Gaussian 09 GINC-KIMIK2067 CBGUSER 000262914 EM64L-G09RevD.01 7-Mar-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 248.05379999999985 0 1 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,15,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25434.inp" -scrdir="/scratch/" chk=000262914.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 000262914 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 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 3 4 15 5 7 6 8 9 16 10 17 11 18 12 19 13 20 14 21 13 22 14 23 24 25 26 1.8997 1.4866 1.483 1.3348 1.4022 1.4023 1.4024 1.4024 1.3976 1.0886 1.3975 1.0883 1.3975 1.0886 1.3975 1.0883 1.3988 1.089 1.3987 1.0888 1.3988 1.089 1.3987 1.0888 1.0885 1.0882 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 4 2 2 5 2 2 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 15 15 5 7 7 6 8 8 9 16 16 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 13 22 22 14 23 23 11 24 24 12 25 25 2 26 26 115.3233 120.7993 123.8774 119.8823 119.8808 120.2357 119.8801 119.883 120.2361 119.6968 120.0546 120.2485 119.6884 120.0529 120.2575 119.6967 120.0533 120.2499 119.6883 120.0526 120.2579 120.19 119.8278 119.9822 120.2003 119.8198 119.9798 120.19 119.8286 119.9814 120.2005 119.8199 119.9796 119.9907 120.0049 120.0043 119.9863 120.0067 120.0069 122.7673 112.6281 124.6045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 4 4 15 15 3 3 15 15 3 3 4 4 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 16 16 4 4 17 17 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 4 4 4 4 15 15 15 15 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 5 7 5 7 6 8 6 8 1 26 1 26 9 16 9 16 11 18 11 18 10 17 10 17 12 19 12 19 13 20 13 20 14 21 14 21 13 22 13 22 14 23 14 23 11 24 11 24 12 25 12 25 9 24 9 24 10 25 10 25 89.7315 -89.8725 -90.2689 90.1271 89.8391 -89.8181 -90.1605 90.1823 -179.9949 0.0063 0.0047 -179.9941 -179.6633 0.2099 -0.0607 179.8124 179.6628 -0.2099 0.0603 -179.8124 -179.5693 0.8298 0.0867 -179.5142 179.5694 -0.8311 -0.0866 179.5129 0.0137 179.9594 -179.8592 0.0865 0.0132 -179.8783 179.6132 -0.2782 -0.0128 -179.9586 179.8597 -0.0861 -0.0134 179.8777 -179.6121 0.279 0.0336 179.9678 -179.912 0.0222 -0.1128 -179.9779 179.7784 -0.0866 -0.0341 -179.9682 179.9117 -0.0225 0.1129 179.978 -179.778 0.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 6216 NPrTT= 31458 LenC2= 5862 LenP2D= 20124. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 8.74D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00929 0.00983 0.01667 0.01719 0.01762 0.02057 0.02086 0.02087 0.02091 0.02095 0.02105 0.02105 0.02105 0.02106 0.02110 0.02113 0.02113 0.02114 0.02115 0.02127 0.02149 0.02951 0.02951 0.12509 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16038 0.17584 0.20480 0.22000 0.22000 0.22000 0.22024 0.22401 0.23502 0.23604 0.24985 0.24995 0.25127 0.33474 0.34180 0.34924 0.34933 0.34955 0.34973 0.34974 0.34986 0.34996 0.35012 0.35022 0.35109 0.35807 0.41661 0.41668 0.41669 0.41737 0.45368 0.45389 0.45548 0.45870 0.45877 0.46028 0.46242 0.47656 0.61287 RFO step: Lambda=-8.35816790D-07. 1 2 3 0.00315856 0.00000358 0.00000000 0.00000189 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.69470 2.85696 2.84108 2.56100 2.68160 2.68159 2.68018 2.68021 2.67042 2.07099 2.66959 2.07116 2.67048 2.07098 2.66957 2.07116 2.67217 2.07064 2.67197 2.07069 2.67214 2.07065 2.67197 2.07070 2.07053 2.07060 2.06621 2.04540 2.06126 2.17653 2.10252 2.10280 2.07770 2.10194 2.10194 2.07879 2.10245 2.08550 2.09522 2.10187 2.08686 2.09440 2.10234 2.08549 2.09534 2.10187 2.08693 2.09432 2.09771 2.08997 2.09550 2.09790 2.08971 2.09556 2.09780 2.08992 2.09546 2.09790 2.08971 2.09557 2.08837 2.09744 2.09736 2.08802 2.09759 2.09757 2.17082 1.94839 2.16397 1.55638 -1.56499 -1.58523 1.57659 1.55675 -1.55011 -1.58483 1.59150 -3.14130 0.00003 0.00028 -3.14157 -3.12261 0.02516 -0.00095 -3.13637 3.12259 -0.02503 0.00094 3.13650 -3.11035 0.04260 -0.00303 -3.13327 3.11030 -0.04271 0.00298 3.13316 0.00176 -3.13693 3.13714 -0.00154 0.00355 -3.13500 3.13374 -0.00480 -0.00174 3.13697 -3.13727 0.00145 -0.00346 3.13506 -3.13359 0.00493 -0.00254 3.14146 3.13614 -0.00305 -0.00396 3.14119 3.13457 -0.00346 0.00253 -3.14147 -3.13618 0.00301 0.00392 -3.14123 -3.13459 0.00345 0.00028 0.00015 -0.00018 0.00026 0.00006 0.00005 0.00009 0.00010 0.00008 -0.00003 0.00008 -0.00003 0.00009 -0.00003 0.00008 -0.00003 0.00004 0.00000 0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00007 0.00015 -0.00025 0.00010 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00153 0.00030 -0.00090 0.00037 -0.00006 -0.00007 -0.00003 -0.00003 0.00008 -0.00005 0.00004 -0.00006 0.00008 -0.00005 0.00004 -0.00006 -0.00008 -0.00004 -0.00007 -0.00005 -0.00009 -0.00004 -0.00007 -0.00005 -0.00003 -0.00004 -0.00031 0.00119 -0.00161 0.00041 0.00012 0.00011 -0.00022 0.00008 0.00009 -0.00018 0.00012 -0.00018 0.00005 0.00009 -0.00013 0.00003 0.00012 -0.00018 0.00006 0.00009 -0.00012 0.00002 0.00005 -0.00003 -0.00002 0.00006 -0.00007 0.00001 0.00005 -0.00003 -0.00002 0.00006 -0.00007 0.00001 -0.00014 0.00007 0.00007 -0.00012 0.00006 0.00006 -0.00005 -0.00049 0.00054 -0.00011 -0.00091 -0.00017 -0.00097 0.00033 0.00057 0.00040 0.00064 0.00002 0.00004 -0.00005 -0.00003 -0.00115 -0.00064 -0.00036 0.00015 0.00115 0.00067 0.00036 -0.00013 -0.00010 0.00026 -0.00033 0.00003 0.00011 -0.00028 0.00034 -0.00005 0.00035 0.00017 -0.00017 -0.00035 0.00021 0.00010 -0.00015 -0.00026 -0.00035 -0.00015 0.00014 0.00034 -0.00023 -0.00013 0.00016 0.00027 -0.00033 -0.00045 -0.00014 -0.00027 -0.00010 -0.00038 0.00001 -0.00027 0.00033 0.00045 0.00013 0.00026 0.00011 0.00039 0.00000 0.00029 0.00035 0.00030 -0.00012 0.00007 0.00018 0.00017 0.00027 0.00027 0.00004 -0.00002 0.00008 -0.00002 0.00007 -0.00001 0.00008 -0.00002 0.00016 0.00003 0.00011 0.00004 0.00014 0.00004 0.00011 0.00004 -0.00002 -0.00001 0.00009 0.00031 -0.00054 0.00024 -0.00009 -0.00016 0.00026 -0.00002 0.00008 -0.00003 -0.00016 0.00024 -0.00008 0.00000 0.00002 -0.00001 -0.00015 0.00019 -0.00004 0.00000 0.00006 -0.00005 -0.00006 0.00003 0.00003 -0.00003 0.00004 -0.00001 -0.00007 0.00003 0.00004 -0.00004 0.00004 -0.00001 0.00019 -0.00010 -0.00009 0.00011 -0.00005 -0.00005 -0.00023 -0.00017 0.00040 -0.00223 -0.00229 -0.00245 -0.00251 0.00209 0.00117 0.00233 0.00141 0.00005 0.00017 -0.00019 -0.00007 0.00035 -0.00077 0.00040 -0.00072 -0.00037 0.00084 -0.00042 0.00079 -0.00028 -0.00090 0.00063 0.00001 0.00030 0.00083 -0.00061 -0.00008 -0.00076 -0.00025 0.00037 0.00087 -0.00046 -0.00024 0.00016 0.00038 0.00079 0.00031 -0.00043 -0.00091 0.00043 0.00019 -0.00011 -0.00035 0.00111 0.00082 0.00061 0.00032 0.00026 0.00051 0.00004 0.00029 -0.00113 -0.00084 -0.00065 -0.00036 -0.00025 -0.00050 -0.00001 -0.00025 0.00188 0.00060 -0.00101 0.00045 0.00013 0.00011 0.00024 0.00025 0.00012 -0.00006 0.00012 -0.00008 0.00015 -0.00006 0.00011 -0.00008 0.00008 0.00000 0.00003 -0.00001 0.00006 0.00000 0.00004 -0.00001 -0.00005 -0.00005 -0.00023 0.00150 -0.00215 0.00065 0.00002 -0.00005 0.00004 0.00006 0.00017 -0.00021 -0.00003 0.00006 -0.00002 0.00009 -0.00011 0.00002 -0.00003 0.00001 0.00002 0.00009 -0.00006 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00028 -0.00067 0.00094 -0.00234 -0.00319 -0.00263 -0.00348 0.00243 0.00174 0.00273 0.00205 0.00006 0.00021 -0.00025 -0.00010 -0.00080 -0.00141 0.00004 -0.00056 0.00079 0.00150 -0.00005 0.00066 -0.00038 -0.00064 0.00030 0.00004 0.00041 0.00055 -0.00027 -0.00013 -0.00041 -0.00009 0.00020 0.00052 -0.00025 -0.00013 0.00001 0.00012 0.00044 0.00015 -0.00028 -0.00057 0.00020 0.00006 0.00005 -0.00008 0.00079 0.00037 0.00047 0.00005 0.00017 0.00013 0.00005 0.00002 -0.00080 -0.00039 -0.00052 -0.00010 -0.00014 -0.00011 0.00000 0.00003 3.69658 2.85756 2.84007 2.56145 2.68173 2.68169 2.68042 2.68045 2.67054 2.07092 2.66970 2.07108 2.67063 2.07092 2.66968 2.07108 2.67225 2.07063 2.67200 2.07068 2.67220 2.07065 2.67200 2.07069 2.07049 2.07055 2.06598 2.04690 2.05911 2.17717 2.10254 2.10275 2.07774 2.10200 2.10212 2.07858 2.10241 2.08556 2.09520 2.10196 2.08675 2.09442 2.10232 2.08550 2.09536 2.10196 2.08688 2.09429 2.09770 2.08997 2.09551 2.09793 2.08969 2.09556 2.09778 2.08993 2.09547 2.09792 2.08969 2.09557 2.08843 2.09742 2.09734 2.08801 2.09759 2.09758 2.17054 1.94773 2.16491 1.55404 -1.56819 -1.58786 1.57311 1.55918 -1.54836 -1.58209 1.59355 -3.14124 0.00024 0.00003 3.14151 -3.12341 0.02376 -0.00091 -3.13693 3.12338 -0.02352 0.00088 3.13716 -3.11073 0.04196 -0.00273 -3.13323 3.11071 -0.04216 0.00271 3.13303 0.00135 -3.13701 3.13734 -0.00102 0.00330 -3.13513 3.13375 -0.00468 -0.00130 3.13713 -3.13755 0.00088 -0.00326 3.13512 -3.13353 0.00485 -0.00175 -3.14136 3.13661 -0.00300 -0.00379 3.14132 3.13463 -0.00345 0.00172 3.14133 -3.13670 0.00291 0.00377 -3.14134 -3.13459 0.00348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000054 0.009670 0.003159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.180867e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 3 4 15 5 7 6 8 9 16 10 17 11 18 12 19 13 20 14 21 13 22 14 23 24 25 26 1.9552 1.5118 1.5034 1.3552 1.419 1.419 1.4183 1.4183 1.4131 1.0959 1.4127 1.096 1.4132 1.0959 1.4127 1.096 1.4141 1.0957 1.4139 1.0958 1.414 1.0957 1.4139 1.0958 1.0957 1.0957 1.0934 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 4 2 2 5 2 2 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 15 15 5 7 7 6 8 8 9 16 16 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 13 22 22 14 23 23 11 24 24 12 25 25 2 26 26 117.1926 118.1017 124.7057 120.4653 120.4815 119.0433 120.432 120.4326 119.106 120.4613 119.4905 120.0473 120.4282 119.5683 120.0003 120.4555 119.4897 120.054 120.4284 119.5726 119.9958 120.19 119.7466 120.0633 120.2011 119.7318 120.0669 120.1948 119.7438 120.0611 120.2008 119.7317 120.0672 119.655 120.1747 120.1701 119.6349 120.1828 120.182 124.3788 111.6347 123.9865 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 4 4 15 15 3 3 15 15 3 3 4 4 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 16 16 4 4 17 17 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 4 4 4 4 15 15 15 15 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 5 7 5 7 6 8 6 8 1 26 1 26 9 16 9 16 11 18 11 18 10 17 10 17 12 19 12 19 13 20 13 20 14 21 14 21 13 22 13 22 14 23 14 23 11 24 11 24 12 25 12 25 9 24 9 24 10 25 10 89.1738 -89.6675 -90.8268 90.3318 89.1954 -88.8147 -90.8039 91.186 -179.9833 0.0019 0.016 180.0012 -178.9123 1.4416 -0.0544 -179.7005 178.9115 -1.434 0.0538 179.7083 -178.2097 2.4407 -0.1734 -179.5231 178.2072 -2.447 0.171 179.5168 0.1009 -179.7326 179.7451 -0.0884 0.2032 -179.6221 179.5501 -0.2752 -0.0998 179.7354 -179.7523 0.0829 -0.1983 179.6256 -179.5413 0.2826 -0.1453 -180.0077 179.6876 -0.1748 -0.227 179.9768 179.5977 -0.1985 0.1448 180.0072 -179.6899 0.1725 0.2245 -179.9793 -179.5988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.05379999999985 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,15,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.852289 0.000000 4.245286 1.486593 0.000000 3.210623 1.483012 2.509033 0.000000 5.068321 2.500683 1.402249 3.348095 0.000000 3.788626 2.497683 3.348682 1.402432 4.414867 0.000000 5.067518 2.500677 1.402264 3.349283 2.431660 3.686322 0.000000 3.789085 2.497724 3.348546 1.402437 3.684561 2.431971 4.416034 0.000000 6.400951 3.781991 2.420994 4.584069 1.397560 5.486491 2.800738 4.920121 0.000000 4.734934 3.778569 4.583174 2.420978 5.484587 1.397477 4.920259 2.800797 6.505451 0.000000 6.400307 3.781975 2.420994 4.584919 2.800738 4.921514 1.397545 5.487328 2.422617 6.039104 0.000000 4.735293 3.778589 4.583068 2.420975 4.918185 2.800793 5.486193 1.397470 6.037361 2.422528 6.506714 0.000000 6.972956 4.282233 2.795653 5.092199 2.423996 5.699475 2.423996 5.699233 1.398756 6.747958 1.398771 6.747750 0.000000 5.144995 4.278685 5.090048 2.795694 5.695771 2.424035 5.697762 2.424038 6.745754 1.398740 6.747413 1.398747 7.215431 0.000000 1.899693 1.334848 2.454365 2.487583 3.321965 3.357742 3.320917 3.357940 4.583905 4.627459 4.583139 4.627594 5.099639 5.147541 0.000000 4.895612 2.710374 2.163424 3.407055 1.088611 4.675136 3.417614 3.370400 2.161264 5.638470 3.889345 4.619063 3.411603 5.616886 3.374155 0.000000 3.923850 2.708230 3.412628 2.163298 4.680526 1.088284 3.379626 3.417591 5.647336 2.161014 4.630961 3.889057 5.628726 3.411360 3.396301 5.127605 0.000000 4.894105 2.710332 2.163420 3.409097 3.417599 3.373582 1.088608 4.677216 3.889342 4.622801 2.161262 5.641345 3.411612 5.620445 3.372293 4.315966 2.771542 0.000000 3.924616 2.708289 3.412393 2.163295 3.377986 3.417583 4.681210 1.088278 4.629612 3.889055 5.647747 2.161006 5.628302 3.411361 3.396634 2.768459 4.315654 5.128926 0.000000 7.153443 4.655889 3.408146 5.391189 2.157135 6.384507 3.889772 5.502805 1.089035 7.321319 3.409423 6.569724 2.159859 7.403731 5.398369 2.487634 6.640098 4.978375 5.048943 0.000000 5.457201 4.652459 5.391110 3.407883 6.383636 2.156761 5.504262 3.889569 7.322897 1.088776 6.573400 3.409089 7.407980 2.159604 5.439948 6.632092 2.487277 5.042785 4.977822 8.181188 0.000000 7.152433 4.655878 3.408154 5.392486 3.889771 5.504906 2.157130 6.385906 3.409415 6.572475 1.089035 7.323420 2.159864 7.406428 5.397226 4.978378 5.050917 2.487653 6.640911 4.308622 6.957619 0.000000 5.457754 4.652492 5.390957 3.407881 5.502058 3.889565 6.385161 2.156755 6.571453 3.409085 7.324097 1.088775 7.407651 2.159608 5.440156 5.038781 4.977824 6.634861 2.487274 6.954516 4.308080 8.183256 0.000000 8.047692 5.370745 3.884167 6.148374 3.409680 6.707617 3.409674 6.707360 2.159670 7.701360 2.159677 7.701133 1.088514 8.152940 6.165677 4.310039 6.611405 4.310044 6.610954 2.487319 8.315885 2.487311 8.315520 0.000000 6.081634 5.366909 6.145808 3.883920 6.703348 3.409422 6.705467 3.409424 7.698584 2.159435 7.700406 2.159444 8.152582 1.088225 6.215147 6.598454 4.309544 6.602252 4.309545 8.310758 2.487019 8.313768 2.487025 9.047686 0.000000 2.525297 2.146891 2.739860 3.498193 3.449290 4.340732 3.447493 4.340851 4.541425 5.658374 4.540059 5.658457 4.998975 6.214556 1.086377 3.569591 4.232948 3.566481 4.233153 5.317144 6.432745 5.315082 6.432879 6.002219 7.288071 0.000000 0.5705466 0.3250059 0.2426179 -9.90928 -9.90895 -9.90890 -9.90801 -9.90521 -9.90519 -9.90473 -9.90467 -9.90374 -0.80680 -0.78586 -0.77155 -0.72734 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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 -9.94525 -9.92485 -9.92233 -9.91788 -9.90929 -9.90928 -9.90895 -9.90890 -9.90801 -9.90521 -9.90519 -9.90473 -9.90467 -9.90374 -0.80680 -0.78586 -0.77155 -0.72734 -0.68576 -0.68223 -0.68104 -0.65047 -0.56792 -0.55793 -0.54986 -0.54773 -0.50457 -0.47912 -0.45642 -0.42915 -0.41856 -0.41562 -0.40384 -0.39636 -0.38923 -0.38354 -0.37785 -0.35109 -0.33534 -0.32790 -0.31618 -0.31616 -0.30499 -0.29531 -0.29512 -0.24888 -0.23673 -0.23545 -0.22966 -0.21821 -0.21726 -0.05151 -0.04769 -0.03367 -0.03081 -0.03075 -0.01563 0.04883 0.04922 0.05802 0.09066 0.09397 0.10154 0.11106 0.12800 0.13243 0.13487 0.13488 0.13808 0.14575 0.15274 0.17693 0.17912 0.19189 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0.000000 5.648079 4.709802 5.480408 3.446856 5.605806 3.919496 6.491369 2.175259 6.690155 3.439095 7.447587 1.095767 7.537955 2.180010 5.535012 5.141298 5.015465 6.742091 2.504050 7.074551 4.347157 8.312019 0.000000 8.166824 5.450962 3.939279 6.267723 3.443959 6.839782 3.443989 6.833889 2.181187 7.845376 2.181124 7.840204 1.095680 8.302547 6.218362 4.349028 6.743728 4.349073 6.733235 2.513697 8.462151 2.513577 8.453612 0.000000 6.301469 5.440975 6.253680 3.937971 6.823594 3.443650 6.831203 3.443635 7.834802 2.181207 7.841420 2.181198 8.300052 1.095715 6.331083 6.717018 4.348318 6.730634 4.348257 8.448914 2.513818 8.459826 2.513811 9.202694 0.000000 2.567963 2.165355 2.712382 3.543534 3.435764 4.409709 3.429290 4.411752 4.534795 5.750462 4.529886 5.752033 4.996991 6.320819 1.093390 3.562999 4.293509 3.551972 4.297284 5.313373 6.526031 5.305962 6.528495 6.005799 7.404492 0.000000 0.5343011 0.3159056 0.2315554 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 6216 NPrTT= 31458 LenC2= 5842 LenP2D= 19978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 9.68D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -552.468801156872 -552.549825146312 -0.081023989440 -552.679950900238 -0.130125753926 -552.672643207449 0.007307692789 -552.686051000008 -0.013407792559 -552.686920334191 -0.000869334183 -552.686944836866 -0.000024502675 -552.686948428197 -0.000003591331 -552.686948506600 -0.000000078403 -552.686948526789 -0.000000020189 -552.686948528464 -0.000000001675 -552.686948528593 -0.000000000129 -552.686948528601 -0.000000000008 -552.686948528594 0.000000000007 -552.686948529 14 5.415613415427e+02 -2.962721381729e+03 1.025916989232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018216. IVT= 110465 IEndB= 110465 NGot= 402653184 MDV= 289268894 LenX= 289268894 LenY= 289238524 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.87672495e-01 6.32262146e-01 7.67771110e-03 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 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.017181041 -0.013640126 -0.000158809 0.000200844 0.013214324 0.000141780 0.003897465 -0.008109863 -0.000081191 -0.003142802 -0.006019731 -0.000069345 0.001092857 0.000135646 -0.005852697 -0.001405781 -0.000042975 0.004939600 0.001090143 -0.000032539 0.005868032 -0.001425417 0.000084928 -0.004935970 -0.004658850 0.003021594 -0.009344093 0.003863216 0.003094670 0.009175972 -0.004683202 0.002796242 0.009380713 0.003854230 0.003321043 -0.009097691 -0.009366974 0.005086637 0.000072346 0.008206732 0.006287503 0.000063897 -0.010222428 -0.010524822 -0.000118910 0.002182593 -0.001625346 -0.003720536 -0.002038417 -0.001954260 0.004047714 0.002182327 -0.001718082 0.003674887 -0.002036217 -0.001862274 -0.004092250 -0.002233533 0.001059860 -0.003933868 0.002091080 0.001371069 0.004151567 -0.002236357 0.000960395 0.003961594 0.002086803 0.001471848 -0.004122886 -0.004360775 0.002301877 0.000031265 0.004132205 0.003091324 0.000033516 -0.004250781 -0.001768943 -0.000014637 0.017181041 0.005125960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -552.692944582593 -552.692995521658 -0.000050939065 -552.692984218622 0.000011303036 -552.692997376747 -0.000013158125 -552.692997875246 -0.000000498499 -552.692997891671 -0.000000016425 -552.692997894852 -0.000000003181 -552.692997894960 -0.000000000108 -552.692997894970 -0.000000000010 -552.692997894966 0.000000000004 -552.692997895 10 5.408432110682e+02 -2.936400450258e+03 1.013175200263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018216. IVT= 110465 IEndB= 110465 NGot= 402653184 MDV= 289268894 LenX= 289268894 LenY= 289238524 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= 15051 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 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 -9.952980 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2.732661 2.842108 2.673971 2.690621 2.896313 2.963268 3.231495 57.403269 57.404875 57.401583 57.406255 57.406709 57.397408 57.403774 57.389641 57.394438 57.397569 57.396283 57.398268 57.382322 57.385135 5.408432110682D+02 PT767S Wed Mar 7 02:44:05 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br C C C C C C C C C C C C C C H H H H H H H H H H H 0.034983 0.245449 0.327839 0.288130 -0.381360 -0.363930 -0.381468 -0.363860 -0.227193 -0.228163 -0.227164 -0.228210 -0.241197 -0.241863 -0.640324 0.240657 0.235108 0.240738 0.235076 0.232556 0.231317 0.232560 0.231318 0.234123 0.232838 0.282039 0.00000 -9.91453 -9.91424 -9.91417 -9.91365 -9.91009 -9.91007 -9.90959 -9.90951 -9.90899 -0.79780 -0.77910 -0.76208 -0.72266 -0.68206 -0.67986 -0.67728 -0.64993 -0.56566 -0.55511 -0.54840 -0.54603 -0.50256 -0.47501 -0.45435 -0.42805 -0.41550 -0.41481 -0.40110 -0.39590 -0.38789 -0.38110 -0.37578 -0.35006 -0.33286 -0.32475 -0.31609 -0.31501 -0.30485 -0.29796 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22.63172 22.65525 22.67333 22.67929 22.68521 22.75950 22.79130 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 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 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0.60785 0.02326 -2.18099 0.54952 -0.65615 0.57106 0.00372 -0.58583 0.45013 -0.00534 -1.53837 0.72448 -0.01579 -0.05143 0.27657 -0.44205 0.48991 0.00269 -0.11201 -1.73395 -3.13107 -2.08490 0.51381 -0.01342 -0.01015 0.02904 -0.60736 -1.00421 -0.04523 -0.13071 -0.04248 0.00048 -0.00056 -0.00686 -0.12286 -0.00042 -0.00020 0.10601 0.00040 0.07737 0.00351 0.02490 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 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 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21366 0.77834 1.07689 1.23955 1.34424 0.28807 0.42637 0.55496 0.01651 0.02321 0.02233 1.17437 0.81391 0.75121 0.44041 0.89676 0.91087 0.78178 -0.14773 -0.08543 0.22687 1.17440 0.81391 0.75356 0.46020 0.86067 0.80135 0.92231 -0.08001 0.15163 -0.16240 1.17438 0.81387 0.75276 0.46824 0.84529 0.82266 0.92335 -0.04856 0.13335 -0.17407 1.17441 0.81402 0.75366 0.54937 0.88466 0.79434 0.92693 0.10067 0.20057 0.16978 1.17440 0.81401 0.75304 0.55242 0.86182 0.81934 0.92612 0.12916 0.16671 0.16401 1.17441 0.81402 0.75366 0.54945 0.88454 0.79483 0.92652 0.10059 0.20303 0.16792 1.17440 0.81401 0.75303 0.55234 0.86200 0.81879 0.92653 0.12947 0.16457 0.16565 1.17442 0.81414 0.75634 0.51841 0.88171 0.78715 0.93339 0.06772 0.19772 0.09057 1.17442 0.81414 0.75608 0.51826 0.85736 0.81244 0.93316 0.10253 0.16140 0.09368 1.17442 0.81414 0.75635 0.51836 0.88175 0.78689 0.93360 0.06815 0.19501 0.09270 1.17442 0.81414 0.75607 0.51833 0.85728 0.81278 0.93290 0.10188 0.16456 0.09134 1.17442 0.81417 0.75582 0.53484 0.89849 0.79344 0.90936 0.16543 0.22152 -0.03079 1.17442 0.81417 0.75557 0.53406 0.87050 0.82171 0.90947 0.18200 0.20671 -0.03089 1.17458 0.81395 0.74768 0.76170 0.80338 0.90783 0.81595 0.18240 0.09083 0.30538 0.51524 0.24865 0.51538 0.25485 0.51522 0.24836 0.51541 0.25509 0.51567 0.25529 0.51588 0.25651 0.51567 0.25531 0.51588 0.25652 0.51560 0.25357 0.51580 0.25476 0.50718 0.21669 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br C C C C C C C C C C C C C C H H H H H H H H H H H 0.015878 0.236984 0.304390 0.288734 -0.368422 -0.361032 -0.368965 -0.360799 -0.221567 -0.223474 -0.221354 -0.223707 -0.236708 -0.237734 -0.603688 0.236104 0.229771 0.236415 0.229507 0.229040 0.227606 0.229028 0.227599 0.230827 0.229439 0.276128 0.00000 -5.25458686e-01 6.95574218e-01 7.95678045e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3356 1.7680 0.0202 2.2158 -88.1863 -102.9324 -86.7842 4.3994 0.0496 -0.2311 4.4479 -10.2981 5.8501 4.3994 0.0496 -0.2311 -56.7263 106.7812 1.5128 -17.1739 75.3462 1.0447 -17.0523 42.5299 0.2319 0.0208 -3117.7921 -1795.6648 -559.0479 134.8122 1.9175 192.3286 -5.3520 2.4074 -6.4769 -780.7038 -585.6202 -405.5396 -2.0692 0.9261 60.4204 0 -552.6929979 3.095E-9 1.079E-4 3.3069405,-7.6563685,4.349428,3.2708633,0.0368618,-0.1717838 C01 [X(C14H11Br1)] -0.5254587 0.6955742 0.0079568 @ 0.000224911 -0.000163784 -0.000001933 0.000480946 0.000394625 -0.000005936 -0.000134300 -0.000020359 -0.000010154 -0.000285656 -0.000167961 -0.000018377 0.000056185 -0.000068976 -0.000077568 0.000012940 -0.000045326 0.000097890 0.000046210 -0.000110519 0.000074560 -0.000003823 -0.000015099 -0.000092099 -0.000039330 0.000049421 -0.000038604 0.000040292 0.000041216 0.000023846 -0.000052979 0.000054674 0.000031048 0.000038258 0.000040574 -0.000025667 -0.000045934 -0.000001312 0.000005541 0.000037464 0.000022006 0.000002222 -0.000459115 -0.000100777 0.000041678 -0.000004379 0.000032674 0.000023264 0.000000542 0.000016161 -0.000031722 0.000000437 0.000034278 -0.000025248 0.000006994 0.000015477 0.000030270 -0.000005433 0.000002733 0.000005206 0.000002788 0.000007113 -0.000005605 -0.000006198 0.000004766 -0.000006797 0.000004674 0.000005305 0.000006543 0.000006820 -0.000018396 -0.000001745 -0.000009642 -0.000010039 0.000000355 0.000087326 0.000001525 -0.000000968 248.05379999999985 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,15,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000262914 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H11Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.05379999999985 0 1 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,15,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2883.inp" -scrdir="/scratch/" chk=000262914-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 000262914 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 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000518 0.000116 0.018574 0.005044 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.229695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 829.6890176484 173 399 173 51 51 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.05379999999985 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,15,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.941355 0.000000 4.329403 1.511840 0.000000 3.336662 1.503435 2.573593 0.000000 5.167094 2.544565 1.419042 3.428410 0.000000 3.938344 2.536129 3.426584 1.418288 4.504506 0.000000 5.164256 2.544763 1.419034 3.432732 2.445913 3.788477 0.000000 3.944719 2.536148 3.423412 1.418304 3.778476 2.445420 4.505700 0.000000 6.508626 3.844110 2.458411 4.683591 1.413125 5.597004 2.824423 5.029291 0.000000 4.920741 3.834490 4.675659 2.456968 5.589730 1.412684 5.033480 2.823736 6.629484 0.000000 6.506378 3.844223 2.458360 4.686742 2.824311 5.038919 1.413156 5.596040 2.444928 6.167914 0.000000 4.925872 3.834500 4.673317 2.456977 5.023284 2.823745 5.593051 1.412676 6.157859 2.444506 6.630650 0.000000 7.088362 4.355295 2.843599 5.204123 2.450746 5.823966 2.450821 5.818432 1.414051 6.884189 1.414037 6.879476 0.000000 5.352452 4.345293 5.191611 2.842256 5.810196 2.450408 5.817352 2.450398 6.876586 1.413945 6.882623 1.413945 7.357741 0.000000 1.955151 1.355223 2.460181 2.533196 3.347001 3.425723 3.343440 3.428393 4.622120 4.719220 4.619536 4.721165 5.146044 5.253861 0.000000 4.991268 2.747493 2.178499 3.478779 1.095917 4.756968 3.438725 3.461621 2.179183 5.739181 3.920218 4.721869 3.443458 5.728399 3.398747 0.000000 4.044566 2.742590 3.485467 2.178740 4.765711 1.096010 3.481372 3.438636 5.756056 2.178358 4.748081 3.919726 5.752437 3.442873 3.452551 5.204684 0.000000 4.986070 2.747803 2.178479 3.486277 3.438717 3.476108 1.095914 4.762403 3.920328 4.737477 2.179280 5.747754 3.443555 5.741183 3.392547 4.343479 2.877286 0.000000 4.055563 2.742692 3.480036 2.178800 3.468452 3.438662 4.763229 1.096010 4.734654 3.919716 5.750714 2.178302 5.742608 3.442833 3.457293 2.859723 4.344066 5.206194 0.000000 7.258617 4.718915 3.448256 5.490913 2.175796 6.495813 3.920144 5.612729 1.095734 7.447192 3.439388 6.691140 2.180036 7.535891 5.437908 2.505532 6.750594 5.016042 5.155294 0.000000 5.640110 4.709786 5.483963 3.446840 6.489679 2.175263 5.618132 3.919480 7.448699 1.095761 6.703337 3.439087 7.545613 2.180001 5.532057 6.734858 2.504132 5.159255 5.015448 8.310151 0.000000 7.255070 4.719106 3.448212 5.495708 3.920040 5.625083 2.175802 6.496943 3.439384 6.705064 1.095743 7.451322 2.180007 7.545689 5.434038 5.015942 5.171523 2.505633 6.746882 4.347260 7.092452 0.000000 5.648079 4.709801 5.480408 3.446856 5.605805 3.919495 6.491369 2.175259 6.690154 3.439095 7.447587 1.095766 7.537955 2.180010 5.535012 5.141298 5.015465 6.742090 2.504050 7.074551 4.347156 8.312018 0.000000 8.166825 5.450962 3.939279 6.267723 3.443960 6.839782 3.443989 6.833889 2.181187 7.845376 2.181125 7.840204 1.095680 8.302548 6.218362 4.349028 6.743728 4.349074 6.733235 2.513698 8.462151 2.513576 8.453612 0.000000 6.301469 5.440974 6.253680 3.937970 6.823594 3.443650 6.831202 3.443634 7.834802 2.181207 7.841419 2.181198 8.300052 1.095714 6.331083 6.717018 4.348317 6.730633 4.348257 8.448914 2.513817 8.459826 2.513811 9.202694 0.000000 2.567963 2.165355 2.712381 3.543535 3.435763 4.409709 3.429289 4.411752 4.534795 5.750462 4.529885 5.752033 4.996991 6.320820 1.093390 3.562999 4.293509 3.551972 4.297284 5.313373 6.526031 5.305962 6.528495 6.005799 7.404492 0.000000 C14H11Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.05379999999985 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,15,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5343010 0.3159056 0.2315554 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= 6216 NPrTT= 31458 LenC2= 5842 LenP2D= 19978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 9.68D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -552.494784231957 -552.567543372380 -0.072759140422 -552.688846426501 -0.121303054121 -552.683756552657 0.005089873844 -552.691952411646 -0.008195858989 -552.692927950260 -0.000975538614 -552.692951379936 -0.000023429676 -552.692956590874 -0.000005210938 -552.692956718285 -0.000000127411 -552.692956736548 -0.000000018263 -552.692956739567 -0.000000003019 -552.692956739867 -0.000000000300 -552.692956739910 -0.000000000043 -552.692956739898 0.000000000012 -552.692956740 14 5.408431625925e+02 -2.936400341309e+03 1.013175204328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=116018500. IVT= 110749 IEndB= 110749 NGot= 402653184 MDV= 289268610 LenX= 289268610 LenY= 289238240 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652747 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=115915653. 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 7.68D-15 1.23D-09 XBig12= 3.26D+02 7.73D+00. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.68D-15 1.23D-09 XBig12= 5.09D+01 1.47D+00. 78 vectors produced by pass 2 Test12= 7.68D-15 1.23D-09 XBig12= 3.26D-01 9.15D-02. 78 vectors produced by pass 3 Test12= 7.68D-15 1.23D-09 XBig12= 1.94D-04 1.77D-03. 62 vectors produced by pass 4 Test12= 7.68D-15 1.23D-09 XBig12= 5.75D-08 3.74D-05. 9 vectors produced by pass 5 Test12= 7.68D-15 1.23D-09 XBig12= 9.92D-12 3.20D-07. 3 vectors produced by pass 6 Test12= 7.68D-15 1.23D-09 XBig12= 1.42D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 387 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.897 7.717 138.190 0.096 -0.229 141.711 330.104 11.449 236.947 0.301 -0.718 308.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1323.100S Wed Mar 7 02:49:52 2018 -9.95298 -9.93446 -9.92930 -9.92452 -9.91454 -9.91453 -9.91424 -9.91417 -9.91365 -9.91010 -9.91007 -9.90960 -9.90952 -9.90899 -0.79780 -0.77910 -0.76208 -0.72265 -0.68206 -0.67986 -0.67728 -0.64993 -0.56566 -0.55511 -0.54840 -0.54603 -0.50256 -0.47500 -0.45436 -0.42805 -0.41550 -0.41481 -0.40110 -0.39590 -0.38788 -0.38111 -0.37578 -0.35006 -0.33286 -0.32475 -0.31610 -0.31501 -0.30485 -0.29796 -0.29037 -0.24843 -0.23590 -0.23421 -0.22847 -0.22007 -0.21987 -0.05836 -0.05237 -0.03850 -0.03775 -0.03672 -0.02614 0.04907 0.05034 0.05525 0.08452 0.09096 0.09866 0.10296 0.12401 0.12969 0.13098 0.13267 0.13415 0.14292 0.14859 0.17077 0.17403 0.18472 0.19391 0.19939 0.21088 0.22219 0.23510 0.24631 0.25504 0.25724 0.27008 0.27977 0.28377 0.28382 0.29638 0.30119 0.31528 0.32753 0.33787 0.34347 0.35168 0.35652 0.35717 0.36182 0.36664 0.36862 0.37776 0.38443 0.38975 0.40005 0.40053 0.40918 0.41574 0.41729 0.42763 0.42840 0.43455 0.46187 0.46876 0.47349 0.47576 0.49102 0.49975 0.50656 0.51950 0.52631 0.54312 0.55066 0.58072 0.59876 0.61545 0.61567 0.61985 0.62743 0.63271 0.66569 0.67587 0.71003 0.71988 0.75255 0.75671 0.80602 0.84782 0.90116 0.90684 0.90861 0.91858 0.92383 0.92600 0.98199 0.99729 1.01516 1.03573 1.03723 1.11933 1.12888 1.13919 1.18212 1.18363 1.20567 1.23305 1.27834 1.31233 1.31898 1.47235 1.51826 7.06366 22.25913 22.40697 22.48460 22.54439 22.55052 22.55118 22.58377 22.63172 22.65524 22.67333 22.67929 22.68521 22.75950 22.79130 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br C C C C C C C C C C C C C C H H H H H H H H H H H 0.015875 0.236855 0.304268 0.288954 -0.368360 -0.361145 -0.368894 -0.360912 -0.221553 -0.223477 -0.221338 -0.223709 -0.236744 -0.237641 -0.603728 0.236111 0.229813 0.236420 0.229546 0.229033 0.227612 0.229017 0.227604 0.230843 0.229406 0.276145 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 Br C C C C C C C C C C C C C C 0.015875 0.236855 0.304268 0.288954 -0.132249 -0.131332 -0.132474 -0.131366 0.007480 0.004134 0.007679 0.003895 -0.005902 -0.008235 -0.327583 0.00000 -7.62395456e-01 4.22542127e-01 1.24637041e-03 1.96897198e+02 7.71658954e+00 1.38190334e+02 9.57503223e-02 -2.28583068e-01 1.41710506e+02 -49.6346 -37.5830 -9.4860 -8.6815 0.0002 0.0005 0.0006 10.5258 49.2333 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -49.3243 -37.4953 49.2332 66.7431 76.5011 180.7019 189.0209 226.4496 249.3323 281.0483 394.2698 398.6730 421.3912 470.8936 540.3221 598.8578 602.3800 612.6979 663.9451 674.5752 698.4413 704.8504 725.5836 751.6040 788.3719 797.1019 844.9536 851.5391 891.6228 920.8418 924.3554 969.4324 973.5842 987.6371 988.8943 992.7950 995.0670 1025.0290 1028.8012 1074.5325 1081.2584 1151.0592 1172.5109 1173.0106 1185.5469 1188.9557 1210.7471 1301.0542 1303.9635 1314.6839 1366.7488 1371.9738 1425.8895 1430.2488 1474.6742 1478.4279 1582.2761 1585.5388 1604.5141 1604.9785 1627.1646 3123.1299 3124.6129 3127.8877 3130.2102 3139.8067 3141.9309 3149.5202 3151.0990 3164.9378 3166.1182 3180.3930 3.6978 4.0995 6.1218 7.5848 5.1172 6.3794 3.7146 6.4327 4.5832 4.9116 2.8026 2.8381 5.1948 3.5462 5.0906 4.5063 6.1306 6.4625 5.3053 5.3011 1.7752 1.7604 3.6679 1.9192 2.2830 1.3362 1.2489 1.2431 2.3734 1.8030 1.5734 1.3911 1.3828 6.1199 6.1189 1.3152 1.3241 2.4082 2.0457 1.6062 1.5999 2.4443 1.0524 1.0520 1.1114 1.1137 1.6064 2.4724 1.3922 1.3467 6.1412 7.4814 2.1981 2.2220 2.2187 2.3905 5.9671 6.0727 6.4666 6.1890 9.0728 1.0844 1.0845 1.0876 1.0878 1.0923 1.0925 1.0968 1.0968 1.1018 1.1018 1.0956 0.0053 0.0034 0.0087 0.0199 0.0176 0.1227 0.0782 0.1944 0.1679 0.2286 0.2567 0.2658 0.5435 0.4633 0.8756 0.9522 1.3107 1.4294 1.3779 1.4213 0.5102 0.5153 1.1377 0.6388 0.8360 0.5002 0.5254 0.5311 1.1117 0.9008 0.7921 0.7703 0.7723 3.5171 3.5255 0.7638 0.7725 1.4908 1.2757 1.0926 1.1020 1.9081 0.8524 0.8529 0.9204 0.9275 1.3874 2.4658 1.3948 1.3714 6.7590 8.2970 2.6331 2.6781 2.8428 3.0785 8.8020 8.9947 9.8087 9.3931 14.1531 6.2320 6.2386 6.2695 6.2795 6.3447 6.3541 6.4103 6.4168 6.5025 6.5073 6.5290 0.0072 0.0108 0.4975 0.0022 0.0568 0.2644 0.2382 0.8657 0.5251 0.0879 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