Gaussian 09 GINC-KIMIK2029 CBGUSER 000178952 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 294.1254999999998 0 1 AuxInfo=1/0/N:17,16,12,4,11,9,10,7,5,15,8,6,13,14,1,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29BrSNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s2s10s13;s1s11;s12s15;s2;s4;s4;s9;s10;s11;s12;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7173.inp" -scrdir="/scratch/" chk=000178952.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000178952 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 79 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 16 17 17 17 15 14 17 13 25 26 5 7 18 19 6 9 8 10 8 11 12 13 20 14 21 15 22 16 23 14 16 24 27 28 29 1.8921 1.7936 1.8129 1.4159 1.0112 1.0114 1.5146 1.5146 1.0938 1.0939 1.413 1.3839 1.4472 1.3849 1.413 1.3837 1.3849 1.3959 1.0853 1.3984 1.0859 1.3961 1.0852 1.3982 1.0849 1.4055 1.4056 1.0878 1.0932 1.0934 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 13 13 25 5 5 5 7 7 18 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 2 2 10 1 1 11 12 12 15 2 2 2 27 27 28 2 3 3 3 4 4 4 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 25 26 26 7 18 19 18 19 19 6 9 9 8 10 10 8 11 11 7 12 12 13 20 20 14 21 21 15 22 22 16 23 23 9 14 14 10 13 13 11 16 16 15 24 24 27 28 29 28 29 29 101.3799 120.1969 119.6491 120.154 101.7486 110.7417 110.7473 110.7482 110.7527 111.6962 110.4987 128.0044 121.4969 108.6277 120.5294 130.8429 110.497 128.002 121.5011 108.628 130.8409 120.5311 117.9616 120.5023 121.5362 118.2576 120.1025 121.6374 117.9584 120.4092 121.6323 118.2571 121.6455 120.0974 118.0338 121.1571 120.8091 117.5476 121.5069 120.9455 119.6704 119.5246 120.8049 120.9474 118.6564 120.3962 109.0551 110.4197 110.9329 108.567 108.3517 109.4549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 25 25 26 26 7 7 18 18 19 19 5 5 18 18 19 19 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 3 3 9 9 1 1 11 11 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 17 17 17 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 10 13 27 28 29 9 14 9 14 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 20 13 20 7 12 7 12 14 21 14 21 6 12 6 12 15 22 15 22 16 23 16 23 3 14 3 14 2 13 2 13 1 16 1 16 15 24 15 24 2 10 2 10 12 24 12 24 59.9975 -119.8878 173.6406 54.4281 -67.1001 0.0866 -179.9182 -179.9997 -0.0045 -0.0206 179.9684 -117.7748 62.2142 117.7413 -62.2697 0.0242 -179.9534 117.7737 -62.2038 -117.7338 62.2887 0.0102 179.9942 -179.9796 0.0043 -179.9868 -0.0011 0.0012 179.9869 0.0058 179.9653 -179.9759 -0.0164 0.0095 179.4345 179.9894 -0.5857 -0.0196 -179.984 179.9597 -0.0047 179.9692 -0.0171 -0.0062 -179.9924 -179.9368 0.0289 0.0187 179.9843 179.9746 -0.0206 -0.0109 179.9939 -179.9149 -0.0289 0.6694 -179.4446 -179.9731 0.0029 0.013 179.9889 -0.022 179.9872 -179.9882 0.0211 -0.0784 -179.9599 179.9166 0.0352 179.9874 -0.022 0.0115 -179.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 8385 NPrTT= 41705 LenC2= 7617 LenP2D= 25034. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 2.41D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00504 0.00888 0.01161 0.01377 0.01547 0.01628 0.01761 0.01844 0.01880 0.01970 0.02031 0.02056 0.02089 0.02095 0.02202 0.02208 0.02218 0.02221 0.02225 0.02230 0.03175 0.04898 0.06790 0.08482 0.09280 0.09891 0.10287 0.13561 0.15971 0.16000 0.16000 0.16000 0.16011 0.16017 0.16057 0.16081 0.16249 0.18703 0.20978 0.22534 0.23178 0.23623 0.24067 0.24256 0.24651 0.24859 0.25001 0.25047 0.25274 0.25297 0.25922 0.26614 0.30058 0.30246 0.34293 0.34380 0.34439 0.34469 0.34533 0.35077 0.35307 0.35354 0.35400 0.35472 0.37582 0.37884 0.40608 0.42450 0.42813 0.43056 0.43836 0.44230 0.45683 0.45803 0.45811 0.46670 0.47363 0.47510 0.47935 0.51088 RFO step: Lambda=-5.90840072D-07. 1 2 3 0.00127575 0.00000309 0.00000000 0.00001230 0.00001200 0.00001200 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 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 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 3.72191 3.49122 3.59169 2.62672 1.91929 1.92976 2.88289 2.88292 2.09294 2.09303 2.70210 2.64338 2.77993 2.66736 2.70243 2.65406 2.66993 2.70217 2.07288 2.66371 2.06934 2.67266 2.06755 2.67448 2.06985 2.71519 2.66834 2.06688 2.08132 2.07992 2.07825 1.73071 2.11000 2.06355 2.09159 1.79493 1.95340 1.95320 1.95176 1.95117 1.86164 1.91747 2.24960 2.11608 1.89838 2.08818 2.29662 1.92009 2.24994 2.11315 1.89390 2.29413 2.09516 2.08800 2.11198 2.08317 2.08731 2.12045 2.07542 2.05562 2.12149 2.10607 2.08426 2.11467 2.08425 2.11194 2.09716 2.07408 2.09055 2.07990 2.11252 2.07229 2.07617 2.13473 2.08345 2.10277 2.09697 1.86110 1.91447 1.90868 1.92523 1.92525 1.92792 1.69726 -1.46637 3.06249 0.97775 -1.13906 0.05159 -3.09253 2.98987 -0.15425 0.00139 -3.13141 -2.09627 1.05412 2.09824 -1.03456 -0.00033 3.14008 2.09845 -1.04433 -2.09858 1.04183 -0.00193 3.13850 3.13165 -0.01110 3.13643 0.00345 0.00451 -3.12847 0.00170 -3.13859 -3.13854 0.00435 0.00141 -3.13893 3.14153 0.00119 -0.00080 3.13967 -3.14132 -0.00085 -3.13976 0.00107 0.00053 3.14136 3.14068 0.00073 0.00051 -3.13944 -3.13279 0.01129 0.00033 -3.13877 3.13379 0.01466 -0.00902 -3.12815 3.14130 0.00012 0.00046 -3.14073 0.00012 -3.14091 3.14009 -0.00094 0.00374 3.12301 -3.14033 -0.02106 3.14156 -0.00059 -0.00044 3.14059 0.00002 0.00000 -0.00014 -0.00002 0.00005 0.00006 0.00004 0.00005 0.00003 -0.00001 -0.00002 0.00002 0.00007 -0.00001 -0.00001 0.00001 0.00006 0.00009 0.00003 -0.00007 0.00004 -0.00002 0.00004 -0.00002 0.00003 0.00016 0.00001 0.00001 0.00006 0.00005 0.00004 0.00017 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00004 0.00001 -0.00004 0.00004 -0.00001 0.00005 -0.00005 0.00002 0.00002 -0.00004 0.00006 -0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00016 -0.00010 -0.00006 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00008 0.00003 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00011 0.00005 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 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 -0.00001 -0.00006 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00032 -0.00030 -0.00067 0.00031 0.00005 -0.00003 0.00018 0.00020 -0.00006 -0.00006 0.00000 0.00013 0.00011 0.00006 0.00000 0.00001 0.00007 -0.00009 -0.00002 0.00021 0.00002 0.00012 0.00007 0.00000 0.00001 -0.00013 0.00009 0.00006 0.00004 0.00006 0.00005 0.00023 -0.00032 0.00007 -0.00008 -0.00012 -0.00018 -0.00006 -0.00013 -0.00007 0.00054 0.00009 -0.00001 -0.00007 -0.00003 0.00009 -0.00006 0.00005 -0.00003 -0.00002 0.00002 0.00002 -0.00003 -0.00011 -0.00012 0.00023 0.00001 -0.00023 0.00021 0.00018 -0.00021 0.00002 -0.00002 0.00008 -0.00006 -0.00026 -0.00006 0.00032 0.00012 0.00011 -0.00024 0.00020 0.00009 -0.00029 0.00018 -0.00014 -0.00004 0.00033 -0.00010 0.00053 -0.00030 -0.00027 -0.00017 -0.00052 -0.00083 -0.00021 0.00001 -0.00006 0.00142 0.00114 0.00121 0.00093 0.00005 -0.00012 0.00037 0.00020 -0.00014 -0.00032 -0.00005 -0.00009 -0.00041 -0.00045 0.00014 0.00010 -0.00003 0.00009 0.00013 0.00025 0.00015 -0.00017 -0.00004 -0.00036 0.00000 0.00014 -0.00015 0.00000 -0.00009 -0.00019 0.00006 -0.00003 0.00004 -0.00009 0.00007 -0.00006 0.00007 0.00005 0.00003 0.00001 -0.00011 -0.00010 0.00005 0.00006 -0.00060 -0.00032 -0.00028 -0.00001 -0.00059 -0.00028 -0.00049 -0.00018 -0.00005 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00106 0.00076 0.00079 0.00048 0.00004 0.00003 -0.00001 -0.00002 0.00014 0.00002 -0.00014 -0.00008 0.00011 0.00017 0.00002 0.00007 0.00010 -0.00003 -0.00009 0.00001 0.00014 -0.00006 -0.00004 0.00000 0.00008 0.00017 0.00007 -0.00025 0.00009 -0.00011 0.00007 -0.00004 0.00006 0.00037 -0.00001 0.00000 0.00014 0.00014 0.00008 0.00041 -0.00043 -0.00040 -0.00054 0.00000 0.00002 0.00020 0.00005 0.00009 -0.00033 0.00001 0.00012 -0.00012 0.00002 0.00008 -0.00010 0.00000 -0.00015 0.00015 -0.00003 0.00019 -0.00016 0.00012 0.00017 -0.00028 0.00017 0.00002 -0.00019 -0.00009 0.00020 -0.00011 0.00006 0.00005 -0.00011 0.00019 -0.00008 -0.00012 0.00048 -0.00035 -0.00012 -0.00009 0.00004 0.00005 -0.00002 0.00011 -0.00009 -0.00036 0.00055 -0.00008 -0.00002 -0.00003 -0.00005 0.00069 0.00083 -0.00248 -0.00254 -0.00277 0.00663 0.00438 -0.00108 -0.00333 0.00050 0.00021 0.00043 0.00014 0.00070 0.00041 -0.00028 -0.00042 -0.00023 -0.00037 -0.00056 -0.00070 -0.00053 -0.00017 -0.00027 0.00010 0.00018 -0.00028 -0.00014 -0.00059 0.00034 0.00009 -0.00008 -0.00034 -0.00021 -0.00043 0.00025 0.00003 -0.00002 0.00020 0.00010 0.00033 -0.00008 0.00010 -0.00023 -0.00005 0.00006 -0.00004 -0.00023 -0.00032 -0.00194 0.00029 -0.00149 0.00074 0.00050 0.00037 0.00072 0.00059 0.00027 0.00004 0.00009 -0.00014 0.00004 -0.00004 0.00013 0.00005 0.00166 0.00180 -0.00055 -0.00041 -0.00017 -0.00009 0.00006 0.00014 -0.00017 -0.00028 -0.00080 0.00023 0.00016 0.00015 0.00020 0.00028 0.00004 -0.00009 -0.00010 0.00014 0.00025 0.00000 -0.00004 0.00001 0.00015 0.00007 0.00005 -0.00004 0.00011 0.00001 0.00013 -0.00004 0.00006 0.00024 0.00008 0.00006 0.00018 0.00020 0.00014 0.00064 -0.00067 -0.00025 -0.00053 -0.00012 -0.00016 0.00013 -0.00009 0.00002 0.00021 0.00009 0.00011 -0.00020 -0.00001 0.00017 -0.00016 0.00005 -0.00018 0.00013 -0.00002 0.00021 -0.00019 0.00001 0.00005 -0.00005 0.00018 -0.00021 0.00002 0.00010 -0.00001 -0.00009 0.00004 0.00013 -0.00017 -0.00007 -0.00014 0.00020 0.00060 -0.00025 -0.00036 0.00011 0.00013 -0.00024 0.00016 -0.00003 -0.00013 -0.00003 0.00044 0.00045 -0.00033 -0.00030 -0.00021 0.00017 -0.00001 -0.00270 -0.00253 -0.00283 0.00806 0.00553 0.00012 -0.00241 0.00054 0.00008 0.00080 0.00034 0.00056 0.00010 -0.00033 -0.00051 -0.00064 -0.00082 -0.00043 -0.00060 -0.00056 -0.00007 -0.00014 0.00035 0.00033 -0.00045 -0.00017 -0.00095 0.00034 0.00023 -0.00023 -0.00034 -0.00030 -0.00062 0.00032 0.00000 0.00001 0.00011 0.00017 0.00027 -0.00001 0.00015 -0.00020 -0.00004 -0.00005 -0.00013 -0.00018 -0.00026 -0.00253 -0.00003 -0.00177 0.00073 -0.00008 0.00010 0.00023 0.00040 0.00022 0.00005 0.00006 -0.00012 0.00002 -0.00005 0.00010 0.00003 0.00272 0.00255 0.00024 0.00008 -0.00013 -0.00006 0.00004 0.00011 3.72174 3.49095 3.59089 2.62695 1.91945 1.92991 2.88309 2.88319 2.09298 2.09294 2.70200 2.64352 2.78018 2.66736 2.70239 2.65407 2.67008 2.70224 2.07293 2.66367 2.06945 2.67267 2.06769 2.67444 2.06991 2.71544 2.66842 2.06694 2.08150 2.08011 2.07838 1.73135 2.10933 2.06330 2.09106 1.79480 1.95324 1.95333 1.95168 1.95119 1.86185 1.91756 2.24971 2.11588 1.89838 2.08835 2.29646 1.92015 2.24976 2.11328 1.89388 2.29433 2.09497 2.08801 2.11203 2.08312 2.08750 2.12024 2.07544 2.05572 2.12149 2.10598 2.08430 2.11480 2.08408 2.11187 2.09702 2.07428 2.09116 2.07965 2.11216 2.07240 2.07630 2.13449 2.08361 2.10274 2.09684 1.86107 1.91492 1.90913 1.92490 1.92494 1.92770 1.69743 -1.46637 3.05980 0.97521 -1.14189 0.05965 -3.08700 2.98999 -0.15666 0.00193 -3.13133 -2.09547 1.05446 2.09880 -1.03446 -0.00066 3.13957 2.09781 -1.04514 -2.09901 1.04123 -0.00250 3.13842 3.13151 -0.01076 3.13676 0.00300 0.00433 -3.12942 0.00204 -3.13836 -3.13877 0.00401 0.00111 -3.13955 -3.14134 0.00119 -0.00079 3.13978 -3.14114 -0.00058 -3.13977 0.00122 0.00033 3.14132 3.14062 0.00060 0.00033 -3.13969 -3.13533 0.01126 -0.00144 -3.13804 3.13371 0.01475 -0.00879 -3.12775 3.14152 0.00016 0.00052 -3.14084 0.00014 -3.14096 3.14019 -0.00091 0.00646 3.12556 -3.14008 -0.02098 3.14143 -0.00066 -0.00040 3.14070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000038 0.006188 0.001276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.267596e-06 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 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 16 17 17 17 15 14 17 13 25 26 5 7 18 19 6 9 8 10 8 11 12 13 20 14 21 15 22 16 23 14 16 24 27 28 29 1.9696 1.8475 1.9006 1.39 1.0156 1.0212 1.5256 1.5256 1.1075 1.1076 1.4299 1.3988 1.4711 1.4115 1.4301 1.4045 1.4129 1.4299 1.0969 1.4096 1.095 1.4143 1.0941 1.4153 1.0953 1.4368 1.412 1.0937 1.1014 1.1006 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 14 13 13 25 5 5 5 7 7 18 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 2 2 10 1 1 11 12 12 15 2 2 2 27 27 28 2 3 3 3 4 4 4 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 25 26 26 7 18 19 18 19 19 6 9 9 8 10 10 8 11 11 7 12 12 13 20 20 14 21 21 15 22 22 16 23 23 9 14 14 10 13 13 11 16 16 15 24 24 27 28 29 28 29 29 99.1626 120.894 118.2327 119.8393 102.8418 111.9217 111.9101 111.8278 111.794 106.6643 109.8631 128.8924 121.2425 108.7694 119.6441 131.5865 110.0133 128.9121 121.0746 108.5123 131.4438 120.0438 119.6337 121.0074 119.3571 119.5942 121.4928 118.9129 117.7783 121.5526 120.6691 119.4196 121.1619 119.4185 121.0051 120.1587 118.836 119.78 119.1692 121.0385 118.7333 118.9559 122.3108 119.373 120.4797 120.1473 106.6332 109.6911 109.3591 110.3074 110.3085 110.4615 -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 = 0.0001|-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 = 0.0002|-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 = 0.0001|-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 17 17 14 14 14 25 25 26 26 7 7 18 18 19 19 5 5 18 18 19 19 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 3 3 9 9 1 1 11 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 14 14 17 17 17 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 10 13 27 28 29 9 14 9 14 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 20 13 20 7 12 7 12 14 21 14 21 6 12 6 12 15 22 15 22 16 23 16 23 3 14 3 14 2 13 2 13 1 16 1 16 15 24 15 24 2 10 2 10 12 24 12 97.246 -84.0167 175.468 56.0207 -65.2634 2.956 -177.1888 171.3068 -8.838 0.0794 -179.4166 -120.1073 60.3967 120.2203 -59.2757 -0.019 179.9131 120.2325 -59.8354 -120.2399 59.6922 -0.1108 179.8226 179.4304 -0.6363 179.7039 0.1974 0.2583 -179.2482 0.0974 -179.828 -179.8251 0.2494 0.0811 -179.8475 -180.0033 0.0681 -0.0458 179.8896 -179.9841 -0.0487 -179.8952 0.0614 0.0303 179.9869 179.9475 0.0419 0.0292 -179.8765 -179.4959 0.647 0.0188 -179.8382 179.5529 0.8397 -0.5167 -179.2299 179.9834 0.0066 0.0264 -179.9504 0.0068 -179.9611 179.9141 -0.0538 0.2142 178.9351 -179.9274 -1.2065 179.998 -0.034 -0.0253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 294.1254999999998 AuxInfo=1/0/N:17,16,12,4,11,9,10,7,5,15,8,6,13,14,1,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29BrSNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s2s10s13;s1s11;s12s15;s2;s4;s4;s9;s10;s11;s12;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.930146 0.000000 10.110672 3.091758 0.000000 5.459400 6.055016 5.014071 0.000000 6.479227 4.558168 3.668375 1.514584 0.000000 6.092299 4.026340 4.192661 2.406130 1.413014 0.000000 4.135703 6.346833 6.008218 1.514596 2.349928 2.323270 0.000000 4.668586 5.312619 5.614492 2.406135 2.323246 1.447229 1.413039 0.000000 7.847509 4.097915 2.410654 2.605826 1.383908 2.440308 3.711891 3.641567 0.000000 7.206798 2.737238 3.738467 3.718364 2.429511 1.384863 3.682406 2.575612 2.839553 0.000000 2.853767 7.661143 7.378931 2.605666 3.711721 3.641456 1.383746 2.440239 5.048040 4.950976 0.000000 4.176457 5.877019 6.735899 3.718371 3.682361 2.575580 2.429541 1.384850 4.951046 3.258549 2.839608 0.000000 8.737493 2.797739 1.415890 3.835922 2.382318 2.776808 4.672042 4.202183 1.395935 2.439726 6.053610 5.324487 0.000000 8.459703 1.793607 2.457525 4.265222 2.764732 2.388935 4.660002 3.791208 2.435952 1.398384 6.013476 4.633365 1.405505 0.000000 1.892058 8.054788 8.260219 3.835890 4.671966 4.202121 2.382258 2.776746 6.053700 5.324461 1.396071 2.439719 6.873542 6.567715 0.000000 2.859511 7.274486 7.983310 4.265176 4.659864 3.791056 2.764690 2.388799 6.013472 4.633231 2.436110 1.398246 6.567627 5.987992 1.405608 0.000000 9.928972 1.812877 4.306311 6.608258 5.217817 4.471545 6.679639 5.541288 4.997362 3.212659 7.895126 5.868308 3.878783 2.790469 8.118711 7.217977 0.000000 5.713029 6.577910 5.295287 1.093804 2.159583 3.131206 2.159675 3.131272 2.963167 4.373498 2.963063 4.373546 4.242747 4.808163 4.242726 4.808048 6.965882 0.000000 5.714132 6.578676 5.296017 1.093872 2.159705 3.131091 2.159783 3.131103 2.963610 4.373476 2.963659 4.373561 4.243168 4.808253 4.243383 4.808498 7.355940 1.810417 0.000000 8.326376 4.968171 2.649028 2.878955 2.148905 3.424082 4.245682 4.470103 1.085304 3.924793 5.475366 5.830643 2.170561 3.427407 6.627935 6.775877 5.907947 3.001205 3.001927 0.000000 7.233613 2.875671 4.628547 4.551009 3.414529 2.146075 4.201262 2.880194 3.925406 1.085938 5.317813 3.080118 3.431745 2.174358 5.413066 4.471429 3.012628 5.224063 5.220737 5.010598 0.000000 2.989788 8.486425 7.871717 2.877096 4.243968 4.468827 2.147654 3.423243 5.473708 5.829468 1.085151 3.924677 6.626281 6.774536 2.171554 3.428052 8.781273 2.999402 3.000254 5.703765 6.296185 0.000000 5.016008 5.453051 6.810248 4.566765 4.224226 2.905521 3.423649 2.161295 5.343597 3.109257 3.924379 1.084858 5.441500 4.500750 3.420518 2.157167 5.308544 5.237138 5.237129 6.321633 2.577623 5.009485 0.000000 2.973949 7.880644 8.877820 5.351538 5.681822 4.701378 3.852526 3.370687 7.012124 5.364948 3.420919 2.144143 7.464771 6.754835 2.169441 1.087837 7.697932 5.879491 5.880006 7.815639 5.012175 4.329372 2.464001 0.000000 10.452823 4.100151 1.011219 5.137535 3.980481 4.777314 6.317208 6.135317 2.605321 4.549129 7.647087 7.352657 2.113669 3.368148 8.651657 8.524078 5.263064 5.301848 5.302331 2.408081 5.507914 8.012121 7.541079 9.473896 0.000000 10.822658 2.643256 1.011407 5.900479 4.483423 4.779122 6.778710 6.225742 3.327703 4.054321 8.161042 7.230644 2.108200 2.663163 8.947324 8.541712 3.914768 6.215377 6.216062 3.657153 4.778777 8.724033 7.162360 9.370234 1.753003 0.000000 10.932008 2.403255 4.995273 7.694022 6.287692 5.548671 7.764103 6.600355 5.987865 4.258026 8.967685 6.848192 4.787331 3.760301 9.143190 8.185287 1.093194 8.044005 8.424181 6.854517 3.967207 9.865769 6.205309 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AuxInfo=1/0/N:17,16,12,4,11,9,10,7,5,15,8,6,13,14,1,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29BrSNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s2s10s13;s1s11;s12s15;s2;s4;s4;s9;s10;s11;s12;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.177391 0.000000 10.289934 3.063340 0.000000 5.569412 6.170687 5.089257 0.000000 6.611443 4.662326 3.721110 1.525558 0.000000 6.218452 4.142425 4.237381 2.419558 1.429889 0.000000 4.232398 6.493475 6.093703 1.525573 2.385216 2.354793 0.000000 4.771384 5.455077 5.685486 2.421932 2.358448 1.471077 1.430063 0.000000 7.995249 4.168346 2.454482 2.638879 1.398815 2.464968 3.762955 3.689443 0.000000 7.364561 2.826106 3.741177 3.753292 2.456313 1.411505 3.742720 2.629235 2.853746 0.000000 2.925341 7.827858 7.487249 2.644158 3.768639 3.691093 1.404466 2.467988 5.121823 5.029982 0.000000 4.254870 6.050122 6.830695 3.759001 3.746737 2.629000 2.462609 1.412868 5.028124 3.343125 2.862423 0.000000 8.933681 2.839923 1.390001 3.910548 2.445279 2.847554 4.770855 4.297134 1.429927 2.477881 6.173418 5.448076 0.000000 8.634165 1.847476 2.450164 4.325031 2.814920 2.438115 4.740725 3.862850 2.467990 1.409574 6.112984 4.731215 1.436819 0.000000 1.969551 8.222334 8.364678 3.882959 4.734665 4.251736 2.413355 2.801864 6.131849 5.403066 1.414310 2.440741 6.996138 6.664615 0.000000 2.926734 7.464874 8.103965 4.334124 4.749042 3.866734 2.824036 2.442048 6.115570 4.736321 2.475676 1.415273 6.714132 6.106153 1.412026 0.000000 10.725653 1.900643 3.624120 6.753834 5.312648 4.876592 7.103645 6.123763 4.786821 3.704116 8.406232 6.700900 3.567773 2.853752 8.805245 8.070027 0.000000 5.831540 6.722671 5.395109 1.107534 2.194436 3.182841 2.193278 3.184830 3.012146 4.444563 3.011989 4.451101 4.337490 4.897509 4.311268 4.907042 7.037591 0.000000 5.829226 6.722269 5.383110 1.107585 2.194330 3.183508 2.192896 3.184586 3.005700 4.446597 3.010679 4.449817 4.331247 4.899648 4.309370 4.905089 7.492326 1.776770 0.000000 8.490462 5.027507 2.694003 2.932172 2.177336 3.463654 4.313036 4.534137 1.096920 3.950631 5.567391 5.923107 2.187661 3.461813 6.726273 6.895877 5.546211 3.058651 3.044543 0.000000 7.428963 2.928515 4.611143 4.611631 3.460842 2.192340 4.293734 2.964656 3.948607 1.095046 5.430945 3.199632 3.460629 2.163001 5.526781 4.607530 3.791577 5.321009 5.323908 5.045437 0.000000 3.023172 8.672475 8.013094 2.946274 4.325608 4.539390 2.185809 3.467761 5.575723 5.927408 1.094102 3.956432 6.770851 6.897668 2.185389 3.463113 9.221277 3.064726 3.063293 5.826479 6.424121 0.000000 5.100151 5.625335 6.898032 4.611758 4.290081 2.957964 3.463794 2.190316 5.420876 3.192788 3.957677 1.095316 5.562359 4.594682 3.431180 2.173834 6.288106 5.323267 5.321511 6.413480 2.696992 5.051626 0.000000 3.016786 8.095952 9.012627 5.427110 5.783390 4.794011 3.917617 3.438069 7.127418 5.490516 3.459494 2.183944 7.627953 6.892624 2.177467 1.093744 8.682820 5.984873 5.982439 7.946401 5.175118 4.355971 2.508084 0.000000 10.665867 4.069900 1.015647 5.247218 4.059355 4.846299 6.434190 6.234268 2.672162 4.571559 7.789921 7.474130 2.100803 3.376437 8.790752 8.675615 4.518464 5.438837 5.407985 2.479563 5.512146 8.191706 7.652216 9.636665 0.000000 10.970717 2.553592 1.021185 5.957145 4.518046 4.795788 6.839003 6.265897 3.361835 4.023350 8.242465 7.289975 2.077949 2.622517 9.018930 8.625582 3.190201 6.322473 6.273183 3.702291 4.714724 8.840969 7.212070 9.468091 1.762520 0.000000 11.730989 2.454367 4.366762 7.842545 6.386495 5.921321 8.176027 7.151032 5.808884 4.682543 9.471073 7.645772 4.521363 3.818164 9.819782 9.018739 1.101389 8.135023 8.558076 6.525774 4.639959 10.304419 7.142402 9.570027 5.219035 3.735337 0.000000 10.864776 2.496720 3.073188 6.507153 5.101860 4.956627 7.062034 6.267500 4.382660 3.994563 8.390396 7.029015 3.236230 2.978350 8.945058 8.365651 1.100644 6.657885 7.223723 4.977504 4.346592 9.108464 6.774149 9.074288 3.827802 2.773435 1.807181 0.000000 10.104015 2.491527 4.328463 6.577375 5.237273 4.615794 6.734866 5.689335 4.978669 3.503221 7.954717 6.117214 3.959225 3.061026 8.235200 7.438371 1.099761 6.828098 7.427046 5.824896 3.419421 8.811890 5.656679 7.984881 5.224795 4.074647 1.806469 1.807535 0.000000 1.0791240 0.1106303 0.1021691 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8385 NPrTT= 41705 LenC2= 7564 LenP2D= 24743. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 2.70D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1005.72002894677 -1005.80228250186 -0.082253555086 -1005.97659210791 -0.174309606053 -1005.97139792793 0.005194179983 -1005.99957341262 -0.028175484698 -1006.00251192703 -0.002938514408 -1006.00257789439 -0.000065967358 -1006.00259516410 -0.000017269709 -1006.00259597370 -0.000000809604 -1006.00259608449 -0.000000110784 -1006.00259609947 -0.000000014988 -1006.00259610013 -0.000000000660 -1006.00259610020 -0.000000000065 -1006.00259610024 -0.000000000039 -1006.00259610 14 9.939645144318e+02 -4.703586329200e+03 1.528646902636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768972. IVT= 144671 IEndB= 144671 NGot= 939524096 MDV= 724999855 LenX= 724999855 LenY= 724958205 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.31579382e+00 5.31207187e-01 5.85312365e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.027067461 -0.000172531 0.001105743 -0.027464320 0.005768274 -0.025777479 0.015966976 -0.010074164 -0.001074942 -0.002429856 -0.012148107 -0.001910462 0.003638733 0.010518302 0.001634274 0.006865779 0.001944789 0.001664058 -0.003284730 0.007289186 0.000840103 -0.006343211 0.006316727 0.000523968 0.017222036 0.006240662 0.000912098 -0.000915387 -0.000991376 -0.001598994 0.004089358 0.009726814 0.001525958 0.004122880 -0.009101726 -0.000981434 -0.046790696 0.019577347 0.000665521 0.007638353 -0.014925774 0.000858799 -0.012791290 -0.008504429 -0.001682392 0.008783998 -0.010509261 -0.001093887 0.004578071 -0.010787350 0.019013241 0.001809348 0.008994304 0.004048357 0.002027544 0.009671382 -0.001260326 -0.003279648 0.006564731 0.000796834 -0.002119107 -0.006282863 -0.001709614 0.004826960 0.004834408 0.000847068 -0.002564377 -0.006285877 -0.001100309 0.004796401 -0.002854039 -0.000214449 -0.000629661 0.002973663 0.000392211 -0.004842552 -0.003797749 0.000026092 -0.005430548 -0.002505920 -0.002159829 0.000860785 0.001894618 0.005242956 0.004590700 -0.003374044 0.000466836 0.046790696 0.009554293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1006.01819997360 -1006.01836366966 -0.000163696059 -1006.01835879291 0.000004876756 -1006.01836697810 -0.000008185191 -1006.01836710777 -0.000000129666 -1006.01836725921 -0.000000151447 -1006.01836726279 -0.000000003582 -1006.01836726337 -0.000000000580 -1006.01836726344 -0.000000000067 -1006.01836726344 0.000000000002 -1006.01836726346 -0.000000000023 -1006.01836726 11 9.929588398689e+02 -4.663472205413e+03 1.509160268135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768972. IVT= 144671 IEndB= 144671 NGot= 939524096 MDV= 724999855 LenX= 724999855 LenY= 724958205 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= 20706 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 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 -88.086842 -14.013269 -9.962270 -9.956642 -9.932144 -9.920844 -9.919871 -9.919010 -9.916306 -9.916010 -9.915878 -9.915605 -9.912408 -9.912356 -9.907822 -9.907468 -7.687544 -5.710879 -5.706161 -5.696403 -0.851410 -0.812847 -0.780039 -0.750057 -0.729252 -0.707095 -0.690837 -0.675342 -0.638744 -0.633836 -0.585187 -0.575886 -0.541501 -0.529338 -0.515949 -0.482885 -0.463809 -0.459834 -0.424339 -0.411566 -0.406334 -0.399956 -0.391071 -0.389065 -0.381977 -0.380163 -0.370695 -0.361681 -0.346012 -0.336377 -0.332280 -0.322013 -0.307019 -0.302076 -0.294661 -0.284332 -0.261586 -0.248885 -0.232003 -0.223701 -0.219011 -0.203465 -0.170472 -0.059330 -0.051975 -0.041361 -0.037726 -0.004151 0.016962 0.023028 0.046387 0.055575 0.057905 0.059683 0.079612 0.088400 0.095002 0.101401 0.113147 0.127372 0.127983 0.133142 0.143779 0.151398 0.155632 0.164084 0.169571 0.172235 0.191459 0.204804 0.210667 0.214451 0.218987 0.223184 0.229810 0.245778 0.253743 0.262724 0.266779 0.269931 0.279313 0.285627 0.294195 0.307837 0.309983 0.326626 0.328137 0.335966 0.337197 0.346989 0.355353 0.360107 0.376031 0.377368 0.381904 0.390800 0.393748 0.399533 0.403328 0.405273 0.409510 0.422266 0.431875 0.437287 0.441933 0.448708 0.453494 0.457729 0.464872 0.484932 0.493169 0.497388 0.503804 0.524564 0.526692 0.541142 0.546889 0.565461 0.573729 0.591795 0.610297 0.613969 0.637295 0.648397 0.658767 0.667086 0.713332 0.716995 0.753460 0.757468 0.782180 0.789720 0.821894 0.840929 0.853211 0.888766 0.915095 0.935123 0.947051 0.957252 0.972233 0.993960 1.007425 1.013734 1.019692 1.044680 1.056971 1.075052 1.083044 1.096768 1.126656 1.159152 1.176144 1.191343 1.198906 1.229475 1.287257 1.349610 1.379524 1.430971 1.436060 1.475315 5.143915 5.189514 5.201113 7.462452 7.607268 22.271963 22.435275 22.515995 22.543657 22.574815 22.608475 22.619463 22.651423 22.671864 22.711489 22.736271 22.741031 22.786802 22.823550 31.495847 191.736524 121.096214 22.046556 15.956929 15.957438 15.955330 15.956993 15.953060 15.953269 15.952351 15.953665 15.955184 15.955633 15.953754 15.954886 15.953654 15.952075 18.393275 17.453807 17.460994 17.473298 1.821409 1.461607 1.344530 1.360838 1.355281 1.618929 1.506723 1.639577 1.681199 1.536729 1.679964 1.629062 1.470955 1.480794 1.567600 1.363579 1.405681 1.289844 1.452974 1.316185 0.897024 1.288748 1.336051 1.190348 1.135457 1.131177 1.336322 1.338917 1.336895 0.943354 1.431053 1.424161 1.501681 1.441610 1.079284 1.730250 0.983000 0.759727 1.183916 1.239176 1.152775 1.882875 1.463795 1.438464 1.436159 1.425652 1.509741 1.630330 1.835972 2.203677 0.302426 0.445763 1.234936 0.387315 1.508058 1.140038 1.129985 1.134474 1.216067 1.209033 1.091072 1.812119 0.944281 1.226611 1.271017 1.264311 1.163388 1.291663 1.365159 1.100330 1.233162 1.679152 1.470309 1.221150 1.424951 1.328467 1.448186 1.348289 1.497650 1.371159 1.612767 1.585691 1.293222 1.540583 1.352015 1.285006 1.783603 1.521455 1.478540 1.542371 1.521157 1.558780 1.558059 1.628168 1.569475 2.331536 1.806533 2.249203 2.174396 2.171822 1.744003 1.984190 1.735643 1.916234 2.445690 1.968854 1.770894 1.221902 2.188004 1.987228 1.893445 1.938974 1.864288 2.046175 1.757146 1.861687 1.794530 1.944890 2.316230 2.665396 2.998709 2.600065 2.966702 2.542983 3.353032 2.309973 2.440240 2.247190 2.247407 2.621664 2.240178 2.369864 2.793278 2.470114 2.623387 2.610226 2.981180 2.983021 2.905527 2.973064 2.820431 2.957611 2.917545 2.886026 2.897909 2.972213 2.707311 2.657659 2.623162 2.612884 3.068223 2.844671 2.951833 2.729935 2.699708 3.072342 2.732388 2.923188 2.892595 2.991726 3.196773 3.211434 13.880445 13.840870 13.882527 26.045615 7.114300 57.407545 57.405706 57.409694 57.393128 57.405597 57.407497 57.410647 57.410622 57.392956 57.390160 57.396644 57.401469 57.385695 57.382629 80.071455 495.287798 9.929588398689D+02 PT1813.500S 2017-09-12T17:58:49.000+02:00 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 Br S N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.009733 0.204361 -0.710332 -0.691030 0.329763 0.196019 0.278013 0.197928 -0.672448 -0.388120 -0.371117 -0.399672 0.654883 -0.496927 -0.260987 -0.181773 -0.874709 0.249970 0.251021 0.245735 0.259198 0.262646 0.247759 0.244438 0.304506 0.315402 0.261905 0.272438 0.261398 0.00000 -9.92084 -9.91987 -9.91901 -9.91631 -9.91601 -9.91588 -9.91560 -9.91241 -9.91236 -9.90782 -9.90747 -7.68754 -5.71088 -5.70616 -5.69640 -0.85141 -0.81285 -0.78004 -0.75006 -0.72925 -0.70710 -0.69084 -0.67534 -0.63874 -0.63384 -0.58519 -0.57589 -0.54150 -0.52934 -0.51595 -0.48289 -0.46381 -0.45983 -0.42434 -0.41157 -0.40633 -0.39996 -0.39107 -0.38907 -0.38198 -0.38016 -0.37070 -0.36168 -0.34601 -0.33638 -0.33228 -0.32201 -0.30702 -0.30208 -0.29466 -0.28433 -0.26159 -0.24889 -0.23200 -0.22370 -0.21901 -0.20347 -0.17047 -0.05933 -0.05197 -0.04136 -0.03773 -0.00415 0.01696 0.02303 0.04639 0.05557 0.05790 0.05968 0.07961 0.08840 0.09500 0.10140 0.11315 0.12737 0.12798 0.13314 0.14378 0.15140 0.15563 0.16408 0.16957 0.17223 0.19146 0.20480 0.21067 0.21445 0.21899 0.22318 0.22981 0.24578 0.25374 0.26272 0.26678 0.26993 0.27931 0.28563 0.29419 0.30784 0.30998 0.32663 0.32814 0.33597 0.33720 0.34699 0.35535 0.36011 0.37603 0.37737 0.38190 0.39080 0.39375 0.39953 0.40333 0.40527 0.40951 0.42227 0.43187 0.43729 0.44193 0.44871 0.45349 0.45773 0.46487 0.48493 0.49317 0.49739 0.50380 0.52456 0.52669 0.54114 0.54689 0.56546 0.57373 0.59179 0.61030 0.61397 0.63729 0.64840 0.65877 0.66709 0.71333 0.71699 0.75346 0.75747 0.78218 0.78972 0.82189 0.84093 0.85321 0.88877 0.91509 0.93512 0.94705 0.95725 0.97223 0.99396 1.00742 1.01373 1.01969 1.04468 1.05697 1.07505 1.08304 1.09677 1.12666 1.15915 1.17614 1.19134 1.19891 1.22947 1.28726 1.34961 1.37952 1.43097 1.43606 1.47532 5.14392 5.18951 5.20111 7.46245 7.60727 22.27196 22.43528 22.51600 22.54366 22.57482 22.60848 22.61946 22.65142 22.67186 22.71149 22.73627 22.74103 22.78680 22.82355 31.49585 191.73652 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 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 -88.08684 -14.01327 -9.96227 -9.95664 -9.93214 -9.92084 -9.91987 -9.91901 -9.91631 -9.91601 -9.91588 -9.91560 -9.91241 -9.91236 -9.90782 -9.90747 -7.68754 -5.71088 -5.70616 -5.69640 -0.85141 -0.81285 -0.78004 -0.75006 -0.72925 -0.70710 -0.69084 -0.67534 -0.63874 -0.63384 -0.58519 -0.57589 -0.54150 -0.52934 -0.51595 -0.48289 -0.46381 -0.45983 -0.42434 -0.41157 -0.40633 -0.39996 -0.39107 -0.38907 -0.38198 -0.38016 -0.37070 -0.36168 -0.34601 -0.33638 -0.33228 -0.32201 -0.30702 -0.30208 -0.29466 -0.28433 -0.26159 -0.24889 -0.23200 -0.22370 -0.21901 -0.20347 -0.17047 -0.05933 -0.05197 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.21362 0.78280 0.93692 1.36817 1.35574 0.18381 0.54449 0.56112 0.00968 0.03101 0.02322 0.74104 1.22735 0.97799 1.00774 1.06920 0.88808 1.79956 1.80276 1.79281 0.21102 0.21059 0.21224 0.71030 0.75027 0.62160 0.61156 0.70627 0.50788 1.15904 0.83136 0.81265 0.76196 0.96080 0.99724 1.19424 0.20232 0.23654 0.53073 1.17421 0.81413 0.72027 0.69206 0.85804 0.91195 0.93122 0.18813 0.16569 0.24113 1.17440 0.81374 0.75480 0.42944 0.91660 0.90078 0.76262 -0.10417 -0.16972 0.18548 1.17428 0.81377 0.74771 0.44798 0.90580 0.90524 0.81952 -0.05242 -0.16746 0.20685 1.17439 0.81375 0.75390 0.42747 0.91826 0.88940 0.77559 -0.10477 -0.10946 0.19611 1.17435 0.81373 0.75406 0.45715 0.91025 0.91555 0.78319 -0.06823 -0.13335 0.19873 1.17426 0.81405 0.73680 0.58251 0.90905 0.91317 0.83045 0.19032 0.22328 0.26755 1.17437 0.81393 0.74981 0.54901 0.90947 0.93915 0.76719 0.05822 0.22250 0.22890 1.17433 0.81397 0.74808 0.56824 0.92056 0.92138 0.79077 0.02802 0.18196 0.22497 1.17435 0.81404 0.74933 0.54613 0.91022 0.92904 0.78072 0.08035 0.16123 0.24285 1.17443 0.81398 0.76739 0.31116 0.84976 0.91855 0.78507 -0.06366 -0.34178 0.15357 1.17435 0.81399 0.72551 0.68661 0.87346 0.85724 0.85599 0.17595 0.04980 0.26256 1.17453 0.81400 0.74831 0.65779 0.74443 0.93900 0.83704 -0.01491 0.05560 0.26200 1.17439 0.81408 0.75444 0.52111 0.92011 0.91286 0.77996 -0.00325 0.09757 0.22073 1.17430 0.81436 0.72290 0.81364 0.94093 0.94114 0.79781 0.24468 0.24282 0.14809 0.50528 0.24761 0.50519 0.24710 0.51512 0.24947 0.51406 0.22493 0.51306 0.22746 0.51521 0.24031 0.51278 0.24064 0.49591 0.19959 0.48418 0.19822 0.50689 0.24063 0.50713 0.22426 0.50763 0.22051 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 Br S N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.010564 0.151747 -0.686888 -0.696831 0.336012 0.198740 0.265370 0.194555 -0.641448 -0.412573 -0.372294 -0.388241 0.631514 -0.475465 -0.217782 -0.191989 -0.840678 0.247109 0.247713 0.235417 0.261002 0.259471 0.244483 0.246576 0.304500 0.317597 0.252480 0.268608 0.271862 0.00000 -1.73457198e+00 7.21656780e-01 6.10236279e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4088 1.8343 1.5511 5.0208 -116.9509 -101.1642 -121.0746 -4.9526 -6.0411 0.3274 -3.8877 11.8990 -8.0114 -4.9526 -6.0411 0.3274 -256.2738 69.5059 17.9522 -36.2215 41.0058 30.2784 -29.4030 19.7949 13.2708 18.6766 -8559.0754 -1225.8140 -290.9389 -337.8196 -83.6250 -313.8681 -52.7541 17.7274 -59.5797 -1495.4204 -1560.5115 -272.8412 -52.5003 -42.2574 -80.5771 0 -1006.0183673 2.997E-9 7.816E-5 -2.8903743,8.8466234,-5.9562491,-3.6821709,-4.4913784,0.2434219 C01 [X(C14H12Br1N1S1)] -1.734572 0.7216568 0.6102363 @ 0.000016758 0.000006151 0.000008650 -0.000059210 0.000013496 0.000180662 0.000073400 -0.000091201 0.000223945 0.000000697 0.000044243 -0.000041914 0.000032348 -0.000015640 -0.000004559 -0.000106588 0.000027951 0.000070655 0.000032956 -0.000112607 0.000000246 -0.000014814 0.000015625 -0.000023319 0.000091016 -0.000013928 0.000032417 -0.000032668 0.000170927 0.000080946 -0.000022334 -0.000003414 -0.000015551 0.000074570 0.000013427 0.000009535 -0.000148160 0.000188597 -0.000194544 0.000130644 -0.000321191 -0.000113647 0.000004624 0.000020600 0.000002878 -0.000055449 -0.000014999 -0.000005958 0.000063886 0.000088263 -0.000239682 -0.000001343 0.000019496 0.000024748 0.000007812 0.000006830 0.000030275 -0.000034654 0.000017871 0.000008164 0.000012475 -0.000033778 -0.000043399 0.000032061 0.000024413 0.000010000 0.000006591 -0.000030227 -0.000001152 0.000018887 -0.000000723 0.000001922 -0.000007577 0.000069158 -0.000089475 -0.000060776 -0.000034899 -0.000001347 -0.000048908 -0.000037694 -0.000013889 -0.000022989 0.000015055 0.000065153 0.000016744 -0.000031804 0.000038239 294.1254999999998 AuxInfo=1/0/N:17,16,12,4,11,9,10,7,5,15,8,6,13,14,1,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29BrSNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s2s10s13;s1s11;s12s15;s2;s4;s4;s9;s10;s11;s12;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000178952 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12BrNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1254999999998 0 1 AuxInfo=1/0/N:17,16,12,4,11,9,10,7,5,15,8,6,13,14,1,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29BrSNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s2s10s13;s1s11;s12s15;s2;s4;s4;s9;s10;s11;s12;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15451.inp" -scrdir="/scratch/" chk=000178952-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 000178952 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 79 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000312 0.000087 0.050775 0.015887 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.929794e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1155.3347157260 203 463 203 63 63 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 29 29 29 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 0 294.1254999999998 AuxInfo=1/0/N:17,16,12,4,11,9,10,7,5,15,8,6,13,14,1,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29BrSNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s2s10s13;s1s11;s12s15;s2;s4;s4;s9;s10;s11;s12;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.177391 0.000000 10.289934 3.063340 0.000000 5.569413 6.170687 5.089256 0.000000 6.611443 4.662326 3.721109 1.525558 0.000000 6.218452 4.142424 4.237381 2.419558 1.429889 0.000000 4.232398 6.493475 6.093702 1.525574 2.385216 2.354793 0.000000 4.771384 5.455077 5.685485 2.421932 2.358448 1.471078 1.430062 0.000000 7.995249 4.168346 2.454481 2.638879 1.398815 2.464968 3.762955 3.689443 0.000000 7.364561 2.826106 3.741176 3.753292 2.456313 1.411505 3.742720 2.629235 2.853746 0.000000 2.925341 7.827858 7.487249 2.644159 3.768640 3.691094 1.404467 2.467989 5.121824 5.029983 0.000000 4.254870 6.050122 6.830695 3.759002 3.746737 2.629001 2.462609 1.412869 5.028124 3.343125 2.862424 0.000000 8.933681 2.839922 1.390001 3.910548 2.445279 2.847553 4.770855 4.297134 1.429928 2.477880 6.173419 5.448075 0.000000 8.634165 1.847476 2.450164 4.325031 2.814920 2.438115 4.740725 3.862850 2.467990 1.409573 6.112985 4.731215 1.436818 0.000000 1.969551 8.222334 8.364677 3.882959 4.734665 4.251736 2.413355 2.801864 6.131849 5.403067 1.414310 2.440741 6.996138 6.664615 0.000000 2.926734 7.464873 8.103965 4.334125 4.749042 3.866735 2.824036 2.442049 6.115570 4.736322 2.475677 1.415272 6.714132 6.106153 1.412026 0.000000 10.725653 1.900642 3.624120 6.753834 5.312648 4.876591 7.103645 6.123764 4.786821 3.704115 8.406233 6.700900 3.567773 2.853752 8.805245 8.070027 0.000000 5.831540 6.722671 5.395108 1.107533 2.194436 3.182841 2.193278 3.184830 3.012146 4.444563 3.011989 4.451101 4.337490 4.897509 4.311268 4.907043 7.037591 0.000000 5.829226 6.722269 5.383110 1.107585 2.194331 3.183508 2.192896 3.184586 3.005700 4.446598 3.010680 4.449817 4.331247 4.899648 4.309371 4.905089 7.492326 1.776770 0.000000 8.490462 5.027507 2.694003 2.932171 2.177337 3.463654 4.313036 4.534138 1.096920 3.950631 5.567392 5.923107 2.187661 3.461813 6.726273 6.895878 5.546211 3.058651 3.044544 0.000000 7.428963 2.928515 4.611143 4.611631 3.460842 2.192339 4.293733 2.964656 3.948607 1.095046 5.430945 3.199631 3.460629 2.163001 5.526780 4.607530 3.791577 5.321009 5.323908 5.045437 0.000000 3.023173 8.672475 8.013094 2.946275 4.325608 4.539391 2.185810 3.467760 5.575723 5.927408 1.094102 3.956432 6.770851 6.897667 2.185389 3.463114 9.221277 3.064726 3.063293 5.826479 6.424120 0.000000 5.100151 5.625334 6.898032 4.611758 4.290080 2.957964 3.463794 2.190316 5.420876 3.192788 3.957677 1.095316 5.562358 4.594681 3.431180 2.173834 6.288106 5.323267 5.321511 6.413480 2.696992 5.051626 0.000000 3.016786 8.095952 9.012627 5.427110 5.783390 4.794011 3.917616 3.438069 7.127418 5.490516 3.459494 2.183944 7.627953 6.892624 2.177466 1.093744 8.682820 5.984873 5.982439 7.946401 5.175118 4.355971 2.508085 0.000000 10.665868 4.069900 1.015647 5.247218 4.059356 4.846299 6.434190 6.234269 2.672162 4.571560 7.789922 7.474130 2.100803 3.376437 8.790752 8.675615 4.518464 5.438838 5.407985 2.479563 5.512147 8.191706 7.652216 9.636666 0.000000 10.970717 2.553592 1.021185 5.957145 4.518045 4.795787 6.839003 6.265897 3.361835 4.023349 8.242465 7.289975 2.077949 2.622516 9.018929 8.625581 3.190200 6.322472 6.273183 3.702292 4.714723 8.840969 7.212069 9.468090 1.762521 0.000000 11.730989 2.454367 4.366762 7.842545 6.386496 5.921321 8.176027 7.151032 5.808885 4.682543 9.471074 7.645772 4.521363 3.818164 9.819782 9.018739 1.101389 8.135023 8.558076 6.525775 4.639959 10.304419 7.142402 9.570027 5.219035 3.735336 0.000000 10.864776 2.496719 3.073188 6.507152 5.101860 4.956627 7.062034 6.267500 4.382660 3.994563 8.390396 7.029015 3.236229 2.978350 8.945058 8.365651 1.100644 6.657885 7.223723 4.977504 4.346592 9.108463 6.774149 9.074288 3.827802 2.773434 1.807182 0.000000 10.104015 2.491527 4.328464 6.577375 5.237274 4.615794 6.734867 5.689336 4.978670 3.503221 7.954718 6.117214 3.959226 3.061027 8.235201 7.438371 1.099761 6.828098 7.427047 5.824896 3.419421 8.811890 5.656679 7.984882 5.224795 4.074647 1.806469 1.807535 0.000000 C14H12BrNS 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 0 294.1254999999998 AuxInfo=1/0/N:17,16,12,4,11,9,10,7,5,15,8,6,13,14,1,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29BrSNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s2s10s13;s1s11;s12s15;s2;s4;s4;s9;s10;s11;s12;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0791238 0.1106303 0.1021691 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= 8385 NPrTT= 41705 LenC2= 7564 LenP2D= 24743. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 2.70D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1005.75989588680 -1005.82798075998 -0.068084873175 -1005.99534177904 -0.167361019064 -1005.98956275712 0.005779021924 -1006.01377168910 -0.024208931985 -1006.01826783855 -0.004496149448 -1006.01833163371 -0.000063795160 -1006.01835008263 -0.000018448921 -1006.01835180879 -0.000001726160 -1006.01835189721 -0.000000088418 -1006.01835191534 -0.000000018124 -1006.01835191654 -0.000000001210 -1006.01835191660 -0.000000000055 -1006.01835191661 -0.000000000012 -1006.01835192 14 9.929589214302e+02 -4.663472536453e+03 1.509160547381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=218769304. IVT= 145003 IEndB= 145003 NGot= 939524096 MDV= 724999523 LenX= 724999523 LenY= 724957873 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523599 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=218633178. 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 89 vectors produced by pass 0 Test12= 9.80D-15 1.11D-09 XBig12= 9.48D+02 2.39D+01. AX will form 89 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.80D-15 1.11D-09 XBig12= 1.31D+02 2.33D+00. 87 vectors produced by pass 2 Test12= 9.80D-15 1.11D-09 XBig12= 1.03D+00 1.70D-01. 87 vectors produced by pass 3 Test12= 9.80D-15 1.11D-09 XBig12= 1.28D-03 5.39D-03. 71 vectors produced by pass 4 Test12= 9.80D-15 1.11D-09 XBig12= 1.93D-07 6.98D-05. 15 vectors produced by pass 5 Test12= 9.80D-15 1.11D-09 XBig12= 2.78D-11 3.53D-07. 2 vectors produced by pass 6 Test12= 9.80D-15 1.11D-09 XBig12= 4.17D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.022 -5.997 182.484 -1.867 4.590 92.232 638.786 -25.033 383.985 5.016 21.816 152.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1895.900S 2017-09-12T18:06:59.000+02:00 -88.08684 -14.01327 -9.96227 -9.95663 -9.93215 -9.92085 -9.91986 -9.91901 -9.91630 -9.91600 -9.91587 -9.91560 -9.91240 -9.91235 -9.90782 -9.90747 -7.68754 -5.71088 -5.70616 -5.69640 -0.85141 -0.81284 -0.78004 -0.75006 -0.72925 -0.70710 -0.69083 -0.67534 -0.63874 -0.63383 -0.58519 -0.57588 -0.54150 -0.52934 -0.51595 -0.48288 -0.46381 -0.45983 -0.42434 -0.41156 -0.40633 -0.39995 -0.39107 -0.38906 -0.38198 -0.38016 -0.37069 -0.36168 -0.34601 -0.33637 -0.33228 -0.32201 -0.30702 -0.30207 -0.29466 -0.28433 -0.26158 -0.24887 -0.23200 -0.22370 -0.21901 -0.20347 -0.17047 -0.05933 -0.05197 -0.04136 -0.03772 -0.00415 0.01696 0.02303 0.04637 0.05553 0.05790 0.05966 0.07961 0.08841 0.09500 0.10140 0.11315 0.12737 0.12799 0.13314 0.14378 0.15140 0.15564 0.16409 0.16957 0.17224 0.19147 0.20482 0.21066 0.21446 0.21900 0.22319 0.22981 0.24578 0.25375 0.26272 0.26677 0.26994 0.27930 0.28566 0.29425 0.30784 0.31000 0.32662 0.32812 0.33598 0.33722 0.34700 0.35535 0.36010 0.37601 0.37733 0.38191 0.39080 0.39373 0.39953 0.40333 0.40528 0.40949 0.42226 0.43190 0.43731 0.44193 0.44870 0.45348 0.45772 0.46488 0.48493 0.49317 0.49741 0.50379 0.52458 0.52670 0.54115 0.54685 0.56549 0.57371 0.59180 0.61029 0.61397 0.63729 0.64841 0.65876 0.66709 0.71332 0.71699 0.75347 0.75747 0.78219 0.78971 0.82190 0.84089 0.85321 0.88876 0.91509 0.93512 0.94706 0.95726 0.97221 0.99399 1.00743 1.01375 1.01971 1.04469 1.05699 1.07505 1.08304 1.09677 1.12666 1.15920 1.17616 1.19137 1.19892 1.22949 1.28726 1.34964 1.37953 1.43097 1.43607 1.47530 5.14392 5.18954 5.20114 7.46246 7.60730 22.27197 22.43528 22.51600 22.54365 22.57482 22.60848 22.61947 22.65142 22.67187 22.71149 22.73628 22.74103 22.78681 22.82355 31.49585 191.73653 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 Br S N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.010557 0.151829 -0.686883 -0.696878 0.336122 0.198649 0.265447 0.194689 -0.641475 -0.412632 -0.372320 -0.388345 0.631756 -0.475730 -0.217756 -0.192084 -0.840638 0.247110 0.247715 0.235393 0.260990 0.259463 0.244486 0.246600 0.304497 0.317602 0.252479 0.268621 0.271851 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 Br S N C C C C C C C C C C C C C C -0.010557 0.151829 -0.064784 -0.202053 0.336122 0.198649 0.265447 0.194689 -0.406083 -0.151642 -0.112857 -0.143859 0.631756 -0.475730 -0.217756 0.054516 -0.047687 0.00000 -1.68816020e+00 8.84791720e-01 5.19306868e-01 3.68021768e+02 -5.99739647e+00 1.82484314e+02 -1.86727869e+00 4.59010595e+00 9.22320603e+01 -5.7869 -2.6322 -0.0016 -0.0009 0.0013 5.0776 38.0886 53.1179 75.9954 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0078 53.0004 75.9804 98.7399 115.4816 145.3582 159.4613 179.8149 208.8307 233.2422 246.5508 281.1629 300.0630 336.8616 379.4514 390.6583 406.5289 433.5615 447.3880 461.8539 523.4220 545.2800 568.1002 580.6866 626.8276 632.7853 638.8412 676.6635 725.0192 729.7178 752.5622 762.2570 824.9598 841.4730 851.3456 878.9847 904.3056 950.0320 959.6257 962.2061 969.6213 986.4564 1010.9378 1048.9190 1056.1852 1116.3097 1134.4192 1147.2435 1176.3911 1201.0594 1224.3738 1251.1554 1278.3230 1325.0344 1337.7914 1368.0431 1379.8084 1412.7813 1427.2659 1444.3299 1446.5245 1455.7043 1461.6193 1489.5953 1569.2674 1576.4324 1605.8047 1608.5477 1635.0805 2985.2796 3011.5827 3030.2579 3119.0444 3135.5894 3137.7179 3139.6659 3143.9886 3154.1319 3169.6108 3499.8797 3675.4579 6.0890 3.6642 4.0791 8.9430 4.5729 1.0673 4.6848 9.8082 3.3105 3.1850 9.4992 4.5127 4.0620 5.8635 2.3333 5.2099 1.5336 3.1025 3.1133 5.0796 3.3590 3.5600 1.1482 4.7867 6.1871 6.7962 4.9254 6.7843 4.1210 5.3206 2.9148 5.5906 1.4807 5.0508 1.5271 1.4031 1.4690 1.5003 3.1017 1.9490 1.1897 1.2778 5.9154 1.6154 2.0189 2.0744 1.1444 2.0836 1.9171 1.7115 2.1327 1.3477 1.4021 4.6990 1.1337 6.9650 3.7008 3.1958 1.2154 1.1790 3.6817 2.9649 1.0762 4.3108 7.3659 7.5853 1.6334 3.6515 5.1506 1.0607 1.0277 1.0995 1.0917 1.1049 1.0896 1.1055 1.0922 1.0929 1.0958 1.0484 1.0998 0.0052 0.0061 0.0139 0.0514 0.0359 0.0133 0.0702 0.1868 0.0851 0.1021 0.3402 0.2102 0.2155 0.3920 0.1979 0.4685 0.1493 0.3436 0.3671 0.6384 0.5422 0.6236 0.2183 0.9510 1.4323 1.6034 1.1844 1.8302 1.2763 1.6692 0.9726 1.9139 0.5937 2.1071 0.6521 0.6387 0.7078 0.7978 1.6829 1.0631 0.6590 0.7326 3.5619 1.0472 1.3269 1.5231 0.8677 1.6157 1.5632 1.4547 1.8836 1.2430 1.3499 4.8608 1.1955 7.6801 4.1513 3.7581 1.4588 1.4491 4.5389 3.7017 1.3546 5.6356 10.6874 11.1063 2.4815 5.5666 8.1131 5.5696 5.4917 5.9484 6.2576 6.4006 6.3204 6.4204 6.3605 6.4063 6.4863 7.5665 8.7532 0.5658 0.9133 0.1935 0.7793 0.9773 0.0929 0.2794 0.8642 4.9364 4.4887 2.8339 5.2396 0.6861 0.6798 27.3405 18.7989 141.0539 0.4701 5.1495 6.0734 6.1782 7.1471 92.4912 4.2970 2.9778 3.4600 7.4801 7.3090 1.3755 10.8674 0.0312 6.4339 50.3295 38.9163 29.8971 0.7543 8.0890 4.0746 2.7547 16.9705 3.0240 29.6287 0.1990 13.9455 19.2587 15.9766 0.0327 12.4947 17.9854 1.3112 1.3434 40.8631 0.0491 42.6716 1.5229 12.1544 28.3462 32.6250 18.9209 66.1551 85.4561 73.6651 22.4567 11.1137 4.9320 10.2557 93.3097 14.7748 318.4177 14.7221 33.6656 7.0513 21.5781 12.4292 8.1296 12.7385 2.4937 4.1477 7.2889 113.0837 42.6041 35 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.03 0.12 -0.02 0.01 0.08 -0.02 0.01 0.15 0.00 0.03 -0.13 0.00 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