Gaussian 09 GINC-KIMIK2132 CBGUSER 000086996 EM64L-G09RevD.01 16-Jun-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 189.9962999999999 0 1 AuxInfo=1/0/N:4,5,7,8,6,10,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16BrN1C3C3C3CC3C3C3C2HHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s9;s4;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31016.inp" -scrdir="/scratch/" chk=000086996.chk nprocshared=8 mem=31GB #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 000086996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 14.0030740 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 3 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 6 10 4 5 6 7 11 8 12 13 14 9 15 9 16 10 1.9454 1.1619 1.3948 1.3948 1.4914 1.3949 1.0868 1.395 1.0869 1.0942 1.0943 1.3949 1.0875 1.3949 1.0875 1.429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 7 3 3 8 1 1 1 3 3 13 4 4 9 5 5 9 7 7 8 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 7 11 11 8 12 12 3 13 14 13 14 14 9 15 15 9 16 16 8 10 10 120.0005 120.0247 119.9748 119.9973 120.7174 119.2853 120.0022 120.7258 119.272 109.5463 107.1597 107.1516 112.1995 112.1885 108.3483 120.0072 119.137 120.8558 119.9987 119.1393 120.862 119.9941 120.011 119.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 2 2 10 10 9 9 16 16 -1 -2 179.9972 estimate D2E/DX2|estimate D2E/DX2 179.9965 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 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 11 11 3 3 12 12 4 4 15 15 5 5 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 7 11 7 11 8 12 8 12 1 13 14 1 13 14 9 15 9 15 9 16 9 16 8 10 8 10 7 10 7 10 -0.0235 -179.9621 179.9917 0.0531 0.0229 179.9699 -179.9923 -0.0453 -90.0084 151.1085 28.8577 90.0068 -28.8763 -151.1272 0.01 -179.9891 179.9495 -0.0497 -0.0088 179.9892 -179.9566 0.0414 0.0041 179.9587 -179.9968 -0.0422 -0.0047 -179.9593 179.9974 0.0428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2556 NPrTT= 12933 LenC2= 2476 LenP2D= 9148. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 8.00D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00879 0.01636 0.01706 0.01706 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02161 0.02177 0.04625 0.07301 0.14026 0.15999 0.16000 0.16000 0.16000 0.16188 0.17648 0.22000 0.22308 0.22983 0.24105 0.24998 0.25000 0.33127 0.34328 0.34567 0.35106 0.35129 0.35180 0.35248 0.41305 0.42218 0.42686 0.46292 0.46480 0.46488 0.48399 1.29119 RFO step: Lambda=-6.41973903D-06. 1 2 3 0.00167581 0.00000512 0.00000000 0.00000830 0.00000708 0.00000708 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.88967 2.26223 2.68407 2.68407 2.83116 2.65793 2.07121 2.65791 2.07121 2.07732 2.07731 2.68952 2.06788 2.68953 2.06788 2.72045 2.07582 2.10363 2.10366 2.10884 2.08630 2.08801 2.10883 2.08629 2.08803 1.94570 1.80598 1.80599 1.97716 1.97715 1.93683 2.09189 2.10510 2.08619 2.09191 2.10510 2.08618 2.08907 2.09704 2.09707 3.14068 3.14197 0.00279 -3.12984 -3.12645 0.02411 -0.00279 3.12983 3.12644 -0.02412 -1.57709 2.67753 0.45148 1.57705 -0.45151 -2.67756 0.00000 3.13948 3.13262 -0.01109 0.00000 -3.13948 -3.13261 0.01109 -0.00282 3.13724 3.14086 -0.00226 0.00282 -3.13725 -3.14086 0.00226 0.00073 -0.00202 0.00003 0.00004 -0.00002 0.00017 -0.00010 0.00018 -0.00010 -0.00009 -0.00009 -0.00017 -0.00003 -0.00017 -0.00003 0.00009 -0.00007 0.00004 0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00023 -0.00008 -0.00008 0.00028 0.00028 -0.00024 0.00007 -0.00014 0.00007 0.00006 -0.00013 0.00007 -0.00002 0.00003 -0.00001 0.00007 0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00008 -0.00007 0.00000 0.00007 -0.00008 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00401 0.00009 -0.00005 -0.00005 -0.00182 -0.00052 -0.00003 -0.00052 -0.00003 -0.00044 -0.00044 -0.00003 -0.00009 -0.00003 -0.00009 -0.00037 -0.00006 0.00003 0.00004 0.00007 -0.00039 0.00031 0.00007 -0.00039 0.00032 -0.00042 -0.00209 -0.00208 0.00111 0.00110 0.00184 -0.00006 0.00057 -0.00051 -0.00006 0.00057 -0.00051 0.00004 -0.00003 -0.00002 -0.00016 -0.00009 -0.00011 0.00031 0.00037 0.00079 0.00010 -0.00031 -0.00037 -0.00079 -0.00024 0.00197 -0.00245 0.00025 0.00245 -0.00196 0.00025 0.00002 -0.00017 -0.00040 -0.00024 -0.00002 0.00017 0.00040 -0.00038 -0.00040 -0.00016 -0.00018 0.00038 0.00040 0.00016 0.00018 0.00301 -0.00153 0.00025 0.00025 0.00065 0.00059 -0.00023 0.00060 -0.00023 0.00002 0.00003 -0.00027 -0.00001 -0.00028 -0.00002 0.00041 -0.00019 0.00011 0.00009 -0.00008 0.00028 -0.00019 -0.00005 0.00029 -0.00023 -0.00128 -0.00082 -0.00082 0.00184 0.00184 -0.00130 0.00027 -0.00096 0.00070 0.00024 -0.00095 0.00071 -0.00017 0.00016 0.00001 0.00488 0.00343 0.00041 -0.00069 -0.00025 -0.00135 -0.00040 0.00070 0.00025 0.00135 0.00033 0.00103 -0.00037 -0.00033 0.00037 -0.00104 -0.00077 0.00009 0.00033 0.00119 0.00077 -0.00009 -0.00034 -0.00120 0.00112 0.00080 0.00027 -0.00005 -0.00112 -0.00080 -0.00027 0.00005 0.00703 -0.00145 0.00020 0.00020 -0.00117 0.00007 -0.00025 0.00008 -0.00026 -0.00041 -0.00041 -0.00030 -0.00010 -0.00031 -0.00010 0.00004 -0.00026 0.00014 0.00012 -0.00001 -0.00010 0.00012 0.00001 -0.00010 0.00009 -0.00170 -0.00290 -0.00290 0.00293 0.00292 0.00050 0.00021 -0.00039 0.00019 0.00018 -0.00038 0.00020 -0.00013 0.00013 -0.00001 0.00472 0.00334 0.00030 -0.00038 0.00012 -0.00056 -0.00030 0.00039 -0.00012 0.00057 0.00010 0.00302 -0.00283 -0.00008 0.00284 -0.00301 -0.00053 0.00011 0.00016 0.00079 0.00052 -0.00011 -0.00016 -0.00080 0.00074 0.00040 0.00011 -0.00023 -0.00074 -0.00040 -0.00011 0.00023 3.89669 2.26079 2.68427 2.68427 2.82999 2.65800 2.07096 2.65799 2.07096 2.07691 2.07690 2.68923 2.06777 2.68922 2.06778 2.72049 2.07557 2.10377 2.10379 2.10882 2.08620 2.08813 2.10884 2.08619 2.08812 1.94400 1.80308 1.80309 1.98008 1.98008 1.93733 2.09210 2.10471 2.08637 2.09209 2.10472 2.08638 2.08894 2.09717 2.09707 3.14539 3.14531 0.00309 -3.13022 -3.12632 0.02355 -0.00309 3.13022 3.12632 -0.02355 -1.57700 2.68054 0.44865 1.57697 -0.44867 -2.68057 -0.00052 3.13959 3.13278 -0.01029 0.00053 -3.13959 -3.13278 0.01030 -0.00208 3.13764 3.14097 -0.00249 0.00208 -3.13764 -3.14097 0.00248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002018 0.000267 0.007772 0.001676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.181372e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 6 10 4 5 6 7 11 8 12 13 14 9 15 9 16 10 2.0583 1.1971 1.4203 1.4204 1.4982 1.4065 1.096 1.4065 1.096 1.0993 1.0993 1.4232 1.0943 1.4232 1.0943 1.4396 -DE/DX = 0.0007|-DE/DX = -0.002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 5 3 3 7 3 3 8 1 1 1 3 3 13 4 4 9 5 5 9 7 7 8 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 7 11 11 8 12 12 3 13 14 13 14 14 9 15 15 9 16 16 8 10 10 118.936 120.5292 120.531 120.8275 119.5364 119.6342 120.8269 119.5358 119.6353 111.4804 103.4751 103.4755 113.2826 113.2826 110.9724 119.8567 120.6133 119.5299 119.8576 120.6131 119.5292 119.695 120.1515 120.1535 -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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 2 10 9 16 -1 179.9476 -DE/DX|=|0.0001 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 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 11 11 3 3 12 12 4 4 15 15 5 5 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 7 11 7 11 8 12 8 12 1 13 14 1 13 14 9 15 9 15 9 16 9 16 8 10 8 10 7 10 7 0.1599 -179.3264 -179.1322 1.3815 -0.16 179.3261 179.1321 -1.3818 -90.3608 153.4109 25.8679 90.3585 -25.8698 -153.4128 0.0001 179.879 179.4859 -0.6352 0.0001 -179.8787 -179.4855 0.6357 -0.1618 179.7508 179.958 -0.1294 0.1617 -179.751 -179.9581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.9962999999999 AuxInfo=1/0/N:4,5,7,8,6,10,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16BrN1C3C3C3CC3C3C3C2HHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s9;s4;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 7.743356 0.000000 2.819635 5.380647 0.000000 3.589840 4.836603 1.394840 0.000000 3.589163 4.836436 1.394794 2.415900 0.000000 1.945392 6.872072 1.491425 2.500356 2.499689 0.000000 4.770105 3.503317 2.415929 1.394873 2.789627 3.782011 0.000000 4.769712 3.503024 2.416035 2.789757 1.394972 3.781694 2.415900 0.000000 5.261761 2.590829 2.789818 2.416070 2.416050 4.281243 1.394863 1.394860 0.000000 6.620142 1.161866 4.218781 3.722854 3.722748 5.710206 2.445700 2.445499 1.428963 0.000000 3.652165 5.643042 2.162285 1.086827 3.405588 2.719789 2.147086 3.876522 3.396088 4.590774 0.000000 3.651199 5.642699 2.162359 3.405681 1.086859 2.718873 3.876423 2.147059 3.396027 4.590551 4.311900 0.000000 2.497569 7.355194 2.157493 3.376636 2.666715 1.094192 4.539364 4.039373 4.802515 6.206529 3.713603 2.476786 0.000000 2.497502 7.355701 2.157415 2.667459 3.376178 1.094264 4.039975 4.539344 4.802840 6.206965 2.477860 3.712881 1.774400 0.000000 5.542345 3.502654 3.395573 2.146036 3.877028 4.645168 1.087489 3.407143 2.164313 2.684580 2.456004 4.963856 5.477479 4.727383 0.000000 5.541645 3.502244 3.395632 3.877122 2.146120 4.644612 3.407151 1.087454 2.164345 2.684346 4.963919 2.455919 4.726489 5.477250 4.315600 0.000000 3.3213174 0.3634863 0.3561608 -9.93883 -9.93880 -9.93423 -9.93420 -0.86038 -0.82989 -0.78589 -0.73227 -0.71607 -0.65143 -0.59024 -0.57700 -0.52783 -0.46529 -0.45589 -0.42248 -0.41246 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6PZ 3 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21366 0.77019 1.28119 1.36678 1.01266 0.47661 0.53802 0.22898 0.02545 0.02752 0.02162 1.16037 0.82965 0.94804 0.74671 1.08559 0.81655 0.83345 0.15110 0.20616 0.21559 1.17437 0.81400 0.76192 0.33093 0.89800 0.93552 0.77112 -0.19202 -0.22620 0.21225 1.17436 0.81403 0.75518 0.53160 0.92834 0.94224 0.76267 0.06082 0.14470 0.22778 1.17436 0.81403 0.75518 0.53162 0.92832 0.94223 0.76264 0.06081 0.14456 0.22784 1.17431 0.81410 0.71687 0.92005 0.87758 0.98590 0.79166 0.11354 0.37147 0.14110 1.17436 0.81398 0.75580 0.54956 0.93222 0.94129 0.75341 0.10026 0.13291 0.22155 1.17436 0.81398 0.75580 0.54962 0.93220 0.94130 0.75337 0.10030 0.13297 0.22155 1.17426 0.81403 0.75854 0.36080 0.87741 0.95124 0.82751 -0.08668 -0.29803 0.20343 1.17454 0.81359 0.78522 0.30057 0.96394 0.79845 0.80510 0.15316 0.26552 0.20385 0.51788 0.23091 0.51787 0.23094 0.51266 0.19162 0.51264 0.19168 0.51631 0.21915 0.51633 0.21911 3.2643 0.0013 2.1418 3.9043 -89.3599 -58.8851 -68.7806 -0.0011 4.1373 -0.0032 -17.0180 13.4568 3.5613 -0.0011 4.1373 -0.0032 -49.7043 0.0256 25.6102 -41.0091 0.0295 36.6562 -34.6485 0.0029 12.8645 0.0006 -3265.8628 -288.7281 -227.2791 0.0391 123.2680 0.0871 -0.0334 99.1289 -0.0131 -490.5206 -469.6192 -99.8525 -0.0135 47.3188 0.0131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.9962999999999 AuxInfo=1/0/N:4,5,7,8,6,10,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16BrN1C3C3C3CC3C3C3C2HHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s9;s4;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 7.984751 0.000000 2.956297 5.479661 0.000000 3.746481 4.913130 1.420349 0.000000 3.746480 4.912609 1.420350 2.446823 0.000000 2.058324 6.977717 1.498187 2.534533 2.534556 0.000000 4.946333 3.570776 2.458287 1.406513 2.828556 3.829316 0.000000 4.946323 3.570056 2.458274 2.828540 1.406506 3.829321 2.461320 0.000000 5.455930 2.636723 2.842949 2.448877 2.448884 4.341052 1.423235 1.423238 0.000000 6.826452 1.197122 4.282543 3.765271 3.765290 5.780616 2.481192 2.481220 1.439601 0.000000 3.774247 5.733269 2.180271 1.096039 3.440395 2.742617 2.168892 3.924545 3.441298 4.647296 0.000000 3.774232 5.732481 2.180265 3.440390 1.096038 2.742644 3.924561 2.168898 3.441311 4.647329 4.346452 0.000000 2.549430 7.475661 2.180573 3.430836 2.708915 1.099270 4.607539 4.095198 4.877745 6.292259 3.758919 2.501165 0.000000 2.549432 7.475890 2.180568 2.708870 3.430852 1.099265 4.095166 4.607528 4.877723 6.292228 2.501106 3.758948 1.811570 0.000000 5.732133 3.545721 3.452048 2.177904 3.922799 4.710845 1.094273 3.450443 2.181341 2.701575 2.505755 5.018803 5.562554 4.802130 0.000000 5.732128 3.544425 3.452038 3.922784 2.177897 4.710859 3.450439 1.094274 2.181338 2.701608 5.018788 2.505765 4.802178 5.562556 4.350555 0.000000 3.2347015 0.3414792 0.3347554 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= 112 112 112 112 112 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 2556 NPrTT= 12933 LenC2= 2473 LenP2D= 9096. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 9.02D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 111 111 111 112 112 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -375.938215662321 -375.956334570073 -0.018118907752 -376.014949629325 -0.058615059252 -375.812005930963 0.202943698362 -376.044640392935 -0.232634461972 -376.061831454452 -0.017191061517 -376.062050354594 -0.000218900142 -376.062062286957 -0.000011932363 -376.062064588928 -0.000002301971 -376.062064935512 -0.000000346585 -376.062064948442 -0.000000012929 -376.062064948660 -0.000000000218 -376.062064948695 -0.000000000035 -376.062064948698 -0.000000000003 -376.062064949 14 3.658400667189e+02 -1.710499958424e+03 5.473560311702e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21756233. IVT= 58471 IEndB= 58471 NGot= 4160749568 MDV= 4139944637 LenX= 4139944637 LenY= 4139931427 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.28428396e+00 5.04690682e-04 8.42665758e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.017758487 -0.000014454 -0.025521622 -0.073719872 -0.000019738 -0.009935787 0.016446512 -0.000051861 0.005817816 -0.004791969 0.010245073 0.000139608 -0.004954453 -0.010314886 0.000136546 -0.007281286 0.000125738 0.022594855 0.003631642 0.019402062 0.000210066 0.003747500 -0.019352238 0.000230229 -0.016778305 -0.000026124 -0.002520573 0.062998954 0.000035971 0.008553113 0.004022292 0.004382738 0.000216706 0.004028734 -0.004353488 0.000213066 0.001868789 -0.004324400 0.000413153 0.001874992 0.004284542 0.000400378 -0.004419975 0.002845933 -0.000474063 -0.004432043 -0.002864869 -0.000473490 0.073719872 0.016397424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -376.071109127855 -376.071193327068 -0.000084199213 -376.071177445794 0.000015881274 -376.071196097018 -0.000018651224 -376.071197203202 -0.000001106184 -376.071197254952 -0.000000051750 -376.071197273397 -0.000000018445 -376.071197274712 -0.000000001315 -376.071197274768 -0.000000000056 -376.071197274772 -0.000000000005 -376.071197275 10 3.652234717767e+02 -1.694785684843e+03 5.398425976940e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21755187. IVT= 58471 IEndB= 58471 NGot= 4160749568 MDV= 4139944637 LenX= 4139944637 LenY= 4139931427 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= 6441 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 O O O O O O O O O O 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 -14.028563 -9.974184 -9.972095 -9.960544 -9.957567 -9.947216 -9.947195 -9.942901 -9.942882 -0.849963 -0.820860 -0.769393 -0.726062 -0.714615 -0.654140 -0.588464 -0.578511 -0.525051 -0.463026 -0.458151 -0.422075 -0.412146 -0.397171 -0.391224 -0.366910 -0.358009 -0.341227 -0.317345 -0.312246 -0.306208 -0.265025 -0.258156 -0.250767 -0.245364 -0.114059 -0.073240 -0.057310 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-0.04851 0.00565 -0.02041 0.01033 -0.07277 0.02316 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21591 0.76903 1.25014 1.36133 1.02971 0.47647 0.55609 0.28096 0.02647 0.03037 0.02123 1.16046 0.82961 0.95497 0.76818 1.06058 0.80948 0.82654 0.15768 0.21839 0.22730 1.17442 0.81405 0.76137 0.36354 0.88949 0.92221 0.76727 -0.18352 -0.23551 0.20802 1.17440 0.81405 0.75571 0.54811 0.92108 0.93399 0.75377 0.06373 0.13261 0.23096 1.17440 0.81405 0.75571 0.54810 0.92107 0.93399 0.75378 0.06370 0.13260 0.23098 1.17443 0.81411 0.72251 0.90755 0.86356 0.98258 0.75446 0.11537 0.34498 0.17480 1.17441 0.81402 0.75605 0.56370 0.92371 0.93082 0.74872 0.09497 0.12824 0.22528 1.17441 0.81402 0.75605 0.56368 0.92371 0.93081 0.74873 0.09507 0.12824 0.22526 1.17432 0.81409 0.75724 0.39453 0.86711 0.93837 0.81603 -0.09128 -0.27960 0.21059 1.17459 0.81367 0.78761 0.33094 0.95122 0.78575 0.79282 0.13505 0.26836 0.20967 0.51345 0.24105 0.51345 0.24105 0.50966 0.19993 0.50967 0.19992 0.51253 0.22620 0.51253 0.22618 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br N C C C C C C C C H H H H H H -0.017712 -0.013179 0.518648 -0.328408 -0.328386 -0.854354 -0.359910 -0.359975 0.398596 -0.249683 0.245490 0.245498 0.290410 0.290411 0.261267 0.261286 0.00000 1.12617913e+00 6.00476798e-04 9.12493152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8625 0.0015 2.3193 3.6842 -91.3610 -58.9022 -69.5347 -0.0030 4.9270 -0.0030 -18.0951 14.3638 3.7313 -0.0030 4.9270 -0.0030 -60.6307 0.0148 26.7955 -42.7728 0.0323 39.1900 -36.7641 0.0009 13.3054 0.0033 -3486.0313 -295.5611 -237.8354 -0.0802 141.0006 0.0134 -0.0130 111.5466 0.0069 -519.6215 -500.4263 -103.0347 -0.0071 52.1195 -0.0077 0 -376.0711973 9.06E-9 4.856E-4 -13.4532471,10.6791243,2.7741228,-0.0022603,3.6631313,-0.0022023 C01 [X(C8H6Br1N1)] 1.1261791 0.0006005 0.9124932 @ 0.000334578 0.000000038 -0.000649834 0.001997447 0.000033636 0.000289690 0.000104081 0.000003785 -0.000135785 0.000211924 0.000184745 -0.000041075 0.000216870 -0.000177459 -0.000040639 -0.000742594 -0.000004342 0.000951210 -0.000344324 -0.000261416 0.000004659 -0.000363515 0.000249757 0.000001896 0.000241654 0.000041974 0.000021987 -0.002083897 -0.000072032 -0.000333789 -0.000069596 -0.000078776 0.000029559 -0.000071985 0.000077479 0.000029429 0.000182183 0.000147050 -0.000063986 0.000183118 -0.000144729 -0.000062887 0.000101999 0.000020541 -0.000000138 0.000102055 -0.000020252 -0.000000297 189.9962999999999 AuxInfo=1/0/N:4,5,7,8,6,10,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16BrN1C3C3C3CC3C3C3C2HHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s9;s4;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000086996 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H6BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.9962999999999 0 1 AuxInfo=1/0/N:4,5,7,8,6,10,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16BrN1C3C3C3CC3C3C3C2HHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s9;s4;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16618.inp" -scrdir="/scratch/" chk=000086996-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 000086996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 14.0030740 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 3 2 0 0 0 0 0 0 0 0 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 (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| 0.002069 0.000484 0.006015 0.001836 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.899036e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 413.6484308218 113 259 113 34 34 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.9962999999999 AuxInfo=1/0/N:4,5,7,8,6,10,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16BrN1C3C3C3CC3C3C3C2HHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s9;s4;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 7.984751 0.000000 2.956297 5.479661 0.000000 3.746482 4.913129 1.420349 0.000000 3.746480 4.912608 1.420350 2.446823 0.000000 2.058324 6.977717 1.498187 2.534533 2.534556 0.000000 4.946333 3.570776 2.458287 1.406513 2.828556 3.829316 0.000000 4.946324 3.570056 2.458275 2.828540 1.406507 3.829321 2.461320 0.000000 5.455930 2.636722 2.842949 2.448877 2.448884 4.341053 1.423235 1.423238 0.000000 6.826452 1.197122 4.282543 3.765271 3.765291 5.780616 2.481192 2.481220 1.439601 0.000000 3.774248 5.733269 2.180270 1.096039 3.440395 2.742617 2.168892 3.924545 3.441299 4.647296 0.000000 3.774233 5.732481 2.180266 3.440390 1.096038 2.742645 3.924560 2.168898 3.441310 4.647329 4.346452 0.000000 2.549430 7.475660 2.180573 3.430836 2.708914 1.099270 4.607538 4.095197 4.877745 6.292259 3.758920 2.501165 0.000000 2.549432 7.475890 2.180568 2.708871 3.430852 1.099265 4.095166 4.607529 4.877723 6.292228 2.501107 3.758948 1.811570 0.000000 5.732133 3.545721 3.452048 2.177904 3.922799 4.710845 1.094273 3.450443 2.181342 2.701575 2.505755 5.018803 5.562554 4.802131 0.000000 5.732128 3.544424 3.452038 3.922783 2.177897 4.710859 3.450439 1.094273 2.181337 2.701607 5.018789 2.505765 4.802178 5.562556 4.350555 0.000000 C8H6BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.9962999999999 AuxInfo=1/0/N:4,5,7,8,6,10,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.1/rA:16BrN1C3C3C3CC3C3C3C2HHHHHH/rB:;;s3;s3;s1s3;s4;s5;s7s8;s2s9;s4;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 3.2347018 0.3414792 0.3347554 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= 2556 NPrTT= 12933 LenC2= 2473 LenP2D= 9096. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 9.02D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 111 112 112 112 112 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -375.962817966242 -375.966358565484 -0.003540599241 -376.020857101349 -0.054498535865 -375.855024067764 0.165833033585 -376.058477661793 -0.203453594029 -376.070833712493 -0.012356050700 -376.071177302797 -0.000343590304 -376.071186414581 -0.000009111784 -376.071188658055 -0.000002243474 -376.071188963821 -0.000000305766 -376.071188984743 -0.000000020923 -376.071188985080 -0.000000000337 -376.071188985183 -0.000000000103 -376.071188985186 -0.000000000003 -376.071188985 14 3.652234707898e+02 -1.694785654517e+03 5.398425639198e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21755145. IVT= 58429 IEndB= 58429 NGot= 402653184 MDV= 381848295 LenX= 381848295 LenY= 381835085 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652907 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21746008. 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.27D-15 1.96D-09 XBig12= 4.79D+02 1.55D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.27D-15 1.96D-09 XBig12= 2.11D+02 4.92D+00. 48 vectors produced by pass 2 Test12= 5.27D-15 1.96D-09 XBig12= 1.61D+00 2.53D-01. 48 vectors produced by pass 3 Test12= 5.27D-15 1.96D-09 XBig12= 1.14D-03 5.24D-03. 38 vectors produced by pass 4 Test12= 5.27D-15 1.96D-09 XBig12= 3.40D-07 1.11D-04. 7 vectors produced by pass 5 Test12= 5.27D-15 1.96D-09 XBig12= 5.19D-11 1.50D-06. 1 vectors produced by pass 6 Test12= 5.27D-15 1.96D-09 XBig12= 9.52D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 238 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.690 0.011 85.320 7.018 -0.002 63.182 352.267 0.051 171.770 25.363 -0.002 109.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT374.300S 2017-06-16T17:29:16.000+02:00 -14.02857 -9.97419 -9.97210 -9.96054 -9.95757 -9.94721 -9.94719 -9.94290 -9.94288 -0.84997 -0.82086 -0.76940 -0.72607 -0.71461 -0.65414 -0.58846 -0.57851 -0.52505 -0.46303 -0.45815 -0.42207 -0.41214 -0.39717 -0.39123 -0.36691 -0.35801 -0.34123 -0.31734 -0.31225 -0.30621 -0.26502 -0.25816 -0.25078 -0.24536 -0.11406 -0.07324 -0.05731 -0.02578 0.01108 0.03441 0.04192 0.04479 0.07052 0.08877 0.09304 0.10397 0.12827 0.13143 0.13209 0.15509 0.16344 0.17762 0.20742 0.22997 0.24230 0.25628 0.26132 0.26688 0.29907 0.30675 0.31027 0.31654 0.33115 0.34123 0.34451 0.36480 0.36878 0.37849 0.38568 0.39107 0.40489 0.42011 0.42194 0.44683 0.44836 0.46337 0.47906 0.49660 0.49931 0.50579 0.58768 0.60265 0.60967 0.63501 0.64529 0.68614 0.72801 0.74304 0.83479 0.88729 0.90058 0.94248 0.96147 0.97868 1.01446 1.05630 1.08361 1.11902 1.13533 1.21387 1.30609 1.32780 1.42459 6.03616 22.24966 22.46911 22.53267 22.54010 22.60306 22.63662 22.67382 22.74178 31.46995 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br N C C C C C C C C H H H H H H -0.017774 -0.013152 0.518411 -0.328302 -0.328280 -0.854224 -0.359950 -0.360016 0.398709 -0.249757 0.245473 0.245481 0.290400 0.290401 0.261281 0.261301 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br N C C C C C C C C -0.017774 -0.013152 0.518411 -0.082829 -0.082799 -0.273424 -0.098669 -0.098716 0.398709 -0.249757 0.00000 9.91597504e-01 6.49086995e-04 1.05701362e+00 1.81690423e+02 1.09269342e-02 8.53198102e+01 7.01824036e+00 -2.17760778e-03 6.31817853e+01 -6.5296 -4.5015 0.0003 0.0005 0.0005 17.9211 46.9144 54.8895 128.5714 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 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 46.7024 54.8689 128.5703 150.7132 252.5787 323.5329 399.8203 401.2342 442.3713 541.4455 545.5622 590.9726 641.6338 691.5975 749.3964 819.5352 851.4692 862.0918 878.3781 976.1451 984.6904 1012.3840 1090.0607 1136.8965 1189.1479 1205.8158 1214.8964 1233.1838 1312.4963 1370.7617 1413.8602 1460.9583 1498.5592 1566.6654 1618.0125 2172.9077 3066.7718 3137.1946 3138.9951 3150.7800 3165.8015 3169.5757 4.5551 12.1169 10.6435 6.3796 7.9230 2.4024 2.8146 6.3515 7.5628 6.0461 7.5694 2.9103 6.9409 5.2035 3.7321 5.1778 1.2512 1.6921 1.4604 1.3809 1.3878 2.9717 1.2281 1.1776 1.5391 2.0336 1.1605 3.0238 1.3060 4.9418 3.2314 1.1264 2.5699 6.7806 6.2117 12.6296 1.0574 1.0897 1.0896 1.1109 1.0962 1.0976 0.0059 0.0215 0.1037 0.0854 0.2978 0.1482 0.2651 0.6025 0.8720 1.0443 1.3274 0.5988 1.6836 1.4664 1.2349 2.0489 0.5345 0.7409 0.6639 0.7752 0.7928 1.7945 0.8598 0.8968 1.2823 1.7421 1.0092 2.7093 1.3256 5.4710 3.8058 1.4166 3.4003 9.8055 9.5812 35.1336 5.8595 6.3186 6.3253 6.4978 6.4731 6.4970 1.6875 1.9461 4.0324 2.1798 2.0977 1.1067 0.0123 0.1044 21.4337 12.1897 0.2650 65.6066 0.0717 8.3232 2.2969 10.2248 0.0898 61.6647 1.9196 0.9312 0.0307 3.2443 7.7766 2.6108 1.1066 3.9162 35.2768 23.6196 0.3946 0.2914 12.3787 6.8642 4.7272 0.1887 0.3932 28.5879 14.1433 3.7804 7.4872 2.7489 9.0823 0.2061 35 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.09 0.00 0.00 0.12 0.00 0.00 -0.15 0.00 0.10 -0.11 -0.16 -0.10 -0.11 0.16 0.00 -0.21 0.00 0.11 -0.05 -0.17 -0.11 -0.05 0.17 0.00 -0.02 0.00 0.00 0.05 0.00 0.18 -0.14 -0.29 -0.18 -0.14 0.29 0.00 -0.29 -0.14 0.00 -0.29 0.14 0.19 -0.03 -0.30 -0.19 -0.03 0.30 0.18 0.00 0.10 -0.26 0.00 0.44 -0.06 0.00 -0.26 -0.07 0.00 -0.26 -0.07 0.00 -0.26 -0.10 0.00 -0.12 -0.10 0.00 -0.16 -0.10 0.00 -0.16 -0.12 0.00 -0.07 -0.19 0.00 0.18 -0.06 0.00 -0.29 -0.06 0.00 -0.29 -0.18 0.00 -0.07 -0.18 0.00 -0.07 -0.11 0.00 -0.11 -0.11 0.00 -0.11 0.19 0.00 -0.05 -0.03 0.00 -0.39 -0.08 0.00 -0.05 -0.14 -0.01 0.09 -0.14 0.01 0.09 -0.04 0.00 -0.16 -0.19 0.00 0.26 -0.19 0.00 0.26 -0.20 0.00 0.26 -0.14 0.00 0.01 -0.14 0.00 0.05 -0.14 0.00 0.05 -0.03 0.00 -0.16 -0.03 0.00 -0.16 -0.20 0.00 0.32 -0.20 0.00 0.32 0.00 0.00 0.00 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