04078 1.05453 1.07381 1.08848 1.09800 1.11380 1.16054 1.16787 1.19090 1.21833 1.23075 1.28949 1.32237 1.33395 1.37669 1.39668 1.43302 1.45379 1.49407 1.59770 5.06179 5.09122 5.14299 7.38867 8.07216 22.25494 22.32892 22.45055 22.51289 22.54308 22.55339 22.60691 22.62955 22.63244 22.68467 22.70023 22.75508 31.46480 31.48646 31.51965 31.55354 41.43300 41.45149 191.63163 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br S O O N N N N 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 0.003773 0.993890 -0.539476 -0.486009 -0.665563 -0.073618 -0.072357 -0.686376 -0.090463 0.446476 -0.222229 -0.143949 -0.423693 0.273086 -0.390865 -0.413524 0.516534 0.001280 -0.777641 -0.758346 0.356182 0.285020 0.284667 0.232741 0.232127 0.259719 0.250662 0.248246 0.231350 0.242514 0.252843 0.316429 0.316570 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 N N N C C C C C C C C C C C C 0.003773 0.993890 -0.539476 -0.486009 -0.309380 -0.073618 -0.072357 -0.053378 -0.090463 0.446476 0.062791 0.140718 -0.423693 0.273086 -0.158124 -0.181397 0.516534 0.001280 -0.019013 -0.031640 0.00000 -1.72843395e+00 1.53902586e+00 -2.06552500e+00 2.79393993e+02 -2.00277903e+01 2.31598485e+02 1.35988569e+01 1.21064470e+01 1.48870268e+02 -0.0010 -0.0009 0.0009 2.4771 4.1330 8.7524 21.5225 23.4511 51.4482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2967 23.4439 51.4151 55.2013 57.5247 72.7516 82.7300 116.6773 126.2434 135.3083 166.1024 186.1870 216.0364 225.2836 231.7545 244.8068 266.0332 291.1789 302.3972 308.7652 327.3057 397.6873 403.5758 412.9036 415.5603 420.2091 440.9928 471.0882 516.3334 521.7521 528.2003 565.2926 598.7279 615.2301 622.7527 637.9936 644.9326 685.8929 718.5046 766.5105 802.4358 810.9448 817.1896 834.1954 925.5421 932.0462 948.4898 959.4200 965.2948 979.9655 998.9374 1021.9871 1034.0621 1041.2043 1051.3659 1057.1656 1082.1179 1133.1154 1185.2905 1214.9204 1276.8856 1303.2992 1324.7119 1329.5035 1365.0118 1392.0247 1394.8225 1401.8973 1436.4959 1437.4290 1445.4398 1460.1691 1462.7173 1463.5861 1487.0851 1490.4781 1531.5314 1585.7129 1614.0205 1648.1254 2990.7442 2995.6469 3069.1170 3077.0629 3126.8628 3132.6008 3135.5943 3137.9813 3165.4366 3181.4018 3497.3986 3561.7850 3700.5929 6.9282 4.9898 3.0675 2.5673 1.4510 7.6130 6.4902 7.9528 1.0493 7.3749 5.4865 5.1407 6.3383 8.1548 5.3732 7.8342 6.3200 4.7100 5.3895 5.5429 5.5768 4.5569 3.7215 1.5457 1.4865 8.6632 1.3038 3.3004 1.5542 2.2312 6.6127 3.7299 6.3484 5.8870 6.7838 5.5234 5.5632 4.1628 2.9157 6.3761 5.9912 1.2943 8.6728 1.8312 2.9011 4.0962 1.3883 4.8784 1.5956 5.1633 5.1039 1.4479 1.6901 1.5779 2.5110 1.6009 2.7718 1.1934 1.1143 2.4807 2.5089 1.2870 2.5929 4.2467 3.1793 1.3607 1.4041 5.4748 3.0503 3.8218 2.1906 1.0570 1.1115 1.0545 2.6086 2.9465 7.7395 7.4214 4.7828 1.2273 1.0380 1.0378 1.0967 1.0971 1.0991 1.0993 1.0899 1.0896 1.0959 1.0949 1.0781 1.0452 1.1040 0.0019 0.0016 0.0048 0.0046 0.0028 0.0237 0.0262 0.0638 0.0099 0.0796 0.0892 0.1050 0.1743 0.2439 0.1700 0.2766 0.2635 0.2353 0.2904 0.3113 0.3520 0.4246 0.3571 0.1553 0.1512 0.9013 0.1494 0.4315 0.2441 0.3579 1.0870 0.7023 1.3408 1.3129 1.5501 1.3246 1.3633 1.1539 0.8869 2.2072 2.2729 0.5015 3.4124 0.7508 1.4642 2.0966 0.7359 2.6457 0.8760 2.9215 3.0007 0.8910 1.0648 1.0078 1.6353 1.0542 1.9123 0.9028 0.9224 2.1573 2.4101 1.2880 2.6809 4.4227 3.4902 1.5535 1.6095 6.3394 3.7086 4.6526 2.6966 1.3278 1.4011 1.3309 3.3988 3.8566 10.6959 10.9947 7.3409 1.9641 5.4700 5.4872 6.0866 6.1205 6.3312 6.3561 6.3138 6.3213 6.4699 6.5291 7.7698 7.8127 8.9076 1.7553 1.0449 0.4009 0.1037 0.5284 0.6651 0.0644 2.0251 0.8069 0.5969 2.9465 1.7007 1.5148 7.3373 4.5649 0.9966 2.3515 26.8899 1.2469 5.4958 9.5871 14.6903 3.1292 0.0777 0.5138 93.2815 285.2231 154.7703 67.4998 69.1952 0.8950 1.1574 4.1198 21.3348 0.8894 29.6366 79.3443 149.4563 2.8812 5.5456 40.2507 2.3742 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