Gaussian 09 GINC-KIMIK2132 CBGUSER 000040468 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 321.3933999999999 0 1 AuxInfo=1/0/N:15,11,17,13,16,7,9,14,12,6,10,8,2,5,4,3,1/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s7;s7;s4s8;s9;s5s10;s11;s12s13;s14s15;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27210.inp" -scrdir="/scratch/" chk=000040468.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 8 9 10 11 11 12 13 13 14 15 15 16 17 8 9 10 12 14 7 8 9 10 11 12 13 14 15 18 16 16 19 17 17 20 21 22 1.7409 1.7312 1.7393 1.7304 1.7302 1.4517 1.3972 1.397 1.395 1.3949 1.395 1.395 1.3949 1.3947 1.0876 1.3947 1.3947 1.0872 1.3949 1.395 1.086 1.0872 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 10 1 1 6 2 2 6 3 3 7 7 7 15 4 4 8 9 9 16 5 5 10 11 11 17 12 12 13 14 14 15 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 10 11 11 6 12 12 6 13 13 7 14 14 15 18 18 8 16 16 16 19 19 10 17 17 17 20 20 13 21 21 15 22 22 120.5399 119.7794 119.6807 122.2271 117.7672 120.0057 119.9306 119.9184 120.151 122.2057 117.6335 120.1608 119.7779 120.2258 119.9962 119.9951 121.1427 118.8622 122.6492 117.3452 120.0056 119.9998 120.9825 119.0177 122.5937 117.4114 119.9949 120.005 119.9985 119.9965 120.0022 121.0169 118.9809 120.0031 121.028 118.9689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 2 2 6 6 3 3 7 7 7 7 18 18 4 4 8 8 9 9 19 19 5 5 10 10 11 11 20 20 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 11 10 11 1 12 1 12 2 13 2 13 3 14 3 14 15 18 15 18 4 16 4 16 16 19 16 19 5 17 5 17 17 20 17 20 13 21 13 21 12 21 12 21 15 22 15 22 14 22 14 22 90.008 -90.0053 -89.9787 90.0081 0.0098 179.9929 179.9965 -0.0205 -0.0112 179.9971 -179.998 0.0103 -0.0571 179.9861 179.9565 -0.0003 -179.9924 0.0081 -0.0053 179.9951 -0.0107 -179.9932 -179.9937 0.0237 -179.9955 0.0104 -0.0034 -179.9976 0.1106 -179.951 -179.9328 0.0057 0.0057 -179.9942 -179.9948 0.0054 179.9998 0.003 -0.0168 179.9864 0.0066 -179.9965 -179.9991 -0.0023 179.9363 -0.0455 -0.0053 -179.9872 -0.0003 179.9819 179.9995 -0.0183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 8778 NPrTT= 41983 LenC2= 7390 LenP2D= 22890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.34D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01405 0.01898 0.01919 0.02131 0.02140 0.02143 0.02150 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.15109 0.16000 0.16000 0.16001 0.16039 0.16723 0.22134 0.22494 0.23586 0.24856 0.24934 0.24998 0.25000 0.25000 0.25000 0.25007 0.25084 0.25184 0.27608 0.31451 0.31917 0.32475 0.32555 0.35095 0.35139 0.35142 0.35158 0.35289 0.38005 0.42410 0.42466 0.42514 0.42569 0.45878 0.46256 0.46401 0.46469 0.46474 0.46490 0.46576 0.50097 RFO step: Lambda=-5.15096858D-06. 1 2 3 0.00103037 0.00000121 0.00000000 0.00000080 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.41633 3.42968 3.42053 3.41701 3.42207 2.83396 2.68536 2.67811 2.67884 2.67633 2.66965 2.66070 2.66905 2.66534 2.06816 2.66282 2.66252 2.06527 2.66381 2.66664 2.06784 2.06646 2.06727 2.11608 2.12408 2.04288 2.11817 2.09139 2.07362 2.07319 2.09540 2.11459 2.08397 2.06109 2.13811 2.08090 2.10260 2.09968 2.10720 2.07387 2.10211 2.11583 2.06854 2.09881 2.08105 2.09988 2.10226 2.11157 2.06772 2.10390 2.09791 2.09818 2.08710 2.09093 2.08947 2.10279 2.08406 2.08448 2.11464 1.58050 -1.56499 -1.57985 1.55784 -0.02095 3.12625 3.13857 0.00258 0.01967 -3.12773 -3.13993 -0.00415 -0.00443 3.13845 3.14103 0.00072 -3.13831 0.00418 -0.00052 -3.14122 0.00608 -3.13593 -3.14120 -0.00002 3.13893 -0.00068 0.00307 -3.13654 0.00034 -3.14077 3.14063 -0.00048 0.00007 -3.14146 3.14076 -0.00078 3.14002 -0.00265 -0.00116 3.13935 -0.00031 -3.14082 3.13930 -0.00121 -3.14109 0.00031 0.00003 3.14143 0.00017 -3.14123 -3.14148 0.00031 -0.00031 0.00055 -0.00045 -0.00007 -0.00003 -0.00088 0.00010 -0.00025 -0.00003 -0.00006 -0.00041 -0.00025 -0.00046 -0.00010 -0.00005 -0.00005 0.00012 -0.00008 -0.00010 -0.00002 -0.00004 -0.00009 -0.00009 0.00011 0.00013 -0.00024 0.00018 -0.00012 -0.00006 -0.00003 0.00001 0.00002 -0.00002 -0.00032 0.00034 0.00003 -0.00004 0.00000 0.00001 0.00011 -0.00012 0.00008 -0.00029 0.00020 -0.00015 0.00009 0.00005 0.00008 -0.00025 0.00017 0.00000 -0.00003 0.00003 -0.00017 0.00015 0.00003 -0.00012 0.00018 -0.00006 -0.00002 -0.00001 0.00001 0.00003 0.00004 0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00107 0.00214 0.00101 0.00129 0.00152 -0.00077 -0.00006 -0.00038 -0.00022 -0.00004 -0.00055 -0.00053 -0.00060 -0.00035 -0.00009 -0.00031 0.00022 -0.00020 -0.00024 -0.00004 -0.00007 -0.00014 -0.00018 0.00041 0.00063 -0.00105 -0.00009 0.00025 -0.00016 -0.00028 0.00012 0.00017 -0.00070 -0.00057 0.00127 -0.00019 0.00029 -0.00010 0.00009 -0.00021 0.00013 -0.00016 -0.00048 0.00064 -0.00050 -0.00007 0.00057 -0.00003 -0.00048 0.00051 0.00013 -0.00010 -0.00003 -0.00053 -0.00002 0.00055 -0.00048 0.00005 0.00042 -0.00003 0.00015 -0.00012 0.00006 0.00009 0.00002 0.00016 0.00009 -0.00014 -0.00007 -0.00021 -0.00015 0.00024 0.00026 0.00006 0.00008 -0.00025 -0.00018 -0.00007 0.00000 0.00006 -0.00013 0.00013 -0.00006 0.00022 0.00013 0.00016 0.00007 0.00003 -0.00007 0.00001 -0.00009 0.00007 -0.00001 0.00000 -0.00008 -0.00011 -0.00013 0.00007 0.00005 -0.00012 -0.00009 -0.00002 0.00000 -0.00001 -0.00001 0.00009 0.00009 -0.00007 -0.00007 0.00000 0.00000 -0.00157 0.00076 -0.00198 -0.00080 -0.00081 -0.00182 0.00034 -0.00027 0.00016 -0.00003 -0.00055 -0.00015 -0.00065 0.00010 -0.00005 0.00017 0.00021 -0.00007 -0.00002 0.00007 -0.00004 -0.00015 -0.00012 0.00025 0.00029 -0.00051 0.00083 -0.00061 -0.00021 0.00005 0.00000 -0.00005 0.00026 -0.00101 0.00075 0.00031 -0.00034 0.00004 0.00011 0.00073 -0.00084 0.00039 -0.00089 0.00051 -0.00032 0.00048 -0.00016 0.00031 -0.00068 0.00037 -0.00001 -0.00016 0.00016 -0.00037 0.00073 -0.00036 -0.00030 0.00098 -0.00069 -0.00134 -0.00056 0.00056 0.00134 0.00172 0.00190 -0.00010 0.00008 -0.00192 -0.00180 -0.00008 0.00003 0.00063 0.00050 -0.00015 -0.00028 -0.00044 -0.00089 0.00033 -0.00013 -0.00037 0.00030 -0.00055 0.00012 -0.00022 0.00012 -0.00033 0.00000 -0.00010 0.00013 0.00004 0.00026 -0.00035 -0.00017 0.00011 0.00029 0.00023 0.00040 -0.00042 -0.00025 0.00052 0.00035 0.00019 0.00002 -0.00006 0.00008 -0.00028 -0.00014 0.00032 0.00018 0.00015 0.00001 -0.00050 0.00290 -0.00097 0.00049 0.00071 -0.00259 0.00028 -0.00065 -0.00006 -0.00007 -0.00110 -0.00069 -0.00125 -0.00025 -0.00013 -0.00013 0.00043 -0.00027 -0.00026 0.00003 -0.00011 -0.00029 -0.00030 0.00066 0.00092 -0.00156 0.00074 -0.00037 -0.00037 -0.00024 0.00012 0.00012 -0.00044 -0.00158 0.00202 0.00011 -0.00005 -0.00006 0.00020 0.00051 -0.00071 0.00023 -0.00137 0.00114 -0.00082 0.00041 0.00041 0.00028 -0.00116 0.00088 0.00012 -0.00025 0.00013 -0.00091 0.00071 0.00019 -0.00077 0.00104 -0.00027 -0.00137 -0.00041 0.00044 0.00141 0.00181 0.00192 0.00006 0.00017 -0.00205 -0.00188 -0.00029 -0.00012 0.00086 0.00076 -0.00009 -0.00020 -0.00069 -0.00107 0.00025 -0.00013 -0.00031 0.00017 -0.00043 0.00006 0.00001 0.00025 -0.00017 0.00007 -0.00007 0.00006 0.00004 0.00017 -0.00028 -0.00018 0.00010 0.00021 0.00012 0.00026 -0.00035 -0.00021 0.00041 0.00026 0.00017 0.00002 -0.00007 0.00007 -0.00019 -0.00005 0.00025 0.00011 0.00015 0.00000 3.41583 3.43258 3.41956 3.41749 3.42278 2.83137 2.68564 2.67746 2.67879 2.67626 2.66855 2.66001 2.66780 2.66509 2.06803 2.66268 2.66294 2.06500 2.66355 2.66667 2.06773 2.06618 2.06697 2.11674 2.12501 2.04132 2.11891 2.09102 2.07324 2.07295 2.09551 2.11471 2.08353 2.05951 2.14013 2.08102 2.10255 2.09962 2.10740 2.07438 2.10140 2.11605 2.06718 2.09996 2.08023 2.10029 2.10267 2.11185 2.06656 2.10478 2.09803 2.09792 2.08723 2.09002 2.09019 2.10298 2.08329 2.08551 2.11438 1.57913 -1.56540 -1.57941 1.55925 -0.01914 3.12818 3.13862 0.00275 0.01762 -3.12961 -3.14023 -0.00426 -0.00356 3.13921 3.14094 0.00052 -3.13900 0.00311 -0.00026 -3.14134 0.00577 -3.13576 3.14156 0.00004 3.13894 -0.00044 0.00290 -3.13647 0.00027 -3.14071 3.14067 -0.00031 -0.00021 3.14155 3.14086 -0.00057 3.14014 -0.00238 -0.00151 3.13915 0.00009 -3.14056 3.13947 -0.00119 -3.14117 0.00038 -0.00017 3.14138 0.00042 -3.14112 -3.14133 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000876 0.000156 0.003711 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.211133e-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 1 2 3 4 5 6 6 6 7 7 8 9 10 11 11 12 13 13 14 15 15 16 17 8 9 10 12 14 7 8 9 10 11 12 13 14 15 18 16 16 19 17 17 20 21 22 1.8078 1.8149 1.8101 1.8082 1.8109 1.4997 1.421 1.4172 1.4176 1.4163 1.4127 1.408 1.4124 1.4104 1.0944 1.4091 1.4089 1.0929 1.4096 1.4111 1.0943 1.0935 1.094 -DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 8 6 6 10 1 1 6 2 2 6 3 3 7 7 7 15 4 4 8 9 9 16 5 5 10 11 11 17 12 12 13 14 14 15 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 10 11 11 6 12 12 6 13 13 7 14 14 15 18 18 8 16 16 16 19 19 10 17 17 17 20 20 13 21 21 15 22 22 121.2422 121.701 117.0485 121.3623 119.8279 118.8095 118.7851 120.0573 121.1568 119.4029 118.0917 122.5046 119.227 120.4701 120.3028 120.7339 118.8239 120.4422 121.228 118.5188 120.2532 119.2353 120.3141 120.4504 120.9842 118.4714 120.5444 120.2014 120.2167 119.5819 119.8012 119.7181 120.4807 119.408 119.4318 121.1602 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 2 2 6 6 3 3 7 7 7 7 18 18 4 4 8 8 9 9 19 19 5 5 10 10 11 11 20 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 10 11 10 11 1 12 1 12 2 13 2 13 3 14 3 14 15 18 15 18 4 16 4 16 16 19 16 19 5 17 5 17 17 20 17 20 13 21 13 21 12 21 12 21 15 22 15 22 14 22 14 90.5559 -89.6676 -90.5189 89.2576 -1.2002 179.1212 179.8266 0.148 1.127 -179.2057 -179.9048 -0.2375 -0.2536 179.8199 179.9676 0.0412 -179.8119 0.2394 -0.0297 -179.9784 0.3482 -179.6758 180.0228 -0.0012 179.8474 -0.0391 0.176 -179.7105 0.0193 -179.9531 179.9449 -0.0276 0.0043 180.0076 179.9521 -0.0445 179.9101 -0.1516 -0.0666 179.8717 -0.018 -179.9558 179.8684 -0.0694 -179.9715 0.0178 0.0016 179.9909 0.01 -179.9791 -179.9933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.3933999999999 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9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22401 0.97486 1.00915 1.09398 0.92204 1.80119 1.78518 1.80183 0.22688 0.22823 0.22727 0.91017 0.70555 0.91286 0.86860 0.57590 0.93426 0.74382 1.22403 0.97466 1.00936 1.09128 0.92517 1.79727 1.78903 1.80225 0.22718 0.22789 0.22729 0.86009 0.75516 0.91773 0.80424 0.64805 0.94610 0.74383 1.22402 0.97477 1.00926 1.09218 0.92298 1.80139 1.80221 1.78473 0.22691 0.22726 0.22827 0.91222 0.91750 0.69981 0.87871 0.94278 0.56817 0.74382 1.22403 0.97460 1.00960 1.09171 0.91970 1.79416 1.79206 1.80233 0.22757 0.22759 0.22748 0.81959 0.79407 0.91683 0.74514 0.70035 0.95453 0.74382 1.22403 0.97458 1.00962 1.09135 0.91984 1.79348 1.80191 1.79319 0.22764 0.22751 0.22750 0.81077 0.91145 0.80838 0.73558 0.94752 0.72447 1.17423 0.81373 0.75124 0.32940 0.92231 0.90594 0.82075 -0.13532 -0.35673 0.20082 1.17424 0.81377 0.75103 0.36577 0.90780 0.81444 0.92585 -0.17231 0.21554 -0.21716 1.17432 0.81376 0.73570 0.71503 0.92225 0.82368 0.85889 -0.00490 0.01241 0.24421 1.17434 0.81379 0.74230 0.69939 0.90426 0.85190 0.84775 0.10003 -0.00911 0.25366 1.17432 0.81375 0.73609 0.71932 0.92693 0.86213 0.81674 -0.00248 0.23986 0.01907 1.17435 0.81397 0.75485 0.52491 0.93448 0.77121 0.92652 0.10462 0.22429 0.11862 1.17432 0.81388 0.74324 0.62928 0.88296 0.86998 0.85765 -0.06388 0.01288 0.23686 1.17434 0.81404 0.75365 0.49801 0.90391 0.95165 0.77899 -0.03903 0.15466 0.21861 1.17433 0.81387 0.74432 0.62887 0.87828 0.85073 0.87922 -0.07343 0.23632 -0.00642 1.17437 0.81412 0.75667 0.50712 0.92057 0.76226 0.94485 -0.02840 0.22830 0.13309 1.17435 0.81404 0.75377 0.52230 0.95401 0.90061 0.77760 0.16081 -0.05871 0.21645 1.17435 0.81403 0.75391 0.52307 0.95443 0.77596 0.90097 0.16012 0.21939 -0.04238 0.51696 0.22303 0.51399 0.22101 0.51851 0.23773 0.51329 0.22039 0.51433 0.22291 0.6992 1.4003 -2.2929 2.7762 -121.5619 -133.6940 -128.2943 6.9270 7.8018 0.7062 6.2882 -5.8439 -0.4443 6.9270 7.8018 0.7062 7.8207 43.8182 -86.3342 8.5061 35.9634 -39.8708 -11.4151 12.9132 -18.7462 0.6610 -4780.5733 -1766.6483 -1014.4179 234.3134 280.2403 151.3439 16.7247 200.4696 4.2442 -1125.1119 -1001.6307 -494.7253 19.4513 57.0293 43.5723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.3933999999999 AuxInfo=1/0/N:15,11,17,13,16,7,9,14,12,6,10,8,2,5,4,3,1/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s7;s7;s4s8;s9;s5s10;s11;s12s13;s14s15;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.575845 0.000000 4.102241 4.131111 0.000000 3.255724 6.419208 5.940318 0.000000 5.904453 5.934312 3.262522 8.634223 0.000000 2.785984 2.797829 3.096369 4.141221 5.352617 0.000000 3.084357 3.111407 2.791348 5.353947 4.131756 1.499665 0.000000 1.807844 4.102742 3.693703 2.813196 6.126644 1.421030 2.545370 0.000000 4.089441 1.814906 3.698963 4.604891 6.130207 1.417197 2.547763 2.420615 0.000000 3.670952 3.700597 1.810068 6.128368 2.812043 2.543890 1.417583 3.437638 3.440754 0.000000 3.666076 3.687940 4.106002 6.086825 4.623483 2.523413 1.416252 3.408605 3.408891 2.439321 0.000000 2.796866 4.611552 4.650787 1.808201 7.398296 2.468278 3.845623 1.412716 2.796917 4.717675 4.676872 0.000000 4.628924 2.771794 4.658243 4.091543 7.401167 2.476967 3.852312 2.821094 1.407981 4.722869 4.681027 2.438051 0.000000 4.613026 4.642339 2.804285 7.385923 1.810883 3.836961 2.454570 4.707285 4.709903 1.412401 2.812810 6.048657 6.051840 0.000000 4.610430 4.633238 4.630409 7.351480 4.093285 3.824716 2.456988 4.686958 4.687385 2.820347 1.410437 6.017101 6.019361 2.435525 0.000000 4.112018 4.088871 5.066706 2.772756 7.960608 2.857869 4.357447 2.446878 2.430075 5.245671 5.199982 1.409102 1.408943 6.620933 6.584746 0.000000 5.023409 5.049969 4.120406 7.930654 2.774918 4.343620 2.844070 5.225696 5.227216 2.450626 2.446019 6.606835 6.608916 1.409629 1.411124 7.201022 0.000000 3.824029 3.840404 4.958813 5.867563 5.717907 2.711502 2.167507 3.426522 3.426020 3.427167 1.094424 4.511368 4.516081 3.907213 2.179748 4.969947 3.440013 0.000000 5.721768 2.890037 5.387587 4.949944 8.099267 3.461002 4.722110 3.913941 2.174899 5.528640 5.487387 3.432060 1.092892 6.811629 6.778112 2.177218 7.360834 5.289223 0.000000 5.344806 5.364091 5.724661 8.046303 4.945883 4.699506 3.447753 5.495478 5.495172 3.914598 2.177199 6.776154 6.777491 3.426179 1.094252 7.335241 2.170997 2.515655 7.497218 0.000000 4.966894 4.949854 6.011200 2.886169 8.998103 3.951356 5.450934 3.435156 3.426764 6.315490 6.267032 2.170048 2.178066 7.700175 7.660176 1.093526 8.294454 5.972294 2.517503 8.382922 0.000000 5.965466 5.991446 4.972036 8.964902 2.882216 5.437521 3.937921 6.294982 6.296514 3.436192 3.444232 7.685038 7.686351 2.167784 2.187584 8.294970 1.093952 4.354423 8.411706 2.517415 9.388405 0.000000 0.4392428 0.1965166 0.1710873 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= 205 205 205 205 205 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 8778 NPrTT= 41983 LenC2= 7335 LenP2D= 22620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.00D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 205 205 205 205 205 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2759.20264441040 -2759.21802986807 -0.015385457672 -2759.43710130392 -0.219071435846 -2759.42052797087 0.016573333051 -2759.48753392508 -0.067005954211 -2759.49925285752 -0.011718932438 -2759.49950209608 -0.000249238562 -2759.49953086353 -0.000028767448 -2759.49953486686 -0.000004003330 -2759.49976641367 -0.000231546815 -2759.49976661923 -0.000000205557 -2759.49976643184 0.000000187392 -2759.49976689217 -0.000000460334 -2759.49976690474 -0.000000012565 -2759.49976690541 -0.000000000671 -2759.49976690545 -0.000000000044 -2759.49976690541 0.000000000040 -2759.49976690544 -0.000000000029 -2759.49976691 18 2.751987128440e+03 -1.012470341318e+04 2.817590504649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063899. IVT= 166874 IEndB= 166874 NGot= 4160749568 MDV= 3865082490 LenX= 3865082490 LenY= 3865033649 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.75093117e-01 5.50922929e-01 -9.02113373e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.012180322 -0.027759205 -0.003606987 -0.024694335 0.028446514 -0.000767293 0.011886315 -0.000384840 0.030672187 0.022230194 -0.030667428 0.000484779 -0.023308729 -0.005072091 0.029858568 0.000557196 0.004705049 0.005280323 -0.005863924 -0.001751546 -0.008609612 0.010936311 0.010915803 0.001880335 0.024671841 -0.014717559 0.001613214 -0.007473045 -0.000300170 -0.009826978 -0.003489943 0.000429055 -0.012083346 -0.003400667 0.016285530 0.000738664 0.008778404 0.007381326 0.001552878 0.005312269 0.002052451 -0.018500112 -0.002584010 0.000241898 -0.008119368 0.003965996 0.008165164 0.001297899 -0.007651358 -0.000479222 -0.009472871 0.005770147 0.000759500 -0.000905451 0.000003059 0.004737385 0.000443926 -0.002692173 -0.000030351 -0.005111742 0.004533401 -0.002052539 0.000507542 -0.005306628 -0.000904724 0.002673444 0.030672187 0.011752044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2759.51846437499 -2759.51851255339 -0.000048178408 -2759.51850158441 0.000010968981 -2759.51851821046 -0.000016626043 -2759.51851869193 -0.000000481476 -2759.51851877684 -0.000000084910 -2759.51851878184 -0.000000004993 -2759.51851878255 -0.000000000717 -2759.51851878259 -0.000000000038 -2759.51851878263 -0.000000000035 -2759.51851878 10 2.750716539130e+03 -1.004413818668e+04 2.778096444238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063899. IVT= 166874 IEndB= 166874 NGot= 4160749568 MDV= 3865082490 LenX= 3865082490 LenY= 3865033649 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1.385427 1.438236 5.844651 5.847877 5.854432 5.858974 5.872140 5.876395 5.884261 5.887733 5.888633 5.894953 5.903624 5.908520 5.920985 5.953628 5.972780 8.727131 8.746594 8.838215 8.909534 8.922362 22.197459 22.399817 22.512170 22.516859 22.542501 22.583116 22.619655 22.632811 22.647122 22.654079 22.753341 22.761749 217.624723 217.645817 217.746096 217.826349 217.835409 137.016820 137.016857 137.016839 137.016831 137.016859 15.955088 15.955569 15.955307 15.954975 15.955633 15.953638 15.953981 15.954663 15.954531 15.954785 15.954480 15.955743 21.398399 21.398272 21.398240 21.398393 21.398233 20.478722 20.478660 20.478920 20.478831 20.478700 20.497739 20.498429 20.497866 20.498233 20.497587 20.497947 20.497774 20.498250 20.497776 20.498156 1.803375 1.958270 2.421972 2.585007 2.801771 2.188205 2.539853 2.090882 1.960881 2.146863 2.324156 1.588752 1.781738 1.748701 1.794856 1.525986 1.360957 1.511002 1.379017 1.773335 1.915007 1.987465 1.748999 1.788317 1.169124 1.241893 1.568633 1.909494 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-0.08049 -0.00770 -0.06497 0.03778 -0.05266 -0.00318 -0.05944 0.00166 -0.00884 0.02221 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97508 1.00941 1.09582 0.92406 1.80082 1.78432 1.80196 0.22710 0.22864 0.22747 0.90310 0.69010 0.91206 0.87967 0.60080 0.94699 0.74384 1.22400 0.97489 1.00977 1.09206 0.92962 1.79607 1.78885 1.80238 0.22760 0.22830 0.22755 0.84074 0.74766 0.91615 0.81556 0.68584 0.96201 0.74385 1.22400 0.97502 1.00949 1.09433 0.92404 1.80101 1.80236 1.78381 0.22715 0.22746 0.22872 0.90475 0.91697 0.68311 0.88987 0.95539 0.59622 0.74384 1.22400 0.97488 1.00985 1.09375 0.92237 1.79427 1.79045 1.80253 0.22786 0.22807 0.22767 0.81714 0.76897 0.91695 0.77679 0.71050 0.96716 0.74384 1.22400 0.97484 1.00992 1.09287 0.92309 1.79368 1.80206 1.79155 0.22795 0.22774 0.22800 0.80921 0.91055 0.78277 0.77153 0.96154 0.73389 1.17432 0.81381 0.74943 0.39410 0.90255 0.89027 0.81240 -0.12121 -0.33759 0.21363 1.17433 0.81385 0.74944 0.41582 0.88295 0.80807 0.91247 -0.16211 0.22282 -0.22454 1.17445 0.81379 0.73574 0.74624 0.90644 0.79464 0.84356 -0.03621 0.02248 0.24403 1.17448 0.81381 0.74171 0.73446 0.88312 0.81926 0.83493 0.06907 -0.00810 0.24952 1.17444 0.81378 0.73575 0.74855 0.91020 0.84745 0.78737 -0.02714 0.23908 0.02486 1.17439 0.81400 0.75501 0.54598 0.92733 0.76521 0.91722 0.09841 0.22705 0.11941 1.17443 0.81393 0.74077 0.65915 0.86102 0.84357 0.84723 -0.07087 0.00272 0.23700 1.17437 0.81408 0.75417 0.51156 0.89333 0.94839 0.77804 -0.02275 0.14587 0.22148 1.17445 0.81391 0.74253 0.66023 0.85572 0.83934 0.85157 -0.07975 0.23774 -0.01714 1.17440 0.81416 0.75666 0.51697 0.90985 0.76087 0.93846 -0.01978 0.23146 0.12914 1.17438 0.81408 0.75458 0.53847 0.95136 0.89001 0.77300 0.15937 -0.05716 0.21950 1.17439 0.81407 0.75480 0.53926 0.95131 0.77076 0.88991 0.15550 0.22255 -0.03877 0.51311 0.23249 0.50946 0.22350 0.51372 0.24504 0.50922 0.22397 0.51018 0.22734 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.024759 -0.012890 0.012474 0.002944 -0.009021 0.508283 0.406892 -0.245147 -0.312242 -0.254342 -0.344009 -0.108971 -0.218536 -0.078596 -0.212197 -0.217583 -0.233786 0.254404 0.267033 0.241233 0.266811 0.262489 0.00000 3.40432963e-01 6.07599543e-01 -1.02738133e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8653 1.5444 -2.6113 3.1548 -120.8648 -135.0066 -128.8855 7.8667 9.1488 0.8812 7.3875 -6.7543 -0.6332 7.8667 9.1488 0.8812 8.8570 45.4102 -91.1225 9.0577 40.1129 -43.8681 -12.7568 13.7532 -19.7269 0.7963 -4976.4846 -1850.6017 -1058.4299 257.9760 302.0760 161.9202 21.0576 205.3266 6.8975 -1175.2108 -1046.3979 -519.0150 23.3426 58.6931 47.5269 0 -2759.5185188 6.939E-9 3.282E-4 5.4924361,-5.0216833,-0.4707528,5.8486657,6.8019232,0.655177 C01 [X(C12H5Cl5)] 0.340433 0.6075995 -1.0273813 @ 0.000103014 0.000293004 0.000026821 -0.000249986 0.000492766 -0.000017638 -0.000175090 0.000013669 -0.000413276 0.000033568 0.000114554 0.000026792 -0.000054193 0.000009061 -0.000082016 -0.001142377 0.000211108 -0.000403684 0.000784792 0.000152931 0.000366504 0.000472983 -0.000274263 0.000076350 0.000697965 -0.001135260 0.000045951 -0.000315779 -0.000079780 0.000277160 0.000088675 -0.000038473 0.000091905 -0.000706738 0.000024882 -0.000108989 -0.000354916 0.000470067 -0.000013776 0.000721389 0.000115436 -0.000029681 0.000059896 0.000020833 -0.000026169 0.000426177 -0.000311068 0.000050890 -0.000321320 -0.000068709 0.000259086 -0.000113529 0.000000500 -0.000035395 -0.000004153 -0.000082331 -0.000013699 0.000038275 0.000004897 0.000028615 -0.000093956 0.000040011 -0.000010608 0.000105301 0.000026164 -0.000095141 321.3933999999999 AuxInfo=1/0/N:15,11,17,13,16,7,9,14,12,6,10,8,2,5,4,3,1/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s7;s7;s4s8;s9;s5s10;s11;s12s13;s14s15;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000040468 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H5Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 321.3933999999999 0 1 AuxInfo=1/0/N:15,11,17,13,16,7,9,14,12,6,10,8,2,5,4,3,1/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s7;s7;s4s8;s9;s5s10;s11;s12s13;s14s15;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7419.inp" -scrdir="/scratch/" chk=000040468-Freq.chk nprocshared=8 mem=31GB #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 000040468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001146 0.000331 0.021536 0.007233 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.696244e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1755.8066207091 220 488 220 81 81 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 22 22 22 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 0 321.3933999999999 AuxInfo=1/0/N:15,11,17,13,16,7,9,14,12,6,10,8,2,5,4,3,1/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s7;s7;s4s8;s9;s5s10;s11;s12s13;s14s15;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.575845 0.000000 4.102241 4.131112 0.000000 3.255724 6.419208 5.940318 0.000000 5.904453 5.934313 3.262522 8.634223 0.000000 2.785983 2.797830 3.096369 4.141221 5.352617 0.000000 3.084357 3.111408 2.791349 5.353947 4.131757 1.499665 0.000000 1.807844 4.102742 3.693704 2.813196 6.126644 1.421029 2.545370 0.000000 4.089441 1.814907 3.698963 4.604891 6.130207 1.417197 2.547764 2.420615 0.000000 3.670953 3.700597 1.810069 6.128369 2.812043 2.543890 1.417583 3.437638 3.440754 0.000000 3.666076 3.687940 4.106003 6.086824 4.623483 2.523413 1.416252 3.408604 3.408891 2.439321 0.000000 2.796866 4.611552 4.650786 1.808202 7.398295 2.468277 3.845622 1.412716 2.796916 4.717674 4.676871 0.000000 4.628924 2.771794 4.658244 4.091543 7.401168 2.476967 3.852313 2.821094 1.407981 4.722869 4.681027 2.438051 0.000000 4.613026 4.642340 2.804286 7.385923 1.810883 3.836961 2.454570 4.707285 4.709903 1.412402 2.812810 6.048657 6.051841 0.000000 4.610430 4.633238 4.630410 7.351480 4.093285 3.824716 2.456988 4.686958 4.687385 2.820347 1.410438 6.017101 6.019361 2.435525 0.000000 4.112018 4.088871 5.066706 2.772756 7.960609 2.857869 4.357447 2.446878 2.430075 5.245671 5.199982 1.409102 1.408944 6.620933 6.584746 0.000000 5.023409 5.049969 4.120406 7.930653 2.774918 4.343620 2.844069 5.225696 5.227216 2.450625 2.446020 6.606834 6.608915 1.409628 1.411124 7.201021 0.000000 3.824028 3.840405 4.958814 5.867563 5.717907 2.711502 2.167506 3.426521 3.426020 3.427167 1.094424 4.511367 4.516081 3.907213 2.179748 4.969947 3.440013 0.000000 5.721768 2.890036 5.387587 4.949944 8.099267 3.461002 4.722110 3.913940 2.174898 5.528640 5.487387 3.432061 1.092892 6.811629 6.778111 2.177219 7.360833 5.289223 0.000000 5.344805 5.364092 5.724661 8.046303 4.945883 4.699506 3.447752 5.495478 5.495172 3.914598 2.177199 6.776153 6.777490 3.426178 1.094251 7.335242 2.170997 2.515655 7.497217 0.000000 4.966895 4.949853 6.011200 2.886170 8.998103 3.951355 5.450935 3.435156 3.426764 6.315490 6.267032 2.170048 2.178066 7.700176 7.660176 1.093526 8.294454 5.972294 2.517503 8.382921 0.000000 5.965466 5.991446 4.972036 8.964902 2.882216 5.437521 3.937921 6.294982 6.296514 3.436192 3.444232 7.685037 7.686351 2.167783 2.187585 8.294970 1.093952 4.354423 8.411706 2.517414 9.388406 0.000000 C12H5Cl5 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 0 321.3933999999999 AuxInfo=1/0/N:15,11,17,13,16,7,9,14,12,6,10,8,2,5,4,3,1/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s7;s7;s4s8;s9;s5s10;s11;s12s13;s14s15;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4392427 0.1965166 0.1710872 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= 8778 NPrTT= 41983 LenC2= 7335 LenP2D= 22620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.00D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 205 205 205 205 205 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2759.26486763430 -2759.26288235190 0.001985282406 -2759.45236352424 -0.189481172344 -2759.42716068198 0.025202842256 -2759.50188007065 -0.074719388665 -2759.51784023396 -0.015960163312 -2759.51829376224 -0.000453528281 -2759.51835686201 -0.000063099769 -2759.51836589741 -0.000009035397 -2759.51849939476 -0.000133497346 -2759.51849939609 -0.000000001332 -2759.51849932666 0.000000069427 -2759.51849987791 -0.000000551252 -2759.51849990024 -0.000000022327 -2759.51849990165 -0.000000001410 -2759.51849990178 -0.000000000130 -2759.51849990181 -0.000000000029 -2759.51849990180 0.000000000011 -2759.51849990 18 2.750716327372e+03 -1.004413723355e+04 2.778095785562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064251. IVT= 167226 IEndB= 167226 NGot= 4160749568 MDV= 3865082138 LenX= 3865082138 LenY= 3865033297 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300904016. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.63D-14 1.45D-09 XBig12= 4.05D+02 8.88D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.63D-14 1.45D-09 XBig12= 5.87D+01 1.11D+00. 66 vectors produced by pass 2 Test12= 1.63D-14 1.45D-09 XBig12= 5.44D-01 1.20D-01. 66 vectors produced by pass 3 Test12= 1.63D-14 1.45D-09 XBig12= 1.35D-03 4.50D-03. 64 vectors produced by pass 4 Test12= 1.63D-14 1.45D-09 XBig12= 5.65D-07 8.21D-05. 20 vectors produced by pass 5 Test12= 1.63D-14 1.45D-09 XBig12= 9.52D-11 8.54D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.45D-09 XBig12= 1.95D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 351 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.323 -0.025 156.046 12.673 -1.584 138.962 388.985 2.461 302.645 24.407 -3.491 275.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1073.300S Sun May 7 04:39:45 2017 -100.72602 -100.72480 -100.72309 -100.71963 -100.71780 -10.00170 -9.99697 -9.99554 -9.99210 -9.98969 -9.96905 -9.95873 -9.95116 -9.94796 -9.94039 -9.93631 -9.93554 -9.20487 -9.20370 -9.20204 -9.19849 -9.19673 -7.03111 -7.02992 -7.02800 -7.02463 -7.02288 -7.01693 -7.01600 -7.01563 -7.01498 -7.01409 -7.01346 -7.01052 -7.00975 -7.00869 -7.00805 -0.86258 -0.84344 -0.81918 -0.79960 -0.78849 -0.77857 -0.76630 -0.72993 -0.68827 -0.68181 -0.67584 -0.60752 -0.56910 -0.56411 -0.55549 -0.49401 -0.47480 -0.47414 -0.45686 -0.44125 -0.42490 -0.41364 -0.41088 -0.40535 -0.39293 -0.38214 -0.37485 -0.36358 -0.34993 -0.34685 -0.34017 -0.31627 -0.30843 -0.30505 -0.29902 -0.29159 -0.28733 -0.28597 -0.27755 -0.27205 -0.25138 -0.24437 -0.23486 -0.23310 -0.07993 -0.07456 -0.07215 -0.06630 -0.06331 -0.04976 -0.02925 0.00755 0.00778 0.05817 0.06608 0.09969 0.11030 0.11768 0.12615 0.13095 0.16677 0.17332 0.18519 0.19341 0.19370 0.19824 0.22747 0.23549 0.25353 0.25484 0.26012 0.29415 0.30001 0.30372 0.31043 0.32571 0.32858 0.33189 0.33706 0.34682 0.35031 0.35770 0.36033 0.36351 0.36764 0.37301 0.37560 0.38444 0.39792 0.40308 0.40761 0.42085 0.42822 0.44505 0.44892 0.46385 0.48627 0.49106 0.49961 0.51901 0.52148 0.53403 0.54651 0.56073 0.58077 0.59157 0.59972 0.62498 0.64161 0.65029 0.66998 0.67479 0.67783 0.69544 0.69789 0.72036 0.73356 0.73596 0.73864 0.74621 0.75506 0.77367 0.82407 0.84620 0.85831 0.86483 0.89124 0.89847 0.91365 0.92887 0.93922 0.97221 1.01036 1.02268 1.03347 1.04454 1.12724 1.14069 1.15699 1.18126 1.18678 1.22195 1.23591 1.24434 1.38542 1.43824 5.84465 5.84792 5.85445 5.85900 5.87218 5.87640 5.88426 5.88776 5.88863 5.89497 5.90363 5.90853 5.92103 5.95362 5.97276 8.72712 8.74658 8.83823 8.90952 8.92234 22.19745 22.39981 22.51216 22.51685 22.54250 22.58311 22.61965 22.63280 22.64712 22.65408 22.75334 22.76174 217.62472 217.64581 217.74609 217.82635 217.83540 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.024693 -0.012991 0.012468 0.002895 -0.009055 0.508127 0.407164 -0.244981 -0.312091 -0.254459 -0.344152 -0.108911 -0.218548 -0.078591 -0.212161 -0.217644 -0.233781 0.254430 0.267035 0.241227 0.266826 0.262500 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.024693 -0.012991 0.012468 0.002895 -0.009055 0.508127 0.407164 -0.244981 -0.312091 -0.254459 -0.089722 -0.108911 0.048487 -0.078591 0.029065 0.049182 0.028719 0.00000 -3.73008756e-01 6.92513698e-01 9.60371404e-01 2.22322546e+02 -2.53028051e-02 1.56046490e+02 1.26727800e+01 -1.58447230e+00 1.38962337e+02 -4.3542 -2.8363 -0.0003 0.0013 0.0023 5.8864 16.9135 43.7408 44.9763 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 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 16.8634 43.7374 44.9763 87.3929 99.6692 101.8608 161.3347 193.0822 193.5916 205.5539 251.2879 269.6808 274.9621 296.4942 314.5811 361.1165 404.5065 438.5959 450.4101 461.4826 506.1379 523.5124 534.3792 587.5634 606.8506 657.1730 713.1728 726.3083 746.7828 760.0812 791.1142 809.3133 822.5572 906.3011 944.5472 975.7184 998.0279 1033.7559 1081.6644 1115.0429 1137.0189 1153.1189 1164.3109 1197.1416 1262.6457 1343.3443 1353.9256 1371.3936 1401.6967 1414.0836 1457.8489 1550.8770 1561.7727 1578.0004 1596.9108 3147.3272 3162.1262 3165.8537 3178.0910 3184.8460 13.1815 16.2655 14.9837 16.1413 10.8345 10.3943 14.6308 29.9859 30.4800 4.6827 10.7767 9.9480 7.3950 7.7937 26.7297 8.4441 8.2027 6.0336 8.4423 10.2413 3.9637 7.9544 4.7394 5.6326 6.7367 8.4534 7.5002 2.9754 7.7882 7.5712 1.6673 1.3443 7.6588 1.3741 1.3413 1.3426 9.0718 6.2512 3.2546 2.9621 1.4753 1.5995 1.8988 1.3884 2.2802 10.7168 10.0607 3.6290 2.8815 2.3617 3.6348 7.4329 6.6444 8.9710 7.8179 1.0871 1.0929 1.0890 1.0998 1.0979 0.0022 0.0183 0.0179 0.0726 0.0634 0.0635 0.2244 0.6586 0.6730 0.1166 0.4009 0.4263 0.3294 0.4037 1.5585 0.6488 0.7908 0.6838 1.0091 1.2850 0.5983 1.2844 0.7974 1.1457 1.4617 2.1510 2.2476 0.9248 2.5590 2.5771 0.6148 0.5188 3.0531 0.6650 0.7051 0.7531 5.3239 3.9360 2.2435 2.1699 1.1237 1.2531 1.5166 1.1724 2.1419 11.3943 10.8659 4.0212 3.3356 2.7824 4.5515 10.5333 9.5486 13.1615 11.7463 6.3443 6.4385 6.4310 6.5448 6.5613 0.3192 0.4380 0.4779 0.3227 0.7697 0.8450 0.8605 0.0213 0.0341 0.4624 0.6882 1.6350 1.6440 0.0837 0.0686 2.5383 5.0964 0.3105 6.9343 8.9335 1.9856 23.9777 3.9783 2.3942 8.4857 20.4512 27.1483 22.0682 9.0742 61.4541 23.6883 41.3574 9.7173 0.9215 0.0073 0.1328 59.6811 24.4891 6.3328 4.2077 5.1086 13.4191 44.2589 5.2270 0.6369 6.9101 3.7070 50.6013 62.1509 92.6618 3.2020 11.0283 15.0079 1.5659 6.6877 2.7906 4.1245 0.1195 7.6983 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