Gaussian 09 GINC-KIMIK2027 CBGUSER 000074908 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 191.01299999999992 0 1 AuxInfo=1/0/N:12,8,11,9,5,6,4,10,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s3;s4;s5;s2s6s9;s7;s8s11;s5;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10059.inp" -scrdir="/scratch/" chk=000074908.chk nprocshared=4 mem=7GB #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 000074908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 11 11 12 7 10 4 5 7 6 8 9 13 10 14 11 12 15 10 16 12 17 18 1.7354 1.721 1.4152 1.4046 1.4044 1.4043 1.4045 1.3951 1.0866 1.395 1.089 1.3951 1.3952 1.0881 1.3918 1.0872 1.3918 1.0873 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 9 4 4 10 1 1 3 4 4 12 5 5 10 2 2 6 7 7 12 8 8 11 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 7 6 8 8 9 13 13 10 14 14 3 11 11 12 15 15 10 16 16 6 9 9 12 17 17 11 18 18 119.2765 119.2764 121.4471 119.2811 119.2797 121.4393 120.6684 122.1884 117.1432 120.6767 119.727 119.5964 123.0877 116.2335 120.6787 120.6746 120.5525 118.7729 120.0502 119.157 120.7928 119.9824 119.9704 120.0472 120.0498 121.0717 118.8785 120.0408 119.9371 120.0221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 13 13 4 4 14 14 1 1 3 3 4 4 15 15 5 5 16 16 7 7 17 17 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 12 6 8 6 8 9 13 9 13 1 11 1 11 10 14 10 14 12 15 12 15 10 16 10 16 2 9 2 9 12 17 12 17 11 18 11 18 2 6 2 6 8 18 8 18 0.005 180.0 -180.0 -0.005 -0.005 179.9909 -179.9999 -0.0041 179.9506 0.0097 -0.0545 -179.9954 -0.0049 179.9973 -179.9998 0.0023 0.0002 -179.9911 179.9951 0.0039 0.0049 179.999 -179.9912 0.0029 -179.9866 0.0048 0.0112 -179.9974 -179.9544 0.0397 -0.0096 179.9844 0.0 -179.9987 179.9914 -0.0073 179.9867 -0.0047 -0.0074 -179.9988 0.0047 -179.9966 -179.9895 0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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= 4278 NPrTT= 21178 LenC2= 3912 LenP2D= 13458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.15D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01980 0.01996 0.02001 0.02083 0.02089 0.02091 0.02092 0.02093 0.02094 0.02162 0.02166 0.02168 0.02169 0.02180 0.02181 0.13347 0.16000 0.16000 0.16001 0.16015 0.16040 0.17605 0.22095 0.22463 0.23659 0.24063 0.24834 0.24997 0.25242 0.27911 0.32762 0.34930 0.35043 0.35135 0.35168 0.35222 0.35273 0.38626 0.41326 0.41944 0.43627 0.44563 0.45659 0.45710 0.45796 0.46462 0.46722 0.49914 RFO step: Lambda=-4.98513284D-06. 1 2 0.00060192 0.00000058 0.00000045 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D37 D38 D39 D40 D41 D42 D43 D44 3.45496 3.44358 2.74828 2.70897 2.71094 2.71109 2.71054 2.63676 2.06734 2.62595 2.06858 2.63026 2.63597 2.07032 2.69514 2.06681 2.70352 2.06676 2.06904 2.07586 2.04316 2.16417 2.07804 2.09136 2.11379 2.11333 2.07696 2.09290 2.08831 2.08537 2.10951 2.07875 2.06190 2.14254 2.10330 2.07666 2.10323 2.07881 2.11165 2.09272 2.08714 2.06402 2.13203 2.08052 2.09996 2.10270 2.10550 2.10297 2.07472 -0.00003 3.14157 3.14158 -0.00001 0.00003 -3.14158 -3.14157 0.00000 3.14159 0.00005 0.00002 -3.14152 0.00001 -3.14159 -3.14159 0.00000 -0.00005 3.14159 3.14155 0.00000 -0.00002 3.14156 3.14159 -0.00001 3.14158 0.00000 -0.00001 -3.14159 -3.14158 0.00000 -0.00004 3.14154 0.00006 -3.14154 -3.14157 0.00001 -3.14158 0.00001 0.00002 -3.14158 -0.00002 3.14158 3.14159 0.00000 0.00034 0.00016 -0.00046 -0.00041 -0.00072 -0.00008 -0.00038 0.00021 -0.00007 0.00009 -0.00014 0.00003 0.00013 -0.00005 -0.00071 -0.00012 -0.00016 -0.00013 -0.00011 0.00025 0.00000 -0.00024 -0.00002 0.00007 -0.00005 -0.00015 0.00019 -0.00004 -0.00025 0.00016 0.00009 0.00031 -0.00052 0.00021 0.00004 0.00007 -0.00010 -0.00008 0.00002 0.00006 -0.00012 -0.00014 0.00026 -0.00015 0.00022 -0.00007 -0.00017 0.00004 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00197 0.00193 -0.00028 -0.00016 -0.00032 0.00015 -0.00004 -0.00016 -0.00009 -0.00054 -0.00019 -0.00055 -0.00035 -0.00008 -0.00029 -0.00025 0.00017 -0.00022 -0.00009 0.00033 -0.00075 0.00042 0.00000 0.00018 -0.00018 -0.00010 -0.00065 0.00075 -0.00076 0.00013 0.00063 -0.00055 -0.00050 0.00105 0.00020 -0.00044 0.00024 -0.00059 0.00079 -0.00020 -0.00026 -0.00085 0.00111 -0.00053 0.00047 0.00006 -0.00015 0.00043 -0.00028 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00042 -0.00086 -0.00077 -0.00142 -0.00016 -0.00077 0.00060 -0.00011 0.00060 -0.00027 0.00046 0.00061 -0.00005 -0.00124 -0.00014 -0.00027 -0.00019 -0.00022 0.00084 0.00026 -0.00110 -0.00005 0.00006 -0.00001 -0.00069 0.00147 -0.00078 -0.00065 0.00071 -0.00006 0.00156 -0.00174 0.00018 0.00012 0.00067 -0.00079 0.00004 -0.00047 0.00043 -0.00039 -0.00011 0.00050 -0.00021 0.00088 -0.00067 -0.00040 -0.00033 0.00073 0.00003 0.00003 0.00002 0.00001 -0.00005 -0.00001 -0.00003 0.00001 0.00005 -0.00008 0.00004 -0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00008 0.00000 0.00007 -0.00001 0.00003 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 -0.00004 0.00007 0.00009 -0.00010 -0.00008 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00210 0.00151 -0.00114 -0.00093 -0.00174 -0.00001 -0.00081 0.00043 -0.00020 0.00006 -0.00046 -0.00009 0.00026 -0.00014 -0.00153 -0.00039 -0.00010 -0.00041 -0.00030 0.00117 -0.00050 -0.00068 -0.00004 0.00024 -0.00020 -0.00079 0.00082 -0.00003 -0.00140 0.00084 0.00056 0.00101 -0.00224 0.00123 0.00032 0.00023 -0.00055 -0.00055 0.00032 0.00023 -0.00065 -0.00095 0.00161 -0.00074 0.00135 -0.00061 -0.00055 0.00010 0.00045 0.00003 0.00002 0.00002 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00004 -0.00006 0.00002 -0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00007 0.00000 0.00006 -0.00001 0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00003 0.00005 0.00007 -0.00008 -0.00007 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 3.45706 3.44510 2.74714 2.70804 2.70919 2.71108 2.70973 2.63720 2.06715 2.62601 2.06812 2.63017 2.63623 2.07018 2.69361 2.06642 2.70342 2.06635 2.06874 2.07703 2.04266 2.16349 2.07799 2.09160 2.11359 2.11254 2.07777 2.09287 2.08690 2.08621 2.11007 2.07975 2.05966 2.14377 2.10362 2.07689 2.10268 2.07826 2.11197 2.09295 2.08648 2.06306 2.13364 2.07978 2.10131 2.10210 2.10494 2.10307 2.07517 0.00000 3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 -3.14156 -0.00001 0.00004 3.14158 0.00000 3.14159 -3.14158 0.00001 0.00002 3.14158 -3.14158 -0.00002 0.00001 -3.14158 3.14159 -0.00001 3.14159 0.00000 0.00000 -3.14159 3.14156 -0.00003 0.00001 -3.14157 -0.00002 3.14158 -3.14159 0.00001 3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000721 0.000174 0.003125 0.000602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.650645e-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 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 11 11 12 7 10 4 5 7 6 8 9 13 10 14 11 12 15 10 16 12 17 18 1.8283 1.8223 1.4543 1.4335 1.4346 1.4346 1.4344 1.3953 1.094 1.3896 1.0946 1.3919 1.3949 1.0956 1.4262 1.0937 1.4306 1.0937 1.0949 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 5 3 3 6 3 3 9 4 4 10 1 1 3 4 4 12 5 5 10 2 2 6 7 7 12 8 8 11 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 7 6 8 8 9 13 13 10 14 14 3 11 11 12 15 15 10 16 16 6 9 9 12 17 17 11 18 18 118.9379 117.0643 123.9978 119.0627 119.8261 121.1112 121.0846 119.001 119.9144 119.6511 119.4832 120.8658 119.1034 118.1379 122.7586 120.5099 118.9839 120.5061 119.1071 120.9888 119.904 119.5841 118.2594 122.1566 119.2049 120.3191 120.476 120.6361 120.4914 118.8725 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 13 13 4 4 14 14 1 1 3 3 4 4 15 15 5 5 16 16 7 7 17 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 6 8 6 8 9 13 9 13 1 11 1 11 10 14 10 14 12 15 12 15 10 16 10 16 2 9 2 9 12 17 12 17 11 18 11 18 2 6 2 6 8 18 8 -0.0015 179.9987 -180.0007 -0.0004 0.002 -179.9992 180.001 -0.0001 -180.0 0.003 0.0009 180.004 0.0006 180.0004 -179.9997 0.0001 -0.0029 179.9996 -180.0026 -0.0001 -0.0014 -180.0017 179.9998 -0.0005 179.9995 0.0001 -0.0003 -179.9998 180.0007 0.0001 -0.0024 -180.003 0.0037 180.003 -179.9989 0.0005 180.0009 0.0003 0.0012 180.0007 -0.0011 -180.0004 179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.01299999999992 AuxInfo=1/0/N:12,8,11,9,5,6,4,10,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s3;s4;s5;s2s6s9;s7;s8s11;s5;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.044563 0.000000 2.764933 4.529455 0.000000 4.061046 4.014015 1.415153 0.000000 3.095131 3.998090 1.404553 2.432994 0.000000 5.197481 2.703288 2.432848 1.404319 2.788859 0.000000 1.735370 5.933777 1.404403 2.432863 2.450169 3.712057 0.000000 4.521839 5.150937 2.432978 1.404490 3.712350 2.449946 2.788837 0.000000 4.487895 2.700387 2.432664 2.808386 1.395060 2.414010 3.723776 4.212806 0.000000 5.370439 1.721042 2.808413 2.432543 2.414063 1.395040 4.212744 3.723665 1.391755 0.000000 2.664247 6.743108 2.432709 2.808480 3.723941 4.212729 1.395118 2.414093 4.865316 5.060378 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Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74381 1.22404 0.97449 1.00954 1.08957 0.91925 1.79939 1.78716 1.80224 0.22716 0.22804 0.22753 0.88553 0.73083 0.91511 0.86615 0.61377 0.95787 0.74381 1.22405 0.97435 1.00988 1.08805 0.92284 1.78353 1.80320 1.80226 0.22821 0.22685 0.22759 0.68639 0.93412 0.91486 0.52883 0.93881 0.96125 1.17424 0.81376 0.75676 0.36972 0.92101 0.93523 0.80608 -0.21099 -0.23638 0.19730 1.17428 0.81377 0.76169 0.37460 0.93772 0.92806 0.78415 -0.12907 -0.29534 0.19982 1.17434 0.81399 0.75327 0.53852 0.92402 0.95267 0.75510 0.07244 0.15260 0.23904 1.17431 0.81395 0.74866 0.53855 0.91918 0.93978 0.78221 0.04865 0.19108 0.23012 1.17434 0.81381 0.74438 0.69103 0.94403 0.81567 0.83925 0.05853 0.02357 0.26246 1.17433 0.81401 0.75266 0.53890 0.92867 0.93968 0.76700 0.12075 0.16360 0.24563 1.17434 0.81404 0.75283 0.51248 0.94032 0.92432 0.77103 0.05725 0.04248 0.22776 1.17436 0.81396 0.75199 0.61688 0.80397 0.96834 0.83346 -0.06209 0.03293 0.25367 1.17434 0.81405 0.75375 0.50175 0.94866 0.91430 0.77392 0.15893 -0.02287 0.22743 1.17437 0.81412 0.75619 0.50980 0.93752 0.93499 0.75599 0.04268 0.06603 0.23985 0.51524 0.22157 0.51484 0.22273 0.51884 0.23357 0.51559 0.22581 0.51570 0.22564 0.51904 0.23974 0.9173 -1.1110 -0.0001 1.4408 -83.2214 -74.5767 -86.6325 -5.2122 -0.0008 0.0024 -1.7445 6.9001 -5.1557 -5.2122 -0.0008 0.0024 66.2556 -46.3183 0.0082 3.1584 -21.3514 0.0016 8.4012 -11.0057 0.0000 -0.0020 -2775.2388 -919.9490 -95.1522 -172.5600 0.0166 -147.5743 0.0337 0.0287 0.0183 -604.6043 -502.3014 -197.4152 0.0059 -0.0004 -35.8639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.01299999999992 AuxInfo=1/0/N:12,8,11,9,5,6,4,10,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s3;s4;s5;s2s6s9;s7;s8s11;s5;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.204585 0.000000 2.819927 4.651292 0.000000 4.156929 4.124469 1.454328 0.000000 3.152036 4.096752 1.433524 2.487486 0.000000 5.309313 2.784228 2.490045 1.434645 2.844857 0.000000 1.828284 6.084541 1.434566 2.464055 2.532347 3.777632 0.000000 4.648607 5.279775 2.499497 1.434354 3.798930 2.498420 2.820639 0.000000 4.544311 2.795659 2.463195 2.858683 1.395314 2.464679 3.797800 4.292971 0.000000 5.440844 1.822266 2.829277 2.441656 2.432492 1.389593 4.262278 3.759071 1.426206 0.000000 2.771299 6.898129 2.481159 2.852136 3.807963 4.286743 1.391871 2.454856 4.944098 5.112751 0.000000 4.111008 6.543802 2.866490 2.456551 4.299380 3.771142 2.434597 1.394896 5.135657 4.898206 1.430642 0.000000 2.688904 4.955797 2.184598 3.476650 1.093989 3.938846 2.775826 4.679240 2.160143 3.428780 4.162540 4.943737 0.000000 6.290251 2.922904 3.482565 2.191411 3.939480 1.094645 4.652731 2.728436 3.457633 2.165632 4.923534 4.117595 5.033466 0.000000 5.744153 5.346031 3.486680 2.186446 4.671251 2.719937 3.916200 1.095564 4.924626 4.102360 3.451494 2.167375 5.628568 2.490357 0.000000 5.146760 2.909398 3.459868 3.952132 2.171302 3.444333 4.698610 5.386474 1.093708 2.187597 5.928048 6.208442 2.504033 4.346343 5.997381 0.000000 2.884627 7.976603 3.467607 3.945818 4.691462 5.380425 2.161105 3.443940 5.916527 6.180320 1.093683 2.197728 4.864132 6.000704 4.354070 6.852123 0.000000 4.952501 7.445266 3.961213 3.453149 5.394241 4.661919 3.418567 2.166659 6.206776 5.877613 2.181338 1.094891 6.020644 4.825864 2.506595 7.286191 2.514068 0.000000 1.4253873 0.4101982 0.3185313 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= 143 143 143 143 143 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 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= 4278 NPrTT= 21178 LenC2= 3900 LenP2D= 13334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.32D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1303.85000221817 -1303.88368672333 -0.033684505155 -1304.03825681083 -0.154570087500 -1304.03330962291 0.004947187920 -1304.08234642079 -0.049036797882 -1304.08557126559 -0.003224844802 -1304.08576429577 -0.000193030182 -1304.08581839710 -0.000054101323 -1304.08582011238 -0.000001715282 -1304.08587582588 -0.000055713504 -1304.08587590671 -0.000000080831 -1304.08587583473 0.000000071982 -1304.08587606573 -0.000000230999 -1304.08587607260 -0.000000006869 -1304.08587607361 -0.000000001010 -1304.08587607365 -0.000000000041 -1304.08587607365 0.000000000000 -1304.08587607365 0.000000000004 -1304.08587607 18 1.300382217353e+03 -4.653499013945e+03 1.261420664658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60880065e-01 -4.37115421e-01 -5.63687055e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.011163714 0.038073587 0.000007841 -0.044756144 -0.006480744 -0.000004402 0.003438946 0.021935539 0.000029184 -0.001636447 -0.009284931 -0.000005695 -0.022008277 0.012751560 -0.000004611 -0.021612830 -0.002617204 0.000000377 0.016513204 -0.035783695 -0.000050062 0.014810980 -0.018593198 -0.000008756 0.009959479 0.025124159 0.000010157 0.033143236 -0.019348366 -0.000002091 0.010438618 0.017307194 0.000018699 -0.013967425 -0.020637532 0.000009441 0.005896186 0.002918374 -0.000003823 -0.000917247 -0.004104278 0.000002306 -0.004183402 -0.003972106 0.000002650 -0.004488920 0.002908869 0.000000825 0.004314937 0.003946977 0.000000550 0.003891394 -0.004144204 -0.000002589 0.044756144 0.014183003 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1304.10038114143 -1304.10045438201 -0.000073240584 -1304.10044014964 0.000014232368 -1304.10046261316 -0.000022463521 -1304.10046336359 -0.000000750426 -1304.10046346114 -0.000000097546 -1304.10046347028 -0.000000009141 -1304.10046347119 -0.000000000911 -1304.10046347139 -0.000000000205 -1304.10046347141 -0.000000000014 -1304.10046347139 0.000000000015 -1304.10046347 11 1.299515200460e+03 -4.619244484383e+03 1.244813450049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712915 -100.710452 -9.979466 -9.978840 -9.944947 -9.944556 -9.932465 -9.931257 -9.931061 -9.929777 -9.929623 -9.926096 -9.191950 -9.189469 -7.017598 -7.015234 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-0.95153 -2.24279 1.01756 2.14767 0.89205 0.12106 0.18513 -1.78631 -2.52020 0.00001 0.00000 0.02369 0.04855 -0.04812 0.05762 -0.13263 -0.08698 -0.04604 0.04591 -0.11107 -0.00619 -0.02291 0.02722 -0.05641 0.05361 0.05051 -0.02156 -0.02799 -0.02054 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97474 1.00994 1.08930 0.92621 1.79979 1.78532 1.80239 0.22747 0.22867 0.22782 0.88623 0.70127 0.91354 0.90072 0.63543 0.97601 0.74383 1.22402 0.97463 1.01031 1.08856 0.92872 1.78215 1.80295 1.80241 0.22888 0.22723 0.22789 0.66148 0.92655 0.91301 0.56958 0.95984 0.97965 1.17433 0.81383 0.75325 0.43498 0.90369 0.91585 0.79505 -0.21749 -0.22551 0.20816 1.17437 0.81383 0.75722 0.44697 0.91800 0.90948 0.77273 -0.11211 -0.30265 0.21059 1.17438 0.81401 0.75421 0.54429 0.91686 0.94417 0.75189 0.06922 0.15048 0.23841 1.17434 0.81398 0.74991 0.54759 0.90740 0.94157 0.77842 0.06139 0.17867 0.23288 1.17449 0.81382 0.74408 0.71363 0.92098 0.77998 0.83009 0.03227 0.02046 0.26012 1.17437 0.81404 0.75309 0.54900 0.92292 0.93045 0.76336 0.12591 0.15507 0.24649 1.17438 0.81408 0.75393 0.52985 0.93554 0.91266 0.76672 0.05732 0.04629 0.23081 1.17450 0.81397 0.74963 0.65616 0.75744 0.95236 0.82279 -0.04649 -0.01681 0.25145 1.17438 0.81410 0.75370 0.52480 0.94750 0.89977 0.77041 0.15276 -0.01757 0.23052 1.17441 0.81415 0.75591 0.52673 0.93302 0.91913 0.75353 0.03590 0.07155 0.24287 0.51055 0.22572 0.51068 0.22407 0.51469 0.23862 0.51095 0.22929 0.51100 0.23001 0.51450 0.24814 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl C C C C C C C C C C H H H H H H -0.052715 -0.051679 0.443864 0.411578 -0.357925 -0.386146 -0.289922 -0.434682 -0.221585 -0.115016 -0.250367 -0.227200 0.263729 0.265252 0.246691 0.259760 0.258995 0.237367 0.00000 4.64112906e-01 -5.67998250e-01 -7.54835342e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1797 -1.4437 -0.0002 1.8644 -84.9023 -74.5266 -87.3804 -6.2337 -0.0008 0.0010 -2.6325 7.7432 -5.1107 -6.2337 -0.0008 0.0010 77.0463 -51.4365 -0.0111 2.0528 -23.9231 -0.0051 9.2243 -12.0702 -0.0052 -0.0006 -2908.7019 -969.0739 -96.6010 -193.8207 -0.0431 -161.1494 -0.0366 -0.0358 -0.0511 -633.4485 -524.5373 -207.9791 -0.0115 -0.0165 -39.3115 0 -1304.1004635 3.569E-9 3.542E-4 -1.9572305,5.7568877,-3.7996572,-4.6346305,-0.0006267,0.0007142 C01 [X(C10H6Cl2)] 0.4641129 -0.5679982 -0.0000755 @ 0.000350898 0.000219110 0.000000623 -0.000161190 -0.000017901 0.000000365 -0.000048169 -0.000314535 -0.000001067 0.000464896 0.000279109 0.000002999 0.000833739 -0.000051904 0.000002922 -0.000083047 -0.000535537 -0.000000116 -0.001424889 -0.000421173 -0.000004144 -0.000525162 0.000353369 -0.000003844 -0.000730034 -0.000560089 -0.000000388 0.000755254 0.000852206 -0.000000093 0.000313296 0.000283755 -0.000000173 0.000382093 -0.000039731 0.000002446 -0.000127940 -0.000025935 0.000000140 0.000019319 0.000146845 -0.000000100 0.000094759 0.000015881 -0.000000017 0.000093041 -0.000075909 -0.000000895 -0.000105131 -0.000161241 0.000000616 -0.000101731 0.000053679 0.000000726 191.01299999999992 AuxInfo=1/0/N:12,8,11,9,5,6,4,10,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s3;s4;s5;s2s6s9;s7;s8s11;s5;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000074908 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H6Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 191.01299999999992 0 1 AuxInfo=1/0/N:12,8,11,9,5,6,4,10,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s3;s4;s5;s2s6s9;s7;s8s11;s5;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10408.inp" -scrdir="/scratch/" chk=000074908-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 000074908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001449 0.000363 0.004072 0.001149 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.742557e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.8153866767 148 336 148 50 50 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 0 191.01299999999992 AuxInfo=1/0/N:12,8,11,9,5,6,4,10,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s3;s4;s5;s2s6s9;s7;s8s11;s5;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.204584 0.000000 2.819927 4.651291 0.000000 4.156929 4.124469 1.454328 0.000000 3.152036 4.096751 1.433524 2.487486 0.000000 5.309313 2.784228 2.490045 1.434645 2.844857 0.000000 1.828284 6.084541 1.434566 2.464056 2.532347 3.777632 0.000000 4.648608 5.279775 2.499497 1.434354 3.798930 2.498419 2.820640 0.000000 4.544310 2.795659 2.463195 2.858683 1.395313 2.464679 3.797800 4.292971 0.000000 5.440843 1.822266 2.829277 2.441655 2.432491 1.389593 4.262278 3.759071 1.426206 0.000000 2.771300 6.898128 2.481159 2.852135 3.807963 4.286743 1.391871 2.454856 4.944098 5.112750 0.000000 4.111009 6.543802 2.866490 2.456550 4.299380 3.771141 2.434597 1.394895 5.135657 4.898205 1.430642 0.000000 2.688903 4.955796 2.184597 3.476650 1.093989 3.938846 2.775826 4.679240 2.160143 3.428779 4.162540 4.943737 0.000000 6.290250 2.922904 3.482564 2.191410 3.939479 1.094645 4.652731 2.728436 3.457632 2.165632 4.923534 4.117594 5.033465 0.000000 5.744153 5.346031 3.486680 2.186446 4.671250 2.719936 3.916200 1.095564 4.924625 4.102359 3.451494 2.167374 5.628567 2.490356 0.000000 5.146759 2.909398 3.459868 3.952133 2.171301 3.444334 4.698610 5.386475 1.093708 2.187598 5.928048 6.208442 2.504033 4.346343 5.997381 0.000000 2.884628 7.976602 3.467607 3.945818 4.691462 5.380425 2.161105 3.443941 5.916527 6.180320 1.093683 2.197729 4.864132 6.000704 4.354070 6.852123 0.000000 4.952502 7.445266 3.961213 3.453149 5.394240 4.661918 3.418567 2.166658 6.206775 5.877613 2.181337 1.094891 6.020643 4.825864 2.506595 7.286191 2.514067 0.000000 C10H6Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.01299999999992 AuxInfo=1/0/N:12,8,11,9,5,6,4,10,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s1s3;s4;s5;s2s6s9;s7;s8s11;s5;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 1.4253869 0.4101983 0.3185313 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= 4278 NPrTT= 21178 LenC2= 3900 LenP2D= 13334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.32D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1303.90467669124 -1303.92844220127 -0.023765510031 -1304.05668314118 -0.128240939908 -1304.05136792716 0.005315214015 -1304.09523272363 -0.043864796467 -1304.10013094767 -0.004898224044 -1304.10034977404 -0.000218826373 -1304.10040168994 -0.000051915899 -1304.10040457790 -0.000002887953 -1304.10049129187 -0.000086713968 -1304.10049128944 0.000000002428 -1304.10049145358 -0.000000164140 -1304.10049166475 -0.000000211174 -1304.10049167428 -0.000000009526 -1304.10049167514 -0.000000000860 -1304.10049167524 -0.000000000104 -1304.10049167526 -0.000000000021 -1304.10049167527 -0.000000000005 -1304.10049168 18 1.299515560586e+03 -4.619246051056e+03 1.244814612118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 939524096 MDV= 878645932 LenX= 878645932 LenY= 878623587 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= 11026 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451357. 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= 11026 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= 8.60D-15 1.75D-09 XBig12= 5.10D+02 1.38D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.60D-15 1.75D-09 XBig12= 7.18D+01 1.66D+00. 54 vectors produced by pass 2 Test12= 8.60D-15 1.75D-09 XBig12= 7.93D-01 1.68D-01. 54 vectors produced by pass 3 Test12= 8.60D-15 1.75D-09 XBig12= 9.65D-04 4.30D-03. 50 vectors produced by pass 4 Test12= 8.60D-15 1.75D-09 XBig12= 1.74D-07 3.82D-05. 11 vectors produced by pass 5 Test12= 8.60D-15 1.75D-09 XBig12= 1.93D-11 3.70D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.75D-09 XBig12= 3.16D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 279 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.454 11.151 141.532 -0.003 0.008 46.000 393.517 28.813 314.962 -0.006 0.020 66.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT619.500S Tue Jun 6 11:46:41 2017 -100.71289 -100.71041 -9.97946 -9.97884 -9.94494 -9.94455 -9.93246 -9.93125 -9.93106 -9.92977 -9.92961 -9.92609 -9.19193 -9.18943 -7.01758 -7.01520 -7.00400 -7.00368 -7.00150 -7.00108 -0.83298 -0.80942 -0.77660 -0.75260 -0.71081 -0.68689 -0.66477 -0.58842 -0.57192 -0.55016 -0.48608 -0.47465 -0.46227 -0.42186 -0.41531 -0.40258 -0.39623 -0.38084 -0.38021 -0.35643 -0.34184 -0.33115 -0.32093 -0.30450 -0.28810 -0.27985 -0.27461 -0.25887 -0.23599 -0.21094 -0.09212 -0.06406 -0.02871 -0.02461 -0.02155 0.02695 0.09869 0.10481 0.11121 0.11678 0.12986 0.13658 0.14939 0.16834 0.19616 0.20365 0.20703 0.22483 0.23661 0.24790 0.26523 0.28197 0.29391 0.30830 0.32073 0.32982 0.33540 0.33670 0.34732 0.34808 0.35631 0.36170 0.38342 0.38465 0.38913 0.39750 0.40156 0.40163 0.42365 0.42908 0.44187 0.44446 0.48580 0.50637 0.52153 0.54034 0.55014 0.59124 0.60194 0.61505 0.63020 0.64715 0.67535 0.68148 0.68160 0.69385 0.72798 0.76983 0.77812 0.79434 0.84262 0.86128 0.90826 0.93275 0.95059 0.95791 1.00088 1.02563 1.02994 1.09662 1.14627 1.15047 1.18295 1.20488 1.23931 1.30630 1.39566 1.42655 5.86744 5.87051 5.89873 5.90173 5.90549 5.92743 8.79356 8.84643 22.22027 22.43587 22.53059 22.54664 22.58015 22.64289 22.67006 22.69680 22.73965 22.76620 217.69479 217.75421 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 C C C C C C C C C C H H H H H H -0.052733 -0.051572 0.443866 0.411690 -0.357941 -0.386289 -0.289876 -0.434722 -0.221506 -0.115143 -0.250380 -0.227196 0.263738 0.265271 0.246687 0.259738 0.258999 0.237369 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl C C C C C C C C C C -0.052733 -0.051572 0.443866 0.411690 -0.094203 -0.121018 -0.289876 -0.188034 0.038232 -0.115143 0.008619 0.010173 0.00000 3.64182003e-01 6.36546927e-01 7.53273906e-05 1.95454135e+02 1.11513748e+01 1.41531934e+02 -3.25841690e-03 7.71513216e-03 4.59995668e+01 -4.3796 -2.4091 -0.0033 -0.0033 -0.0020 9.0812 80.0991 129.4926 158.7591 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 80.0974 129.4925 158.7584 228.1167 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