Gaussian 09 GINC-KIMIK2025 CBGUSER 000220296 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 191.01299999999992 0 1 AuxInfo=1/0/N:11,12,8,7,9,10,5,6,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:24ClClC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21540.inp" -scrdir="/scratch/" chk=000220296.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 000220296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 12 9 10 5 7 9 6 7 10 8 11 8 12 13 14 15 16 17 18 19 20 21 22 23 24 1.8018 1.8018 1.4124 1.4009 1.4921 1.4123 1.4009 1.492 1.4013 1.4929 1.4013 1.4929 1.0916 1.0894 1.1073 1.1075 1.1075 1.1073 1.0988 1.0979 1.1033 1.1033 1.0988 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 7 6 6 7 3 3 8 4 4 8 3 3 4 5 5 6 1 1 1 3 3 15 2 2 2 4 4 17 5 5 5 19 19 20 6 6 6 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 9 9 7 10 10 8 11 11 8 12 12 4 13 13 6 14 14 3 15 16 15 16 16 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 119.336 121.5257 119.1368 119.3366 121.5234 119.1384 119.2149 121.0968 119.6877 119.2155 121.0944 119.6894 121.3861 119.3063 119.3061 121.4943 119.2516 119.2516 109.4162 106.7079 106.9707 112.8245 112.6097 107.9836 109.4144 106.9694 106.7102 112.6089 112.8256 107.9841 111.7329 112.85 110.9616 107.0214 107.2584 106.6963 110.9594 111.7328 112.8506 107.2582 106.6978 107.0218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 5 5 9 9 5 5 5 7 7 7 7 7 10 10 6 6 10 10 6 6 6 7 7 7 3 3 11 11 3 3 3 8 8 8 4 4 12 12 4 4 4 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 8 11 8 11 4 13 4 13 1 15 16 1 15 16 8 12 8 12 3 13 3 13 2 17 18 2 17 18 6 14 6 14 19 20 21 19 20 21 5 14 5 14 22 23 24 22 23 24 0.8614 -178.8419 -179.6038 0.6928 -1.4663 178.0884 178.9878 -1.4576 -78.2853 163.0902 40.5335 101.2504 -17.3742 -139.9309 -0.8638 178.8355 179.6046 -0.6961 1.4675 -178.0872 -178.9896 1.4558 78.282 -40.5333 -163.091 -101.2506 139.9341 17.3764 -0.2954 -179.7076 179.4122 0.0 -62.5667 176.7738 57.0849 117.7313 -2.9282 -122.6171 0.2966 179.7088 -179.407 0.0052 -57.0824 62.5674 -176.7721 122.6155 -117.7347 2.9258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 5460 NPrTT= 26392 LenC2= 5022 LenP2D= 16651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.21D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00860 0.00871 0.00884 0.01502 0.01551 0.01626 0.01634 0.01976 0.02063 0.02080 0.02085 0.02123 0.04820 0.06889 0.07178 0.07217 0.07243 0.07244 0.07315 0.07541 0.14304 0.15935 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16080 0.17822 0.19399 0.22243 0.22681 0.23499 0.24181 0.24998 0.24998 0.25000 0.25341 0.25901 0.25976 0.32869 0.32887 0.32897 0.32926 0.33131 0.33226 0.33299 0.33324 0.33585 0.33743 0.33818 0.33834 0.33916 0.34610 0.34839 0.35051 0.40866 0.41450 0.44107 0.45014 0.45439 0.46456 RFO step: Lambda=-1.41092688D-07. 1 2 3 0.00175988 0.00000316 0.00000000 0.00000307 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.65391 3.65391 2.69992 2.67337 2.82734 2.69992 2.67337 2.82734 2.67450 2.86580 2.67450 2.86580 2.07404 2.07275 2.07620 2.07674 2.07674 2.07620 2.09333 2.08368 2.08906 2.08906 2.09333 2.08368 2.07838 2.12089 2.08390 2.07838 2.12089 2.08390 2.06522 2.11738 2.10053 2.06522 2.11738 2.10053 2.13316 2.07499 2.07500 2.14593 2.06863 2.06863 1.95227 1.80528 1.79460 1.97181 1.99069 1.93251 1.95227 1.79460 1.80528 1.99069 1.97181 1.93251 1.94891 1.93974 1.93928 1.87565 1.86784 1.88923 1.93928 1.94891 1.93974 1.86783 1.88923 1.87565 0.00355 -3.12702 -3.13289 0.01972 -0.01209 3.12064 3.12447 -0.02599 -1.40107 2.85352 0.62639 1.74568 -0.28291 -2.51004 -0.00355 3.12702 3.13289 -0.01972 0.01209 -3.12064 -3.12447 0.02599 1.40107 -0.62639 -2.85352 -1.74568 2.51004 0.28291 0.00479 -3.13506 3.13547 -0.00438 -1.16150 3.02745 0.92251 1.99133 -0.10290 -2.20785 -0.00479 3.13506 -3.13547 0.00438 -0.92252 1.16149 -3.02746 2.20784 -1.99135 0.10289 -0.00004 -0.00004 0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00004 0.00000 0.00009 0.00000 0.00009 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 0.00006 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 0.00006 -0.00003 -0.00005 -0.00003 0.00003 0.00003 0.00006 -0.00003 -0.00003 -0.00005 0.00003 0.00006 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00044 -0.00044 -0.00002 -0.00002 0.00022 -0.00002 -0.00002 0.00022 0.00000 0.00025 0.00000 0.00025 0.00001 0.00009 -0.00003 -0.00008 -0.00008 -0.00003 0.00007 -0.00006 -0.00011 -0.00011 0.00007 -0.00006 0.00007 -0.00016 0.00009 0.00007 -0.00016 0.00009 -0.00005 0.00003 0.00003 -0.00005 0.00003 0.00003 -0.00007 0.00004 0.00004 0.00004 -0.00002 -0.00002 0.00028 0.00012 -0.00007 -0.00029 -0.00042 0.00046 0.00028 -0.00007 0.00012 -0.00042 -0.00029 0.00046 -0.00031 -0.00035 -0.00002 0.00010 0.00019 0.00044 -0.00002 -0.00031 -0.00035 0.00019 0.00044 0.00010 0.00017 -0.00001 0.00035 0.00017 -0.00028 -0.00010 -0.00045 -0.00028 -0.00008 -0.00023 -0.00025 0.00010 -0.00005 -0.00007 -0.00017 0.00001 -0.00035 -0.00017 0.00028 0.00010 0.00045 0.00028 0.00008 0.00025 0.00023 -0.00011 0.00007 0.00005 -0.00008 -0.00006 0.00010 0.00012 -0.00364 -0.00331 -0.00362 -0.00382 -0.00350 -0.00380 0.00008 0.00006 -0.00010 -0.00012 0.00362 0.00364 0.00331 0.00380 0.00382 0.00350 0.00012 0.00012 0.00005 -0.00002 0.00000 0.00005 -0.00002 0.00000 -0.00001 0.00014 -0.00001 0.00014 0.00003 -0.00002 -0.00003 0.00003 0.00003 -0.00003 -0.00004 0.00002 -0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00008 -0.00009 0.00001 0.00008 -0.00009 0.00003 0.00011 -0.00014 0.00003 0.00011 -0.00014 -0.00002 0.00001 0.00001 -0.00005 0.00003 0.00003 -0.00008 -0.00015 0.00006 0.00000 0.00008 0.00008 -0.00008 0.00006 -0.00015 0.00008 0.00000 0.00008 -0.00011 -0.00004 -0.00002 0.00002 0.00012 0.00004 -0.00002 -0.00011 -0.00004 0.00012 0.00004 0.00002 -0.00029 0.00013 -0.00016 0.00027 0.00026 0.00000 0.00013 -0.00014 0.00008 0.00033 0.00016 0.00022 0.00047 0.00029 0.00030 -0.00013 0.00016 -0.00027 -0.00026 0.00000 -0.00013 0.00014 -0.00008 -0.00015 -0.00033 -0.00022 -0.00029 -0.00047 0.00035 0.00046 -0.00007 0.00003 -0.00067 -0.00059 -0.00060 -0.00023 -0.00015 -0.00017 -0.00035 -0.00046 0.00007 -0.00004 0.00060 0.00067 0.00059 0.00017 0.00023 0.00016 -0.00032 -0.00032 0.00002 -0.00004 0.00022 0.00002 -0.00004 0.00022 0.00000 0.00039 0.00000 0.00039 0.00004 0.00007 -0.00006 -0.00005 -0.00005 -0.00006 0.00004 -0.00004 -0.00013 -0.00013 0.00004 -0.00004 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 -0.00003 0.00014 -0.00011 -0.00003 0.00014 -0.00011 -0.00009 0.00005 0.00005 -0.00001 0.00001 0.00001 0.00020 -0.00003 -0.00001 -0.00029 -0.00034 0.00054 0.00020 -0.00001 -0.00003 -0.00034 -0.00029 0.00054 -0.00042 -0.00039 -0.00004 0.00012 0.00031 0.00048 -0.00004 -0.00042 -0.00039 0.00031 0.00048 0.00012 -0.00012 0.00013 0.00019 0.00044 -0.00001 -0.00011 -0.00032 -0.00041 0.00001 0.00010 -0.00009 0.00032 0.00041 0.00022 0.00012 -0.00013 -0.00019 -0.00044 0.00001 0.00010 0.00032 0.00041 -0.00001 0.00009 -0.00010 -0.00032 -0.00022 -0.00041 0.00027 0.00040 0.00002 0.00015 -0.00430 -0.00391 -0.00422 -0.00405 -0.00365 -0.00397 -0.00027 -0.00040 -0.00003 -0.00016 0.00422 0.00431 0.00391 0.00397 0.00405 0.00365 3.65359 3.65359 2.69994 2.67333 2.82756 2.69994 2.67333 2.82756 2.67450 2.86619 2.67450 2.86619 2.07407 2.07283 2.07614 2.07668 2.07668 2.07614 2.09336 2.08363 2.08893 2.08893 2.09336 2.08363 2.07846 2.12081 2.08390 2.07846 2.12081 2.08390 2.06519 2.11751 2.10042 2.06519 2.11751 2.10042 2.13307 2.07504 2.07504 2.14592 2.06863 2.06863 1.95247 1.80525 1.79459 1.97151 1.99034 1.93304 1.95247 1.79459 1.80525 1.99034 1.97151 1.93304 1.94849 1.93935 1.93923 1.87577 1.86815 1.88971 1.93923 1.94849 1.93935 1.86815 1.88971 1.87577 0.00343 -3.12689 -3.13270 0.02016 -0.01210 3.12054 3.12415 -0.02640 -1.40106 2.85362 0.62629 1.74601 -0.28250 -2.50982 -0.00343 3.12689 3.13270 -0.02016 0.01210 -3.12054 -3.12415 0.02640 1.40106 -0.62629 -2.85362 -1.74601 2.50982 0.28250 0.00506 -3.13466 3.13550 -0.00422 -1.16580 3.02355 0.91828 1.98728 -0.10655 -2.21182 -0.00506 3.13466 -3.13550 0.00422 -0.91829 1.16579 -3.02356 2.21181 -1.98729 0.10654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000025 0.006645 0.001760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.331022e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 12 9 10 5 7 9 6 7 10 8 11 8 12 13 14 15 16 17 18 19 20 21 22 23 24 1.9336 1.9336 1.4287 1.4147 1.4962 1.4287 1.4147 1.4962 1.4153 1.5165 1.4153 1.5165 1.0975 1.0969 1.0987 1.099 1.099 1.0987 1.1077 1.1026 1.1055 1.1055 1.1077 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 7 6 6 7 3 3 8 4 4 8 3 3 4 5 5 6 1 1 1 3 3 15 2 2 2 4 4 17 5 5 5 19 19 20 6 6 6 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 9 9 7 10 10 8 11 11 8 12 12 4 13 13 6 14 14 3 15 16 15 16 16 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 119.0826 121.5179 119.3988 119.0826 121.5179 119.3988 118.3284 121.3168 120.3517 118.3284 121.3168 120.3518 122.2212 118.8885 118.8885 122.9526 118.5237 118.5237 111.8566 103.4349 102.8231 112.9763 114.058 110.7245 111.8567 102.8231 103.4349 114.0579 112.9763 110.7245 111.6641 111.1391 111.1124 107.4671 107.0191 108.2448 111.1124 111.6642 111.1391 107.0191 108.2448 107.4671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 7 7 9 9 5 5 9 9 5 5 5 7 7 7 7 7 10 10 6 6 10 10 6 6 6 7 7 7 3 3 11 11 3 3 3 8 8 8 4 4 12 12 4 4 4 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 8 11 8 11 4 13 4 13 1 15 16 1 15 16 8 12 8 12 3 13 3 13 2 17 18 2 17 18 6 14 6 14 19 20 21 19 20 21 5 14 5 14 22 23 24 22 23 0.2036 -179.1652 -179.5014 1.1298 -0.6926 178.7996 179.0189 -1.489 -80.2755 163.4945 35.8893 100.0203 -16.2096 -143.8149 -0.2037 179.165 179.5014 -1.1299 0.6926 -178.7996 -179.0189 1.489 80.2755 -35.8893 -163.4945 -100.0203 143.8149 16.2097 0.2742 -179.6259 179.6493 -0.2508 -66.5488 173.4604 52.8557 114.095 -5.8958 -126.5004 -0.2742 179.6259 -179.6492 0.2509 -52.8562 66.5482 -173.4609 126.4998 -114.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.01299999999992 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0.11622 0.28105 0.57819 0.21497 0.21179 -0.37415 -0.19669 0.21799 -0.03715 0.19394 0.04612 0.15393 -0.20924 0.00807 0.07828 -0.33097 -0.15120 0.90947 -0.96746 -0.18406 -0.19325 0.25952 -0.48012 -0.31660 0.67446 -0.32747 1.23139 1.01527 -1.23888 -0.37779 0.02103 0.45623 -1.60144 0.74451 0.92414 0.57898 -0.76481 0.81562 -0.02755 -0.00260 -0.02485 -0.01244 -0.02097 -0.04492 -0.02170 -0.02261 0.04417 -0.03300 0.02732 -0.02721 -0.02007 0.05343 -0.08326 -0.12389 -0.00753 -0.03802 0.02169 -0.00382 0.00915 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22405 0.97385 1.01199 1.08043 0.92556 1.80030 1.80109 1.78708 0.22787 0.22776 0.22862 0.88839 0.89888 0.72411 0.92339 0.93447 0.62325 0.74382 1.22405 0.97385 1.01199 1.08043 0.92556 1.80030 1.80109 1.78708 0.22787 0.22776 0.22862 0.88840 0.89889 0.72410 0.92340 0.93448 0.62322 1.17432 0.81391 0.75203 0.36436 0.90177 0.90217 0.81347 -0.14047 -0.18877 0.18620 1.17432 0.81391 0.75203 0.36433 0.90177 0.90218 0.81347 -0.14047 -0.18877 0.18620 1.17438 0.81388 0.76002 0.37535 0.92296 0.90112 0.76819 -0.07416 -0.18442 0.14767 1.17438 0.81388 0.76003 0.37532 0.92297 0.90112 0.76820 -0.07416 -0.18441 0.14766 1.17436 0.81391 0.75370 0.55258 0.92735 0.92412 0.77664 0.15244 0.24072 0.26304 1.17435 0.81392 0.75194 0.54552 0.92145 0.92278 0.79205 0.20668 0.26456 0.25753 1.17431 0.81406 0.71968 0.90930 0.91574 0.94736 0.78809 0.18543 0.27511 0.11799 1.17431 0.81406 0.71968 0.90929 0.91575 0.94737 0.78808 0.18542 0.27512 0.11799 1.17414 0.81428 0.72223 0.73029 0.90320 0.92445 0.92792 0.18399 0.23018 0.22598 1.17414 0.81428 0.72223 0.73029 0.90320 0.92446 0.92792 0.18398 0.23019 0.22597 0.51929 0.23534 0.52042 0.23058 0.50980 0.20942 0.50854 0.22494 0.50854 0.22493 0.50980 0.20942 0.51128 0.26240 0.51408 0.24921 0.50578 0.24430 0.50578 0.24430 0.51128 0.26240 0.51408 0.24921 0.0001 2.0497 -2.8805 3.5353 -88.6976 -83.1033 -86.4958 -0.0007 0.0001 6.9519 -2.5987 2.9956 -0.3969 -0.0007 0.0001 6.9519 0.0029 59.6509 -31.1605 0.0007 45.6473 -38.6428 0.0001 12.9430 -16.2405 0.0002 -3059.5650 -1077.5917 -314.7353 -0.0194 -0.0149 -0.0158 60.5399 -0.0120 20.0672 -707.1916 -519.0604 -230.5909 37.5072 -0.0046 -0.0040 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.01299999999992 AuxInfo=1/0/N:11,12,8,7,9,10,5,6,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:24ClClC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.604843 0.000000 2.851523 4.949055 0.000000 4.949055 2.851523 2.477267 0.000000 3.569920 5.400975 1.428737 2.863955 0.000000 5.400974 3.569920 2.863955 1.428737 2.486993 0.000000 3.738987 3.738987 1.414686 1.414686 2.451027 2.451027 0.000000 4.797409 4.797409 2.442000 2.442000 1.415284 1.415284 2.787982 0.000000 1.933566 6.075574 1.496165 3.831579 2.552402 4.359598 2.513536 3.829511 0.000000 6.075574 1.933566 3.831579 1.496165 4.359597 2.552402 2.513536 3.829510 5.022666 0.000000 3.649739 6.848032 2.567777 4.380226 1.516515 3.865508 3.853168 2.543999 2.999294 5.876044 0.000000 6.848031 3.649737 4.380226 2.567777 3.865508 1.516515 3.853168 2.543999 5.876044 2.999294 5.083382 0.000000 3.824110 3.824110 2.169359 2.169359 3.442084 3.442084 1.097533 3.885405 2.701319 2.701319 4.733616 4.733616 0.000000 5.550025 5.550025 3.432665 3.432665 2.165338 2.165338 3.884815 1.096854 4.712794 4.712794 2.727269 2.727269 4.982197 0.000000 2.435759 6.095098 2.174608 4.054324 3.465293 4.874715 2.647574 4.605622 1.098678 4.994632 4.065349 6.368146 2.386411 5.573599 0.000000 2.426851 7.046783 2.187876 4.604630 2.784222 4.922617 3.388937 4.157359 1.098961 5.872889 2.729317 6.413628 3.672768 4.882197 1.808134 0.000000 7.046782 2.426851 4.604630 2.187876 4.922616 2.784222 3.388937 4.157358 5.872889 1.098961 6.413628 2.729317 3.672768 4.882197 5.881275 6.626582 0.000000 6.095098 2.435759 4.054324 2.174608 4.874714 3.465293 2.647574 4.605622 4.994632 1.098678 6.368146 4.065349 2.386411 5.573599 4.726426 5.881275 1.808134 0.000000 4.008800 7.561469 2.944165 4.907690 2.183400 4.499452 4.261076 3.248210 3.061658 6.374353 1.107742 5.732678 5.044683 3.440141 4.030386 2.432697 6.867215 6.757143 0.000000 4.600287 7.228066 3.478534 4.874237 2.172947 4.052832 4.621796 2.638899 4.084748 6.349942 1.102635 5.013794 5.593506 2.357702 5.147427 3.820168 6.765965 6.981296 1.782174 0.000000 2.937891 7.132009 2.845098 4.892376 2.174776 4.542312 4.184816 3.312051 2.887338 6.360339 1.105484 5.807540 4.931672 3.555727 3.980939 2.650626 7.028454 6.787545 1.779337 1.789175 0.000000 7.132004 2.937894 4.892375 2.845101 4.542309 2.174775 4.184817 3.312047 6.360337 2.887345 5.807536 1.105484 4.931674 3.555722 6.787545 7.028453 2.650636 3.980946 6.554536 5.770032 6.394444 0.000000 7.561469 4.008788 4.907691 2.944162 4.499456 2.183401 4.261074 3.248215 6.374355 3.061649 5.732683 1.107742 5.044680 3.440148 6.757144 6.867219 2.432687 4.030378 6.223521 5.697718 6.554544 1.779336 0.000000 7.228068 4.600291 4.874237 3.478534 4.052832 2.172947 4.621796 2.638899 6.349942 4.084749 5.013793 1.102635 5.593507 2.357701 6.981296 6.765964 3.820167 5.147427 5.697709 4.705985 5.770039 1.789176 1.782174 0.000000 1.0194069 0.3853620 0.3081936 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 26392 LenC2= 4996 LenP2D= 16501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.60D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1307.46527995491 -1307.53269392511 -0.067413970196 -1307.67427106185 -0.141577136740 -1307.67799731399 -0.003726252142 -1307.68305214588 -0.005054831890 -1307.68330400648 -0.000251860602 -1307.68333478829 -0.000030781806 -1307.68333749447 -0.000002706183 -1307.68365689396 -0.000319399485 -1307.68365722069 -0.000000326736 -1307.68365720989 0.000000010804 -1307.68365727391 -0.000000064019 -1307.68365728067 -0.000000006758 -1307.68365728106 -0.000000000397 -1307.68365728109 -0.000000000029 -1307.68365728108 0.000000000012 -1307.68365728 16 1.303673776759e+03 -4.797294568362e+03 1.330579455661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.29204038e-05 8.06417349e-01 -1.13326627e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.020355898 -0.014994560 0.033008947 0.020357691 -0.015000505 0.033012224 0.000581415 -0.003108587 -0.006303660 -0.000587989 -0.003114679 -0.006305051 -0.002427599 0.004844566 -0.000021667 0.002426059 0.004850712 -0.000016213 -0.000003823 -0.002463563 -0.002575511 -0.000004510 -0.001592052 0.001248086 0.004483179 0.006478260 -0.032386325 -0.004476187 0.006473188 -0.032389185 -0.011177868 0.004347616 0.005350747 0.011180412 0.004353013 0.005350803 -0.000000476 -0.003364014 -0.001812916 -0.000000144 0.004127817 0.001228230 0.001514228 0.003910023 0.002606388 0.002116648 -0.001760570 0.002658321 -0.002115292 -0.001761269 0.002654362 -0.001513322 0.003908647 0.002608720 -0.004230765 0.000302565 -0.004152213 0.003061889 0.003006701 0.000212437 -0.002233583 -0.001379072 -0.000018921 0.002234523 -0.001375193 -0.000018059 0.004232154 0.000303984 -0.004152479 -0.003060741 0.003006973 0.000212937 0.033012224 0.009451994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1307.69613640235 -1307.69625790029 -0.000121497940 -1307.69652571109 -0.000267810800 -1307.69652593399 -0.000000222897 -1307.69652593195 0.000000002040 -1307.69652608394 -0.000000151992 -1307.69652609393 -0.000000009992 -1307.69652609471 -0.000000000783 -1307.69652609475 -0.000000000037 -1307.69652609476 -0.000000000009 -1307.69652609 10 1.303014871089e+03 -4.754922691047e+03 1.309792853268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.679432 -100.679432 -9.961000 -9.960997 -9.932546 -9.932540 -9.928544 -9.928543 -9.921635 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.67943 -100.67943 -9.96100 -9.96100 -9.93255 -9.93254 -9.92854 -9.92854 -9.92164 -9.91306 -9.90072 -9.90072 -9.15788 -9.15787 -6.98357 -6.98357 -6.97017 -6.97017 -6.96996 -6.96996 -0.80766 -0.77031 -0.75100 -0.71858 -0.70702 -0.66037 -0.64477 -0.60805 -0.58380 -0.55569 -0.50963 -0.46242 -0.44887 -0.41453 -0.40539 -0.39293 -0.38765 -0.38042 -0.37772 -0.37324 -0.36281 -0.35964 -0.35529 -0.34133 -0.31402 -0.31174 -0.30845 -0.25040 -0.24960 -0.24726 -0.24674 -0.23368 -0.22215 -0.08032 -0.06598 -0.02372 0.00835 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-0.01345 -0.01456 -0.00971 0.01632 0.01828 -0.01204 -0.03881 -0.02863 -0.03047 -0.01757 -0.03015 0.05186 -0.08711 -0.11634 -0.00864 -0.02878 0.01921 -0.00191 -0.00790 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22403 0.97415 1.01228 1.07980 0.93454 1.79929 1.80013 1.78770 0.22837 0.22825 0.22919 0.87051 0.88175 0.72407 0.93693 0.94624 0.69299 0.74384 1.22403 0.97415 1.01228 1.07980 0.93454 1.79929 1.80013 1.78770 0.22837 0.22825 0.22919 0.87052 0.88174 0.72406 0.93694 0.94624 0.69298 1.17435 0.81394 0.75232 0.39093 0.89635 0.89558 0.81017 -0.15463 -0.20609 0.18479 1.17435 0.81394 0.75232 0.39093 0.89635 0.89558 0.81017 -0.15463 -0.20609 0.18479 1.17444 0.81390 0.75991 0.41020 0.91484 0.89456 0.75367 -0.06747 -0.16577 0.15211 1.17444 0.81390 0.75991 0.41020 0.91484 0.89456 0.75367 -0.06747 -0.16577 0.15211 1.17440 0.81392 0.75459 0.56664 0.92043 0.92037 0.76741 0.15934 0.22618 0.26163 1.17438 0.81395 0.75145 0.55740 0.91290 0.91855 0.78854 0.17913 0.25558 0.25992 1.17444 0.81403 0.72511 0.90970 0.90900 0.93871 0.74512 0.18127 0.24920 0.15218 1.17444 0.81403 0.72511 0.90970 0.90901 0.93871 0.74511 0.18128 0.24920 0.15218 1.17417 0.81430 0.72165 0.73906 0.89365 0.92049 0.92435 0.18180 0.22699 0.22672 1.17417 0.81430 0.72165 0.73906 0.89364 0.92049 0.92434 0.18180 0.22699 0.22672 0.51582 0.24211 0.51686 0.24257 0.51195 0.21208 0.51099 0.22053 0.51099 0.22053 0.51195 0.21208 0.50710 0.26482 0.51165 0.25456 0.50450 0.24068 0.50450 0.24068 0.50710 0.26482 0.51165 0.25456 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl C C C C C C C C C C H H H H H H H H H H H H -0.094058 -0.094058 0.442287 0.442287 0.359606 0.359606 -0.564908 -0.611798 -0.798773 -0.798773 -0.823169 -0.823168 0.242063 0.240579 0.275971 0.268477 0.268477 0.275971 0.228079 0.233784 0.254828 0.254828 0.228079 0.233784 0.00000 2.97177938e-05 1.10317061e+00 -1.32018998e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 2.8040 -3.3556 4.3729 -90.9227 -83.9369 -87.0131 0.0000 0.0000 7.8110 -3.6318 3.3540 0.2778 0.0000 0.0000 7.8110 0.0029 71.7161 -34.7875 -0.0005 57.8697 -43.9594 -0.0008 15.9938 -18.5881 0.0009 -3237.7762 -1159.7191 -332.7106 0.0096 -0.0199 0.0118 79.8933 -0.0172 36.9812 -758.5105 -549.7085 -245.1181 47.9781 -0.0071 0.0043 0 -1307.6965261 8.27E-9 5.045E-5 -2.7001402,2.4936054,0.2065348,-0.0000132,0.0000275,5.8072993 C01 [X(C10H12Cl2)] 0.0000297 1.1031706 -1.32019 @ 0.000005785 0.000010086 -0.000040801 -0.000005789 0.000010086 -0.000040796 0.000081463 0.000009658 0.000010911 -0.000081497 0.000009718 0.000011005 0.000056216 -0.000043389 -0.000045522 -0.000056133 -0.000043497 -0.000045550 -0.000000044 0.000004078 -0.000012591 -0.000000079 -0.000006384 -0.000008043 -0.000098835 -0.000058849 -0.000036541 0.000098927 -0.000058878 -0.000036588 -0.000169533 0.000098779 0.000105279 0.000169568 0.000098773 0.000105252 0.000000005 -0.000013025 0.000000888 0.000000006 0.000017891 0.000011893 0.000036903 0.000000765 0.000037339 0.000019462 0.000030457 0.000037897 -0.000019486 0.000030446 0.000037889 -0.000036903 0.000000758 0.000037344 0.000023016 -0.000009900 -0.000017347 0.000045015 -0.000013975 -0.000016568 0.000027088 -0.000024893 -0.000030725 -0.000027087 -0.000024861 -0.000030720 -0.000023057 -0.000009886 -0.000017359 -0.000045010 -0.000013957 -0.000016546 191.01299999999992 AuxInfo=1/0/N:11,12,8,7,9,10,5,6,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:24ClClC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000220296 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.01299999999992 0 1 AuxInfo=1/0/N:11,12,8,7,9,10,5,6,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:24ClClC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4472.inp" -scrdir="/scratch/" chk=000220296-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000204 0.000057 0.024010 0.007794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.195342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 834.4184601087 160 360 160 53 53 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.01299999999992 AuxInfo=1/0/N:11,12,8,7,9,10,5,6,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:24ClClC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.604843 0.000000 2.851523 4.949054 0.000000 4.949055 2.851523 2.477267 0.000000 3.569920 5.400974 1.428737 2.863954 0.000000 5.400975 3.569919 2.863955 1.428738 2.486993 0.000000 3.738987 3.738986 1.414686 1.414685 2.451027 2.451027 0.000000 4.797409 4.797408 2.442000 2.442000 1.415284 1.415284 2.787982 0.000000 1.933566 6.075573 1.496165 3.831578 2.552402 4.359598 2.513536 3.829510 0.000000 6.075574 1.933565 3.831579 1.496165 4.359597 2.552402 2.513537 3.829510 5.022666 0.000000 3.649739 6.848031 2.567777 4.380226 1.516516 3.865509 3.853169 2.543999 2.999294 5.876045 0.000000 6.848031 3.649736 4.380226 2.567777 3.865509 1.516515 3.853168 2.543999 5.876044 2.999293 5.083383 0.000000 3.824110 3.824110 2.169359 2.169359 3.442084 3.442085 1.097533 3.885405 2.701318 2.701320 4.733616 4.733616 0.000000 5.550025 5.550025 3.432665 3.432665 2.165339 2.165339 3.884815 1.096854 4.712794 4.712794 2.727269 2.727269 4.982197 0.000000 2.435759 6.095098 2.174609 4.054324 3.465293 4.874715 2.647574 4.605622 1.098678 4.994633 4.065349 6.368147 2.386411 5.573599 0.000000 2.426851 7.046782 2.187876 4.604630 2.784222 4.922617 3.388937 4.157359 1.098962 5.872890 2.729317 6.413629 3.672768 4.882198 1.808134 0.000000 7.046782 2.426851 4.604629 2.187876 4.922616 2.784221 3.388937 4.157358 5.872888 1.098961 6.413627 2.729316 3.672768 4.882197 5.881275 6.626582 0.000000 6.095098 2.435759 4.054324 2.174608 4.874714 3.465293 2.647574 4.605622 4.994632 1.098679 6.368147 4.065348 2.386411 5.573599 4.726426 5.881275 1.808134 0.000000 4.008801 7.561468 2.944166 4.907689 2.183400 4.499453 4.261076 3.248210 3.061659 6.374353 1.107742 5.732678 5.044683 3.440141 4.030387 2.432698 6.867214 6.757143 0.000000 4.600288 7.228066 3.478534 4.874237 2.172948 4.052833 4.621796 2.638900 4.084749 6.349942 1.102635 5.013794 5.593507 2.357702 5.147428 3.820168 6.765964 6.981297 1.782173 0.000000 2.937892 7.132008 2.845098 4.892376 2.174776 4.542312 4.184816 3.312051 2.887338 6.360339 1.105483 5.807540 4.931672 3.555726 3.980939 2.650626 7.028453 6.787545 1.779337 1.789175 0.000000 7.132004 2.937894 4.892375 2.845101 4.542309 2.174775 4.184817 3.312047 6.360337 2.887344 5.807536 1.105483 4.931674 3.555722 6.787546 7.028453 2.650636 3.980946 6.554536 5.770032 6.394444 0.000000 7.561469 4.008787 4.907692 2.944163 4.499457 2.183401 4.261075 3.248215 6.374355 3.061649 5.732684 1.107742 5.044681 3.440149 6.757144 6.867219 2.432687 4.030378 6.223521 5.697718 6.554544 1.779336 0.000000 7.228068 4.600290 4.874236 3.478534 4.052832 2.172947 4.621796 2.638899 6.349941 4.084748 5.013793 1.102635 5.593507 2.357701 6.981296 6.765964 3.820166 5.147427 5.697709 4.705985 5.770038 1.789175 1.782174 0.000000 C10H12Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.01299999999992 AuxInfo=1/0/N:11,12,8,7,9,10,5,6,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:24ClClC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0194070 0.3853620 0.3081937 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= 5460 NPrTT= 26392 LenC2= 4996 LenP2D= 16501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.60D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1307.49304773042 -1307.54648559602 -0.053437865599 -1307.68103393116 -0.134548335142 -1307.68922690259 -0.008192971436 -1307.69613565862 -0.006908756028 -1307.69622278015 -0.000087121523 -1307.69625648703 -0.000033706890 -1307.69626133058 -0.000004843545 -1307.69652754318 -0.000266212605 -1307.69652779987 -0.000000256689 -1307.69652775218 0.000000047695 -1307.69652793764 -0.000000185461 -1307.69652794550 -0.000000007861 -1307.69652794611 -0.000000000614 -1307.69652794610 0.000000000012 -1307.69652794612 -0.000000000022 -1307.69652795 16 1.303014829071e+03 -4.754922755947e+03 1.309792938821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047408. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.56D-15 1.33D-09 XBig12= 3.53D+02 1.19D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.56D-15 1.33D-09 XBig12= 7.95D+01 2.40D+00. 72 vectors produced by pass 2 Test12= 7.56D-15 1.33D-09 XBig12= 2.11D-01 8.68D-02. 72 vectors produced by pass 3 Test12= 7.56D-15 1.33D-09 XBig12= 6.91D-05 1.06D-03. 45 vectors produced by pass 4 Test12= 7.56D-15 1.33D-09 XBig12= 1.30D-08 1.41D-05. 5 vectors produced by pass 5 Test12= 7.56D-15 1.33D-09 XBig12= 7.81D-13 1.06D-07. 2 vectors produced by pass 6 Test12= 7.56D-15 1.33D-09 XBig12= 5.53D-16 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 340 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.901 0.000 128.497 0.000 -4.680 90.247 307.260 0.000 236.566 0.000 -11.073 165.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT882.900S Wed Dec 6 03:21:06 2017 -100.67943 -100.67943 -9.96100 -9.96099 -9.93255 -9.93254 -9.92855 -9.92854 -9.92163 -9.91306 -9.90072 -9.90072 -9.15788 -9.15787 -6.98357 -6.98357 -6.97017 -6.97017 -6.96996 -6.96996 -0.80766 -0.77031 -0.75100 -0.71858 -0.70701 -0.66037 -0.64477 -0.60805 -0.58379 -0.55569 -0.50963 -0.46242 -0.44887 -0.41454 -0.40539 -0.39293 -0.38765 -0.38042 -0.37771 -0.37324 -0.36281 -0.35964 -0.35529 -0.34133 -0.31402 -0.31174 -0.30845 -0.25040 -0.24960 -0.24726 -0.24674 -0.23367 -0.22215 -0.08032 -0.06597 -0.02372 0.00835 0.07373 0.07907 0.08767 0.09644 0.10810 0.10914 0.12298 0.13903 0.14340 0.14500 0.15130 0.15421 0.15694 0.15917 0.18850 0.18876 0.21801 0.21987 0.22562 0.24616 0.25446 0.25582 0.27167 0.27223 0.28526 0.29019 0.30619 0.31267 0.35416 0.35461 0.36155 0.37597 0.37790 0.38826 0.39326 0.39739 0.40752 0.40920 0.42531 0.44387 0.44465 0.45488 0.46636 0.47171 0.51616 0.54252 0.57731 0.57812 0.62017 0.62476 0.63613 0.68297 0.68847 0.71314 0.72056 0.72769 0.72893 0.75724 0.76123 0.82839 0.83847 0.86147 0.91072 0.97134 0.98735 1.00948 1.03042 1.03551 1.03888 1.06406 1.07414 1.08479 1.11602 1.12158 1.13553 1.15749 1.16636 1.18675 1.22554 1.29604 1.32435 1.32956 1.40512 5.91186 5.91452 5.91944 5.92302 5.93293 5.93486 8.66502 8.69211 22.28731 22.50523 22.57731 22.60233 22.60274 22.63146 22.63526 22.69202 22.69707 22.79942 217.53700 217.56646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl C C C C C C C C C C H H H H H H H H H H H H -0.094078 -0.094078 0.442364 0.442363 0.359530 0.359531 -0.564943 -0.611738 -0.798755 -0.798754 -0.823157 -0.823156 0.242073 0.240574 0.275959 0.268462 0.268462 0.275959 0.228079 0.233783 0.254829 0.254829 0.228079 0.233783 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 -0.094078 -0.094078 0.442364 0.442363 0.359530 0.359531 -0.322869 -0.371165 -0.254334 -0.254334 -0.106466 -0.106466 0.00000 -1.79689964e-06 1.21999899e+00 1.21314552e+00 1.76901112e+02 -3.45269513e-05 1.28496696e+02 4.64729877e-06 -4.68049233e+00 9.02472612e+01 -0.0025 -0.0025 -0.0012 1.6768 5.7578 8.3915 43.2290 61.6127 77.1590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.2000 61.5994 77.1587 96.6886 129.3599 133.1615 163.0991 208.5214 263.3635 286.2535 299.0217 307.9881 367.3683 442.4284 446.1054 508.4580 520.8867 548.5734 593.0323 679.1404 696.9617 733.6537 758.8799 801.3572 887.6504 890.1348 916.5592 929.3873 987.8418 1025.4880 1044.0671 1048.4579 1096.1247 1110.7043 1129.2667 1209.4956 1211.4803 1243.2435 1244.9879 1284.2490 1293.3461 1380.6406 1398.5424 1401.6784 1401.8628 1455.9238 1463.1284 1470.0044 1470.9376 1481.1862 1484.0558 1504.4927 1572.4957 1624.9646 2973.7125 2974.0778 3052.0280 3052.2106 3067.3196 3067.6202 3091.5188 3091.7371 3116.3385 3121.5854 3146.3472 3146.7735 17.3962 4.5505 4.2284 5.2194 1.0978 1.0668 5.4848 3.4915 3.1486 2.4765 3.0630 2.3696 5.4150 4.0445 3.0516 2.7205 4.8958 5.9258 6.0045 4.1020 5.7471 5.1120 3.1085 2.8136 1.4986 1.2958 1.5846 1.6380 1.4335 1.5379 1.5459 1.5990 3.7697 1.1688 1.1134 3.4327 1.4593 1.1431 1.1651 1.2578 6.6457 4.9358 2.4194 1.2814 1.4066 1.1119 1.2570 1.0537 1.0598 1.1287 1.1401 2.9977 6.9399 6.6330 1.0393 1.0393 1.0951 1.0950 1.0577 1.0578 1.0988 1.0989 1.0915 1.0917 1.1111 1.1109 0.0191 0.0102 0.0148 0.0287 0.0108 0.0111 0.0860 0.0894 0.1287 0.1196 0.1614 0.1324 0.4306 0.4664 0.3578 0.4144 0.7826 1.0507 1.2442 1.1147 1.6448 1.6211 1.0548 1.0645 0.6957 0.6049 0.7843 0.8336 0.8242 0.9529 0.9928 1.0356 2.6686 0.8495 0.8366 2.9586 1.2619 1.0410 1.0640 1.2222 6.5497 5.5433 2.7882 1.4833 1.6287 1.3887 1.5854 1.3416 1.3510 1.4590 1.4794 3.9978 10.1107 10.3192 5.4147 5.4160 6.0100 6.0103 5.8631 5.8649 6.1872 6.1888 6.2452 6.2674 6.4805 6.4811 0.9846 0.0190 1.2200 3.8724 1.0240 0.1325 5.4023 1.1003 6.8137 0.2834 0.4222 0.0038 7.9664 17.7621 0.7558 13.5660 2.9684 52.1122 84.1550 16.0534 7.0805 2.8012 5.8157 21.0869 3.5046 2.9935 9.7761 0.0000 0.0036 8.7649 0.0042 20.5966 21.5321 2.6403 6.8886 1.5443 19.2409 31.5701 23.3243 3.3636 14.6076 8.4445 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