Gaussian 09 GINC-KIMIK2071 CBGUSER 000298185 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 390.0263255999998 0 1 AuxInfo=1/0/N:22,20,21,19,16,15,17,18,14,13,12,11,1,8,9,5,4,6,7,3,2,10/E:(2,3)(5,6)(7,8)(9,10)(14,15)(16,17)(18,19)(20,21)/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/rA:24BrFFFFFFFFNC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;s10;s10;s2s11;s3s11;s4s12;s5s12;s6s14;s7s13;s1s17s18;s8s16;s9s15;s20s21;s10;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19430.inp" -scrdir="/scratch/" chk=000298185.chk nprocshared=4 mem=3GB #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 000298185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 19 19 19 19 19 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 13 14 15 16 17 18 20 21 22 19 13 14 15 16 17 18 20 21 11 12 23 13 14 15 16 18 17 21 20 19 19 22 22 24 1.8821 1.3327 1.3314 1.3302 1.3313 1.3261 1.3261 1.3281 1.328 1.4039 1.4161 1.0213 1.4204 1.4171 1.4145 1.4164 1.3992 1.4014 1.4034 1.4017 1.4015 1.4025 1.397 1.3962 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 10 10 13 10 10 15 2 2 11 3 3 11 4 4 12 5 5 12 6 6 14 7 7 13 1 1 17 8 8 16 9 9 15 20 20 21 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 23 23 13 14 14 15 16 16 11 18 18 11 17 17 12 21 21 12 20 20 14 19 19 13 19 19 17 18 18 16 22 22 15 22 22 21 24 24 124.1485 118.4656 117.3858 120.0501 123.862 116.0426 122.9682 120.19 116.7797 119.6605 118.5694 121.7697 120.1382 118.2533 121.6018 119.9803 119.0147 121.0031 119.7187 119.1647 121.1166 118.5419 119.6854 121.7659 118.65 119.7454 121.6027 121.4429 121.3705 117.1865 119.1748 118.9478 121.8754 119.1242 118.9018 121.9672 117.2301 121.3758 121.3941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 23 23 11 11 23 23 10 10 14 14 10 10 13 13 10 10 16 16 10 10 15 15 2 2 11 11 3 3 11 11 4 4 12 12 5 5 12 12 6 6 14 14 7 7 13 13 8 8 16 16 9 9 15 15 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 21 21 21 21 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 13 14 13 14 15 16 15 16 2 18 2 18 3 17 3 17 4 21 4 21 5 20 5 20 7 19 7 19 6 19 6 19 9 22 9 22 8 22 8 22 1 18 1 18 1 17 1 17 21 24 21 24 20 24 20 24 151.9122 -30.6357 -27.9333 149.5189 -43.7809 139.1808 136.0661 -40.9722 -1.6896 178.5246 -179.3349 0.8793 -0.4885 -179.5299 177.057 -1.9845 0.5331 -178.9589 177.6656 -1.8264 -2.1463 177.8987 -179.3631 0.6819 0.2493 -179.2509 -179.9627 0.5372 1.7258 -177.3259 -179.2153 1.733 1.2721 -177.7707 -179.231 1.7262 0.178 -179.3171 -179.8668 0.6381 0.5691 -179.2901 179.6103 -0.249 -0.2187 179.6407 179.2761 -0.8645 179.7018 -0.2718 -0.802 179.2244 -179.412 0.5616 -0.3672 179.6064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 9180 NPrTT= 48969 LenC2= 7814 LenP2D= 25666. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 1.58D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.01520 0.01673 0.01803 0.01821 0.01909 0.01932 0.01966 0.01977 0.02032 0.02041 0.02058 0.02066 0.02071 0.02080 0.02089 0.02110 0.02131 0.02138 0.02209 0.06766 0.15824 0.15996 0.18611 0.21282 0.23146 0.23254 0.24196 0.24604 0.24969 0.24981 0.24988 0.24990 0.24994 0.24997 0.24998 0.24999 0.25026 0.25137 0.25298 0.25573 0.34117 0.34478 0.38512 0.40494 0.40725 0.41287 0.41468 0.43076 0.43727 0.44044 0.44210 0.44592 0.45079 0.45389 0.45513 0.46091 0.47902 0.50978 0.57832 0.58762 0.59313 0.59671 0.59978 0.60218 0.60449 RFO step: Lambda=-5.66050534D-08. 1 2 0.00063613 0.00000028 0.00000016 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 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 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 3.63350 2.64584 2.63538 2.63774 2.64718 2.62515 2.62501 2.63446 2.63437 2.65024 2.65328 1.93345 2.67951 2.67756 2.68034 2.68239 2.65097 2.65738 2.65814 2.65198 2.66613 2.66817 2.65436 2.65260 2.06300 2.22758 2.02809 2.02752 2.07800 2.17316 2.03011 2.16966 2.07407 2.03741 2.05630 2.09183 2.13505 2.08650 2.07524 2.12103 2.08554 2.08684 2.11043 2.05653 2.10330 2.12334 2.06812 2.09524 2.11953 2.07550 2.09980 2.10778 2.11619 2.11538 2.05159 2.07774 2.08913 2.11624 2.07081 2.08505 2.12702 2.05063 2.11656 2.11597 2.65288 -0.55760 -0.48935 2.58336 -0.55865 2.65409 2.58358 -0.48687 -0.02966 3.10748 -3.10794 0.02920 -0.01901 -3.12918 3.05542 -0.05475 -0.01552 -3.12721 3.05629 -0.05541 -0.03108 3.10552 -3.10688 0.02972 -0.00921 -3.13604 3.13692 0.01009 0.04744 -3.06815 -3.12537 0.04222 0.04686 -3.06796 -3.12465 0.04372 -0.00892 -3.13734 3.13780 0.00938 0.01701 -3.11627 3.13220 -0.00107 -0.00119 3.13209 3.12544 -0.02447 3.13184 -0.00269 -0.02301 3.12564 -3.11779 0.01674 -0.00319 3.13135 0.00002 -0.00008 0.00001 0.00002 -0.00003 0.00001 0.00005 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00006 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00010 -0.00011 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00012 0.00011 -0.00002 -0.00006 0.00002 -0.00003 -0.00003 0.00006 0.00000 0.00002 0.00003 -0.00004 -0.00006 -0.00003 -0.00004 0.00002 -0.00011 0.00010 0.00001 0.00003 -0.00012 0.00010 -0.00009 0.00001 0.00008 0.00010 -0.00002 -0.00008 0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00005 0.00000 -0.00005 0.00005 0.00003 -0.00009 0.00000 0.00003 -0.00003 -0.00007 -0.00005 0.00012 0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00005 0.00009 -0.00005 -0.00004 -0.00055 -0.00046 -0.00022 -0.00014 0.00026 0.00018 -0.00007 -0.00014 -0.00005 -0.00005 -0.00012 -0.00012 0.00019 0.00001 0.00028 0.00009 0.00033 0.00002 0.00040 0.00010 -0.00001 -0.00006 -0.00008 -0.00012 0.00006 0.00007 0.00006 0.00007 -0.00017 -0.00021 0.00001 -0.00003 -0.00027 -0.00034 0.00004 -0.00004 -0.00001 0.00003 0.00004 0.00008 -0.00010 -0.00006 -0.00006 -0.00003 0.00005 0.00002 0.00004 0.00001 0.00003 0.00005 -0.00001 0.00001 -0.00008 -0.00010 -0.00001 -0.00003 0.00005 -0.00010 0.00003 0.00005 -0.00003 0.00002 0.00008 0.00006 0.00004 -0.00004 -0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00006 -0.00005 -0.00003 0.00001 0.00005 -0.00009 -0.00002 0.00004 -0.00001 -0.00005 0.00002 0.00004 0.00006 -0.00011 0.00004 0.00002 -0.00002 0.00000 0.00004 0.00003 -0.00007 -0.00011 0.00009 0.00001 -0.00004 0.00003 0.00001 0.00004 -0.00001 -0.00002 0.00005 0.00000 -0.00005 -0.00006 0.00004 0.00003 -0.00004 0.00000 0.00004 0.00001 -0.00005 0.00004 0.00004 -0.00006 0.00002 -0.00005 0.00000 0.00005 -0.00058 -0.00063 0.00028 0.00024 0.00057 0.00044 -0.00029 -0.00043 -0.00002 -0.00005 0.00002 -0.00001 -0.00027 0.00016 -0.00031 0.00012 -0.00028 -0.00010 -0.00015 0.00003 0.00005 0.00017 -0.00007 0.00005 0.00000 -0.00014 0.00004 -0.00011 0.00026 0.00032 -0.00017 -0.00011 0.00024 0.00008 0.00006 -0.00010 0.00002 0.00007 -0.00011 -0.00005 0.00004 0.00005 -0.00002 -0.00001 -0.00003 -0.00003 0.00012 0.00012 0.00003 0.00011 -0.00002 0.00005 -0.00007 -0.00014 0.00009 0.00002 0.00015 -0.00021 -0.00001 0.00004 -0.00007 0.00002 0.00009 0.00004 0.00003 0.00007 0.00007 -0.00002 -0.00007 0.00004 -0.00005 -0.00003 0.00011 -0.00005 -0.00001 0.00003 0.00001 -0.00016 -0.00005 0.00000 0.00001 -0.00016 0.00011 0.00005 0.00009 -0.00023 0.00014 -0.00007 -0.00001 0.00009 0.00015 0.00001 -0.00015 -0.00009 0.00010 -0.00001 -0.00001 0.00004 -0.00002 0.00009 -0.00001 -0.00007 0.00010 0.00003 -0.00014 -0.00007 0.00007 0.00000 -0.00012 -0.00005 0.00017 0.00004 -0.00005 0.00001 0.00006 -0.00003 -0.00003 0.00004 -0.00005 0.00001 -0.00113 -0.00109 0.00005 0.00010 0.00083 0.00062 -0.00036 -0.00057 -0.00007 -0.00010 -0.00010 -0.00013 -0.00008 0.00017 -0.00003 0.00021 0.00004 -0.00008 0.00025 0.00013 0.00004 0.00012 -0.00015 -0.00007 0.00006 -0.00007 0.00010 -0.00004 0.00008 0.00011 -0.00017 -0.00014 -0.00002 -0.00026 0.00010 -0.00014 0.00001 0.00011 -0.00007 0.00003 -0.00005 -0.00001 -0.00008 -0.00004 0.00003 -0.00002 0.00016 0.00012 0.00007 0.00016 -0.00003 0.00006 -0.00016 -0.00025 0.00008 -0.00001 3.63365 2.64563 2.63537 2.63778 2.64711 2.62517 2.62510 2.63450 2.63440 2.65032 2.65335 1.93343 2.67943 2.67760 2.68029 2.68236 2.65108 2.65733 2.65812 2.65201 2.66614 2.66802 2.65431 2.65261 2.06302 2.22742 2.02820 2.02757 2.07809 2.17293 2.03026 2.16959 2.07406 2.03749 2.05645 2.09183 2.13490 2.08640 2.07534 2.12102 2.08552 2.08688 2.11041 2.05662 2.10329 2.12327 2.06823 2.09528 2.11939 2.07544 2.09987 2.10778 2.11607 2.11533 2.05175 2.07777 2.08908 2.11625 2.07088 2.08502 2.12699 2.05067 2.11651 2.11598 2.65174 -0.55868 -0.48930 2.58346 -0.55782 2.65471 2.58322 -0.48744 -0.02972 3.10738 -3.10803 0.02907 -0.01908 -3.12901 3.05539 -0.05454 -0.01547 -3.12729 3.05654 -0.05528 -0.03104 3.10564 -3.10703 0.02965 -0.00915 -3.13612 3.13702 0.01005 0.04753 -3.06804 -3.12554 0.04208 0.04683 -3.06822 -3.12456 0.04358 -0.00891 -3.13724 3.13773 0.00940 0.01696 -3.11628 3.13212 -0.00111 -0.00116 3.13207 3.12560 -0.02434 3.13191 -0.00254 -0.02303 3.12571 -3.11795 0.01650 -0.00311 3.13134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000016 0.002186 0.000636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.909379e-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 1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 13 14 15 16 17 18 20 21 22 19 13 14 15 16 17 18 20 21 11 12 23 13 14 15 16 18 17 21 20 19 19 22 22 24 1.9228 1.4001 1.3946 1.3958 1.4008 1.3892 1.3891 1.3941 1.394 1.4024 1.4041 1.0231 1.4179 1.4169 1.4184 1.4195 1.4028 1.4062 1.4066 1.4034 1.4109 1.4119 1.4046 1.4037 1.0917 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 11 11 12 10 10 13 10 10 15 2 2 11 3 3 11 4 4 12 5 5 12 6 6 14 7 7 13 1 1 17 8 8 16 9 9 15 20 20 21 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 23 23 13 14 14 15 16 16 11 18 18 11 17 17 12 21 21 12 20 20 14 19 19 13 19 19 17 18 18 16 22 22 15 22 22 21 24 24 127.6311 116.2008 116.1681 119.0608 124.513 116.317 124.3122 118.8354 116.7349 117.8173 119.8528 122.3295 119.5474 118.9025 121.5261 119.4924 119.5671 120.9186 117.8306 120.5103 121.6585 118.4946 120.0487 121.4399 118.9176 120.3099 120.767 121.2485 121.2025 117.5472 119.0455 119.6983 121.2519 118.6488 119.4644 121.8693 117.4925 121.2701 121.2361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 23 23 11 11 23 23 10 10 14 14 10 10 13 13 10 10 16 16 10 10 15 15 2 2 11 11 3 3 11 11 4 4 12 12 5 5 12 12 6 6 14 14 7 7 13 13 8 8 16 16 9 9 15 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 21 21 21 21 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 13 14 13 14 15 16 15 16 2 18 2 18 3 17 3 17 4 21 4 21 5 20 5 20 7 19 7 19 6 19 6 19 9 22 9 22 8 22 8 22 1 18 1 18 1 17 1 17 21 24 21 24 20 24 20 151.9986 -31.9479 -28.0377 148.0159 -32.0082 152.0683 148.0281 -27.8954 -1.6992 178.0456 -178.0718 1.673 -1.089 -179.2886 175.0627 -3.1369 -0.8891 -179.1762 175.1126 -3.1745 -1.7807 177.933 -178.0111 1.7027 -0.5277 -179.6821 179.7325 0.5781 2.7184 -175.7919 -179.0707 2.419 2.6846 -175.7812 -179.0295 2.5047 -0.5111 -179.7564 179.7827 0.5374 0.9746 -178.5489 179.462 -0.0615 -0.0682 179.4555 179.0745 -1.4018 179.4413 -0.1544 -1.3181 179.0861 -178.6365 0.9594 -0.1829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 390.0263255999998 AuxInfo=1/0/N:22,20,21,19,16,15,17,18,14,13,12,11,1,8,9,5,4,6,7,3,2,10/E:(2,3)(5,6)(7,8)(9,10)(14,15)(16,17)(18,19)(20,21)/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/rA:24BrFFFFFFFFNC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;s10;s10;s2s11;s3s11;s4s12;s5s12;s6s14;s7s13;s1s17s18;s8s16;s9s15;s20s21;s10;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.216462 0.000000 5.212702 4.755876 0.000000 6.350210 4.476919 3.055755 0.000000 8.608709 5.165205 4.315215 4.748606 0.000000 3.073663 5.434839 2.665520 4.668708 6.797081 0.000000 3.074175 2.672368 5.436427 5.734452 7.352316 4.715516 0.000000 10.478969 7.457180 5.503779 5.436115 2.697844 8.167404 9.585491 0.000000 8.711616 7.010707 4.551277 2.695003 5.435411 6.478837 8.416338 4.691838 0.000000 6.167294 2.783781 2.867878 2.850101 2.789721 4.833997 4.790475 4.809585 4.842280 0.000000 4.764134 2.380621 2.382291 2.930892 4.021129 3.652476 3.656219 5.997984 5.324131 1.403930 0.000000 7.089513 4.115050 2.831055 2.377152 2.376610 5.253542 6.049948 3.655401 3.653430 1.416111 2.491668 0.000000 4.187895 1.332712 3.637200 3.858081 5.073465 4.102459 2.344281 7.245019 6.456549 2.446608 1.420442 3.727814 0.000000 4.191090 3.634887 1.331388 3.053510 4.654404 2.344865 4.106444 6.293425 5.204333 2.489224 1.417091 3.052178 2.406923 0.000000 7.169751 4.804618 2.957877 1.330195 3.635367 5.190290 6.443684 4.106904 2.355201 2.487252 3.100268 1.414543 4.287255 3.316986 0.000000 8.289431 5.143568 3.682791 3.636303 1.331283 6.284006 7.234275 2.354446 4.104459 2.455414 3.675299 1.416449 4.892108 4.166204 2.410968 0.000000 2.873706 4.108856 2.345869 3.996936 6.010441 1.326072 3.611746 7.664331 6.195841 3.764769 2.460389 4.431977 2.776650 1.401437 4.542938 5.566870 0.000000 2.873594 2.348913 4.110563 4.649919 6.332942 3.611422 1.326127 8.457004 7.284393 3.736645 2.463383 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5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S 1.21497 0.80067 0.96640 1.30950 1.37163 0.18402 0.43766 0.51262 0.01280 0.02150 0.01975 1.13093 0.86134 1.02576 0.90882 1.42589 1.18759 1.33020 0.47668 0.35135 0.44047 1.13093 0.86132 1.02603 0.91099 1.24942 1.35148 1.34255 0.37707 0.43795 0.44885 1.13093 0.86133 1.02613 0.90931 1.24601 1.38107 1.31714 0.37653 0.45294 0.43243 1.13092 0.86134 1.02596 0.90694 1.42882 1.19658 1.31913 0.47736 0.35695 0.43176 1.13093 0.86132 1.02759 0.90835 1.43102 1.18405 1.32779 0.47616 0.34369 0.43824 1.13093 0.86132 1.02742 0.90838 1.23821 1.35062 1.35424 0.37027 0.43661 0.45323 1.13093 0.86134 1.02631 0.90670 1.22956 1.38392 1.33148 0.37290 0.46098 0.44173 1.13093 0.86134 1.02643 0.90682 1.42944 1.19338 1.32197 0.48320 0.35375 0.43620 1.15896 0.83133 0.80309 0.75427 0.92916 0.98583 1.23679 0.10084 0.18903 0.50933 1.17425 0.81415 0.75349 0.32151 0.84373 0.89931 0.87378 -0.02411 0.05602 0.07942 1.17425 0.81415 0.75188 0.33064 0.84389 0.88994 0.88182 -0.00891 0.05814 0.06823 1.17423 0.81401 0.76627 0.27782 0.95343 0.76549 0.85980 0.14142 0.08683 0.15614 1.17424 0.81400 0.76908 0.25956 0.80754 0.89788 0.87220 0.04002 0.09673 0.15034 1.17426 0.81397 0.77095 0.26740 0.80504 0.92110 0.84559 0.05570 0.12076 0.13959 1.17425 0.81399 0.76849 0.28146 0.95933 0.77083 0.84399 0.15653 0.09743 0.14868 1.17427 0.81399 0.77176 0.24389 0.95251 0.76339 0.85307 -0.21556 0.07293 0.12573 1.17427 0.81401 0.77244 0.23570 0.80901 0.88792 0.87310 -0.08898 -0.04009 0.11259 1.17426 0.81413 0.72149 0.76388 0.82619 0.89625 0.89959 0.02143 0.31751 0.33943 1.17431 0.81403 0.77615 0.25639 0.79663 0.91473 0.84962 0.00458 -0.00115 0.11665 1.17431 0.81402 0.77542 0.26247 0.95808 0.75937 0.84267 -0.05950 0.06761 0.11287 1.17424 0.81418 0.74340 0.55947 0.93355 0.88699 0.85048 0.17080 0.16133 0.20623 0.48444 0.17110 0.50091 0.20654 -1.3150 -1.1299 0.1895 1.7441 -129.6272 -132.7708 -134.0115 -1.0250 -4.9534 -0.8050 2.5093 -0.6343 -1.8750 -1.0250 -4.9534 -0.8050 -159.8344 -45.5931 12.2738 -52.5313 37.3873 10.8368 -44.2737 -13.6966 2.7855 22.5095 -7623.9516 -1426.2887 -701.6263 -153.4692 -79.4739 -126.1883 11.5676 71.0872 12.0542 -1575.9133 -1480.2432 -384.3774 -12.4601 17.8241 -47.2028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.0263255999998 AuxInfo=1/0/N:22,20,21,19,16,15,17,18,14,13,12,11,1,8,9,5,4,6,7,3,2,10/E:(2,3)(5,6)(7,8)(9,10)(14,15)(16,17)(18,19)(20,21)/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/rA:24BrFFFFFFFFNC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;s10;s10;s2s11;s3s11;s4s12;s5s12;s6s14;s7s13;s1s17s18;s8s16;s9s15;s20s21;s10;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.336286 0.000000 5.319219 4.838707 0.000000 6.332810 4.669564 2.806474 0.000000 8.762748 4.837233 4.676063 4.842881 0.000000 3.135213 5.571366 2.743604 4.489801 7.156289 0.000000 3.140840 2.771497 5.578625 5.901268 7.270084 4.853054 0.000000 10.793658 7.282010 5.913736 5.582593 2.791443 8.649541 9.662241 0.000000 8.885087 7.165528 4.506952 2.764356 5.575769 6.543002 8.656988 4.835259 0.000000 6.206971 2.752797 2.899908 2.897608 2.750896 4.897549 4.833732 4.840490 4.904306 0.000000 4.806171 2.413243 2.429271 2.922014 4.060862 3.713922 3.721885 6.123518 5.402260 1.402448 0.000000 7.191399 4.064625 2.928128 2.430944 2.415325 5.392899 6.118557 3.724532 3.716896 1.404057 2.518496 0.000000 4.229876 1.400119 3.691939 3.944071 4.966490 4.171347 2.404598 7.267054 6.587556 2.430895 1.417934 3.728244 0.000000 4.237529 3.684734 1.394581 2.897339 4.876540 2.402328 4.186481 6.599778 5.252135 2.495248 1.416902 3.126580 2.408224 0.000000 7.272548 4.876137 2.903331 1.395834 3.691638 5.238409 6.591874 4.189131 2.408783 2.495668 3.124469 1.418373 4.347270 3.320603 0.000000 8.461207 4.968849 3.953617 3.699007 1.400827 6.579336 7.259672 2.410943 4.175043 2.430774 3.727324 1.419458 4.860101 4.350732 2.416213 0.000000 2.915822 4.182682 2.412051 3.853602 6.226723 1.389171 3.694704 7.999619 6.272026 3.771756 2.463485 4.509847 2.782581 1.406223 4.570799 5.755167 0.000000 2.916075 2.425625 4.190234 4.711861 6.292261 3.692882 1.389097 8.558608 7.443352 3.732481 2.471030 4.951988 1.402832 2.797826 5.376387 6.150495 2.413844 0.000000 1.922764 3.722484 3.715043 4.689603 6.862513 2.425514 2.429572 8.908267 7.320083 4.284348 2.883464 5.294894 2.447032 2.457170 5.489801 6.554996 1.410857 1.411937 0.000000 9.568446 6.291966 4.716640 4.189079 2.434722 7.427498 8.547481 1.394097 3.680379 3.728706 4.946521 2.464819 6.146214 5.374786 2.795268 1.403365 6.768553 7.399350 7.693579 0.000000 8.534583 6.224994 3.862382 2.421696 4.182002 6.261319 7.993024 3.682153 1.394049 3.768284 4.507287 2.457771 5.751634 4.573246 1.406625 2.781200 5.789283 6.771742 6.807602 2.400773 0.000000 9.623290 6.859381 4.696868 3.718547 3.725734 7.305485 8.897169 2.420079 2.416357 4.279568 5.289518 2.877128 6.549150 5.489583 2.456407 2.446985 6.804597 7.693352 7.826640 1.404626 1.403696 0.000000 6.685238 2.438556 3.827043 3.825392 2.433201 5.701208 4.890195 4.897997 5.706348 1.023138 2.068995 2.070082 2.614737 3.329211 3.330008 2.611898 4.497078 3.994842 4.792287 3.991373 4.492341 4.786580 0.000000 10.601231 7.936797 5.608146 4.599178 4.613254 8.174885 9.965804 2.676442 2.670332 5.371177 6.364385 3.968782 7.630247 6.492178 3.447600 3.440241 7.773419 8.755233 8.840000 2.180984 2.179786 1.091695 5.858935 0.000000 0.4781854 0.1038411 0.0931675 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= 217 217 217 217 217 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 9180 NPrTT= 48969 LenC2= 7779 LenP2D= 25439. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 1.66D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 217 217 217 217 217 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1323.78384237423 -1323.80991755058 -0.026075176352 -1323.88522629037 -0.075308739791 -1323.88772480167 -0.002498511294 -1323.89873080325 -0.011006001586 -1323.89969020483 -0.000959401577 -1323.89973725703 -0.000047052203 -1323.89974095791 -0.000003700876 -1323.89974151864 -0.000000560727 -1323.89974155926 -0.000000040623 -1323.89974156787 -0.000000008612 -1323.89974156857 -0.000000000695 -1323.89974156860 -0.000000000036 -1323.89974156858 0.000000000025 -1323.89974157 14 1.310830486755e+03 -6.786372914688e+03 2.318188933366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172673. IVT= 173173 IEndB= 173173 NGot= 402653184 MDV= 79251987 LenX= 79251987 LenY= 79200921 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.17365229e-01 -4.44537722e-01 7.45746344e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 9 9 9 9 9 9 9 9 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 0.016123428 0.006869200 -0.001460290 -0.009385560 -0.046602745 0.026174112 -0.040791356 0.025171478 -0.023757205 0.041909019 0.019120170 0.028309083 0.006389360 -0.046413729 -0.028499203 0.004915550 0.046944564 -0.027622344 0.041455385 -0.027762361 0.023131020 -0.042743230 -0.022662979 -0.029338255 -0.002515805 0.047217658 0.030654356 -0.003832405 0.006194262 -0.000578130 0.005960551 -0.003566743 0.001938585 -0.001825760 -0.003820936 -0.000682780 -0.000588382 0.042318123 -0.025074077 0.030487052 -0.026032261 0.022595861 -0.032385257 -0.018282318 -0.025124399 -0.000279762 0.038499550 0.026338068 -0.003654977 -0.035720703 0.021756840 -0.031194386 0.020698281 -0.018205461 -0.011484372 -0.004735216 0.001257435 0.030708715 0.018883779 0.023616546 0.000444256 -0.035614412 -0.024521604 -0.000330775 -0.000011740 -0.000295635 0.001549459 -0.000070203 -0.000657222 0.001069252 -0.000620718 0.000044702 0.047217658 0.023767970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1323.92802129108 -1323.92804686643 -0.000025575348 -1323.92804610480 0.000000761623 -1323.92804713743 -0.000001032628 -1323.92804715087 -0.000000013437 -1323.92804715863 -0.000000007763 -1323.92804715950 -0.000000000865 -1323.92804715953 -0.000000000034 -1323.92804715954 -0.000000000011 -1323.92804716 9 1.309430776960e+03 -6.729207157175e+03 2.290482214095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172673. IVT= 173173 IEndB= 173173 NGot= 402653184 MDV= 79251987 LenX= 79251987 LenY= 79200921 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.328688 -24.325225 -24.323914 -24.322042 -24.320785 -24.320297 -24.315417 -24.313768 -14.091667 -10.048439 -10.047226 -10.043798 -10.043615 -10.040987 -10.039937 -10.038689 -10.038389 -10.023435 -10.021502 -10.011486 -9.963580 -1.163534 -1.161798 -1.158280 -1.155843 -1.151020 -1.148467 -1.144322 -1.142118 -0.937248 -0.861927 -0.842984 -0.798922 -0.753754 -0.739172 -0.732964 -0.714324 -0.647735 -0.630487 -0.613774 -0.606812 -0.565884 -0.561430 -0.539494 -0.533460 -0.525849 -0.519413 -0.504719 -0.501911 -0.496424 -0.493027 -0.473882 -0.467865 -0.462101 -0.456597 -0.443392 -0.439889 -0.435946 -0.428525 -0.421495 -0.416040 -0.410479 -0.403601 -0.387177 -0.383068 -0.374000 -0.372521 -0.370038 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17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S 1.21696 0.79556 0.93430 1.32534 1.37436 0.17480 0.44920 0.52091 0.01176 0.02176 0.01862 1.13100 0.86129 1.02859 0.91866 1.41348 1.14703 1.35176 0.47988 0.36284 0.46897 1.13100 0.86127 1.02903 0.92021 1.24406 1.32887 1.34024 0.39839 0.44036 0.46201 1.13099 0.86128 1.02850 0.92027 1.21915 1.35862 1.33623 0.38867 0.45508 0.46066 1.13100 0.86130 1.02816 0.91847 1.42217 1.14812 1.34279 0.48452 0.36562 0.46513 1.13101 0.86127 1.03070 0.91762 1.42396 1.14550 1.34210 0.47818 0.35498 0.46188 1.13101 0.86127 1.03056 0.91778 1.23868 1.31636 1.35665 0.39463 0.43306 0.46890 1.13100 0.86129 1.02924 0.91723 1.20722 1.35130 1.35443 0.38785 0.45655 0.47207 1.13100 0.86129 1.02939 0.91708 1.42848 1.15008 1.33427 0.48866 0.36341 0.46251 1.15896 0.83132 0.80574 0.75296 0.93278 0.99505 1.22536 0.09245 0.19791 0.49544 1.17424 0.81415 0.75551 0.30937 0.84362 0.90480 0.87045 -0.03177 0.01181 0.10378 1.17426 0.81416 0.75684 0.30722 0.84746 0.89732 0.87004 -0.03618 0.01428 0.10387 1.17433 0.81399 0.76380 0.33533 0.93926 0.73313 0.86784 0.12304 0.07223 0.17384 1.17434 0.81400 0.76715 0.30703 0.80373 0.87037 0.86323 0.03109 0.08179 0.15547 1.17434 0.81400 0.76707 0.31429 0.78579 0.89131 0.85904 0.03452 0.11062 0.15768 1.17433 0.81399 0.76380 0.34132 0.94715 0.73197 0.85997 0.13967 0.07765 0.17232 1.17437 0.81400 0.76825 0.30517 0.93521 0.73936 0.85347 -0.20870 0.06077 0.13860 1.17436 0.81402 0.76844 0.29477 0.80491 0.86056 0.86476 -0.10173 -0.04688 0.13595 1.17432 0.81414 0.72222 0.76366 0.81387 0.88902 0.88672 0.02097 0.30639 0.31934 1.17441 0.81403 0.77253 0.30670 0.77700 0.88958 0.85382 -0.01714 -0.01943 0.14375 1.17441 0.81402 0.77228 0.31550 0.94899 0.73153 0.83769 -0.08261 0.05100 0.14367 1.17425 0.81420 0.74443 0.55880 0.94038 0.88253 0.84006 0.16066 0.14245 0.22484 0.48237 0.16244 0.49982 0.20206 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 Br F F F F F F F F N C C C C C C C C C C C C H H 0.156417 -0.163488 -0.155439 -0.159453 -0.167270 -0.147183 -0.148892 -0.168176 -0.166161 -0.487975 0.244024 0.250746 0.003213 0.131796 0.091343 -0.022152 0.419492 0.430828 -0.710647 0.304757 0.293530 -0.482608 0.355185 0.298113 0.00000 -3.62556556e-01 -3.86932142e-01 7.27188711e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9215 -0.9835 0.0185 1.3479 -129.0056 -138.2620 -133.3743 -1.4417 -4.5730 -0.2088 4.5417 -4.7147 0.1730 -1.4417 -4.5730 -0.2088 -150.3899 -40.7768 5.7009 -50.9000 47.3944 9.6474 -47.8259 -13.5039 -0.9973 23.9979 -7869.2007 -1632.9776 -558.1192 -179.4054 -80.7446 -140.7070 1.5181 61.0385 0.8484 -1707.0366 -1503.8238 -385.0421 -12.5145 16.1405 -52.4063 0 -1323.9280472 5.728E-9 3.321E-5 3.3766358,-3.5052623,0.1286265,-1.0718321,-3.3998956,-0.1552487 C01 [X(C12H2Br1F8N1)] -0.3625566 -0.3869321 0.0072719 @ 0.000014949 0.000006896 -0.000000653 0.000020907 0.000070073 -0.000036961 -0.000014589 -0.000005114 -0.000005223 0.000023680 0.000002255 0.000008142 -0.000012944 0.000033851 0.000006303 0.000009023 0.000013404 0.000000619 0.000028581 -0.000039738 0.000017599 -0.000028003 -0.000004067 -0.000014818 -0.000008979 0.000017803 0.000007192 -0.000000389 -0.000016077 -0.000058562 0.000040454 -0.000013254 0.000024464 -0.000034185 0.000035859 0.000028010 -0.000071898 -0.000106740 0.000038945 0.000033434 0.000032266 0.000011678 -0.000024479 -0.000015790 -0.000012687 0.000032177 -0.000044982 -0.000020824 -0.000016244 0.000008659 -0.000008401 0.000020221 0.000112422 -0.000045395 -0.000056866 -0.000082679 0.000029105 0.000023205 0.000035218 0.000024319 0.000031311 -0.000029048 0.000008984 -0.000004683 -0.000011703 -0.000020261 -0.000001218 0.000003514 0.000014495 -0.000003466 -0.000003029 0.000003931 390.0263255999998 AuxInfo=1/0/N:22,20,21,19,16,15,17,18,14,13,12,11,1,8,9,5,4,6,7,3,2,10/E:(2,3)(5,6)(7,8)(9,10)(14,15)(16,17)(18,19)(20,21)/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/rA:24BrFFFFFFFFNC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;s10;s10;s2s11;s3s11;s4s12;s5s12;s6s14;s7s13;s1s17s18;s8s16;s9s15;s20s21;s10;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000298185 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H2BrF8N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 390.0263255999998 0 1 AuxInfo=1/0/N:22,20,21,19,16,15,17,18,14,13,12,11,1,8,9,5,4,6,7,3,2,10/E:(2,3)(5,6)(7,8)(9,10)(14,15)(16,17)(18,19)(20,21)/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/rA:24BrFFFFFFFFNC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;s10;s10;s2s11;s3s11;s4s12;s5s12;s6s14;s7s13;s1s17s18;s8s16;s9s15;s20s21;s10;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9133.inp" -scrdir="/scratch/" chk=000298185-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 000298185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 19 19 19 19 19 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000092 0.000039 0.009472 0.003283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.354028e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1805.3660930855 225 531 225 80 80 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 24 24 24 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 0 390.0263255999998 AuxInfo=1/0/N:22,20,21,19,16,15,17,18,14,13,12,11,1,8,9,5,4,6,7,3,2,10/E:(2,3)(5,6)(7,8)(9,10)(14,15)(16,17)(18,19)(20,21)/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/rA:24BrFFFFFFFFNC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;s10;s10;s2s11;s3s11;s4s12;s5s12;s6s14;s7s13;s1s17s18;s8s16;s9s15;s20s21;s10;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.336287 0.000000 5.319219 4.838708 0.000000 6.332811 4.669565 2.806475 0.000000 8.762749 4.837234 4.676063 4.842881 0.000000 3.135213 5.571366 2.743604 4.489801 7.156288 0.000000 3.140841 2.771496 5.578625 5.901267 7.270084 4.853054 0.000000 10.793659 7.282011 5.913736 5.582594 2.791443 8.649541 9.662241 0.000000 8.885087 7.165529 4.506952 2.764355 5.575768 6.543002 8.656987 4.835259 0.000000 6.206971 2.752798 2.899908 2.897608 2.750896 4.897549 4.833732 4.840490 4.904306 0.000000 4.806171 2.413243 2.429271 2.922014 4.060863 3.713922 3.721884 6.123519 5.402260 1.402449 0.000000 7.191399 4.064625 2.928128 2.430944 2.415325 5.392899 6.118556 3.724532 3.716895 1.404057 2.518496 0.000000 4.229876 1.400119 3.691938 3.944071 4.966490 4.171347 2.404598 7.267054 6.587556 2.430896 1.417934 3.728244 0.000000 4.237529 3.684735 1.394581 2.897339 4.876540 2.402327 4.186481 6.599778 5.252134 2.495248 1.416902 3.126580 2.408224 0.000000 7.272549 4.876138 2.903331 1.395834 3.691638 5.238409 6.591873 4.189131 2.408783 2.495668 3.124469 1.418373 4.347269 3.320603 0.000000 8.461207 4.968850 3.953617 3.699008 1.400827 6.579335 7.259672 2.410943 4.175042 2.430774 3.727325 1.419458 4.860101 4.350732 2.416213 0.000000 2.915822 4.182683 2.412051 3.853603 6.226724 1.389170 3.694704 7.999619 6.272025 3.771757 2.463485 4.509847 2.782582 1.406223 4.570799 5.755168 0.000000 2.916076 2.425624 4.190234 4.711861 6.292261 3.692882 1.389097 8.558609 7.443351 3.732481 2.471029 4.951988 1.402832 2.797826 5.376386 6.150495 2.413844 0.000000 1.922764 3.722485 3.715042 4.689602 6.862513 2.425514 2.429572 8.908267 7.320083 4.284349 2.883464 5.294894 2.447032 2.457170 5.489800 6.554996 1.410857 1.411937 0.000000 9.568446 6.291967 4.716640 4.189079 2.434722 7.427498 8.547480 1.394097 3.680379 3.728706 4.946521 2.464820 6.146213 5.374786 2.795267 1.403365 6.768553 7.399350 7.693579 0.000000 8.534584 6.224995 3.862383 2.421696 4.182002 6.261319 7.993024 3.682153 1.394048 3.768285 4.507288 2.457772 5.751635 4.573247 1.406626 2.781200 5.789284 6.771742 6.807602 2.400774 0.000000 9.623290 6.859382 4.696868 3.718547 3.725734 7.305485 8.897168 2.420079 2.416357 4.279568 5.289518 2.877128 6.549149 5.489583 2.456406 2.446984 6.804598 7.693351 7.826639 1.404626 1.403696 0.000000 6.685238 2.438557 3.827043 3.825393 2.433201 5.701208 4.890195 4.897997 5.706348 1.023139 2.068996 2.070082 2.614737 3.329212 3.330008 2.611899 4.497079 3.994842 4.792287 3.991373 4.492342 4.786580 0.000000 10.601232 7.936798 5.608146 4.599178 4.613254 8.174885 9.965804 2.676442 2.670332 5.371177 6.364386 3.968783 7.630248 6.492178 3.447600 3.440241 7.773420 8.755233 8.840001 2.180984 2.179786 1.091695 5.858935 0.000000 C12H2BrF8N 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 0 390.0263255999998 AuxInfo=1/0/N:22,20,21,19,16,15,17,18,14,13,12,11,1,8,9,5,4,6,7,3,2,10/E:(2,3)(5,6)(7,8)(9,10)(14,15)(16,17)(18,19)(20,21)/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/rA:24BrFFFFFFFFNC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;s10;s10;s2s11;s3s11;s4s12;s5s12;s6s14;s7s13;s1s17s18;s8s16;s9s15;s20s21;s10;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4781853 0.1038411 0.0931674 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= 9180 NPrTT= 48969 LenC2= 7779 LenP2D= 25439. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 1.66D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 217 217 217 217 217 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1323.81311421525 -1323.82736419178 -0.014249976533 -1323.91568020869 -0.088316016908 -1323.91810135241 -0.002421143717 -1323.92726163550 -0.009160283095 -1323.92797301170 -0.000711376199 -1323.92805591224 -0.000082900543 -1323.92806138273 -0.000005470484 -1323.92806198108 -0.000000598357 -1323.92806202273 -0.000000041645 -1323.92806203517 -0.000000012444 -1323.92806203585 -0.000000000678 -1323.92806203586 -0.000000000011 -1323.92806203586 0.000000000003 -1323.92806204 14 1.309430744065e+03 -6.729206906639e+03 2.290482007454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=329173033. IVT= 173533 IEndB= 173533 NGot= 402653184 MDV= 79251627 LenX= 79251627 LenY= 79200561 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652715 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=329007218. 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 74 vectors produced by pass 0 Test12= 1.55D-14 1.33D-09 XBig12= 6.53D+02 1.78D+01. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.55D-14 1.33D-09 XBig12= 1.10D+02 2.29D+00. 72 vectors produced by pass 2 Test12= 1.55D-14 1.33D-09 XBig12= 1.18D+00 2.71D-01. 72 vectors produced by pass 3 Test12= 1.55D-14 1.33D-09 XBig12= 4.05D-03 1.08D-02. 72 vectors produced by pass 4 Test12= 1.55D-14 1.33D-09 XBig12= 1.68D-06 1.33D-04. 30 vectors produced by pass 5 Test12= 1.55D-14 1.33D-09 XBig12= 3.74D-10 1.57D-06. 3 vectors produced by pass 6 Test12= 1.55D-14 1.33D-09 XBig12= 8.27D-14 2.92D-08. 2 vectors produced by pass 7 Test12= 1.55D-14 1.33D-09 XBig12= 5.13D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 397 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.059 0.118 143.280 -9.555 0.062 81.928 491.193 4.355 320.475 -34.912 1.020 150.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1720.100S 2018-04-20T21:22:32.000+02:00 -24.32869 -24.32523 -24.32391 -24.32204 -24.32079 -24.32030 -24.31542 -24.31377 -14.09167 -10.04844 -10.04722 -10.04379 -10.04361 -10.04099 -10.03994 -10.03869 -10.03840 -10.02343 -10.02151 -10.01148 -9.96359 -1.16353 -1.16180 -1.15828 -1.15585 -1.15102 -1.14847 -1.14432 -1.14212 -0.93725 -0.86192 -0.84299 -0.79892 -0.75376 -0.73917 -0.73297 -0.71432 -0.64774 -0.63049 -0.61378 -0.60681 -0.56588 -0.56143 -0.53950 -0.53346 -0.52585 -0.51941 -0.50472 -0.50191 -0.49643 -0.49303 -0.47388 -0.46787 -0.46210 -0.45660 -0.44339 -0.43989 -0.43595 -0.42852 -0.42149 -0.41604 -0.41048 -0.40360 -0.38718 -0.38307 -0.37400 -0.37252 -0.37004 -0.36691 -0.36210 -0.35811 -0.35185 -0.34447 -0.32760 -0.29992 -0.28563 -0.26719 -0.25803 -0.25282 -0.22606 -0.10297 -0.09812 -0.08143 -0.07639 -0.06907 -0.05511 -0.02337 -0.01198 -0.00651 0.02858 0.03811 0.04252 0.04416 0.05153 0.05625 0.06205 0.06800 0.11029 0.11479 0.12328 0.14899 0.15689 0.17560 0.19696 0.19838 0.20401 0.21323 0.21785 0.22797 0.23125 0.23276 0.24650 0.28789 0.29041 0.29154 0.30358 0.30486 0.30581 0.32094 0.32534 0.32589 0.32782 0.33372 0.33773 0.34594 0.35048 0.35304 0.35636 0.36307 0.36694 0.37254 0.37657 0.38517 0.39305 0.40403 0.41278 0.41886 0.44039 0.44189 0.46971 0.48060 0.48194 0.50234 0.50634 0.51150 0.51524 0.53172 0.53550 0.53819 0.55208 0.56823 0.59105 0.65664 0.66812 0.71846 0.74212 0.77372 0.79032 0.80363 0.82872 0.83447 0.83766 0.84200 0.86125 0.87328 0.87944 0.88655 0.89169 0.90281 0.91671 0.92005 0.92790 0.95124 0.96418 0.96943 0.97426 0.98123 0.99942 1.00265 1.01077 1.01354 1.02626 1.04742 1.06012 1.07765 1.08190 1.10409 1.11319 1.12567 1.17770 1.18385 1.26089 1.27816 1.30429 1.48300 1.82636 1.84911 1.89539 1.90452 1.93143 1.94322 1.99162 2.00432 7.74703 22.13222 22.21748 22.44009 22.44584 22.47940 22.49778 22.54566 22.56287 22.57434 22.59002 22.69720 22.70110 31.48618 52.91746 52.92223 52.94195 52.94744 52.95897 52.96617 52.98663 52.99128 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 Br F F F F F F F F N C C C C C C C C C C C C H H 0.156407 -0.163473 -0.155457 -0.159447 -0.167255 -0.147181 -0.148897 -0.168177 -0.166158 -0.488038 0.244263 0.250814 0.003041 0.131835 0.091200 -0.022126 0.419363 0.430853 -0.710556 0.304761 0.293534 -0.482632 0.355200 0.298124 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br F F F F F F F F N C C C C C C C C C C C C 0.156407 -0.163473 -0.155457 -0.159447 -0.167255 -0.147181 -0.148897 -0.168177 -0.166158 -0.132838 0.244263 0.250814 0.003041 0.131835 0.091200 -0.022126 0.419363 0.430853 -0.710556 0.304761 0.293534 -0.184508 0.00000 3.91123145e-01 3.58060526e-01 -9.20546684e-04 2.86059185e+02 1.18445847e-01 1.43280373e+02 -9.55476240e+00 6.19655413e-02 8.19283687e+01 -2.5985 -0.9711 -0.0011 -0.0010 -0.0007 7.2051 26.4640 34.2541 44.7272 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 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 26.4479 34.2497 44.7187 84.6548 115.3630 123.0665 128.6343 146.0311 158.4495 161.6345 192.5684 197.8297 234.9539 244.7083 262.1291 275.4900 278.2233 283.8664 298.6502 327.9978 332.6928 369.5428 381.3650 391.8119 416.5672 423.5155 464.0372 471.8056 507.8233 528.0580 572.4783 615.7048 622.3234 626.6615 628.5254 665.9829 679.3412 702.2204 738.5230 756.3786 787.6648 813.2367 884.3811 922.3054 1018.7312 1056.1578 1066.7110 1104.6037 1167.5705 1212.7647 1233.1518 1345.6206 1356.3070 1376.8128 1380.2591 1439.2971 1452.4047 1468.0696 1498.1210 1538.1101 1591.3620 1610.7675 1624.5558 1635.5646 3204.1600 3530.4045 16.0709 16.8373 14.1496 16.1341 15.8242 18.4245 18.2161 21.1072 18.7772 17.7609 13.2253 13.8992 8.1576 8.4556 18.1101 18.5784 17.3931 18.0419 7.9277 7.4559 12.1092 12.6470 12.4228 12.7481 13.9028 15.2952 14.4383 15.6962 1.6202 4.1148 4.7063 8.7145 9.7688 11.8819 10.9990 6.3543 9.6941 6.6778 10.8392 11.0926 11.8612 1.5636 8.7883 12.4469 10.6420 10.9717 12.3028 9.0782 1.4244 11.6683 6.6052 5.9863 11.4184 11.9243 10.8210 5.0121 9.5270 4.8349 3.4727 5.2302 6.6103 5.6126 10.6758 11.5723 1.0938 1.0757 0.0066 0.0116 0.0167 0.0681 0.1241 0.1644 0.1776 0.2652 0.2778 0.2734 0.2890 0.3205 0.2653 0.2983 0.7332 0.8308 0.7933 0.8566 0.4166 0.4726 0.7897 1.0176 1.0645 1.1531 1.4214 1.6164 1.8318 2.0586 0.2462 0.6760 0.9087 1.9464 2.2291 2.7492 2.5601 1.6605 2.6359 1.9401 3.4832 3.7391 4.3357 0.6093 4.0498 6.2382 6.5072 7.2108 8.2480 6.5263 1.1440 10.1114 5.9179 6.3864 12.3758 13.3179 12.1461 6.1175 11.8408 6.1395 4.5921 7.2902 9.8630 8.5798 16.6005 18.2392 6.6164 7.8995 0.1709 0.0117 0.1590 1.3123 0.7109 0.1251 0.1530 0.3634 0.1704 0.4027 2.5422 0.8488 7.4166 6.7906 0.3809 0.9816 0.7756 1.0281 7.0413 2.6264 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