Gaussian 09 GINC-KIMIK2033 CBGUSER 000258215 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.0485999999998 0 1 AuxInfo=1/0/N:13,14,16,11,17,9,12,10,6,15,5,8,7,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:27BrOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3s4s6;s2s5;s5;s6;s6;s8;s9;s12s13;s1s10;s11;s15s16;s4;s9;s10;s11;s12;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13575.inp" -scrdir="/scratch/" chk=000258215.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 000258215 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 6 6 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 15 8 27 7 5 7 18 8 9 7 10 11 12 13 19 15 20 16 21 14 22 14 23 24 17 17 25 26 1.9093 1.3822 0.9877 1.2158 1.4278 1.4038 1.0278 1.425 1.3997 1.5032 1.4007 1.4009 1.3929 1.4012 1.0977 1.3964 1.0924 1.3982 1.0924 1.4017 1.0859 1.3942 1.0897 1.089 1.3977 1.3989 1.0906 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 7 4 4 8 7 7 10 3 3 4 2 2 5 5 5 13 6 6 15 6 6 16 8 8 14 9 9 14 12 12 13 1 1 10 11 11 17 15 15 16 2 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 27 7 18 18 8 9 9 10 11 11 4 6 6 5 12 12 13 19 19 15 20 20 16 21 21 14 22 22 14 23 23 13 24 24 10 17 17 17 25 25 16 26 26 111.6197 125.3169 115.0542 119.622 117.8069 124.156 118.0369 120.6667 118.5492 120.7501 123.3239 123.4561 113.2144 115.1242 122.9098 121.966 120.1121 119.9083 119.9796 118.5387 120.5554 120.9019 119.6894 119.9222 120.3856 118.6921 120.872 120.4359 120.9432 119.0186 120.0382 120.2497 119.4843 120.266 119.1133 119.2741 121.6125 120.3309 119.9051 119.7633 119.0744 120.781 120.1442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 7 7 18 18 5 5 18 18 4 4 9 9 4 4 8 8 10 10 11 11 7 7 11 11 7 7 10 10 2 2 5 5 5 5 19 19 6 6 20 20 6 6 21 21 8 8 22 22 9 9 23 23 1 1 10 10 11 11 25 25 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 16 16 16 16 8 8 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 5 12 8 9 8 9 3 6 3 6 2 12 2 12 13 19 13 19 3 4 3 4 15 20 15 20 16 21 16 21 14 22 14 22 14 23 14 23 1 17 1 17 17 25 17 25 13 24 13 24 12 24 12 24 16 26 16 26 15 26 15 26 -179.9512 0.0821 179.7043 -0.415 0.6673 -179.452 -1.2549 179.5793 177.7416 -1.4242 -0.0647 179.9024 -179.9528 0.0142 -179.8797 0.1146 0.0007 179.9951 121.3845 -59.451 -56.5101 122.6544 -178.4982 0.7801 -0.6502 178.6282 178.6404 -0.7544 0.7477 -178.6472 179.9505 -0.0326 -0.0139 -179.997 -0.0157 179.9785 179.99 -0.0158 -179.78 0.1619 0.9443 -179.1138 -0.3487 179.951 179.0433 -0.657 -0.0013 -179.9905 179.9819 -0.0074 0.0161 -179.9948 -179.978 0.0111 -179.8331 -0.0623 0.225 179.9959 -0.1305 -179.9028 179.5702 -0.2021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 7381 NPrTT= 37773 LenC2= 6625 LenP2D= 21997. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 5.86D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.01301 0.01463 0.01521 0.01741 0.01773 0.01805 0.01936 0.01994 0.02078 0.02088 0.02096 0.02100 0.02105 0.02107 0.02111 0.02118 0.02120 0.02126 0.02129 0.02143 0.02190 0.02244 0.04763 0.14465 0.15285 0.15657 0.16000 0.16000 0.16002 0.16002 0.16015 0.16080 0.16116 0.18072 0.21884 0.21991 0.22372 0.22525 0.23247 0.23483 0.24144 0.24334 0.24726 0.24995 0.25798 0.27732 0.30826 0.33709 0.34547 0.34589 0.34629 0.34751 0.34861 0.34951 0.35376 0.36140 0.40097 0.41494 0.41750 0.41945 0.43085 0.43335 0.43781 0.44880 0.45414 0.45787 0.45996 0.46401 0.46525 0.47695 0.49701 0.50259 0.51021 0.83141 RFO step: Lambda=-2.84244175D-08. 1 2 0.00044925 0.00000010 0.00000014 0.00000012 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 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 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 3.71621 2.67374 1.86477 2.40223 2.67786 2.62706 1.93550 2.69444 2.67745 2.85661 2.68530 2.67887 2.65646 2.67150 2.06205 2.66062 2.06915 2.66286 2.06779 2.67480 2.07390 2.66890 2.06891 2.06880 2.66415 2.67467 2.06906 2.06667 1.95081 2.23381 1.97926 2.06953 2.01976 2.18949 2.07394 2.15163 2.04531 2.08587 2.15626 2.11291 2.01392 2.00241 2.16152 2.11926 2.08971 2.07172 2.12175 2.07848 2.12449 2.07941 2.10073 2.06051 2.12191 2.08209 2.09853 2.10257 2.11015 2.07939 2.09364 2.09122 2.08857 2.10340 2.07472 2.07905 2.12936 2.10496 2.09676 2.08147 2.06680 2.10594 2.11042 -3.13426 0.00854 -3.13869 0.00028 0.04051 -3.10371 -0.06226 3.09333 3.04003 -0.08756 -0.00295 3.13748 3.14109 -0.00167 -3.13599 0.00857 0.00290 -3.13573 2.78496 -0.37026 -0.32693 2.80104 -3.12817 -0.02999 -0.01695 3.08124 3.13272 0.00019 0.01966 -3.11287 3.14024 -0.00042 -0.00008 -3.14074 -0.00244 3.14126 3.13609 -0.00339 3.13378 0.00305 0.03446 -3.09627 -0.00830 3.13494 3.12390 -0.01604 0.00059 3.14155 3.14125 -0.00098 0.00067 -3.14029 3.14014 -0.00081 -3.12246 0.01039 0.00824 3.14110 -0.00560 -3.13843 3.13436 0.00153 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00005 -0.00004 0.00004 -0.00006 0.00002 -0.00006 0.00004 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00004 -0.00008 -0.00007 -0.00005 -0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00008 0.00008 0.00007 0.00006 -0.00008 -0.00011 -0.00006 -0.00010 -0.00065 -0.00063 -0.00039 -0.00037 0.00018 0.00015 -0.00009 -0.00012 -0.00011 -0.00012 0.00014 0.00013 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00006 0.00004 -0.00006 0.00001 -0.00004 0.00003 -0.00010 -0.00006 -0.00010 -0.00006 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00000 0.00004 0.00001 0.00010 0.00004 0.00003 -0.00003 0.00002 0.00008 -0.00002 0.00004 0.00006 0.00002 0.00001 0.00000 -0.00002 -0.00008 0.00000 -0.00006 -0.00001 0.00007 -0.00008 -0.00001 -0.00003 0.00001 0.00001 0.00006 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00009 0.00005 0.00006 -0.00012 -0.00001 0.00002 -0.00001 0.00011 -0.00011 0.00000 0.00002 -0.00007 0.00005 -0.00010 0.00009 0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00017 -0.00014 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00007 0.00002 0.00005 0.00001 0.00003 -0.00003 -0.00005 0.00004 0.00001 0.00059 0.00081 -0.00004 -0.00003 0.00010 0.00011 0.00018 0.00014 0.00003 -0.00001 0.00015 -0.00006 0.00014 -0.00007 0.00001 0.00015 0.00002 0.00015 0.00002 0.00005 -0.00014 -0.00011 -0.00008 0.00003 0.00008 0.00019 0.00011 0.00010 -0.00004 -0.00006 -0.00018 -0.00013 0.00005 0.00011 0.00005 0.00006 -0.00009 -0.00008 0.00001 -0.00009 -0.00011 -0.00021 0.00001 -0.00013 0.00003 -0.00012 0.00002 -0.00010 -0.00004 -0.00016 -0.00006 0.00005 -0.00008 0.00004 -0.00004 -0.00002 0.00006 0.00008 -0.00002 -0.00004 0.00012 0.00011 0.00009 0.00005 0.00001 0.00003 -0.00006 -0.00008 -0.00001 -0.00005 -0.00002 0.00012 -0.00007 -0.00001 -0.00003 0.00003 0.00001 0.00008 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00005 0.00001 -0.00001 -0.00011 0.00004 0.00012 -0.00016 0.00003 -0.00004 0.00001 0.00005 -0.00007 0.00001 0.00003 -0.00010 0.00007 -0.00010 0.00011 -0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00018 -0.00014 0.00001 0.00004 -0.00005 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00005 -0.00003 -0.00002 0.00004 -0.00008 0.00002 0.00006 0.00002 0.00003 -0.00005 -0.00006 0.00004 0.00002 0.00062 0.00085 -0.00012 -0.00010 0.00005 0.00008 0.00019 0.00013 0.00001 -0.00005 0.00024 0.00001 0.00021 -0.00001 -0.00007 0.00003 -0.00004 0.00006 -0.00064 -0.00058 -0.00054 -0.00048 0.00009 0.00018 -0.00001 0.00007 0.00000 -0.00002 0.00010 0.00007 -0.00020 -0.00014 0.00004 0.00010 0.00007 0.00007 -0.00004 -0.00003 -0.00006 -0.00008 -0.00014 -0.00017 -0.00009 -0.00020 -0.00006 -0.00017 -0.00002 -0.00011 -0.00008 -0.00016 -0.00004 0.00005 -0.00004 0.00005 0.00006 0.00003 0.00009 0.00005 0.00000 0.00003 0.00010 0.00014 3.71630 2.67380 1.86477 2.40226 2.67780 2.62698 1.93549 2.69439 2.67744 2.85673 2.68524 2.67886 2.65643 2.67152 2.06206 2.66069 2.06916 2.66284 2.06777 2.67482 2.07391 2.66888 2.06892 2.06879 2.66410 2.67472 2.06907 2.06666 1.95070 2.23385 1.97938 2.06937 2.01979 2.18945 2.07395 2.15168 2.04524 2.08589 2.15629 2.11281 2.01399 2.00231 2.16163 2.11924 2.08972 2.07173 2.12173 2.07845 2.12467 2.07927 2.10073 2.06055 2.12186 2.08212 2.09850 2.10256 2.11014 2.07936 2.09368 2.09119 2.08855 2.10344 2.07464 2.07907 2.12942 2.10498 2.09678 2.08142 2.06673 2.10598 2.11044 -3.13364 0.00938 -3.13881 0.00018 0.04056 -3.10363 -0.06207 3.09346 3.04004 -0.08761 -0.00271 3.13749 3.14130 -0.00168 -3.13606 0.00860 0.00285 -3.13567 2.78432 -0.37084 -0.32747 2.80056 -3.12808 -0.02982 -0.01696 3.08131 3.13271 0.00017 0.01976 -3.11279 3.14004 -0.00056 -0.00004 -3.14064 -0.00237 3.14133 3.13606 -0.00343 3.13373 0.00296 0.03432 -3.09644 -0.00839 3.13474 3.12383 -0.01622 0.00057 3.14144 3.14117 -0.00114 0.00063 -3.14023 3.14010 -0.00076 -3.12240 0.01041 0.00833 3.14115 -0.00560 -3.13839 3.13446 0.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.001799 0.000449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.288781e-08 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 1 2 2 3 4 4 4 5 5 6 6 6 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 15 8 27 7 5 7 18 8 9 7 10 11 12 13 19 15 20 16 21 14 22 14 23 24 17 17 25 26 1.9665 1.4149 0.9868 1.2712 1.4171 1.3902 1.0242 1.4258 1.4168 1.5117 1.421 1.4176 1.4057 1.4137 1.0912 1.4079 1.0949 1.4091 1.0942 1.4154 1.0975 1.4123 1.0948 1.0948 1.4098 1.4154 1.0949 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 7 4 4 8 7 7 10 3 3 4 2 2 5 5 5 13 6 6 15 6 6 16 8 8 14 9 9 14 12 12 13 1 1 10 11 11 17 15 15 16 2 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 27 7 18 18 8 9 9 10 11 11 4 6 6 5 12 12 13 19 19 15 20 20 16 21 21 14 22 22 14 23 23 13 24 24 10 17 17 17 25 25 16 26 26 111.7733 127.9878 113.4034 118.5754 115.7236 125.4483 118.828 123.2792 117.1874 119.5118 123.5447 121.0611 115.3893 114.7295 123.846 121.4244 119.7317 118.7005 121.5676 119.0882 121.7243 119.1415 120.3628 118.0584 121.5767 119.2949 120.2369 120.4681 120.9029 119.1404 119.9566 119.8179 119.6662 120.5159 118.8726 119.121 122.0035 120.6051 120.1352 119.2596 118.4186 120.6614 120.9181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 7 7 18 18 5 5 18 18 4 4 9 9 4 4 8 8 10 10 11 11 7 7 11 11 7 7 10 10 2 2 5 5 5 5 19 19 6 6 20 20 6 6 21 21 8 8 22 22 9 9 23 23 1 1 10 10 11 11 25 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 16 16 16 8 8 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 5 12 8 9 8 9 3 6 3 6 2 12 2 12 13 19 13 19 3 4 3 4 15 20 15 20 16 21 16 21 14 22 14 22 14 23 14 23 1 17 1 17 17 25 17 25 13 24 13 24 12 24 12 24 16 26 16 26 15 26 15 -179.5796 0.489 -179.8336 0.0158 2.3211 -177.8295 -3.5673 177.2348 174.1809 -5.017 -0.169 179.7642 179.971 -0.0958 -179.6792 0.491 0.166 -179.6638 159.5663 -21.2141 -18.7316 160.488 -179.2311 -1.7184 -0.9709 176.5418 179.4914 0.0109 1.1265 -178.3541 179.9226 -0.024 -0.0043 -179.9509 -0.1399 179.9807 179.685 -0.1945 179.5524 0.1746 1.9746 -177.4032 -0.4758 179.6189 178.9861 -0.9192 0.0338 179.9976 179.9802 -0.056 0.0384 -179.9251 179.9169 -0.0466 -178.904 0.5952 0.4723 179.9715 -0.3206 -179.8185 179.5855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.0485999999998 AuxInfo=1/0/N:13,14,16,11,17,9,12,10,6,15,5,8,7,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:27BrOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3s4s6;s2s5;s5;s6;s6;s8;s9;s12s13;s1s10;s11;s15s16;s4;s9;s10;s11;s12;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.835723 0.000000 6.284468 4.918267 0.000000 5.693681 2.677906 2.307444 0.000000 6.982183 2.369256 2.901108 1.427809 0.000000 4.167586 4.768254 2.398567 2.427753 3.800949 0.000000 5.380334 4.074314 1.215836 1.403815 2.515312 1.503224 0.000000 7.510876 1.382152 4.310105 2.442840 1.424981 4.847914 3.771218 0.000000 7.968325 3.648513 2.814918 2.498367 1.399683 4.506929 3.025240 2.421713 0.000000 2.861786 4.897774 3.477542 3.035479 4.402002 1.400650 2.523744 5.226871 5.275912 0.000000 4.693511 5.791135 3.041135 3.510500 4.812636 1.400910 2.497016 5.876936 5.397487 2.435340 0.000000 8.836648 2.437736 5.298238 3.738510 2.464228 6.165844 4.971658 1.392911 2.820829 6.576385 7.168100 0.000000 9.228740 4.152908 4.162706 3.763589 2.427030 5.897173 4.423789 2.772844 1.401229 6.612483 6.777692 2.424352 0.000000 9.616104 3.694088 5.227051 4.246143 2.820354 6.601861 5.225628 2.404102 2.432325 7.169939 7.549484 1.401699 1.394187 0.000000 1.909334 6.001219 4.676121 4.348570 5.744689 2.404272 3.792380 6.493677 6.646568 1.396383 2.784180 7.865741 7.991520 8.525609 0.000000 4.172278 6.748503 4.374803 4.697745 6.068983 2.420268 3.785764 7.028200 6.749396 2.809629 1.398165 8.367036 8.133356 8.849321 2.410532 0.000000 2.865147 6.847288 5.055650 5.046012 6.471408 2.798477 4.301168 7.303355 7.295670 2.439174 2.426329 8.683600 8.677014 9.291565 1.397709 1.398867 0.000000 5.197338 2.218859 3.209291 1.027784 2.082753 2.551618 2.110293 2.549192 3.373704 2.826177 3.626412 3.940637 4.509700 4.736713 4.004832 4.607106 4.770116 0.000000 7.895648 4.533504 2.106963 2.758248 2.167056 4.224776 2.734513 3.424671 1.097673 5.127203 4.991588 3.918430 2.169210 3.423233 6.463967 6.365526 7.007349 3.764057 0.000000 2.977523 4.469871 3.686512 2.918258 4.110908 2.170470 2.745451 4.804572 5.022702 1.092426 3.426385 6.099402 6.268800 6.728915 2.170282 3.901966 3.429737 2.676425 5.000669 0.000000 5.785771 6.069923 2.909377 3.736794 4.849204 2.163932 2.690347 5.982315 5.235231 3.422000 1.092388 7.176525 6.563022 7.418696 3.876460 2.166399 3.417804 4.033657 4.738398 4.324561 0.000000 9.377858 2.710679 6.330018 4.603893 3.449333 7.005356 5.911950 2.161376 3.906704 7.309146 8.011765 1.085874 3.409765 2.164709 8.539438 9.146713 9.390625 4.622420 5.004298 6.786283 8.063511 0.000000 10.032091 5.242296 4.585112 4.645500 3.407193 6.586991 5.085154 3.862500 2.152241 7.372361 7.388713 3.411819 1.089658 2.156862 8.750136 8.769657 9.385445 5.474615 2.478315 7.060682 7.079094 4.310541 0.000000 10.659706 4.586800 6.232873 5.335055 3.909352 7.686615 6.296929 3.391428 3.418237 8.248358 8.619812 2.157157 2.158747 1.089015 9.605908 9.928421 10.380573 5.804895 4.319346 7.778190 8.452366 2.487800 2.488526 0.000000 5.023935 7.628582 5.110432 5.596610 6.919058 3.409239 4.655645 7.889368 7.529166 3.900173 2.159761 9.201868 8.894688 9.644888 3.400419 1.090553 2.158876 5.534921 7.091595 4.992485 2.494449 9.984474 9.482267 10.709818 0.000000 2.980225 7.781021 6.126664 6.110665 7.538184 3.890205 5.392847 8.319795 8.385290 3.428099 3.415493 9.707196 9.764258 10.356250 2.169624 2.163917 1.091729 5.773459 8.095931 4.331346 4.319677 10.376787 10.477164 11.444882 2.488484 0.000000 7.494667 0.987657 5.887972 3.664398 3.225568 5.721549 5.061900 1.972747 4.387543 5.772501 6.723038 2.515419 4.645849 3.903558 6.808469 7.627977 7.672748 3.171049 5.352594 5.296446 7.003100 2.365274 5.722748 4.626693 8.493066 8.561688 0.000000 0.7393265 0.1468939 0.1306589 -9.96865 -9.95404 -9.93326 -9.93001 -9.92765 -9.92494 -9.92195 -9.91229 -9.90614 -9.89914 -9.89879 -0.99792 -0.98667 -0.86452 -0.82017 -0.78121 -0.76657 -0.71687 -0.68637 -0.68175 -0.67967 -0.60592 -0.58955 -0.56943 -0.55244 -0.52479 -0.51048 -0.49365 -0.47818 -0.44972 -0.43930 -0.42004 -0.41419 -0.40788 -0.39438 -0.39088 -0.39059 -0.37358 -0.36602 -0.35695 -0.35386 -0.33765 -0.32693 -0.32024 -0.31196 -0.30434 -0.29018 -0.27878 -0.26215 -0.25223 -0.22933 -0.21860 -0.21350 -0.19125 -0.07084 -0.05702 -0.04178 -0.03696 -0.02819 0.00232 0.01471 0.03921 0.04594 0.05506 0.07744 0.08671 0.10195 0.10462 0.11394 0.12895 0.13209 0.13802 0.14509 0.15628 0.16363 0.17228 0.17950 0.18395 0.20001 0.20726 0.22432 0.23453 0.24029 0.24667 0.25973 0.26775 0.27212 0.27773 0.28648 0.28887 0.29786 0.32139 0.32705 0.33147 0.33711 0.33895 0.34358 0.35642 0.35904 0.36359 0.37162 0.37341 0.38377 0.38786 0.39125 0.39353 0.40251 0.40472 0.40654 0.41218 0.42602 0.43358 0.43535 0.43712 0.45035 0.46069 0.47061 0.47523 0.48334 0.49683 0.50629 0.52683 0.54029 0.55929 0.57397 0.58855 0.61300 0.62084 0.62641 0.63229 0.64288 0.64392 0.68250 0.69888 0.71134 0.71484 0.72289 0.74360 0.76395 0.76872 0.81236 0.84044 0.87248 0.90055 0.90816 0.91421 0.93819 0.94654 0.95648 0.97359 0.97785 1.00907 1.03285 1.04114 1.07005 1.12245 1.13229 1.14860 1.16309 1.21360 1.22523 1.23953 1.28191 1.35777 1.42805 1.44469 1.48885 1.70832 1.72767 7.78245 22.25148 22.31234 22.49833 22.52931 22.54488 22.58261 22.58976 22.64668 22.65931 22.67011 22.67584 22.77888 22.78586 31.50347 41.50779 41.55363 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81079 -18.74771 -14.04164 -10.01229 -9.97516 -9.96865 -9.95404 -9.93326 -9.93001 -9.92765 -9.92494 -9.92195 -9.91229 -9.90614 -9.89914 -9.89879 -0.99792 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0.90576 0.81209 0.81065 0.09579 0.11819 0.11917 1.17436 0.81391 0.77123 0.30545 0.93395 0.80422 0.82431 0.02428 0.10822 0.10000 1.17434 0.81407 0.75257 0.53951 0.93739 0.84108 0.85729 0.02896 0.16978 0.18772 1.17434 0.81395 0.75151 0.53990 0.89758 0.81170 0.92774 0.08392 0.21384 0.14332 1.17436 0.81401 0.75388 0.55028 0.90224 0.78841 0.93432 0.09030 0.19295 0.18440 1.17428 0.81415 0.74570 0.51360 0.90191 0.87628 0.88075 0.04222 0.20951 0.21942 1.17435 0.81412 0.75136 0.52885 0.91603 0.85686 0.85762 0.00730 0.18877 0.16120 1.17438 0.81415 0.75534 0.50660 0.94179 0.83795 0.84312 0.14222 0.10587 0.09514 1.17447 0.81397 0.74881 0.64856 0.90829 0.84540 0.80576 0.04805 0.22607 -0.02803 1.17439 0.81411 0.75836 0.50357 0.90651 0.79147 0.92104 0.03976 0.22069 0.07605 1.17437 0.81408 0.75658 0.51195 0.92871 0.79791 0.89931 0.17390 0.18234 -0.04769 0.48327 0.15914 0.50264 0.18699 0.51222 0.21152 0.51379 0.22323 0.51761 0.25677 0.51797 0.25003 0.51859 0.25138 0.51651 0.24136 0.51332 0.23156 0.47945 0.14954 -1.7918 -3.0956 1.4893 3.8744 -91.0343 -107.5922 -104.0471 -1.1430 -13.0233 -0.5192 9.8569 -6.7010 -3.1559 -1.1430 -13.0233 -0.5192 -166.6673 31.0355 -70.2538 -51.9994 -20.3330 -29.4063 -51.9499 -7.4831 -19.8257 39.0593 -6357.8180 -537.3746 -1267.3686 231.2879 -551.3063 382.2031 107.1193 -375.8646 125.7493 -1192.3108 -1296.0778 -288.3895 -18.3913 -134.4285 142.4699 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 0 282.0485999999998 AuxInfo=1/0/N:13,14,16,11,17,9,12,10,6,15,5,8,7,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:27BrOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3s4s6;s2s5;s5;s6;s6;s8;s9;s12s13;s1s10;s11;s15s16;s4;s9;s10;s11;s12;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.179576 0.000000 6.605552 4.939012 0.000000 5.608122 2.632797 2.345555 0.000000 6.883334 2.392238 2.966153 1.417061 0.000000 4.251664 4.677955 2.425689 2.453523 3.824964 0.000000 5.496111 4.001530 1.271203 1.390182 2.523030 1.511652 0.000000 7.148874 1.414884 4.365469 2.407278 1.425837 4.823949 3.745192 0.000000 8.080783 3.698318 2.927750 2.518808 1.416848 4.585303 3.094990 2.447176 0.000000 2.919485 4.434612 3.702410 2.923041 4.310150 1.421002 2.581027 4.965541 5.352894 0.000000 4.770280 6.037510 2.846155 3.707445 4.992707 1.417596 2.500574 6.105601 5.521759 2.452230 0.000000 8.496962 2.488685 5.385401 3.718258 2.469646 6.166987 4.975602 1.405740 2.842237 6.361715 7.406975 0.000000 9.295168 4.217484 4.297806 3.783684 2.448002 5.980462 4.501840 2.805551 1.413695 6.667192 6.933424 2.446669 0.000000 9.485784 3.759917 5.355732 4.254718 2.841774 6.656758 5.280348 2.434498 2.458460 7.101733 7.764344 1.415446 1.412322 0.000000 1.966532 5.652113 4.847656 4.318141 5.711848 2.438610 3.851523 6.316359 6.742872 1.407937 2.803871 7.716726 8.069835 8.500024 0.000000 4.245158 6.974018 4.246903 4.886197 6.244557 2.452480 3.809396 7.243705 6.882883 2.830042 1.409127 8.595229 8.294552 9.060420 2.426957 0.000000 2.924592 6.824108 5.093661 5.148908 6.563424 2.846301 4.356276 7.349461 7.426026 2.464498 2.453518 8.746471 8.812181 9.402270 1.409808 1.415376 0.000000 4.910239 2.107535 3.239929 1.024221 2.051848 2.572679 2.084163 2.467326 3.373913 2.538642 3.932763 3.872252 4.498405 4.702172 3.876670 4.902537 4.896032 0.000000 8.164607 4.555253 2.224397 2.769769 2.164041 4.316297 2.817836 3.431610 1.091188 5.312193 5.024809 3.933305 2.191882 3.454246 6.641836 6.423829 7.140182 3.763978 0.000000 2.990737 3.610123 4.067236 2.670691 3.908978 2.203287 2.845901 4.304380 5.105366 1.094950 3.456379 5.679707 6.306011 6.553682 2.163942 3.923862 3.443144 2.033541 5.272875 0.000000 5.863919 6.496560 2.489724 3.987597 5.090801 2.160131 2.650209 6.341154 5.347995 3.431884 1.094226 7.544104 6.730438 7.710830 3.897696 2.190382 3.453775 4.441202 4.676869 4.349232 0.000000 8.892691 2.755794 6.417849 4.583030 3.462119 6.990328 5.907871 2.175844 3.939681 7.020538 8.278608 1.097459 3.444657 2.187059 8.319883 9.399712 9.432721 4.546276 5.030714 6.237617 8.492160 0.000000 10.218450 5.311936 4.742232 4.679514 3.435248 6.699623 5.191367 3.900370 2.168990 7.511441 7.517904 3.439237 1.094822 2.176580 8.899779 8.910672 9.545207 5.478509 2.518202 7.232279 7.177526 4.351013 0.000000 10.521528 4.657177 6.375976 5.349067 3.936536 7.749611 6.362399 3.425936 3.450794 8.186414 8.843930 2.176213 2.182513 1.094762 9.582582 10.149027 10.496336 5.772043 4.362651 7.610592 8.757071 2.513777 2.514916 0.000000 5.096280 8.010353 4.902257 5.841651 7.156849 3.444822 4.675953 8.219498 7.677948 3.924935 2.175684 9.546623 9.086330 9.933848 3.419154 1.094901 2.171861 5.929158 7.116628 5.018605 2.531880 10.382917 9.624833 11.012433 0.000000 3.026084 7.765668 6.162867 6.218995 7.635221 3.939916 5.449837 8.372203 8.518144 3.452683 3.447975 9.774573 9.901826 10.469927 2.180856 2.188605 1.093635 5.909037 8.229913 4.338141 4.365962 10.422694 10.638658 11.562907 2.512508 0.000000 6.699242 0.986792 5.913403 3.618500 3.246930 5.619619 4.988151 2.002861 4.440436 5.263058 6.981872 2.576149 4.717102 3.977281 6.398556 7.864353 7.624376 3.059793 5.379686 4.369034 7.467168 2.424291 5.800293 4.707723 8.909590 8.518853 0.000000 0.6844661 0.1552086 0.1278787 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7381 NPrTT= 37773 LenC2= 6606 LenP2D= 21925. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 6.40D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -718.754706208380 -718.688900175743 0.065806032637 -718.932797730268 -0.243897554525 -718.986213253549 -0.053415523281 -719.055160664417 -0.068947410868 -719.057329457101 -0.002168792684 -719.057716784179 -0.000387327078 -719.057788954823 -0.000072170644 -719.057795131737 -0.000006176914 -719.057795375028 -0.000000243291 -719.057795409237 -0.000000034209 -719.057795412504 -0.000000003268 -719.057795412968 -0.000000000463 -719.057795412980 -0.000000000013 -719.057795412965 0.000000000015 -719.057795413 15 7.073913880353e+02 -3.771171354618e+03 1.294763518698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 939524096 MDV= 771280142 LenX= 771280142 LenY= 771243220 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.04963616e-01 -1.21789118e+00 5.85927484e-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 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008719815 0.001905259 0.018181229 0.010431117 -0.015518128 0.013843692 -0.009054232 0.047798279 -0.053458900 -0.006732690 0.000643894 0.003726782 0.008124786 -0.005906918 0.005070792 -0.009441431 0.001871994 -0.003254393 0.005098429 -0.047010520 0.051666762 0.005447995 0.005893327 -0.007362823 0.005076581 0.012290084 -0.013554903 -0.005080605 0.001656034 0.007492031 -0.000870593 -0.000220544 -0.010779631 -0.001310073 0.001480447 -0.001297690 -0.002479914 0.006704003 -0.006396666 -0.013221438 0.000832055 0.001880187 -0.000673571 -0.000570556 -0.002970266 0.002714895 -0.003457184 -0.009050007 0.011334943 -0.004135908 0.001606951 0.000189734 0.001923628 -0.002679082 -0.002306969 -0.003712020 0.004200012 -0.000358955 0.000487109 0.001329131 -0.001298562 0.000453022 -0.000995794 -0.003703979 -0.004332948 0.005258163 -0.001499968 0.002341770 -0.002068910 -0.004214827 0.000751651 0.000102070 0.001935989 -0.001540118 -0.001722787 0.001407343 -0.000181283 0.001122244 0.001766180 -0.000446431 0.000111805 0.053458900 0.012544382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -719.070265686497 -719.070294525678 -0.000028839181 -719.070294276048 0.000000249631 -719.070294641945 -0.000000365897 -719.070294680620 -0.000000038675 -719.070294691526 -0.000000010906 -719.070294691760 -0.000000000234 -719.070294691810 -0.000000000050 -719.070294691805 0.000000000005 -719.070294692 9 7.067008841491e+02 -3.755652774095e+03 1.287373646384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 939524096 MDV= 771280142 LenX= 771280142 LenY= 771243220 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= 18336 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815149 -18.743238 -14.047427 -10.014679 -9.980587 -9.975886 -9.960566 -9.940679 -9.937587 -9.933989 -9.929294 -9.922777 -9.920429 -9.914017 -9.907677 -9.906779 -0.990888 -0.956608 -0.869185 -0.812782 -0.779770 -0.758640 -0.715529 -0.685655 -0.682950 -0.681432 -0.609320 -0.589096 -0.571623 -0.549670 -0.526556 -0.509918 -0.495636 -0.478953 -0.451359 -0.431460 -0.420098 -0.414177 -0.407042 -0.396921 -0.391303 -0.387302 -0.370188 -0.364102 -0.359343 -0.348679 -0.338404 -0.323894 -0.322630 -0.316427 -0.304361 -0.287255 -0.275171 -0.262896 -0.250147 -0.229588 -0.221345 -0.212307 -0.195038 -0.089770 -0.060315 -0.055473 -0.041050 -0.033084 0.005202 0.008950 0.038635 0.047814 0.052821 0.070745 0.086467 0.092636 0.106653 0.112856 0.129573 0.131571 0.138110 0.142113 0.152701 0.157577 0.166794 0.176081 0.187216 0.194679 0.209524 0.219203 0.226249 0.244994 0.247932 0.259106 0.261589 0.270533 0.273569 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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.21453 0.78636 1.33412 1.34151 0.98425 0.51177 0.54230 0.22305 0.02669 0.02045 0.00957 1.13225 0.85954 0.94003 0.90186 1.16799 1.23178 1.06732 0.42894 0.45923 0.30029 1.13251 0.85919 0.97167 0.86754 1.30893 1.02944 1.03913 0.44036 0.34907 0.26940 1.15911 0.83112 0.82115 0.75621 0.97312 1.10855 1.04827 0.14754 0.38207 0.24543 1.17432 0.81408 0.76208 0.30554 0.81178 0.86599 0.91668 -0.09112 0.12665 -0.03392 1.17438 0.81388 0.75565 0.47040 0.89604 0.78798 0.91404 -0.03231 0.20948 -0.25839 1.17450 0.81399 0.78696 0.25614 0.89393 0.77764 0.82490 0.10205 0.14161 0.09843 1.17440 0.81392 0.76770 0.34555 0.91350 0.81543 0.81343 0.02372 0.15742 0.06335 1.17436 0.81408 0.75380 0.54417 0.92378 0.79910 0.89822 0.03506 0.19586 0.17889 1.17436 0.81396 0.75053 0.56007 0.90663 0.78460 0.93145 0.07707 0.21163 0.08027 1.17439 0.81402 0.75489 0.56595 0.90513 0.75376 0.94988 0.04449 0.20222 0.18271 1.17432 0.81416 0.74568 0.52587 0.89324 0.84142 0.90267 0.03495 0.23023 0.18376 1.17439 0.81415 0.75228 0.53666 0.90845 0.81385 0.88886 0.01381 0.21852 0.11530 1.17441 0.81418 0.75503 0.52189 0.93372 0.80182 0.86933 0.14109 0.17259 0.03831 1.17454 0.81395 0.74788 0.67325 0.92420 0.81944 0.77777 0.03463 0.25175 -0.00613 1.17442 0.81413 0.75737 0.52440 0.92250 0.76296 0.91929 0.05377 0.21977 0.06237 1.17441 0.81409 0.75828 0.52412 0.93436 0.77459 0.89886 0.16083 0.21273 -0.05154 0.48675 0.14888 0.50520 0.18297 0.51314 0.24368 0.50866 0.21122 0.51278 0.26698 0.51513 0.25514 0.51529 0.25546 0.51412 0.24566 0.51173 0.23246 0.47887 0.14713 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 Br O O N C C C C C C C C C C C C C H H H H H H H H H H 0.005397 -0.489243 -0.267250 -0.472572 0.347910 0.268847 0.129842 0.111582 -0.317324 -0.290575 -0.347442 -0.346286 -0.236286 -0.222364 -0.211288 -0.210978 -0.200734 0.364374 0.311824 0.243183 0.280121 0.220242 0.229736 0.229256 0.240215 0.255807 0.374004 0.00000 -6.40505995e-01 -6.50022960e-01 8.48344504e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6280 -1.6522 2.1563 3.1670 -87.3744 -111.6388 -103.1490 -0.1216 -15.3331 -2.1705 13.3463 -10.9181 -2.4283 -0.1216 -15.3331 -2.1705 -129.6410 87.1768 -53.6721 -43.0275 20.2321 -38.2494 -58.1937 12.7675 -23.7121 29.1116 -6014.4715 -556.7879 -1475.9688 448.2976 -539.3489 618.7307 268.0178 -374.2079 228.7029 -1240.7778 -1253.7064 -344.4092 29.9808 -93.9527 217.8463 0 -719.0702947 5.309E-9 1.72E-5 9.9226784,-8.1173089,-1.8053695,-0.0904419,-11.3998095,-1.6136988 C01 [X(C13H10Br1N1O2)] -0.640506 -0.650023 0.8483445 @ -0.000003733 -0.000009601 0.000012028 0.000037588 0.000011356 0.000005313 0.000005884 0.000015360 -0.000006985 -0.000020428 0.000023772 -0.000019569 0.000003696 -0.000016067 0.000019404 0.000043989 -0.000016330 0.000031954 -0.000040263 -0.000023558 0.000031796 -0.000036500 -0.000008534 -0.000022712 0.000012421 0.000002921 0.000015518 -0.000048202 0.000022474 -0.000031703 -0.000002953 0.000007536 0.000000393 0.000017704 0.000001465 -0.000007290 -0.000016407 -0.000001112 0.000010697 0.000001068 0.000017596 -0.000014650 0.000031605 -0.000005416 -0.000030790 -0.000020416 0.000017445 -0.000013034 0.000007296 -0.000013743 0.000030980 0.000010029 -0.000003004 -0.000012551 -0.000000087 0.000004799 -0.000003858 0.000016422 -0.000014344 0.000011902 0.000006068 0.000006117 0.000008304 0.000000524 -0.000002811 -0.000003685 0.000005234 0.000005938 0.000000930 0.000001814 -0.000003732 -0.000000438 0.000004315 -0.000002123 0.000002494 -0.000003317 0.000000694 -0.000002119 -0.000013351 -0.000017098 -0.000012329 282.0485999999998 AuxInfo=1/0/N:13,14,16,11,17,9,12,10,6,15,5,8,7,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:27BrOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3s4s6;s2s5;s5;s6;s6;s8;s9;s12s13;s1s10;s11;s15s16;s4;s9;s10;s11;s12;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000258215 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.0485999999998 0 1 AuxInfo=1/0/N:13,14,16,11,17,9,12,10,6,15,5,8,7,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:27BrOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3s4s6;s2s5;s5;s6;s6;s8;s9;s12s13;s1s10;s11;s15s16;s4;s9;s10;s11;s12;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16576.inp" -scrdir="/scratch/" chk=000258215-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258215 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000136 0.000038 0.010590 0.002806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.869698e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.5079533326 191 443 191 59 59 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 27 27 27 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 0 282.0485999999998 AuxInfo=1/0/N:13,14,16,11,17,9,12,10,6,15,5,8,7,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:27BrOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3s4s6;s2s5;s5;s6;s6;s8;s9;s12s13;s1s10;s11;s15s16;s4;s9;s10;s11;s12;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.179576 0.000000 6.605553 4.939011 0.000000 5.608122 2.632797 2.345555 0.000000 6.883334 2.392237 2.966153 1.417061 0.000000 4.251664 4.677954 2.425690 2.453523 3.824964 0.000000 5.496111 4.001529 1.271203 1.390181 2.523030 1.511652 0.000000 7.148874 1.414884 4.365469 2.407279 1.425837 4.823949 3.745192 0.000000 8.080783 3.698318 2.927751 2.518808 1.416848 4.585303 3.094990 2.447176 0.000000 2.919486 4.434612 3.702410 2.923041 4.310150 1.421002 2.581027 4.965541 5.352894 0.000000 4.770281 6.037510 2.846154 3.707445 4.992706 1.417596 2.500574 6.105601 5.521759 2.452230 0.000000 8.496962 2.488684 5.385402 3.718258 2.469647 6.166987 4.975601 1.405740 2.842237 6.361715 7.406974 0.000000 9.295168 4.217484 4.297806 3.783684 2.448002 5.980463 4.501841 2.805551 1.413695 6.667192 6.933424 2.446669 0.000000 9.485785 3.759917 5.355732 4.254719 2.841775 6.656758 5.280348 2.434498 2.458460 7.101734 7.764344 1.415446 1.412322 0.000000 1.966532 5.652113 4.847656 4.318141 5.711848 2.438610 3.851523 6.316360 6.742872 1.407938 2.803871 7.716726 8.069836 8.500025 0.000000 4.245159 6.974017 4.246902 4.886196 6.244556 2.452480 3.809396 7.243705 6.882883 2.830042 1.409127 8.595228 8.294552 9.060421 2.426957 0.000000 2.924592 6.824108 5.093661 5.148908 6.563423 2.846301 4.356275 7.349460 7.426026 2.464497 2.453518 8.746470 8.812181 9.402271 1.409807 1.415377 0.000000 4.910240 2.107535 3.239928 1.024221 2.051848 2.572679 2.084162 2.467326 3.373913 2.538642 3.932762 3.872252 4.498406 4.702173 3.876670 4.902536 4.896031 0.000000 8.164608 4.555253 2.224398 2.769770 2.164041 4.316297 2.817837 3.431610 1.091188 5.312193 5.024809 3.933305 2.191882 3.454246 6.641836 6.423830 7.140182 3.763978 0.000000 2.990737 3.610123 4.067237 2.670692 3.908978 2.203287 2.845901 4.304381 5.105366 1.094950 3.456379 5.679707 6.306012 6.553683 2.163942 3.923862 3.443143 2.033541 5.272876 0.000000 5.863920 6.496560 2.489724 3.987597 5.090800 2.160131 2.650210 6.341154 5.347995 3.431884 1.094226 7.544104 6.730438 7.710831 3.897696 2.190381 3.453775 4.441202 4.676870 4.349232 0.000000 8.892691 2.755794 6.417850 4.583030 3.462120 6.990328 5.907871 2.175844 3.939682 7.020538 8.278608 1.097459 3.444657 2.187059 8.319883 9.399712 9.432720 4.546276 5.030714 6.237618 8.492160 0.000000 10.218451 5.311936 4.742233 4.679514 3.435248 6.699623 5.191367 3.900370 2.168990 7.511441 7.517904 3.439237 1.094822 2.176580 8.899780 8.910672 9.545206 5.478510 2.518202 7.232279 7.177526 4.351013 0.000000 10.521528 4.657177 6.375976 5.349067 3.936536 7.749611 6.362399 3.425936 3.450794 8.186414 8.843930 2.176214 2.182513 1.094762 9.582582 10.149027 10.496336 5.772044 4.362651 7.610593 8.757071 2.513777 2.514916 0.000000 5.096280 8.010353 4.902257 5.841651 7.156848 3.444822 4.675953 8.219498 7.677948 3.924935 2.175685 9.546623 9.086331 9.933849 3.419153 1.094900 2.171861 5.929158 7.116629 5.018605 2.531880 10.382917 9.624834 11.012433 0.000000 3.026085 7.765668 6.162867 6.218994 7.635221 3.939915 5.449836 8.372202 8.518143 3.452682 3.447975 9.774572 9.901826 10.469927 2.180855 2.188605 1.093635 5.909037 8.229913 4.338141 4.365962 10.422694 10.638657 11.562907 2.512507 0.000000 6.699242 0.986792 5.913403 3.618500 3.246930 5.619619 4.988151 2.002861 4.440436 5.263059 6.981872 2.576148 4.717102 3.977282 6.398556 7.864353 7.624376 3.059793 5.379686 4.369034 7.467168 2.424291 5.800293 4.707723 8.909590 8.518853 0.000000 C13H10BrNO2 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 0 282.0485999999998 AuxInfo=1/0/N:13,14,16,11,17,9,12,10,6,15,5,8,7,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:27BrOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s3s4s6;s2s5;s5;s6;s6;s8;s9;s12s13;s1s10;s11;s15s16;s4;s9;s10;s11;s12;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6844661 0.1552086 0.1278787 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= 7381 NPrTT= 37773 LenC2= 6606 LenP2D= 21925. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 6.40D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 186 186 186 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -718.779207731324 -718.263387191018 0.515820540305 -718.731655851771 -0.468268660752 -718.930565129317 -0.198909277546 -719.054033542928 -0.123468413611 -719.066668762723 -0.012635219795 -719.069952256101 -0.003283493378 -719.070263709789 -0.000311453688 -719.070301000846 -0.000037291057 -719.070305745051 -0.000004744204 -719.070305924297 -0.000000179246 -719.070305994364 -0.000000070067 -719.070305994982 -0.000000000618 -719.070305995540 -0.000000000558 -719.070305995577 -0.000000000037 -719.070305995570 0.000000000007 -719.070305996 16 7.067009718264e+02 -3.755653037529e+03 1.287373806375e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783115. IVT= 130651 IEndB= 130651 NGot= 402653184 MDV= 234408918 LenX= 234408918 LenY= 234371996 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652719 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171660742. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 9.27D-15 1.19D-09 XBig12= 6.00D+02 1.20D+01. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.27D-15 1.19D-09 XBig12= 1.33D+02 2.13D+00. 81 vectors produced by pass 2 Test12= 9.27D-15 1.19D-09 XBig12= 6.30D-01 1.54D-01. 81 vectors produced by pass 3 Test12= 9.27D-15 1.19D-09 XBig12= 4.59D-04 1.90D-03. 69 vectors produced by pass 4 Test12= 9.27D-15 1.19D-09 XBig12= 1.12D-07 3.07D-05. 15 vectors produced by pass 5 Test12= 9.27D-15 1.19D-09 XBig12= 1.15D-11 3.23D-07. 2 vectors produced by pass 6 Test12= 9.27D-15 1.19D-09 XBig12= 1.76D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 412 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.845 -6.841 197.872 -9.478 -1.628 67.917 464.236 2.909 433.040 -24.762 -11.634 104.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1463.900S 2018-02-22T09:11:40.000+01:00 -18.81515 -18.74324 -14.04743 -10.01468 -9.98058 -9.97588 -9.96056 -9.94067 -9.93758 -9.93399 -9.92929 -9.92277 -9.92043 -9.91402 -9.90767 -9.90677 -0.99089 -0.95661 -0.86918 -0.81278 -0.77978 -0.75863 -0.71553 -0.68565 -0.68295 -0.68143 -0.60932 -0.58909 -0.57162 -0.54967 -0.52656 -0.50992 -0.49563 -0.47895 -0.45136 -0.43146 -0.42010 -0.41417 -0.40704 -0.39692 -0.39130 -0.38730 -0.37019 -0.36410 -0.35934 -0.34868 -0.33840 -0.32389 -0.32263 -0.31643 -0.30436 -0.28725 -0.27517 -0.26291 -0.25015 -0.22958 -0.22134 -0.21231 -0.19504 -0.08977 -0.06031 -0.05547 -0.04105 -0.03308 0.00521 0.00895 0.03866 0.04787 0.05282 0.07074 0.08647 0.09264 0.10665 0.11286 0.12957 0.13157 0.13812 0.14212 0.15271 0.15759 0.16680 0.17608 0.18721 0.19468 0.20952 0.21922 0.22632 0.24500 0.24797 0.25912 0.26160 0.27055 0.27357 0.28370 0.28575 0.29202 0.32291 0.32404 0.32950 0.33452 0.33647 0.34155 0.34555 0.35540 0.36453 0.36591 0.37279 0.37494 0.38417 0.38532 0.39023 0.39488 0.39786 0.40054 0.40318 0.41434 0.41594 0.42538 0.43813 0.44851 0.46129 0.46436 0.46794 0.48787 0.49012 0.50220 0.50780 0.52829 0.54790 0.56905 0.57728 0.59901 0.60945 0.61036 0.61846 0.63225 0.63960 0.68226 0.68773 0.70508 0.71135 0.72017 0.72604 0.77907 0.80796 0.81531 0.85064 0.86579 0.89123 0.91205 0.92045 0.93314 0.95030 0.96519 0.96883 0.98748 1.00897 1.02394 1.05259 1.06675 1.12874 1.13310 1.14908 1.15711 1.21690 1.24040 1.24881 1.29228 1.34204 1.42600 1.43989 1.47379 1.70998 1.71963 7.57070 22.24295 22.31178 22.48663 22.52092 22.53655 22.57441 22.58933 22.64529 22.64556 22.65990 22.66945 22.75861 22.76456 31.50679 41.49957 41.55797 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 Br O O N C C C C C C C C C C C C C H H H H H H H H H H 0.005356 -0.489232 -0.267243 -0.472572 0.348029 0.268961 0.129767 0.111658 -0.317280 -0.290637 -0.347454 -0.346345 -0.236324 -0.222384 -0.211214 -0.210989 -0.200769 0.364381 0.311725 0.243209 0.280111 0.220236 0.229749 0.229256 0.240212 0.255798 0.373994 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 O O N C C C C C C C C C C C C C 0.005356 -0.115237 -0.267243 -0.108191 0.348029 0.268961 0.129767 0.111658 -0.005555 -0.047428 -0.067343 -0.126109 -0.006575 0.006872 -0.211214 0.029224 0.055030 0.00000 3.18227398e-01 -1.11260168e+00 4.61633779e-01 2.76845265e+02 -6.84140764e+00 1.97871991e+02 -9.47812076e+00 -1.62797593e+00 6.79172457e+01 -7.8936 -3.2756 0.0003 0.0005 0.0006 2.3609 18.7453 41.0271 51.1251 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7420 41.0107 51.1054 89.7871 134.6533 144.6544 177.4399 205.9111 231.5893 267.0922 284.6846 298.5005 314.1932 325.1152 416.3144 446.3193 448.2018 453.9747 498.8265 539.0826 558.3965 586.3163 641.8099 673.6518 702.0325 712.1538 723.6881 743.0982 752.7713 780.5743 809.3740 837.6284 848.6141 877.7218 889.3344 935.0111 936.1876 981.2823 986.6494 998.8238 1033.3442 1058.3922 1070.9233 1089.4816 1112.1536 1141.0295 1170.0753 1177.4022 1209.1821 1246.6935 1267.4258 1296.9431 1315.7425 1374.3228 1401.3275 1404.9986 1439.5485 1457.0814 1493.5930 1521.6807 1557.9641 1596.5558 1600.7186 1606.8223 1623.8530 3120.2671 3143.9365 3144.9194 3146.2552 3166.5795 3167.7186 3178.5611 3197.8863 3511.1144 3618.1225 5.8767 6.3673 7.8201 6.3470 6.6776 6.1658 4.7949 5.1413 6.7559 5.3824 11.7027 1.9641 1.7397 6.5512 3.4211 4.0682 3.8828 4.3217 5.8108 7.6823 3.7556 6.6763 6.9757 3.4690 6.2802 1.5808 3.0540 2.0831 1.3171 6.0649 1.5374 5.1070 1.3791 5.1405 1.7295 1.3849 1.3520 5.9021 1.3020 1.3548 2.1081 3.3375 2.1511 1.7358 2.1811 1.2412 1.0730 1.0875 1.9574 3.2190 1.8240 1.2889 1.8736 9.0135 4.7441 3.4343 2.5585 2.3004 2.6464 2.3130 6.4351 6.0700 6.0044 6.7162 5.9057 1.0889 1.0891 1.0923 1.0876 1.0980 1.0927 1.0989 1.0952 1.0758 1.0666 0.0012 0.0063 0.0120 0.0301 0.0713 0.0760 0.0889 0.1284 0.2135 0.2262 0.5588 0.1031 0.1012 0.4080 0.3493 0.4775 0.4596 0.5248 0.8519 1.3154 0.6900 1.3522 1.6930 0.9275 1.8236 0.4724 0.9424 0.6777 0.4397 2.1772 0.5934 2.1111 0.5852 2.3333 0.8059 0.7134 0.6982 3.3484 0.7467 0.7963 1.3262 2.2027 1.4535 1.2139 1.5895 0.9521 0.8655 0.8882 1.6862 2.9478 1.7263 1.2774 1.9110 10.0305 5.4889 3.9943 3.1239 2.8775 3.4783 3.1555 9.2027 9.1160 9.0646 10.2167 9.1751 6.2460 6.3427 6.3649 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