Gaussian 09 GINC-KIMIK2133 CBGUSER 000056261 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 372.8457999999999 0 1 AuxInfo=1/0/N:18,19,14,15,9,8,12,16,17,13,11,10,3,4,1,5,6,2,7/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:21ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s8;s7s8;s7s9;s1s8;s2s10;s3s9;s4s11;s5s12;s6s13s16;s14;s15s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11702.inp" -scrdir="/scratch/" chk=000056261.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 000056261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 7 7 8 8 8 9 9 10 11 12 13 14 15 16 18 18 19 12 13 14 15 16 17 10 11 9 10 12 11 14 13 15 16 17 18 19 17 19 20 21 1.7026 1.7231 1.6962 1.7128 1.7517 1.7455 1.362 1.3621 1.4257 1.3914 1.4071 1.3913 1.4071 1.3939 1.3938 1.4014 1.3978 1.4014 1.3979 1.3968 1.3967 1.0887 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 10 8 8 11 7 7 8 7 7 9 1 1 8 2 2 10 3 3 9 4 4 11 5 5 12 6 6 13 14 14 19 15 15 18 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 18 18 18 19 19 19 11 10 12 12 11 14 14 8 13 13 9 15 15 8 16 16 10 17 17 9 18 18 11 19 19 12 17 17 13 16 16 19 20 20 18 21 21 107.1707 105.9897 135.6301 118.3803 105.9899 135.626 118.3841 110.4237 125.4603 124.1159 110.426 125.4562 124.1178 123.5528 117.6462 118.8008 119.4581 124.0693 116.4726 127.595 113.6124 118.7923 122.2071 121.3187 116.4743 120.3097 118.6791 121.0113 118.2913 120.4895 121.2191 121.0208 121.0103 117.9688 121.2107 120.0865 118.7028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 10 12 12 9 9 12 12 9 9 10 10 8 8 14 14 8 8 11 11 7 7 8 8 7 7 9 9 1 1 8 8 2 2 10 10 3 3 9 9 4 4 11 11 5 5 12 12 14 14 20 20 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 18 18 18 18 10 10 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 8 13 9 15 11 14 11 14 7 13 7 13 1 16 1 16 7 15 7 15 3 18 3 18 2 17 2 17 4 19 4 19 5 17 5 17 6 16 6 16 19 20 19 20 18 21 18 21 6 13 6 13 15 21 15 21 -0.0088 179.9975 0.0159 -179.9916 0.0105 -179.9943 179.9956 -0.0093 -0.0012 179.9925 -179.9894 0.0044 0.1655 179.9934 -179.8509 -0.0229 -0.0165 179.9909 179.9874 -0.0053 0.1977 179.9962 -179.8076 -0.0091 -0.0119 179.9974 179.9953 0.0045 0.016 -179.9911 -179.9925 0.0004 -0.111 179.8713 -179.9492 0.0331 0.0034 -179.9848 179.9937 0.0054 179.8544 -0.1327 0.0286 -179.9585 -179.9878 -0.0215 0.0193 179.9856 -0.03 179.958 179.9874 -0.0246 -0.0343 179.9989 179.9531 -0.0136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 10153 NPrTT= 48604 LenC2= 8141 LenP2D= 24866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.52D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01907 0.01983 0.02025 0.02028 0.02040 0.02064 0.02077 0.02098 0.02100 0.02124 0.02125 0.02125 0.02127 0.02145 0.02146 0.02171 0.02172 0.02189 0.15798 0.16006 0.18378 0.22530 0.24179 0.24902 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25350 0.26831 0.28411 0.30386 0.30621 0.33010 0.33922 0.34903 0.35037 0.35071 0.35926 0.38496 0.40869 0.42056 0.42621 0.44333 0.45015 0.45099 0.45426 0.46273 0.46423 0.46535 0.48791 0.51392 0.52036 0.78094 RFO step: Lambda=-8.49794485D-06. 1 2 3 0.00154737 0.00000144 0.00000000 0.00000103 0.00000016 0.00000016 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 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.39394 3.38664 3.41884 3.40431 3.40596 3.39328 2.64524 2.65336 2.80648 2.70493 2.68899 2.71683 2.69205 2.64428 2.64474 2.68053 2.66164 2.66604 2.65325 2.68687 2.67159 2.06590 2.06565 1.83986 1.83606 2.42389 2.02324 1.83128 2.44356 2.00835 1.96109 2.13440 2.18770 1.95649 2.14265 2.18405 2.13714 2.05257 2.09348 2.09129 2.14416 2.04774 2.17762 2.00134 2.10423 2.10564 2.12085 2.05669 2.09287 2.06697 2.12334 2.08733 2.10499 2.09087 2.12840 2.07222 2.08257 2.08465 2.09975 2.09879 0.00015 -3.14145 0.00016 -3.14145 0.00044 -3.14094 -3.14089 0.00092 -0.00038 3.14123 3.14102 -0.00056 0.00090 -3.14120 -3.14040 0.00068 -0.00038 3.14123 3.14106 -0.00051 0.00097 -3.14122 -3.14040 0.00060 0.00010 -3.14151 -3.14151 0.00007 0.00006 -3.14149 -3.14156 0.00008 -0.00073 3.14075 3.14135 -0.00035 0.00016 -3.14131 -3.14142 0.00030 3.14076 -0.00063 -0.00030 3.14150 -3.14128 0.00011 0.00026 -3.14153 -0.00015 3.14132 3.14156 -0.00016 -0.00016 -3.14156 3.14122 -0.00017 0.00017 -0.00006 0.00066 0.00033 -0.00036 -0.00043 0.00009 0.00001 -0.00111 -0.00015 -0.00020 -0.00012 -0.00032 0.00002 -0.00003 -0.00001 0.00007 0.00014 -0.00014 0.00080 0.00057 -0.00014 -0.00002 -0.00010 0.00022 -0.00037 0.00015 0.00020 -0.00031 0.00011 -0.00017 0.00024 -0.00007 -0.00015 0.00029 -0.00014 -0.00038 0.00021 0.00017 -0.00008 -0.00005 0.00013 -0.00041 0.00021 0.00020 -0.00009 -0.00015 0.00024 -0.00009 0.00034 -0.00026 -0.00029 0.00042 -0.00013 -0.00029 0.00014 0.00014 -0.00012 -0.00004 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 0.00004 0.00046 0.00043 -0.00027 -0.00053 0.00017 0.00012 -0.00105 -0.00055 -0.00039 -0.00060 -0.00062 -0.00024 -0.00031 -0.00052 -0.00031 -0.00063 -0.00029 -0.00065 0.00001 -0.00014 -0.00014 -0.00041 0.00007 -0.00003 -0.00004 0.00028 0.00009 -0.00037 0.00008 0.00033 -0.00042 -0.00002 0.00047 -0.00046 -0.00040 -0.00005 0.00045 -0.00011 -0.00026 0.00036 -0.00056 -0.00059 0.00115 -0.00034 -0.00043 0.00077 0.00068 -0.00034 -0.00034 0.00034 -0.00032 -0.00002 -0.00077 0.00023 0.00054 -0.00033 0.00006 0.00027 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00006 -0.00004 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00065 0.00010 0.00223 0.00128 -0.00104 -0.00107 0.00019 0.00009 -0.00176 0.00010 0.00005 0.00023 -0.00008 0.00010 -0.00001 0.00001 0.00023 0.00061 -0.00032 0.00224 0.00131 -0.00033 0.00000 -0.00004 0.00048 -0.00029 -0.00019 0.00023 -0.00005 -0.00018 -0.00040 0.00040 0.00000 -0.00026 0.00057 -0.00031 -0.00039 -0.00036 0.00076 -0.00034 -0.00023 0.00057 -0.00077 0.00011 0.00066 -0.00033 -0.00054 0.00087 -0.00130 0.00188 -0.00058 -0.00146 0.00202 -0.00056 -0.00065 0.00034 0.00031 -0.00040 -0.00046 0.00086 -0.00003 -0.00005 -0.00004 -0.00006 -0.00009 -0.00006 -0.00008 -0.00005 0.00007 0.00010 0.00007 0.00009 -0.00021 -0.00014 -0.00020 -0.00013 0.00008 0.00011 0.00006 0.00008 -0.00027 -0.00015 -0.00023 -0.00011 0.00001 0.00003 -0.00002 0.00000 0.00004 0.00003 0.00001 0.00000 0.00014 0.00015 0.00007 0.00008 -0.00003 -0.00004 -0.00005 -0.00006 0.00017 0.00012 0.00007 0.00002 -0.00006 -0.00002 -0.00005 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00002 0.00007 0.00003 0.00099 0.00014 0.00269 0.00171 -0.00131 -0.00161 0.00036 0.00021 -0.00281 -0.00044 -0.00034 -0.00038 -0.00070 -0.00015 -0.00032 -0.00051 -0.00008 -0.00002 -0.00061 0.00159 0.00132 -0.00048 -0.00014 -0.00045 0.00055 -0.00032 -0.00023 0.00050 0.00004 -0.00054 -0.00032 0.00073 -0.00041 -0.00028 0.00105 -0.00077 -0.00079 -0.00041 0.00121 -0.00045 -0.00049 0.00093 -0.00133 -0.00048 0.00181 -0.00067 -0.00097 0.00164 -0.00061 0.00154 -0.00092 -0.00112 0.00170 -0.00057 -0.00142 0.00057 0.00085 -0.00072 -0.00041 0.00113 -0.00003 -0.00006 -0.00005 -0.00007 -0.00011 -0.00005 -0.00009 -0.00003 0.00009 0.00012 0.00008 0.00010 -0.00026 -0.00017 -0.00023 -0.00014 0.00010 0.00013 0.00006 0.00009 -0.00033 -0.00019 -0.00027 -0.00013 0.00001 0.00003 -0.00002 0.00001 0.00004 0.00004 0.00001 0.00001 0.00016 0.00017 0.00007 0.00009 -0.00003 -0.00005 -0.00005 -0.00007 0.00021 0.00015 0.00008 0.00002 -0.00007 -0.00002 -0.00007 -0.00001 0.00002 0.00004 0.00001 0.00002 0.00002 -0.00003 0.00008 0.00003 3.39492 3.38678 3.42153 3.40602 3.40465 3.39167 2.64560 2.65357 2.80367 2.70449 2.68865 2.71645 2.69135 2.64414 2.64442 2.68002 2.66156 2.66603 2.65264 2.68846 2.67291 2.06542 2.06550 1.83941 1.83661 2.42357 2.02301 1.83178 2.44359 2.00781 1.96077 2.13513 2.18729 1.95621 2.14369 2.18328 2.13634 2.05215 2.09469 2.09084 2.14367 2.04867 2.17629 2.00086 2.10604 2.10497 2.11988 2.05833 2.09226 2.06851 2.12242 2.08620 2.10669 2.09030 2.12698 2.07279 2.08342 2.08392 2.09935 2.09992 0.00012 -3.14151 0.00011 -3.14153 0.00033 -3.14099 -3.14097 0.00089 -0.00028 3.14135 3.14109 -0.00046 0.00064 -3.14137 -3.14063 0.00053 -0.00028 3.14136 3.14112 -0.00043 0.00064 -3.14141 -3.14066 0.00047 0.00011 -3.14147 -3.14153 0.00008 0.00010 -3.14145 -3.14155 0.00009 -0.00057 3.14092 3.14142 -0.00027 0.00013 -3.14135 -3.14147 0.00023 3.14096 -0.00048 -0.00022 3.14153 -3.14135 0.00010 0.00020 -3.14154 -0.00012 3.14136 3.14157 -0.00014 -0.00014 -3.14158 3.14130 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001111 0.000210 0.007198 0.001548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.622194e-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 7 7 8 8 8 9 9 10 11 12 13 14 15 16 18 18 19 12 13 14 15 16 17 10 11 9 10 12 11 14 13 15 16 17 18 19 17 19 20 21 1.796 1.7921 1.8092 1.8015 1.8024 1.7956 1.3998 1.4041 1.4851 1.4314 1.423 1.4377 1.4246 1.3993 1.3995 1.4185 1.4085 1.4108 1.404 1.4218 1.4137 1.0932 1.0931 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = 0.0008|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 9 9 10 8 8 11 7 7 8 7 7 9 1 1 8 2 2 10 3 3 9 4 4 11 5 5 12 6 6 13 14 14 19 15 15 18 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 18 18 18 19 19 19 11 10 12 12 11 14 14 8 13 13 9 15 15 8 16 16 10 17 17 9 18 18 11 19 19 12 17 17 13 16 16 19 20 20 18 21 21 105.4163 105.1985 138.8785 115.923 104.9246 140.0054 115.07 112.3622 122.2919 125.3459 112.0984 122.7645 125.1371 122.4489 117.6034 119.9477 119.8219 122.8513 117.3268 124.7684 114.6681 120.5634 120.6444 121.5159 117.8397 119.9126 118.4288 121.6586 119.5951 120.607 119.798 121.9484 118.7293 119.3223 119.4414 120.307 120.2516 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 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 11 11 10 10 10 10 12 12 9 9 12 12 9 9 10 10 8 8 14 14 8 8 11 11 7 7 8 8 7 7 9 9 1 1 8 8 2 2 10 10 3 3 9 9 4 4 11 11 5 5 12 12 14 14 20 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 18 18 18 10 10 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 8 13 9 15 11 14 11 14 7 13 7 13 1 16 1 16 7 15 7 15 3 18 3 18 2 17 2 17 4 19 4 19 5 17 5 17 6 16 6 16 19 20 19 20 18 21 18 21 6 13 6 13 15 21 15 0.0086 -179.9921 0.0089 -179.9921 0.0252 -179.9625 -179.9595 0.0528 -0.0217 179.9791 179.9671 -0.0321 0.0518 -179.9776 -179.9317 0.0388 -0.0218 179.9793 179.9695 -0.0294 0.0555 -179.9787 -179.9314 0.0344 0.0055 -179.995 -179.9953 0.0042 0.0032 -179.994 -179.998 0.0048 -0.0417 179.9516 179.9863 -0.0203 0.0092 -179.9835 -179.9903 0.017 179.952 -0.036 -0.0171 179.9949 -179.982 0.0065 0.0152 -179.9963 -0.0083 179.9843 179.9982 -0.0091 -0.0093 -179.9979 179.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.8457999999999 AuxInfo=1/0/N:18,19,14,15,9,8,12,16,17,13,11,10,3,4,1,5,6,2,7/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:21ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s8;s7s8;s7s9;s1s8;s2s10;s3s9;s4s11;s5s12;s6s13s16;s14;s15s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.266537 0.000000 2.917607 7.474434 0.000000 7.417648 5.596855 6.241835 0.000000 3.075497 5.465301 5.930987 8.867696 0.000000 5.377367 3.192197 7.680307 8.205997 3.123200 0.000000 5.002118 3.056588 5.048315 3.115336 5.848501 5.153210 0.000000 2.743579 4.020624 3.478379 4.938180 4.039549 4.544608 2.261393 0.000000 3.393632 4.902411 2.787387 4.036740 5.357667 5.927178 2.261403 1.425691 0.000000 4.005417 2.697123 4.783734 4.456537 4.494978 3.982041 1.362047 1.391418 2.249784 0.000000 4.709267 4.401535 4.028138 2.724103 6.265048 6.174055 1.362109 2.249719 1.391331 2.192243 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.8457999999999 AuxInfo=1/0/N:18,19,14,15,9,8,12,16,17,13,11,10,3,4,1,5,6,2,7/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:21ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s8;s7s8;s7s9;s1s8;s2s10;s3s9;s4s11;s5s12;s6s13s16;s14;s15s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.451715 0.000000 3.212835 7.724156 0.000000 7.671446 5.485053 6.453243 0.000000 3.149580 5.583275 6.271857 8.996974 0.000000 5.534639 3.267932 8.022467 8.225468 3.194363 0.000000 5.178785 3.060979 5.228253 3.099712 5.956335 5.227577 0.000000 2.827153 4.139678 3.633146 5.049404 4.120650 4.670760 2.352218 0.000000 3.546537 5.025299 2.870884 4.161878 5.512287 6.098956 2.357383 1.485127 0.000000 4.114694 2.768388 4.956352 4.483310 4.559561 4.061425 1.399799 1.431388 2.317128 0.000000 4.885779 4.450709 4.143941 2.788231 6.400116 6.291697 1.404099 2.317830 1.437684 2.230670 0.000000 1.795995 4.657157 3.912703 6.467995 2.794711 4.131371 3.648909 1.422950 2.722921 2.419603 3.738300 0.000000 4.659919 1.792133 6.147887 5.481325 4.093897 2.776019 2.451591 2.514823 3.680555 1.399295 3.575896 2.866299 0.000000 3.825280 6.443263 1.809173 4.651599 6.390914 7.404652 3.649302 2.734347 1.424571 3.740145 2.414950 3.648487 5.090782 0.000000 6.064066 5.449905 4.651985 1.801483 7.787735 7.615673 2.461129 3.680771 2.518271 3.577912 1.399536 5.086381 4.857686 2.850525 0.000000 2.756538 4.127355 5.320645 7.203240 1.802359 2.801027 4.154012 2.460099 3.927715 2.757432 4.658602 1.418475 2.448631 5.009540 6.056261 0.000000 4.102634 2.816754 6.290612 6.795731 2.776702 1.795648 3.705675 2.875173 4.309516 2.398201 4.607195 2.480073 1.408481 5.609268 5.973571 1.421829 0.000000 5.224607 7.168501 2.719197 4.111125 7.773232 8.558256 4.153375 3.932236 2.462461 4.655713 2.752528 5.002829 6.053569 1.410809 2.433377 6.320614 6.771227 0.000000 6.199264 6.763543 4.071572 2.803751 8.395163 8.665000 3.713764 4.315338 2.883408 4.609999 2.401110 5.606024 5.974618 2.469792 1.404037 6.774999 6.939985 1.413743 0.000000 5.732267 8.254293 2.777279 4.973140 8.506110 9.529638 5.246251 4.865501 3.443071 5.701916 3.845755 5.798342 7.094007 2.160611 3.420540 7.169357 7.735095 1.093227 2.169697 0.000000 7.245344 7.619716 4.894504 2.957218 9.488245 9.691927 4.622065 5.404780 3.976339 5.630502 3.400875 6.698694 6.968548 3.454671 2.171436 7.863379 7.988971 2.179590 1.093092 2.499834 0.000000 0.2830101 0.1732032 0.1074459 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= 226 226 226 226 226 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 10153 NPrTT= 48604 LenC2= 8060 LenP2D= 24480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.92D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 227 227 227 227 227 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -3292.58405290676 -3292.61273610069 -0.028683193935 -3292.73581584267 -0.123079741978 -3292.77476326171 -0.038947419039 -3292.79697733500 -0.022214073289 -3292.79895376135 -0.001976426357 -3292.79940392223 -0.000450160875 -3292.79941700947 -0.000013087237 -3292.79942010223 -0.000003092764 -3292.79942027325 -0.000000171020 -3292.79955426091 -0.000133987660 -3292.79955478256 -0.000000521646 -3292.79955465432 0.000000128235 -3292.79955481977 -0.000000165453 -3292.79955482499 -0.000000005220 -3292.79955482515 -0.000000000157 -3292.79955482527 -0.000000000117 -3292.79955482520 0.000000000065 -3292.79955482527 -0.000000000064 -3292.79955483 19 3.284344036144e+03 -1.221502824856e+04 3.429928839387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654910. IVT= 197672 IEndB= 197672 NGot= 4160749568 MDV= 3728268991 LenX= 3728268991 LenY= 3728209986 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.22579922e-01 3.13644617e-01 -1.46590780e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 -0.005183900 0.045654832 -0.000101369 -0.005712785 -0.033763795 0.000006560 -0.003318673 0.057345990 0.000137795 0.012289226 -0.041912431 0.000000474 -0.018462873 0.015160282 -0.000005355 -0.024878737 -0.009118339 0.000004405 0.000635190 -0.048656869 -0.000014390 -0.019420069 0.024702382 0.000088404 0.010496677 0.035796734 -0.000063223 -0.022366604 -0.003517150 0.000034728 0.026416356 -0.004926663 -0.000025014 -0.006964444 -0.029573994 -0.000129155 0.012814471 0.018397176 -0.000003036 0.023584174 -0.034950273 0.000089174 -0.008711926 0.028529633 -0.000014867 0.007394060 -0.000577168 0.000071224 0.004758324 -0.011409071 0.000009558 0.004013371 -0.002943472 -0.000083841 0.009568294 -0.005599270 0.000003705 -0.000642534 0.004366852 0.000001184 0.003692402 -0.003005388 -0.000006961 0.057345990 0.017922482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3292.83224197894 -3292.83230474995 -0.000062771005 -3292.83228606361 0.000018686342 -3292.83233120870 -0.000045145098 -3292.83233349862 -0.000002289918 -3292.83260428375 -0.000270785125 -3292.83260452264 -0.000000238894 -3292.83260371818 0.000000804460 -3292.83260484082 -0.000001122641 -3292.83260486201 -0.000000021182 -3292.83260486295 -0.000000000947 -3292.83260486308 -0.000000000133 -3292.83260486322 -0.000000000136 -3292.83260486318 0.000000000045 -3292.83260486 14 3.282648451427e+03 -1.209634251037e+04 3.371571955541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654910. IVT= 197672 IEndB= 197672 NGot= 4160749568 MDV= 3728268991 LenX= 3728268991 LenY= 3728209986 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.738612 -100.738298 -100.733746 -100.732829 -100.731117 -100.725785 -18.869656 -10.019384 -10.016604 -10.016272 -10.014953 -10.012615 -10.012058 -10.004953 -10.000276 -9.984518 -9.981455 -9.955053 -9.950086 -9.217252 -9.217086 -9.212607 -9.212026 -9.209874 -9.205039 -7.043958 -7.043680 -7.039221 -7.038485 -7.036228 -7.031183 -7.029033 -7.028992 -7.028151 -7.027970 -7.024432 -7.024016 -7.023542 -7.022842 -7.021706 -7.021099 -7.017051 -7.016209 -1.068468 -0.881145 -0.854189 -0.838523 -0.825776 -0.814973 -0.795037 -0.789493 -0.775464 -0.745479 -0.714849 -0.690266 -0.682345 -0.622678 -0.613555 -0.579376 -0.556577 -0.516981 -0.511121 -0.495410 -0.462036 -0.457780 -0.454430 -0.445327 -0.434090 -0.425009 -0.406752 -0.405696 -0.404101 -0.383643 -0.377813 -0.373852 -0.357118 -0.353941 -0.346747 -0.325391 -0.318208 -0.311088 -0.309355 -0.300083 -0.299886 -0.292481 -0.291535 -0.281997 -0.277079 -0.264377 -0.251447 -0.236403 -0.230109 -0.110760 -0.095602 -0.081794 -0.068229 -0.051394 -0.050830 -0.041185 -0.036185 -0.005347 -0.003041 0.044512 0.064302 0.082374 0.097608 0.126067 0.126307 0.142068 0.154432 0.163331 0.181880 0.187416 0.208605 0.209423 0.220519 0.226802 0.247932 0.258438 0.265359 0.290693 0.291723 0.293461 0.298290 0.308330 0.309756 0.321888 0.331218 0.337671 0.348802 0.351092 0.353527 0.355123 0.357483 0.366223 0.376499 0.391510 0.392886 0.400003 0.425710 0.425822 0.451533 0.458254 0.464367 0.479796 0.485707 0.492042 0.505350 0.516635 0.516820 0.546768 0.572722 0.580074 0.590472 0.593029 0.602497 0.609270 0.622871 0.635290 0.651986 0.656371 0.663906 0.666157 0.673181 0.681815 0.702956 0.708200 0.721329 0.732951 0.734128 0.741384 0.757861 0.778206 0.814128 0.824983 0.839987 0.851728 0.887044 0.906383 0.920726 0.926172 0.931783 0.952396 0.988496 0.995131 1.025335 1.050121 1.073137 1.102055 1.115690 1.127982 1.144423 1.168348 1.197099 1.205276 1.255417 1.285760 1.380369 1.744433 5.811375 5.815343 5.833525 5.837099 5.850592 5.852245 5.853262 5.870427 5.873963 5.879276 5.884564 5.885056 5.887524 5.890217 5.899810 5.908139 5.952927 6.040333 8.657739 8.808867 8.819267 8.850706 8.897378 8.949326 22.176894 22.388586 22.480047 22.504791 22.518643 22.550657 22.597920 22.624130 22.647537 22.681441 22.743001 22.762096 41.501153 217.544757 217.716405 217.725257 217.760172 217.815162 217.867023 137.016850 137.016824 137.016815 137.016705 137.016872 137.016746 29.114878 15.952226 15.955448 15.955873 15.952507 15.955555 15.954402 15.956288 15.954854 15.953528 15.953787 15.954648 15.954529 21.398687 21.398448 21.398344 21.397884 21.398501 21.397789 20.478405 20.478328 20.478262 20.477919 20.478696 20.478268 20.498408 20.498100 20.499098 20.498848 20.498075 20.497435 20.498611 20.498210 20.498158 20.498558 20.497281 20.497709 2.479321 1.897457 1.876736 2.361416 2.383246 2.634372 2.713863 2.780764 2.623665 2.037450 2.232356 2.323092 2.350322 1.841754 1.859040 1.834346 1.961434 1.864660 1.636916 1.753107 1.631903 1.291598 1.861467 1.955721 2.117563 2.222664 1.225713 2.148220 2.144012 1.632909 1.423437 1.968326 1.554302 2.234869 1.639950 2.080498 2.219636 2.318076 2.290490 2.153423 2.428841 2.430226 2.198597 2.599700 1.703151 2.747246 1.882788 1.895904 1.970324 1.708342 2.773913 1.786685 1.822873 2.708661 1.746026 2.791153 2.880877 3.144138 2.926406 2.069321 2.619806 2.098796 1.656121 1.707382 1.952331 1.572867 1.106484 2.266688 1.618261 1.557621 1.491773 1.539013 1.252169 1.484216 1.296768 2.051362 2.099127 1.401038 1.571334 1.359490 1.957955 1.952901 2.219604 1.471195 2.430772 1.894968 1.464126 1.499602 1.491681 2.493450 2.410293 2.347977 2.259725 2.327890 1.599266 1.825200 1.558586 2.335164 2.425889 1.716527 2.563834 2.825449 2.566251 3.101849 2.746403 1.686535 2.703684 2.474040 1.777213 3.031382 2.850754 3.381051 2.917111 3.077686 3.024434 3.019295 3.134268 3.329827 2.768908 3.109216 2.715699 3.159596 2.939955 3.154073 2.789287 3.120582 2.801884 2.666870 2.823975 2.762314 2.527706 2.710881 2.610481 2.881270 2.815121 3.045523 3.078187 3.020730 2.981630 3.001556 2.971377 3.074619 3.157565 3.231060 2.988289 3.245000 3.302722 3.499763 3.265556 3.612457 3.700123 3.520696 3.928798 4.179559 3.154351 5.483704 16.522710 16.520057 16.518399 16.532601 16.568024 16.515202 16.515660 16.512644 16.576308 16.535982 16.555272 16.574088 16.512131 16.546889 16.580097 16.569940 16.510749 16.501100 34.798941 34.873732 34.876982 34.890957 34.927354 34.938938 57.410137 57.405036 57.410124 57.409488 57.405953 57.405731 57.397633 57.399524 57.399144 57.396225 57.386330 57.381670 105.841695 561.775270 561.959804 561.969962 562.005968 562.071923 562.126743 3.282648451427D+03 PT1399.900S 2017-05-24T15:37:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H 0.106889 0.103275 0.060547 0.055867 0.076858 0.083730 -0.194276 0.441584 0.405057 0.391871 0.378307 -0.476879 -0.416834 -0.442723 -0.420725 -0.152396 -0.093594 -0.229669 -0.200482 0.263209 0.260385 0.00000 -100.72579 -18.86966 -10.01938 -10.01660 -10.01627 -10.01495 -10.01262 -10.01206 -10.00495 -10.00028 -9.98452 -9.98146 -9.95505 -9.95009 -9.21725 -9.21709 -9.21261 -9.21203 -9.20987 -9.20504 -7.04396 -7.04368 -7.03922 -7.03848 -7.03623 -7.03118 -7.02903 -7.02899 -7.02815 -7.02797 -7.02443 -7.02402 -7.02354 -7.02284 -7.02171 -7.02110 -7.01705 -7.01621 -1.06847 -0.88115 -0.85419 -0.83852 -0.82578 -0.81497 -0.79504 -0.78949 -0.77546 -0.74548 -0.71485 -0.69027 -0.68235 -0.62268 -0.61355 -0.57938 -0.55658 -0.51698 -0.51112 -0.49541 -0.46204 -0.45778 -0.45443 -0.44533 -0.43409 -0.42501 -0.40675 -0.40570 -0.40410 -0.38364 -0.37781 -0.37385 -0.35712 -0.35394 -0.34675 -0.32539 -0.31821 -0.31109 -0.30935 -0.30008 -0.29989 -0.29248 -0.29154 -0.28200 -0.27708 -0.26438 -0.25145 -0.23640 -0.23011 -0.11076 -0.09560 -0.08179 -0.06823 -0.05139 -0.05083 -0.04119 -0.03619 -0.00535 -0.00304 0.04451 0.06430 0.08237 0.09761 0.12607 0.12631 0.14207 0.15443 0.16333 0.18188 0.18742 0.20861 0.20942 0.22052 0.22680 0.24793 0.25844 0.26536 0.29069 0.29172 0.29346 0.29829 0.30833 0.30976 0.32189 0.33122 0.33767 0.34880 0.35109 0.35353 0.35512 0.35748 0.36622 0.37650 0.39151 0.39289 0.40000 0.42571 0.42582 0.45153 0.45825 0.46437 0.47980 0.48571 0.49204 0.50535 0.51663 0.51682 0.54677 0.57272 0.58007 0.59047 0.59303 0.60250 0.60927 0.62287 0.63529 0.65199 0.65637 0.66391 0.66616 0.67318 0.68182 0.70296 0.70820 0.72133 0.73295 0.73413 0.74138 0.75786 0.77821 0.81413 0.82498 0.83999 0.85173 0.88704 0.90638 0.92073 0.92617 0.93178 0.95240 0.98850 0.99513 1.02533 1.05012 1.07314 1.10206 1.11569 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S 0.74386 1.22398 0.97521 1.00916 1.09915 0.91680 1.80447 1.78041 1.80223 0.22660 0.22902 0.22753 0.95199 0.63996 0.91488 0.91781 0.52422 0.95311 0.74385 1.22398 0.97519 1.00920 1.10029 0.91395 1.80416 1.78012 1.80263 0.22662 0.22906 0.22746 0.94825 0.63611 0.92036 0.91831 0.51812 0.95369 0.74385 1.22400 0.97496 1.00960 1.09418 0.92328 1.80374 1.78128 1.80234 0.22685 0.22898 0.22768 0.93998 0.65042 0.91445 0.93895 0.54831 0.96518 0.74385 1.22400 0.97497 1.00961 1.09549 0.91980 1.80215 1.78235 1.80266 0.22703 0.22881 0.22760 0.91965 0.66491 0.91908 0.91455 0.56396 0.96425 0.74385 1.22398 0.97511 1.00944 1.09811 0.91804 1.78870 1.79578 1.80254 0.22825 0.22756 0.22758 0.74685 0.83856 0.91812 0.66352 0.77829 0.96047 0.74386 1.22398 0.97515 1.00935 1.09965 0.91478 1.78369 1.80088 1.80241 0.22868 0.22700 0.22753 0.68258 0.90534 0.91703 0.57576 0.85993 0.95447 1.13239 0.85921 0.95891 0.90151 0.97695 1.18243 1.26406 0.17535 0.31859 0.44653 1.17426 0.81387 0.74598 0.42255 0.89712 0.88869 0.84214 -0.17863 -0.28469 0.22191 1.17428 0.81386 0.74665 0.42849 0.88901 0.89306 0.84090 -0.17103 -0.24164 0.22298 1.17433 0.81377 0.76662 0.31136 0.82980 0.87707 0.86204 -0.12013 -0.05247 0.19414 1.17436 0.81374 0.76843 0.32451 0.86007 0.84114 0.85878 -0.18856 0.01213 0.19701 1.17439 0.81390 0.72613 0.79228 0.92065 0.78345 0.85175 0.10501 -0.02760 0.24440 1.17430 0.81396 0.72231 0.77088 0.92820 0.78959 0.87337 0.09769 -0.06447 0.24551 1.17444 0.81389 0.73435 0.77635 0.93508 0.77159 0.83433 0.10948 -0.04654 0.24956 1.17436 0.81397 0.73037 0.75801 0.92681 0.79548 0.85645 0.08625 -0.04565 0.25200 1.17438 0.81393 0.72964 0.70076 0.83103 0.86100 0.86878 -0.05610 -0.05302 0.24384 1.17439 0.81393 0.73140 0.71348 0.80420 0.90089 0.85571 -0.03463 -0.07930 0.23864 1.17437 0.81407 0.75270 0.52425 0.90930 0.92963 0.77982 0.01137 0.09462 0.23016 1.17438 0.81407 0.75439 0.54096 0.94797 0.90009 0.76643 0.13221 -0.01905 0.22350 0.50937 0.22691 0.50916 0.22507 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H 0.059632 0.068658 0.001983 0.015321 0.055250 0.067966 -0.215928 0.456799 0.403429 0.343470 0.338400 -0.384353 -0.351368 -0.352527 -0.348045 -0.114235 -0.118708 -0.220284 -0.234952 0.263722 0.265770 0.00000 9.98997830e-01 2.36088915e-01 -1.35876158e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5392 0.6001 -0.0003 2.6091 -138.6825 -154.8045 -149.7230 3.9855 -0.0013 -0.0014 9.0541 -7.0678 -1.9863 3.9855 -0.0013 -0.0014 213.2518 -20.7337 -0.0019 38.6314 5.0729 -0.0041 39.4101 -9.6325 -0.0043 -0.0008 -6598.4624 -3945.0759 -160.0144 109.6469 -0.1365 40.6051 -0.0058 -0.0910 0.0182 -1832.9819 -1234.5434 -712.2412 0.0038 -0.0255 9.0219 0 -3292.8326049 3.817E-9 3.538E-4 6.7315326,-5.2547493,-1.4767833,2.9630924,-0.0009681,-0.001022 C01 [X(C12H2Cl6O1)] 0.9989978 0.2360889 -0.0001359 @ 0.000190327 0.000160731 0.000005035 0.000009901 0.000060314 0.000000426 -0.000283857 0.000615964 -0.000005067 0.000100604 -0.000318592 -0.000001025 0.000370182 -0.000111017 -0.000000866 0.000474926 -0.000022412 -0.000000676 0.000042004 0.000133897 0.000000077 0.000987977 0.000028976 0.000007163 -0.000926607 0.000091602 -0.000009974 -0.000068597 -0.000056878 0.000003839 0.000036584 -0.000247281 -0.000004024 -0.000023926 -0.000335439 -0.000001522 -0.000054391 0.000082997 -0.000000971 -0.000065165 -0.001015117 0.000003220 -0.000086433 0.000819056 0.000001933 -0.000282560 0.000960203 -0.000002332 -0.000631595 -0.000722515 0.000001235 0.000158246 0.000774581 0.000003393 0.000188843 -0.000699801 -0.000000546 -0.000091046 -0.000102383 0.000000399 -0.000045417 -0.000096888 0.000000285 372.8457999999999 AuxInfo=1/0/N:18,19,14,15,9,8,12,16,17,13,11,10,3,4,1,5,6,2,7/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:21ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s8;s7s8;s7s9;s1s8;s2s10;s3s9;s4s11;s5s12;s6s13s16;s14;s15s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000056261 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H2Cl6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.8457999999999 0 1 AuxInfo=1/0/N:18,19,14,15,9,8,12,16,17,13,11,10,3,4,1,5,6,2,7/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:21ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s8;s7s8;s7s9;s1s8;s2s10;s3s9;s4s11;s5s12;s6s13s16;s14;s15s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25448.inp" -scrdir="/scratch/" chk=000056261-Freq.chk nprocshared=4 mem=7GB #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 000056261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001022 0.000354 0.005663 0.002055 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.565886e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2149.2894762813 242 536 242 92 92 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 21 21 21 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 0 372.8457999999999 AuxInfo=1/0/N:18,19,14,15,9,8,12,16,17,13,11,10,3,4,1,5,6,2,7/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:21ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s8;s7s8;s7s9;s1s8;s2s10;s3s9;s4s11;s5s12;s6s13s16;s14;s15s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.451715 0.000000 3.212835 7.724156 0.000000 7.671446 5.485053 6.453244 0.000000 3.149580 5.583274 6.271857 8.996975 0.000000 5.534639 3.267932 8.022467 8.225468 3.194363 0.000000 5.178785 3.060979 5.228253 3.099712 5.956335 5.227577 0.000000 2.827153 4.139678 3.633146 5.049404 4.120651 4.670760 2.352218 0.000000 3.546536 5.025299 2.870884 4.161879 5.512287 6.098955 2.357383 1.485126 0.000000 4.114694 2.768388 4.956352 4.483310 4.559562 4.061426 1.399798 1.431388 2.317128 0.000000 4.885778 4.450710 4.143941 2.788231 6.400116 6.291697 1.404099 2.317830 1.437684 2.230670 0.000000 1.795995 4.657157 3.912704 6.467996 2.794711 4.131370 3.648909 1.422951 2.722922 2.419604 3.738300 0.000000 4.659920 1.792133 6.147887 5.481325 4.093898 2.776019 2.451591 2.514823 3.680555 1.399295 3.575896 2.866300 0.000000 3.825280 6.443263 1.809174 4.651599 6.390914 7.404652 3.649302 2.734346 1.424570 3.740145 2.414950 3.648487 5.090782 0.000000 6.064066 5.449905 4.651986 1.801483 7.787735 7.615672 2.461129 3.680770 2.518272 3.577911 1.399536 5.086382 4.857686 2.850526 0.000000 2.756538 4.127354 5.320645 7.203240 1.802359 2.801027 4.154011 2.460099 3.927714 2.757432 4.658602 1.418475 2.448630 5.009540 6.056261 0.000000 4.102634 2.816753 6.290613 6.795731 2.776703 1.795647 3.705674 2.875173 4.309516 2.398201 4.607195 2.480074 1.408481 5.609268 5.973571 1.421829 0.000000 5.224607 7.168501 2.719198 4.111126 7.773233 8.558256 4.153376 3.932236 2.462461 4.655712 2.752528 5.002830 6.053570 1.410809 2.433377 6.320614 6.771227 0.000000 6.199263 6.763544 4.071571 2.803752 8.395163 8.665000 3.713764 4.315337 2.883408 4.609998 2.401110 5.606024 5.974618 2.469792 1.404038 6.774998 6.939985 1.413742 0.000000 5.732266 8.254293 2.777280 4.973140 8.506110 9.529637 5.246252 4.865501 3.443071 5.701916 3.845755 5.798343 7.094007 2.160612 3.420540 7.169356 7.735095 1.093227 2.169697 0.000000 7.245344 7.619715 4.894504 2.957218 9.488245 9.691927 4.622065 5.404780 3.976339 5.630501 3.400874 6.698695 6.968548 3.454671 2.171436 7.863378 7.988971 2.179590 1.093093 2.499834 0.000000 C12H2Cl6O 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 0 372.8457999999999 AuxInfo=1/0/N:18,19,14,15,9,8,12,16,17,13,11,10,3,4,1,5,6,2,7/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:21ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s8;s7s8;s7s9;s1s8;s2s10;s3s9;s4s11;s5s12;s6s13s16;s14;s15s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.2830101 0.1732032 0.1074459 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= 10153 NPrTT= 48604 LenC2= 8060 LenP2D= 24480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.92D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 227 227 227 227 227 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -3292.65309518421 -3292.66825546662 -0.015160282408 -3292.75038908064 -0.082133614015 -3292.81160599169 -0.061216911050 -3292.82944586555 -0.017839873864 -3292.83181050538 -0.002364639825 -3292.83230394097 -0.000493435599 -3292.83232541789 -0.000021476912 -3292.83233000032 -0.000004582434 -3292.83258082148 -0.000250821165 -3292.83258115475 -0.000000333267 -3292.83258065416 0.000000500595 -3292.83258132176 -0.000000667602 -3292.83258133378 -0.000000012025 -3292.83258133420 -0.000000000411 -3292.83258133434 -0.000000000140 -3292.83258133429 0.000000000042 -3292.83258133431 -0.000000000016 -3292.83258133 18 3.282648560246e+03 -1.209634265458e+04 3.371572036721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654810. IVT= 197572 IEndB= 197572 NGot= 939524096 MDV= 507043619 LenX= 507043619 LenY= 506984614 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= 29403 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439464087. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.09D-14 1.52D-09 XBig12= 7.01D+02 1.50D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.09D-14 1.52D-09 XBig12= 1.51D+02 2.00D+00. 63 vectors produced by pass 2 Test12= 2.09D-14 1.52D-09 XBig12= 1.68D+00 2.20D-01. 63 vectors produced by pass 3 Test12= 2.09D-14 1.52D-09 XBig12= 5.43D-03 8.41D-03. 63 vectors produced by pass 4 Test12= 2.09D-14 1.52D-09 XBig12= 2.98D-06 2.00D-04. 32 vectors produced by pass 5 Test12= 2.09D-14 1.52D-09 XBig12= 8.19D-10 2.52D-06. 2 vectors produced by pass 6 Test12= 2.09D-14 1.52D-09 XBig12= 1.50D-13 3.34D-08. 2 vectors produced by pass 7 Test12= 2.09D-14 1.52D-09 XBig12= 7.67D-16 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.454 0.684 250.700 -0.014 0.001 65.925 528.593 7.351 542.478 -0.049 0.003 96.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1627.800S 2017-05-24T15:46:53.000+02:00 -100.73861 -100.73830 -100.73375 -100.73283 -100.73111 -100.72578 -18.86966 -10.01939 -10.01660 -10.01627 -10.01495 -10.01261 -10.01206 -10.00495 -10.00027 -9.98452 -9.98145 -9.95505 -9.95008 -9.21725 -9.21709 -9.21261 -9.21202 -9.20987 -9.20504 -7.04396 -7.04368 -7.03922 -7.03848 -7.03623 -7.03118 -7.02903 -7.02899 -7.02815 -7.02797 -7.02443 -7.02401 -7.02354 -7.02284 -7.02170 -7.02110 -7.01705 -7.01621 -1.06847 -0.88115 -0.85419 -0.83852 -0.82578 -0.81497 -0.79504 -0.78949 -0.77546 -0.74548 -0.71485 -0.69027 -0.68235 -0.62268 -0.61355 -0.57938 -0.55658 -0.51698 -0.51112 -0.49541 -0.46204 -0.45778 -0.45443 -0.44533 -0.43409 -0.42501 -0.40675 -0.40570 -0.40410 -0.38364 -0.37781 -0.37385 -0.35712 -0.35394 -0.34675 -0.32539 -0.31821 -0.31108 -0.30935 -0.30008 -0.29989 -0.29248 -0.29153 -0.28199 -0.27708 -0.26438 -0.25145 -0.23640 -0.23011 -0.11076 -0.09560 -0.08179 -0.06823 -0.05139 -0.05083 -0.04119 -0.03619 -0.00535 -0.00304 0.04451 0.06430 0.08237 0.09762 0.12609 0.12631 0.14211 0.15445 0.16333 0.18187 0.18741 0.20860 0.20942 0.22054 0.22679 0.24795 0.25845 0.26537 0.29070 0.29172 0.29346 0.29830 0.30834 0.30976 0.32188 0.33122 0.33767 0.34880 0.35109 0.35353 0.35512 0.35748 0.36623 0.37650 0.39151 0.39288 0.40001 0.42570 0.42582 0.45154 0.45826 0.46437 0.47979 0.48571 0.49204 0.50535 0.51663 0.51682 0.54677 0.57272 0.58007 0.59048 0.59302 0.60249 0.60927 0.62288 0.63530 0.65199 0.65635 0.66389 0.66616 0.67317 0.68182 0.70295 0.70820 0.72131 0.73296 0.73414 0.74138 0.75786 0.77819 0.81412 0.82499 0.83998 0.85174 0.88704 0.90638 0.92073 0.92616 0.93177 0.95241 0.98850 0.99512 1.02534 1.05012 1.07318 1.10205 1.11569 1.12797 1.14442 1.16834 1.19710 1.20527 1.25542 1.28576 1.38037 1.74444 5.81138 5.81534 5.83353 5.83711 5.85060 5.85225 5.85326 5.87043 5.87396 5.87925 5.88457 5.88505 5.88753 5.89019 5.89981 5.90813 5.95294 6.04034 8.65774 8.80887 8.81927 8.85071 8.89738 8.94932 22.17689 22.38859 22.48005 22.50479 22.51864 22.55066 22.59792 22.62413 22.64754 22.68144 22.74300 22.76210 41.50115 217.54476 217.71641 217.72526 217.76017 217.81516 217.86702 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 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H 0.059592 0.068689 0.001953 0.015366 0.055241 0.067978 -0.215927 0.456826 0.403450 0.343378 0.338487 -0.384290 -0.351360 -0.352542 -0.348168 -0.114190 -0.118779 -0.220253 -0.234934 0.263716 0.265767 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C 0.059592 0.068689 0.001953 0.015366 0.055241 0.067978 -0.215927 0.456826 0.403450 0.343378 0.338487 -0.384290 -0.351360 -0.352542 -0.348168 -0.114190 -0.118779 0.043463 0.030833 0.00000 -9.91090588e-01 2.67412606e-01 1.35077486e-04 2.91453829e+02 6.83563056e-01 2.50699914e+02 -1.36571171e-02 6.57833224e-04 6.59253502e+01 -2.6789 -0.0012 0.0023 0.0023 3.2017 5.3912 19.8138 47.6015 73.8770 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 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 19.7148 47.5995 73.8750 85.1157 97.0953 106.5581 160.5312 171.7761 192.3796 196.4984 210.6548 234.2526 258.6940 299.3626 305.9806 313.1863 336.1467 340.2240 354.8966 372.6875 425.5429 476.0591 537.0574 554.5131 564.7118 594.2520 604.1660 637.9883 638.4634 680.6661 736.6450 756.0138 770.8106 783.4589 807.0557 867.6612 909.3905 935.7228 935.8870 1043.3594 1117.8367 1133.0662 1200.1797 1226.6621 1241.0317 1308.5968 1324.4048 1365.9461 1382.8091 1405.6042 1455.9860 1530.5011 1561.6011 1585.4517 1623.1250 3167.8322 3186.2932 30.6895 23.5836 18.6089 10.3376 15.0496 27.0691 27.9632 25.1081 24.8545 11.6391 29.7085 32.4243 9.6544 17.7467 7.5636 28.6862 27.6486 21.4595 8.3993 11.1168 9.0914 11.1408 5.3864 10.3570 5.6949 11.8741 10.4669 9.6812 10.4552 10.5845 9.7586 12.8297 11.6775 11.5854 1.3284 10.9684 8.6667 1.3408 12.5172 11.2342 2.4880 3.7985 2.9248 2.5045 4.8375 8.4242 4.7989 9.6862 11.0261 10.6907 3.1770 11.2760 8.2674 11.1563 10.9116 1.0889 1.0973 0.0070 0.0315 0.0598 0.0441 0.0836 0.1811 0.4246 0.4365 0.5420 0.2648 0.7767 1.0483 0.3807 0.9371 0.4172 1.6578 1.8407 1.4635 0.6233 0.9097 0.9700 1.4876 0.9154 1.8763 1.0700 2.4705 2.2510 2.3217 2.5110 2.8893 3.1200 4.3204 4.0879 4.1898 0.5098 4.8651 4.2228 0.6917 6.4596 7.2054 1.8317 2.8732 2.4822 2.2203 4.3897 8.4995 4.9594 10.6481 12.4221 12.4446 3.9681 15.5623 11.8784 16.5225 16.9372 6.4379 6.5635 0.0021 0.0564 0.2876 0.6135 0.2892 0.2482 0.1092 0.1261 0.1098 0.1257 0.0002 0.0156 0.1407 1.3072 0.4882 0.0127 0.3086 2.5638 2.4639 0.0346 0.2208 15.3874 2.4675 13.3816 8.3188 28.9143 1.1636 3.3723 1.6917 19.0698 0.7186 37.9183 14.6479 0.5282 42.6443 30.8558 42.6596 0.0199 33.1541 71.5799 45.4747 110.7073 15.3678 24.4665 33.2162 89.3712 117.2818 27.6789 46.2732 2.7007 80.0863 4.2749 10.8138 25.5287 3.7509 0.4608 0.1045 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 0.00 0.00 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