Gaussian 09 GINC-KIMIK2019 CBGUSER 000287018 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 344.25659999999993 0 1 AuxInfo=1/0/N:13,11,12,9,8,10,15,14,1,5,6,7,2,3,4/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClClClClClC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s1s8;s8;s9s10;s9s11;s2s3s4s8;s5s6s7s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8878.inp" -scrdir="/scratch/" chk=000287018.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 12 13 10 14 14 14 15 15 15 10 11 14 12 13 15 12 13 16 17 18 1.7143 1.7659 1.7652 1.7652 1.7676 1.7566 1.7677 1.4063 1.4042 1.4988 1.3975 1.4057 1.5025 1.3996 1.3949 1.094 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 12 12 13 1 1 8 8 8 13 9 9 10 9 9 11 2 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 14 14 13 15 15 8 12 12 13 16 16 10 17 17 11 18 18 3 4 8 4 8 8 6 7 9 7 9 9 118.1758 119.442 122.3821 119.9506 122.6372 117.4122 120.1474 117.8822 121.9704 120.4972 121.229 118.2737 118.9311 122.0718 118.9971 120.4748 119.9525 119.5727 106.6326 106.6328 113.8611 108.1832 110.6293 110.634 107.4098 107.4392 109.8955 107.4017 114.5163 109.9072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 14 10 10 14 14 10 10 10 11 11 11 13 13 15 15 12 12 15 15 12 12 12 13 13 13 1 1 8 8 8 8 16 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 1 12 1 12 13 16 13 16 2 3 4 2 3 4 10 17 10 17 11 18 11 18 5 6 7 5 6 7 9 17 9 17 9 18 9 18 179.9949 -0.0008 -0.0023 -179.998 0.005 -179.9945 -179.9979 0.0026 179.983 -59.9543 59.9167 -0.014 120.0486 -120.0804 0.0128 -179.9865 179.9977 -0.0016 -0.0089 179.9866 -179.9946 0.0009 -120.8734 0.1094 121.0904 59.1119 -179.9054 -58.9244 179.9961 -0.0045 -0.0081 179.9913 -0.0001 -179.9957 179.9994 0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 7750 NPrTT= 35297 LenC2= 6198 LenP2D= 18280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.30D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00733 0.00783 0.01471 0.01563 0.02028 0.02048 0.02063 0.02081 0.02099 0.02109 0.02112 0.10553 0.10744 0.11679 0.12221 0.14322 0.16009 0.16026 0.17165 0.22415 0.23597 0.24162 0.24969 0.25000 0.25000 0.25000 0.25008 0.25273 0.26314 0.28006 0.28840 0.28916 0.29060 0.29495 0.30552 0.32436 0.33466 0.34233 0.34300 0.34465 0.39324 0.41512 0.43624 0.43921 0.45444 0.46169 0.48643 0.65486 RFO step: Lambda=-2.94461094D-06. 1 2 3 0.00181791 0.00000181 0.00000000 0.00000160 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.42659 3.54669 3.53855 3.53855 3.54934 3.51877 3.54927 2.69006 2.68694 2.87139 2.66497 2.67857 2.86263 2.66184 2.65087 2.06259 2.06315 2.06645 2.03339 2.14453 2.10526 2.07428 2.13661 2.07229 2.14624 2.00940 2.12754 2.13283 2.07135 2.07900 2.10055 2.10441 2.07822 2.09778 2.09806 2.08735 1.85176 1.85184 1.97327 1.89936 1.94139 1.94127 1.87755 1.87455 1.92220 1.87756 1.98570 1.92227 3.14108 -0.00022 -0.00019 -3.14150 0.00029 -3.14134 3.14157 -0.00006 3.14094 -1.06083 1.05951 -0.00032 2.08110 -2.08175 0.00020 -3.14145 -3.14158 -0.00005 -0.00014 3.14136 -3.14155 -0.00005 -2.10834 0.00105 2.11049 1.03306 -3.14074 -1.03129 -3.14134 0.00031 -0.00001 -3.14155 -0.00011 3.14158 3.14152 0.00002 -0.00003 0.00009 -0.00010 -0.00010 0.00001 -0.00038 0.00001 -0.00020 0.00023 -0.00026 0.00003 0.00015 -0.00005 -0.00004 -0.00019 0.00008 0.00009 0.00004 0.00000 -0.00046 0.00046 -0.00003 -0.00027 0.00030 -0.00033 0.00026 0.00007 -0.00003 0.00011 -0.00008 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00024 0.00018 0.00007 0.00024 -0.00038 -0.00029 0.00015 0.00005 0.00009 0.00015 -0.00050 0.00008 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00011 -0.00006 0.00001 0.00009 -0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00009 0.00009 0.00000 -0.00009 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00062 -0.00050 -0.00029 -0.00029 -0.00051 -0.00045 -0.00051 -0.00009 -0.00033 0.00050 -0.00021 0.00003 0.00052 0.00019 0.00010 0.00011 0.00014 0.00002 0.00053 -0.00039 -0.00014 0.00016 -0.00044 0.00028 0.00003 0.00051 -0.00054 -0.00010 0.00026 -0.00016 0.00017 0.00010 -0.00027 -0.00022 0.00032 -0.00011 0.00065 0.00063 -0.00056 0.00045 -0.00054 -0.00051 0.00037 0.00056 -0.00007 0.00037 -0.00106 -0.00007 0.00014 0.00004 0.00007 -0.00004 -0.00005 -0.00004 0.00002 0.00003 0.00018 0.00026 0.00011 0.00011 0.00019 0.00003 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00035 0.00005 -0.00025 0.00037 0.00006 -0.00024 -0.00010 -0.00008 0.00000 0.00002 0.00003 0.00001 0.00002 0.00000 0.00038 0.00052 -0.00002 -0.00001 0.00037 -0.00065 0.00038 0.00001 0.00073 -0.00084 0.00027 0.00019 -0.00035 -0.00026 -0.00049 0.00014 0.00004 0.00008 -0.00070 -0.00036 0.00106 -0.00038 -0.00016 0.00054 -0.00054 -0.00011 0.00064 0.00014 0.00026 -0.00040 -0.00008 -0.00013 0.00022 0.00037 -0.00035 -0.00003 -0.00001 -0.00019 0.00046 0.00043 -0.00046 -0.00019 -0.00014 -0.00007 0.00038 -0.00013 -0.00037 0.00033 0.00111 0.00023 0.00048 -0.00040 -0.00039 -0.00026 0.00022 0.00036 0.00186 0.00183 0.00193 0.00121 0.00118 0.00128 -0.00021 -0.00035 0.00006 -0.00007 0.00005 0.00016 -0.00021 -0.00011 -0.00018 -0.00034 -0.00053 0.00009 -0.00007 -0.00025 -0.00075 -0.00062 0.00007 0.00020 0.00026 0.00016 0.00013 0.00002 -0.00024 0.00002 -0.00031 -0.00030 -0.00014 -0.00111 -0.00014 -0.00008 0.00040 -0.00034 0.00006 0.00022 0.00017 -0.00007 -0.00040 0.00024 0.00018 0.00010 -0.00017 -0.00075 0.00092 -0.00022 -0.00060 0.00082 -0.00051 0.00041 0.00010 0.00003 0.00053 -0.00056 0.00009 -0.00003 -0.00006 0.00016 -0.00003 -0.00013 0.00064 0.00044 -0.00010 0.00088 -0.00100 -0.00070 0.00023 0.00049 0.00031 0.00023 -0.00143 0.00026 0.00125 0.00026 0.00055 -0.00044 -0.00044 -0.00030 0.00025 0.00039 0.00204 0.00209 0.00204 0.00131 0.00136 0.00131 -0.00023 -0.00038 0.00006 -0.00009 0.00006 0.00018 -0.00022 -0.00010 0.00017 -0.00029 -0.00078 0.00046 0.00000 -0.00049 -0.00085 -0.00070 0.00006 0.00021 0.00028 0.00017 0.00014 0.00003 3.42635 3.54671 3.53824 3.53825 3.54919 3.51766 3.54914 2.68998 2.68733 2.87104 2.66503 2.67879 2.86280 2.66177 2.65047 2.06284 2.06333 2.06655 2.03323 2.14378 2.10618 2.07407 2.13601 2.07311 2.14574 2.00981 2.12764 2.13286 2.07188 2.07844 2.10064 2.10438 2.07816 2.09793 2.09803 2.08722 1.85240 1.85228 1.97317 1.90025 1.94038 1.94057 1.87778 1.87504 1.92251 1.87779 1.98427 1.92254 -3.14086 0.00004 0.00035 3.14125 -0.00015 3.14154 -3.14137 0.00033 -3.14020 -1.05873 1.06155 0.00100 2.08246 -2.08044 -0.00003 3.14135 -3.14153 -0.00014 -0.00007 3.14154 3.14142 -0.00015 -2.10817 0.00076 2.10971 1.03352 -3.14074 -1.03178 3.14100 -0.00039 0.00005 -3.14134 0.00017 -3.14144 -3.14152 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000500 0.000153 0.007692 0.001818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.369103e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 12 13 10 14 14 14 15 15 15 10 11 14 12 13 15 12 13 16 17 18 1.8133 1.8768 1.8725 1.8725 1.8782 1.8621 1.8782 1.4235 1.4219 1.5195 1.4102 1.4174 1.5148 1.4086 1.4028 1.0915 1.0918 1.0935 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 10 10 11 12 12 13 1 1 8 8 8 13 9 9 10 9 9 11 2 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 14 14 13 15 15 8 12 12 13 16 16 10 17 17 11 18 18 3 4 8 4 8 8 6 7 9 7 9 9 116.5049 122.8726 120.6225 118.8476 122.4189 118.7335 122.9707 115.1302 121.8991 122.202 118.6798 119.1182 120.3528 120.574 119.0732 120.1937 120.21 119.5964 106.0981 106.1024 113.0598 108.8255 111.2333 111.2267 107.5759 107.4039 110.1341 107.576 113.7721 110.1382 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0005|-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 11 11 14 14 10 10 14 14 10 10 10 11 11 11 13 13 15 15 12 12 15 15 12 12 12 13 13 13 1 1 8 8 8 8 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 1 12 1 12 13 16 13 16 2 3 4 2 3 4 10 17 10 17 11 18 11 18 5 6 7 5 6 7 9 17 9 17 9 18 9 -180.0294 -0.0129 -0.011 180.0055 0.0165 180.0143 -180.0014 -0.0036 -180.0371 -60.7809 60.7057 -0.0181 119.2382 -119.2752 0.0114 180.0082 -179.9995 -0.0027 -0.0078 179.9865 180.0027 -0.003 -120.7991 0.06 120.9223 59.19 -179.9509 -59.0886 180.0145 0.0176 -0.0008 -179.9977 -0.0065 -180.0009 -180.0042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.25659999999993 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0.00201 -1.16889 -0.42846 -0.56377 -1.11209 -0.00891 0.79819 0.87617 -2.31278 -0.61292 0.21201 0.00152 0.33920 -0.35878 0.00054 -0.31173 0.00006 -1.48757 -0.51171 0.27558 -0.00239 0.00001 -0.00037 0.35544 1.34113 -0.00035 -1.36332 1.09335 -0.12311 0.48560 -1.11274 0.00932 -0.26665 -1.74297 -0.71671 0.45426 0.00254 0.96888 -1.35203 -1.59449 0.73905 0.55079 -2.63939 0.76839 3.25790 0.00007 0.00094 0.02353 -0.03198 0.00017 0.01254 -0.00007 -0.05888 0.07233 -0.00027 -0.03023 -0.00113 -0.00052 -0.00014 0.05101 -0.05132 -0.20568 -0.00006 -0.20408 0.02251 0.04647 -0.09354 0.00670 -0.00011 0.00022 -0.06253 -0.07463 0.00347 -0.03881 -0.10757 -0.01860 -0.12631 -0.04042 0.00352 -0.00124 0.08265 -0.01711 0.00159 -0.00001 0.00003 -0.01178 -0.01683 0.00266 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97477 1.00919 1.09206 0.92426 1.79849 1.78837 1.80205 0.22703 0.22796 0.22724 0.87672 0.74735 0.91586 0.80086 0.61309 0.93437 0.74385 1.22398 0.97486 1.01007 1.09342 0.89423 1.79998 1.78469 1.80354 0.22705 0.22872 0.22681 0.89371 0.69472 0.93867 0.87602 0.48380 0.92423 0.74386 1.22398 0.97467 1.01087 1.09069 0.90109 1.80009 1.79956 1.78856 0.22724 0.22721 0.22838 0.89340 0.88738 0.74473 0.86661 0.81530 0.57014 0.74386 1.22398 0.97467 1.01087 1.09069 0.90109 1.80018 1.79935 1.78868 0.22723 0.22723 0.22837 0.89460 0.88458 0.74635 0.86847 0.81068 0.57285 0.74386 1.22398 0.97463 1.01094 1.09133 0.90050 1.80079 1.79837 1.78898 0.22710 0.22734 0.22830 0.90304 0.87174 0.75033 0.87794 0.81113 0.58106 0.74385 1.22399 0.97481 1.01009 1.09387 0.89362 1.79961 1.78517 1.80352 0.22703 0.22858 0.22674 0.88955 0.70189 0.93916 0.86398 0.49038 0.92129 0.74386 1.22398 0.97463 1.01094 1.09133 0.90049 1.80087 1.79810 1.78918 0.22709 0.22737 0.22828 0.90409 0.86817 0.75285 0.87955 0.80523 0.58537 1.17430 0.81391 0.75228 0.25998 0.86487 0.92486 0.82646 -0.30028 -0.24790 0.19335 1.17435 0.81396 0.75605 0.29521 0.86005 0.94192 0.80497 -0.32450 -0.19784 0.20734 1.17433 0.81381 0.74603 0.67435 0.92281 0.84663 0.83691 0.08195 -0.05227 0.25018 1.17436 0.81397 0.75329 0.56067 0.92803 0.94479 0.75201 0.04049 0.17301 0.22296 1.17433 0.81392 0.74975 0.55062 0.90589 0.95622 0.77136 0.02892 0.20806 0.20786 1.17435 0.81400 0.75342 0.53828 0.93275 0.93298 0.76339 0.06772 0.08621 0.21908 1.17444 0.81370 0.68447 1.15984 0.92836 0.80560 0.81513 0.21898 0.28555 0.19322 1.17446 0.81368 0.68801 1.16029 0.93401 0.80520 0.80954 0.22510 0.27069 0.18343 0.50944 0.22710 0.50579 0.21240 0.51138 0.21222 0.6979 -0.8214 -0.0035 1.0779 -145.3778 -127.9275 -135.8043 0.8955 -0.0250 0.0533 -9.0079 8.4424 0.5655 0.8955 -0.0250 0.0533 15.5310 -28.9849 -0.2861 9.7991 -2.9538 -0.0739 4.9632 -5.6073 -0.1442 0.0421 -7040.9446 -1369.6612 -721.6587 5.9818 -11.0205 32.9508 -1.6938 -10.5416 -2.5971 -1343.2611 -1245.2890 -364.5364 -0.4985 -2.7670 -18.0304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.25659999999993 AuxInfo=1/0/N:13,11,12,9,8,10,15,14,1,5,6,7,2,3,4/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClClClClClC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s1s8;s8;s9s10;s9s11;s2s3s4s8;s5s6s7s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.115704 0.000000 3.358359 2.996292 0.000000 3.356273 2.996379 3.045579 0.000000 6.497463 7.423288 8.031445 7.434840 0.000000 5.361387 8.156097 7.607277 7.607278 3.017807 0.000000 6.499084 7.423034 7.435535 8.031237 3.027482 3.017783 0.000000 2.850231 2.839950 2.806426 2.806319 5.317920 5.443270 5.317943 0.000000 4.065820 5.392477 5.371959 5.371696 2.789484 2.834787 2.789524 2.873445 0.000000 1.813274 4.207726 3.355755 3.354894 5.017263 4.464952 5.018059 1.423517 2.445502 0.000000 4.132280 3.021096 3.894527 3.894735 4.522778 5.273691 4.522147 1.421865 2.444768 2.419641 0.000000 2.727902 5.298703 4.647116 4.646369 3.897172 3.064812 3.898205 2.475812 1.410241 1.408584 2.803435 0.000000 4.615621 4.405692 5.048783 5.048879 3.238929 4.167553 3.237975 2.472915 1.417437 2.806038 1.402777 2.434501 0.000000 3.244315 1.876827 1.872519 1.872521 6.762599 6.915051 6.762654 1.519473 4.392721 2.585193 2.555682 3.881554 3.858298 0.000000 5.281266 6.827741 6.829310 6.829032 1.878228 1.862051 1.878195 4.387737 1.514837 3.851044 3.818986 2.563993 2.523552 5.906655 0.000000 5.014031 2.460474 4.123013 4.123514 5.164700 6.259179 5.163705 2.168551 3.428115 3.411863 1.091477 3.894868 2.156203 2.742098 4.679182 0.000000 2.795015 6.292556 5.308380 5.307369 4.190450 2.567084 4.192110 3.452637 2.178771 2.161166 3.895016 1.091771 3.432010 4.745395 2.798266 4.986485 0.000000 5.709002 4.920331 5.933910 5.934149 3.019158 4.556398 3.017344 3.454382 2.182826 3.899474 2.163048 3.430128 1.093519 4.718570 2.723012 2.473980 4.345197 0.000000 0.5158963 0.1457239 0.1328964 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= 200 200 200 200 200 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 7750 NPrTT= 35297 LenC2= 6132 LenP2D= 18013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.90D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 197 197 197 199 199 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -3525.76206884240 -3525.74033584393 0.021732998470 -3525.91787611123 -0.177540267301 -3525.93356829587 -0.015692184638 -3525.99260652312 -0.059038227245 -3525.99565118058 -0.003044657464 -3525.99625714093 -0.000605960353 -3525.99630882854 -0.000051687609 -3525.99631365838 -0.000004829840 -3525.99665240662 -0.000338748236 -3525.99665278864 -0.000000382020 -3525.99665256714 0.000000221497 -3525.99665300759 -0.000000440452 -3525.99665303029 -0.000000022699 -3525.99665303096 -0.000000000668 -3525.99665303108 -0.000000000121 -3525.99665303113 -0.000000000047 -3525.99665303107 0.000000000053 -3525.99665303 18 3.517058395261e+03 -1.218069466109e+04 3.228867966658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259881985. IVT= 155962 IEndB= 155962 NGot= 939524096 MDV= 684473804 LenX= 684473804 LenY= 684428419 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74586570e-01 -3.23160097e-01 -1.35881855e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 1 1 1 -0.011859537 0.050619540 0.000307823 -0.011968306 -0.049939862 -0.000371421 -0.020451621 0.019351357 0.048829907 -0.020157731 0.019994666 -0.048727457 0.015253479 -0.025670631 -0.045417150 0.014593040 0.051066343 0.000448411 0.014964377 -0.026416576 0.045081944 0.001373239 -0.004976594 -0.000029660 0.000139121 0.002321002 0.000026194 0.018424467 -0.021919390 -0.000094301 0.002447761 -0.009036956 -0.000051117 0.001109598 0.004399526 0.000033859 0.001393930 -0.008257503 -0.000051927 0.022464487 -0.003068893 0.000065647 -0.025488992 0.000692821 -0.000059294 -0.002438360 0.002715415 0.000007999 0.000587255 -0.002253503 -0.000002950 -0.000386208 0.000379238 0.000003492 0.051066343 0.020476336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3526.03678297411 -3526.03682324902 -0.000040274913 -3526.03682157067 0.000001678352 -3526.03682518624 -0.000003615563 -3526.03691511621 -0.000089929974 -3526.03691521288 -0.000000096670 -3526.03691482797 0.000000384915 -3526.03691566895 -0.000000840989 -3526.03691570250 -0.000000033545 -3526.03691570376 -0.000000001264 -3526.03691570384 -0.000000000078 -3526.03691570391 -0.000000000067 -3526.03691570382 0.000000000091 -3526.03691570 13 3.515482751831e+03 -1.203610530933e+04 3.157552326567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259881985. IVT= 155962 IEndB= 155962 NGot= 939524096 MDV= 684473804 LenX= 684473804 LenY= 684428419 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.742744 -100.737608 -100.736418 -100.736405 -100.732181 -100.731685 -100.731678 -10.102985 -10.101680 -10.011693 -9.988147 -9.982800 -9.960935 -9.957863 -9.955951 -9.221583 -9.216503 -9.215068 -9.215046 -9.211236 -9.210357 -9.210341 -7.048193 -7.043119 -7.041753 -7.041740 -7.037408 -7.037175 -7.037168 -7.033190 -7.033115 -7.028174 -7.028001 -7.026867 -7.026854 -7.026525 -7.026512 -7.023258 -7.022419 -7.021994 -7.021987 -7.021802 -7.021794 -0.883960 -0.876887 -0.839992 -0.799993 -0.781586 -0.775330 -0.773851 -0.771922 -0.745812 -0.710547 -0.657919 -0.596656 -0.592019 -0.551434 -0.503083 -0.488247 -0.466855 -0.448525 -0.443381 -0.440917 -0.434455 -0.423403 -0.414607 -0.389840 -0.385331 -0.359331 -0.334775 -0.321878 -0.319855 -0.319229 -0.312363 -0.308310 -0.305590 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5.898187 5.901202 5.909304 5.919195 5.970345 8.540742 8.628434 8.662013 8.687553 8.710299 8.732283 8.841937 22.226091 22.432540 22.478855 22.529874 22.564403 22.613838 22.669679 22.736556 217.412696 217.510641 217.539893 217.565865 217.599704 217.618881 217.751678 137.016829 137.016817 137.016919 137.016920 137.016777 137.016904 137.016905 15.962077 15.962572 15.955721 15.955136 15.954816 15.953049 15.953901 15.954075 21.398157 21.398066 21.398309 21.398319 21.398059 21.398279 21.398299 20.478309 20.478281 20.478434 20.478439 20.478530 20.478233 20.478243 20.497765 20.498131 20.497527 20.498066 20.497908 20.497910 20.498327 20.498332 20.497530 20.498008 20.498121 20.498154 20.498246 20.498283 1.977515 2.148595 2.150613 2.325711 3.113373 3.162852 3.152786 3.152326 1.980505 2.078867 2.133719 1.636363 2.398777 1.931720 1.650950 1.528262 1.871572 1.867000 1.980664 1.458673 2.075336 1.633052 2.009813 1.721972 1.337711 1.627841 1.820411 2.268358 2.280570 2.313790 2.245945 2.343589 2.339977 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-0.38439 0.00092 -0.16756 -1.02924 0.11203 -0.78257 0.04953 0.00073 -0.00448 -0.21967 0.00129 -1.26216 0.00125 -1.53896 0.76881 -0.15419 0.44964 -0.60350 0.00849 -0.51198 -1.09179 0.00825 0.94318 0.87805 -1.82608 -0.41938 -1.52771 -0.00570 0.65922 -2.83347 0.86050 3.23924 -0.00002 -0.00070 0.00034 -0.02724 -0.01098 -0.00009 0.05650 0.05187 0.00009 0.12168 0.00045 -0.05623 0.00069 0.05442 0.00152 0.00004 0.25421 -0.00212 0.08485 -0.00018 0.05028 -0.07386 0.01287 -0.00004 -0.00001 -0.05904 -0.05537 0.01745 -0.04785 -0.10639 -0.02376 -0.13130 -0.04043 -0.00428 -0.00561 -0.08837 -0.01328 0.00270 0.00000 -0.00001 -0.01120 -0.01279 0.00507 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22399 0.97506 1.00956 1.09589 0.92565 1.79946 1.78540 1.80228 0.22724 0.22860 0.22752 0.88515 0.70375 0.91523 0.85987 0.61921 0.95514 0.74388 1.22396 0.97511 1.01044 1.09698 0.90496 1.80059 1.78267 1.80331 0.22732 0.22935 0.22719 0.89732 0.66273 0.93167 0.91349 0.52624 0.94532 0.74388 1.22395 0.97501 1.01105 1.09631 0.91090 1.79966 1.79940 1.78730 0.22757 0.22756 0.22885 0.88402 0.88113 0.72344 0.88713 0.85665 0.61941 0.74388 1.22395 0.97501 1.01105 1.09631 0.91090 1.79977 1.79917 1.78742 0.22756 0.22758 0.22884 0.88537 0.87817 0.72504 0.88903 0.85226 0.62189 0.74388 1.22396 0.97496 1.01115 1.09537 0.91118 1.80064 1.79789 1.78787 0.22745 0.22776 0.22882 0.89683 0.86085 0.73038 0.90489 0.84211 0.63009 0.74387 1.22396 0.97512 1.01038 1.09803 0.90484 1.79984 1.78349 1.80324 0.22732 0.22914 0.22710 0.88850 0.67479 0.93172 0.89459 0.53720 0.93944 0.74388 1.22396 0.97496 1.01115 1.09538 0.91117 1.80072 1.79762 1.78805 0.22744 0.22779 0.22880 0.89795 0.85736 0.73276 0.90644 0.83697 0.63365 1.17436 0.81397 0.75403 0.32537 0.85736 0.91448 0.81912 -0.32246 -0.23809 0.20054 1.17438 0.81399 0.75808 0.32815 0.85246 0.93615 0.80161 -0.33525 -0.17938 0.21133 1.17448 0.81384 0.74185 0.72963 0.90553 0.80672 0.82241 0.06481 -0.05967 0.24308 1.17439 0.81398 0.75568 0.56215 0.92414 0.94046 0.74696 0.03729 0.15766 0.22625 1.17436 0.81393 0.75283 0.55337 0.90159 0.95604 0.76347 0.00898 0.20050 0.21104 1.17438 0.81401 0.75526 0.54675 0.92644 0.93334 0.75583 0.07489 0.09645 0.21652 1.17483 0.81369 0.69685 1.14761 0.88310 0.73846 0.75511 0.16477 0.24135 0.19331 1.17484 0.81366 0.69946 1.14561 0.89076 0.74023 0.74706 0.16747 0.24489 0.18698 0.50892 0.22749 0.50554 0.20753 0.51048 0.21164 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C H H H 0.017139 0.097463 0.116762 0.116775 0.103934 0.107417 0.103960 0.701309 0.638483 -0.242667 -0.338965 -0.336115 -0.293883 -0.809081 -0.810941 0.263599 0.286929 0.277881 0.00000 3.08260243e-01 -3.93418037e-01 -1.59815543e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7835 -1.0000 -0.0041 1.2704 -147.8937 -128.5197 -136.1576 1.1612 -0.0302 0.0534 -10.3701 9.0040 1.3661 1.1612 -0.0302 0.0534 12.8252 -28.4695 -0.2985 11.1895 -1.9069 -0.0694 3.9980 -5.8110 -0.1439 0.0636 -7374.1554 -1513.4543 -797.0328 -12.9983 -11.6432 19.0976 -1.8858 -10.9503 -2.9616 -1419.8322 -1301.4470 -404.0049 -0.6393 -2.8406 -26.6758 0 -3526.0369157 3.551E-9 1.353E-4 -7.709879,6.6942405,1.0156386,0.8633025,-0.0224752,0.0396736 C01 [X(C8H3Cl7)] 0.3082602 -0.393418 -0.0015982 @ -0.000140685 -0.000113561 0.000027304 0.000015213 -0.000105619 -0.000006191 0.000202549 0.000050129 -0.000056571 0.000170408 0.000011382 0.000048049 -0.000002132 0.000024905 -0.000020137 -0.000320210 -0.000274957 -0.000003457 -0.000005794 0.000023933 0.000025804 -0.000371214 0.000120518 -0.000021575 0.000170221 0.000042814 -0.000001251 0.000055461 0.000003855 -0.000014045 0.000381470 0.000002826 0.000020177 -0.000024094 -0.000047063 0.000008940 -0.000386598 -0.000052687 -0.000003280 -0.000136017 0.000194736 -0.000004976 0.000281556 0.000194253 0.000001291 0.000045999 -0.000113947 0.000000442 0.000049311 0.000071468 0.000001020 0.000014557 -0.000032986 -0.000001548 344.25659999999993 AuxInfo=1/0/N:13,11,12,9,8,10,15,14,1,5,6,7,2,3,4/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClClClClClC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s1s8;s8;s9s10;s9s11;s2s3s4s8;s5s6s7s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000287018 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H3Cl7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 344.25659999999993 0 1 AuxInfo=1/0/N:13,11,12,9,8,10,15,14,1,5,6,7,2,3,4/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClClClClClC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s1s8;s8;s9s10;s9s11;s2s3s4s8;s5s6s7s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9288.inp" -scrdir="/scratch/" chk=000287018-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 000287018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000386 0.000135 0.006592 0.001916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.697970e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1837.0333285178 212 456 212 85 85 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.25659999999993 AuxInfo=1/0/N:13,11,12,9,8,10,15,14,1,5,6,7,2,3,4/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClClClClClC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s1s8;s8;s9s10;s9s11;s2s3s4s8;s5s6s7s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.115704 0.000000 3.358360 2.996291 0.000000 3.356274 2.996378 3.045579 0.000000 6.497463 7.423288 8.031446 7.434839 0.000000 5.361387 8.156097 7.607277 7.607278 3.017807 0.000000 6.499084 7.423034 7.435535 8.031237 3.027482 3.017782 0.000000 2.850231 2.839951 2.806426 2.806319 5.317919 5.443270 5.317942 0.000000 4.065821 5.392477 5.371959 5.371696 2.789483 2.834787 2.789524 2.873445 0.000000 1.813274 4.207726 3.355756 3.354895 5.017263 4.464952 5.018058 1.423517 2.445502 0.000000 4.132281 3.021096 3.894527 3.894735 4.522778 5.273691 4.522147 1.421865 2.444767 2.419641 0.000000 2.727903 5.298703 4.647116 4.646370 3.897172 3.064811 3.898205 2.475812 1.410241 1.408585 2.803435 0.000000 4.615621 4.405692 5.048783 5.048878 3.238929 4.167554 3.237975 2.472915 1.417436 2.806038 1.402777 2.434501 0.000000 3.244315 1.876827 1.872519 1.872521 6.762598 6.915051 6.762654 1.519472 4.392720 2.585193 2.555682 3.881554 3.858298 0.000000 5.281266 6.827741 6.829310 6.829032 1.878227 1.862051 1.878195 4.387737 1.514836 3.851043 3.818986 2.563993 2.523552 5.906655 0.000000 5.014031 2.460474 4.123013 4.123514 5.164701 6.259180 5.163705 2.168551 3.428115 3.411863 1.091478 3.894868 2.156203 2.742098 4.679182 0.000000 2.795015 6.292556 5.308380 5.307369 4.190449 2.567084 4.192110 3.452637 2.178772 2.161166 3.895016 1.091771 3.432010 4.745395 2.798267 4.986485 0.000000 5.709002 4.920332 5.933910 5.934149 3.019159 4.556398 3.017344 3.454382 2.182827 3.899475 2.163048 3.430128 1.093519 4.718569 2.723012 2.473980 4.345197 0.000000 C8H3Cl7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.25659999999993 AuxInfo=1/0/N:13,11,12,9,8,10,15,14,1,5,6,7,2,3,4/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClClClClClC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s1s8;s8;s9s10;s9s11;s2s3s4s8;s5s6s7s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.5158964 0.1457239 0.1328964 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= 7750 NPrTT= 35297 LenC2= 6132 LenP2D= 18013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.90D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -3525.80391609030 -3525.66586083207 0.138055258223 -3525.98084051744 -0.314979685365 -3525.97475342104 0.006087096401 -3526.03348857922 -0.058735158185 -3526.03581770114 -0.002329121920 -3526.03674804661 -0.000930345470 -3526.03681926965 -0.000071223036 -3526.03682499830 -0.000005728652 -3526.03691484882 -0.000089850514 -3526.03691463974 0.000000209073 -3526.03691481234 -0.000000172592 -3526.03691545827 -0.000000645939 -3526.03691548700 -0.000000028724 -3526.03691548848 -0.000000001484 -3526.03691548861 -0.000000000125 -3526.03691548858 0.000000000025 -3526.03691548866 -0.000000000083 -3526.03691549 18 3.515482749665e+03 -1.203610533705e+04 3.157552343380e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882321. IVT= 156298 IEndB= 156298 NGot= 939524096 MDV= 684473468 LenX= 684473468 LenY= 684428083 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= 22578 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259731960. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.89D-14 1.75D-09 XBig12= 3.67D+02 1.19D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.89D-14 1.75D-09 XBig12= 6.94D+01 2.30D+00. 54 vectors produced by pass 2 Test12= 1.89D-14 1.75D-09 XBig12= 8.69D-01 1.11D-01. 54 vectors produced by pass 3 Test12= 1.89D-14 1.75D-09 XBig12= 1.89D-03 6.14D-03. 54 vectors produced by pass 4 Test12= 1.89D-14 1.75D-09 XBig12= 2.16D-06 1.47D-04. 22 vectors produced by pass 5 Test12= 1.89D-14 1.75D-09 XBig12= 4.73D-10 2.37D-06. 3 vectors produced by pass 6 Test12= 1.89D-14 1.75D-09 XBig12= 8.28D-14 2.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 295 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.998 9.218 162.520 -0.007 -0.002 112.364 322.097 27.824 355.471 -0.020 -0.003 218.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT980.600S 2018-04-15T21:14:55.000+02:00 -100.74274 -100.73761 -100.73642 -100.73641 -100.73218 -100.73169 -100.73168 -10.10298 -10.10168 -10.01169 -9.98815 -9.98280 -9.96093 -9.95786 -9.95595 -9.22158 -9.21650 -9.21507 -9.21505 -9.21124 -9.21036 -9.21034 -7.04819 -7.04312 -7.04175 -7.04174 -7.03741 -7.03718 -7.03717 -7.03319 -7.03311 -7.02817 -7.02800 -7.02687 -7.02685 -7.02652 -7.02651 -7.02326 -7.02242 -7.02199 -7.02199 -7.02180 -7.02179 -0.88396 -0.87689 -0.83999 -0.79999 -0.78159 -0.77533 -0.77385 -0.77192 -0.74581 -0.71055 -0.65792 -0.59666 -0.59202 -0.55143 -0.50308 -0.48825 -0.46686 -0.44853 -0.44338 -0.44092 -0.43445 -0.42340 -0.41461 -0.38984 -0.38533 -0.35933 -0.33478 -0.32188 -0.31986 -0.31923 -0.31236 -0.30831 -0.30559 -0.29926 -0.29912 -0.29327 -0.28867 -0.28137 -0.27652 -0.27517 -0.26971 -0.25439 -0.12637 -0.10974 -0.10580 -0.08445 -0.07174 -0.06862 -0.06352 -0.04104 -0.01161 0.06841 0.08587 0.11313 0.12544 0.13688 0.14593 0.18104 0.18659 0.21949 0.23284 0.25769 0.26123 0.27878 0.29049 0.30479 0.30683 0.31208 0.31554 0.32884 0.33625 0.34292 0.36099 0.37157 0.37753 0.37993 0.38984 0.39838 0.43313 0.43414 0.45586 0.47675 0.51356 0.53098 0.54347 0.56397 0.57608 0.58287 0.58706 0.59448 0.60183 0.60998 0.61516 0.63440 0.64138 0.65863 0.66127 0.68949 0.68953 0.70201 0.71819 0.71857 0.72441 0.72729 0.73509 0.74549 0.76616 0.78668 0.83671 0.86579 0.88434 0.89999 0.90885 0.91534 0.94720 0.95421 0.96928 0.97189 1.02213 1.04803 1.06273 1.08742 1.16722 1.22159 1.30786 1.41868 5.81336 5.81855 5.83162 5.83974 5.85275 5.85558 5.86255 5.87131 5.87344 5.87706 5.88094 5.88339 5.88374 5.88443 5.88532 5.89072 5.89819 5.90120 5.90930 5.91919 5.97035 8.54074 8.62843 8.66201 8.68755 8.71030 8.73228 8.84194 22.22609 22.43254 22.47885 22.52987 22.56440 22.61384 22.66968 22.73656 217.41270 217.51064 217.53989 217.56587 217.59970 217.61888 217.75168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C H H H 0.017139 0.097463 0.116760 0.116776 0.103932 0.107416 0.103962 0.701308 0.638482 -0.242666 -0.338963 -0.336115 -0.293882 -0.809080 -0.810940 0.263598 0.286929 0.277881 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 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C 0.017139 0.097463 0.116760 0.116776 0.103932 0.107416 0.103962 0.701308 0.638482 -0.242666 -0.075365 -0.049186 -0.016001 -0.809080 -0.810940 0.00000 -3.08080611e-01 -3.93561539e-01 8.86282007e-05 1.99998003e+02 9.21780772e+00 1.62519872e+02 -6.78225814e-03 -2.16088276e-03 1.12363629e+02 -3.8784 -0.0032 -0.0021 0.0021 4.5994 5.9950 12.0323 38.0729 54.3756 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 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 11.5432 38.0688 54.3680 104.1279 118.9535 145.0420 159.4162 164.4947 191.0295 202.6440 207.5985 246.2212 259.6054 279.3769 282.7538 316.9483 359.3040 385.8626 387.0322 435.9831 441.8231 444.1332 565.5427 616.8815 655.9873 673.8068 703.7826 715.0234 758.9128 759.5871 824.1127 841.0003 900.1916 919.2585 965.7438 1038.3427 1173.2972 1201.7315 1204.0261 1276.5919 1351.5084 1384.3737 1466.7731 1549.1852 1604.7387 3165.5131 3186.2244 3191.7607 25.3476 20.7058 11.2817 20.3248 10.4585 30.4083 8.3427 30.4278 31.9003 25.6778 13.9766 21.4728 21.4849 25.9970 16.1836 17.8524 30.6825 6.4225 14.3555 7.9860 9.6055 3.8408 6.1504 9.5451 8.1521 8.6006 4.2799 11.7097 4.0910 10.4088 8.3461 1.5885 1.5158 8.1026 1.3788 3.5099 1.5027 3.6513 2.6940 1.3607 4.4468 4.5368 2.5776 7.8144 6.9302 1.0900 1.0919 1.0947 0.0020 0.0177 0.0196 0.1298 0.0872 0.3769 0.1249 0.4851 0.6859 0.6213 0.3549 0.7670 0.8531 1.1955 0.7623 1.0566 2.3338 0.5634 1.2670 0.8944 1.1048 0.4464 1.1590 2.1401 2.0669 2.3006 1.2490 3.5273 1.3882 3.5384 3.3397 0.6619 0.7237 4.0341 0.7576 2.2296 1.2188 3.1068 2.3010 1.3065 4.7856 5.1228 3.2673 11.0497 10.5148 6.4352 6.5312 6.5705 0.0882 0.4034 0.3017 1.3971 0.0124 0.0021 0.2580 0.0658 0.4912 2.0574 0.2702 0.0208 0.4970 5.2871 1.2905 5.0113 0.1980 0.0196 8.3471 12.5771 30.1802 0.1833 59.4337 5.7366 23.1529 60.7246 337.7847 175.4666 2.9376 11.2559 184.3270 0.0142 4.1515 8.3438 0.1510 28.3660 23.7344 82.5468 61.1439 23.8106 38.6087 38.2612 9.2284 16.0591 7.7906 0.1162 4.4531 0.9319 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 1 1 1 0.00 0.00 0.27 0.00 0.00 -0.23 0.02 0.17 0.07 -0.02 -0.17 0.07 0.09 0.34 0.20 0.00 0.00 -0.40 -0.09 -0.34 0.20 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 0.08 0.00 0.00 -0.19 0.00 0.00 0.06 0.00 0.00 -0.21 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.29 0.00 0.00 0.16 0.00 0.00 -0.33 0.00 0.00 -0.27 0.00 0.00 0.03 0.29 0.07 0.19 -0.29 -0.07 0.19 0.23 -0.04 0.09 0.00 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