Gaussian 09 GINC-KIMIK2065 CBGUSER 000187216 EM64L-G09RevD.01 12-Oct-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 231.03379999999987 0 1 AuxInfo=1/0/N:14,15,11,9,7,13,12,5,4,8,10,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s4;s2s5;s5;s3s6;s7;s10s11;s8;s9;s13s14;s7;s9;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21840.inp" -scrdir="/scratch/" chk=000187216.chk nprocshared=4 mem=3GB #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 000187216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 4 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 6 8 10 23 5 6 7 8 9 10 11 16 13 14 17 12 12 18 19 15 20 15 21 22 1.7146 1.7243 1.3653 0.9942 1.4775 1.4037 1.4014 1.4028 1.4049 1.4056 1.4012 1.0898 1.3967 1.3969 1.0913 1.4063 1.3926 1.0915 1.0885 1.3975 1.0899 1.3997 1.0895 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 5 5 6 4 4 8 1 1 4 4 4 11 2 2 5 5 5 14 3 3 6 7 7 12 10 10 11 8 8 15 9 9 15 13 13 14 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 13 13 13 14 14 14 15 15 15 23 6 7 7 8 9 9 4 10 10 11 16 16 5 13 13 14 17 17 6 12 12 12 18 18 11 19 19 15 20 20 15 21 21 14 22 22 113.2905 120.2966 120.6389 119.0631 121.2092 120.4894 118.3013 120.6044 119.3292 120.0646 120.4411 119.6693 119.8887 119.4371 118.6266 121.9357 120.3408 119.5084 120.1508 123.7182 115.5007 120.7804 121.0032 119.474 119.5227 118.6455 119.3408 122.0134 118.8891 120.3909 120.7199 120.3599 119.76 119.8798 120.1725 119.7772 120.0502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 1 1 4 4 4 4 16 16 2 2 5 5 5 5 17 17 3 3 6 6 7 7 18 18 8 8 20 20 9 9 21 21 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 6 12 8 9 8 9 1 10 1 10 11 16 11 16 2 13 2 13 14 17 14 17 3 12 3 12 12 18 12 18 15 20 15 20 15 21 15 21 11 19 11 19 10 19 10 19 14 22 14 22 13 22 13 22 -1.9377 178.3699 121.0422 -59.0381 -59.3932 120.5264 -0.4534 -179.953 179.9752 0.4756 -179.7381 0.6034 -0.1683 -179.8268 -0.2362 -179.956 179.8424 0.1226 -179.7902 0.2604 0.1318 -179.8176 0.2517 179.9286 179.7577 -0.5654 -0.059 -179.9234 179.5987 -0.2657 -179.972 -0.0617 -0.25 179.6603 -0.2557 179.9372 179.6934 -0.1137 -179.9644 -0.1769 0.3335 -179.879 -0.0219 -179.8034 179.8425 0.0609 0.1233 -179.9652 -179.7867 0.1248 0.1258 -179.7854 179.9327 0.0215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5946 LenP2D= 19604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.23D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00478 0.01737 0.01784 0.02018 0.02043 0.02048 0.02055 0.02066 0.02074 0.02080 0.02094 0.02106 0.02109 0.02113 0.02118 0.02128 0.02143 0.02149 0.02168 0.02344 0.13976 0.15970 0.16000 0.16000 0.16000 0.16004 0.16061 0.16458 0.16857 0.21942 0.22130 0.22359 0.23433 0.24367 0.24772 0.24993 0.25374 0.26264 0.27678 0.28996 0.32695 0.34638 0.34662 0.34796 0.34835 0.34853 0.34897 0.34987 0.35228 0.41583 0.41622 0.41783 0.43227 0.44636 0.45180 0.45449 0.45707 0.46156 0.46248 0.47460 0.48551 0.49414 0.54731 RFO step: Lambda=-6.55220395D-08. 1 2 3 0.00221319 0.00000184 0.00000000 0.00000108 0.00000007 0.00000007 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.47917 3.45570 2.63411 1.87964 2.82644 2.67051 2.68527 2.67791 2.68797 2.68140 2.66720 2.06692 2.66317 2.66414 2.06912 2.67043 2.66228 2.06861 2.06650 2.66852 2.06670 2.67153 2.06893 2.06937 1.92190 2.14158 2.09540 2.04548 2.15224 2.09039 2.04003 2.11483 2.02790 2.13995 2.11080 2.07017 2.10222 2.10116 2.04359 2.13815 2.12304 2.06431 2.09581 2.15091 2.05680 2.07547 2.10903 2.08923 2.08493 2.08560 2.06508 2.13248 2.08113 2.09144 2.11059 2.09274 2.09156 2.09889 2.09126 2.08713 2.10479 -0.02182 3.11868 2.08099 -1.09673 -1.10261 2.00285 -0.07199 3.10530 3.11049 0.00459 -3.10045 0.03778 0.00140 3.13962 -0.06497 3.10314 3.11179 -0.00329 -3.10323 0.03166 0.00451 3.13940 0.02280 -3.11769 3.13036 -0.01014 -0.00171 3.13900 -3.13988 0.00084 -3.11727 0.01760 -0.00137 3.13350 -0.00108 3.13756 -3.13586 0.00279 -3.13101 0.00351 0.00955 -3.13912 -0.00388 -3.13811 3.13858 0.00435 0.00495 -3.14040 -3.12985 0.00799 -0.00376 -3.14156 3.14079 0.00299 0.00001 -0.00001 0.00008 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00011 -0.00024 -0.00015 -0.00006 -0.00004 0.00006 -0.00002 0.00011 -0.00004 0.00005 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00008 0.00006 0.00007 0.00000 -0.00001 0.00019 0.00000 0.00002 -0.00004 0.00004 -0.00003 0.00000 0.00019 -0.00020 0.00000 0.00006 -0.00002 -0.00004 0.00028 -0.00013 -0.00016 0.00011 -0.00007 -0.00004 -0.00012 0.00013 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00006 0.00003 0.00018 -0.00013 -0.00005 -0.00005 -0.00001 0.00006 -0.00007 -0.00001 0.00008 0.00009 0.00005 0.00201 0.00190 0.00161 0.00150 -0.00066 -0.00033 -0.00027 0.00006 0.00028 0.00010 -0.00010 -0.00028 -0.00063 -0.00011 -0.00051 0.00000 0.00011 -0.00003 0.00001 -0.00013 0.00025 0.00030 -0.00005 -0.00001 0.00009 0.00000 0.00027 0.00018 0.00043 0.00035 -0.00006 -0.00015 0.00004 -0.00003 0.00019 0.00011 0.00004 -0.00001 0.00000 -0.00005 -0.00004 0.00001 0.00005 0.00010 0.00011 -0.00005 0.00020 0.00003 -0.00010 0.00007 -0.00002 0.00014 0.00021 0.00008 0.00012 0.00002 0.00001 0.00004 0.00003 -0.00004 0.00004 0.00007 -0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00019 0.00012 -0.00008 -0.00004 -0.00005 0.00009 -0.00006 0.00009 -0.00006 -0.00004 0.00006 -0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00008 -0.00005 -0.00003 0.00006 -0.00009 0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00007 0.00006 0.00006 -0.00007 0.00001 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00002 -0.00013 0.00161 0.00105 0.00192 0.00136 -0.00043 -0.00003 -0.00072 -0.00033 0.00010 -0.00003 0.00039 0.00027 -0.00029 -0.00050 0.00025 0.00004 0.00041 0.00032 -0.00011 -0.00020 0.00032 0.00043 -0.00005 0.00006 -0.00020 -0.00005 -0.00007 0.00008 -0.00008 -0.00001 0.00013 0.00020 0.00001 0.00006 0.00011 0.00015 0.00025 0.00010 0.00015 0.00000 -0.00008 0.00008 -0.00023 -0.00007 -0.00023 0.00009 -0.00029 0.00003 0.00016 -0.00016 0.00011 -0.00021 0.00010 -0.00017 -0.00003 -0.00003 -0.00003 0.00011 0.00001 0.00007 0.00000 0.00012 -0.00002 0.00000 0.00006 -0.00004 0.00000 -0.00004 -0.00001 -0.00001 0.00002 -0.00009 0.00005 0.00008 -0.00001 -0.00001 0.00000 0.00012 -0.00005 -0.00008 -0.00001 0.00005 -0.00006 0.00028 -0.00026 -0.00004 0.00012 -0.00006 -0.00006 0.00032 -0.00015 -0.00018 0.00019 -0.00012 -0.00007 -0.00005 0.00003 0.00002 -0.00006 0.00000 0.00006 0.00004 -0.00013 0.00009 0.00025 -0.00021 -0.00004 -0.00009 -0.00003 0.00012 -0.00011 -0.00003 0.00014 0.00006 -0.00009 0.00362 0.00296 0.00353 0.00286 -0.00109 -0.00036 -0.00099 -0.00027 0.00039 0.00008 0.00030 -0.00001 -0.00091 -0.00061 -0.00026 0.00004 0.00052 0.00029 -0.00010 -0.00034 0.00058 0.00073 -0.00011 0.00005 -0.00012 -0.00005 0.00020 0.00026 0.00036 0.00033 0.00007 0.00005 0.00006 0.00002 0.00029 0.00026 0.00029 0.00009 0.00015 -0.00005 -0.00012 0.00009 -0.00018 0.00003 -0.00012 0.00003 -0.00010 0.00006 0.00006 -0.00010 0.00009 -0.00006 3.47927 3.45554 2.63408 1.87961 2.82641 2.67062 2.68528 2.67798 2.68797 2.68152 2.66718 2.06693 2.66323 2.66409 2.06913 2.67039 2.66227 2.06860 2.06652 2.66843 2.06675 2.67161 2.06892 2.06936 1.92190 2.14170 2.09535 2.04541 2.15223 2.09044 2.03997 2.11511 2.02764 2.13991 2.11092 2.07011 2.10216 2.10148 2.04344 2.13798 2.12323 2.06419 2.09575 2.15086 2.05684 2.07549 2.10897 2.08923 2.08499 2.08564 2.06496 2.13257 2.08138 2.09123 2.11056 2.09265 2.09152 2.09901 2.09115 2.08710 2.10493 -0.02176 3.11860 2.08462 -1.09377 -1.09908 2.00571 -0.07307 3.10494 3.10949 0.00432 -3.10007 0.03785 0.00169 3.13961 -0.06588 3.10253 3.11152 -0.00325 -3.10271 0.03195 0.00440 3.13906 0.02338 -3.11696 3.13025 -0.01009 -0.00183 3.13895 -3.13968 0.00110 -3.11691 0.01794 -0.00130 3.13355 -0.00103 3.13759 -3.13556 0.00305 -3.13071 0.00360 0.00970 -3.13917 -0.00400 -3.13802 3.13841 0.00438 0.00483 -3.14037 -3.12994 0.00805 -0.00371 3.14153 3.14088 0.00293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000015 0.007550 0.002213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.634077e-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 4 4 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 6 8 10 23 5 6 7 8 9 10 11 16 13 14 17 12 12 18 19 15 20 15 21 22 1.8411 1.8287 1.3939 0.9947 1.4957 1.4132 1.421 1.4171 1.4224 1.4189 1.4114 1.0938 1.4093 1.4098 1.0949 1.4131 1.4088 1.0947 1.0935 1.4121 1.0937 1.4137 1.0948 1.0951 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 5 5 6 4 4 8 1 1 4 4 4 11 2 2 5 5 5 14 3 3 6 7 7 12 10 10 11 8 8 15 9 9 15 13 13 14 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 13 13 13 14 14 14 15 15 15 23 6 7 7 8 9 9 4 10 10 11 16 16 5 13 13 14 17 17 6 12 12 12 18 18 11 19 19 15 20 20 15 21 21 14 22 22 110.1169 122.7033 120.0578 117.1976 123.314 119.7703 116.8853 121.1709 116.1898 122.6099 120.9398 118.6118 120.4482 120.3874 117.089 122.5071 121.6412 118.2764 120.0812 123.2381 117.8462 118.9157 120.8385 119.704 119.4575 119.4961 118.3206 122.182 119.2402 119.8305 120.9282 119.905 119.8374 120.2574 119.8203 119.5835 120.5958 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 1 1 4 4 4 4 16 16 2 2 5 5 5 5 17 17 3 3 6 6 7 7 18 18 8 8 20 20 9 9 21 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 6 12 8 9 8 9 1 10 1 10 11 16 11 16 2 13 2 13 14 17 14 17 3 12 3 12 12 18 12 18 15 20 15 20 15 21 15 21 11 19 11 19 10 19 10 19 14 22 14 22 13 22 13 -1.2504 178.6873 119.2322 -62.838 -63.1749 114.7549 -4.1246 177.9207 178.2177 0.2631 -177.6428 2.1645 0.08 179.8872 -3.7225 177.797 178.2922 -0.1883 -177.8021 1.814 0.2583 179.8745 1.3065 -178.6306 179.3563 -0.5808 -0.0982 179.8517 -179.902 0.048 -178.6064 1.0085 -0.0787 179.5362 -0.062 179.769 -179.6714 0.1597 -179.3934 0.2011 0.5471 -179.8585 -0.2224 -179.8006 179.8276 0.2493 0.2835 -179.9317 -179.327 0.4577 -0.2157 180.0018 179.954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.03379999999987 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22404 0.97456 1.00925 1.08744 0.92943 1.80057 1.78587 1.80263 0.22699 0.22801 0.22736 0.90093 0.71620 0.92168 0.87915 0.57172 0.95429 0.74381 1.22404 0.97449 1.00945 1.08858 0.92326 1.80080 1.79792 1.79034 0.22691 0.22760 0.22793 0.90487 0.86302 0.77005 0.87672 0.86073 0.67924 1.13225 0.85949 0.94571 0.88805 1.16889 0.99913 1.30901 0.39950 0.19363 0.52137 1.17429 0.81381 0.75259 0.37480 0.90674 0.92115 0.80002 -0.17964 -0.27394 0.21616 1.17428 0.81381 0.75132 0.38869 0.90781 0.83210 0.89073 -0.13626 0.13725 -0.18036 1.17423 0.81383 0.73047 0.72779 0.92748 0.80855 0.90297 0.20653 0.04233 0.29738 1.17433 0.81401 0.75000 0.54146 0.93023 0.92216 0.78250 0.10359 0.14522 0.24040 1.17436 0.81377 0.74529 0.69563 0.94093 0.83222 0.82764 0.10995 0.20440 0.04036 1.17437 0.81397 0.75517 0.53377 0.93357 0.79417 0.89422 0.06706 0.21076 0.17631 1.17438 0.81392 0.77440 0.24494 0.86876 0.86570 0.82543 -0.05618 -0.08015 0.18057 1.17438 0.81413 0.75576 0.50387 0.92294 0.94277 0.75687 -0.03935 0.11568 0.24161 1.17432 0.81409 0.75039 0.54673 0.95192 0.89855 0.79117 0.15446 0.04221 0.24288 1.17435 0.81404 0.75269 0.50552 0.90698 0.81200 0.91198 0.02603 0.19235 0.13892 1.17437 0.81414 0.75458 0.51115 0.92001 0.80400 0.90209 0.00198 0.22272 0.13178 1.17439 0.81414 0.75660 0.52314 0.94507 0.79195 0.88172 0.14442 0.18224 0.01010 0.51683 0.21873 0.51683 0.21910 0.51741 0.24887 0.51230 0.22520 0.51401 0.22969 0.51815 0.24628 0.51774 0.24483 0.47412 0.16777 -1.3872 -0.3958 -1.1747 1.8603 -92.7682 -93.6153 -101.1178 2.0546 1.2373 2.3079 3.0656 2.2185 -5.2841 2.0546 1.2373 2.3079 -49.6076 0.8093 -25.0579 31.5395 5.6612 -3.1731 -5.8369 -7.4804 -8.8728 -5.4320 -2965.6749 -1009.0426 -667.2643 164.2977 77.6988 40.8906 -189.4716 92.1648 -179.0483 -654.3997 -630.9333 -301.5617 -33.6227 28.9463 30.1957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.03379999999987 AuxInfo=1/0/N:14,15,11,9,7,13,12,5,4,8,10,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s4;s2s5;s5;s3s6;s7;s10s11;s8;s9;s13s14;s7;s9;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.982535 0.000000 3.034898 6.261709 0.000000 2.842544 3.181806 3.771234 0.000000 3.191587 2.823808 5.027743 1.495687 0.000000 1.841100 4.174363 2.474791 1.413175 2.553062 0.000000 4.141588 3.365005 4.221484 1.420985 2.526923 2.419072 0.000000 4.183902 1.828680 6.081710 2.563867 1.417087 3.663111 3.242691 0.000000 3.362716 4.124433 5.555159 2.524487 1.422414 3.223670 3.577481 2.419588 0.000000 2.776505 5.096374 1.393911 2.484296 3.864631 1.418937 2.828178 4.912308 4.551866 0.000000 4.632109 4.440417 3.694732 2.464473 3.828669 2.792941 1.411422 4.589692 4.793251 2.437653 0.000000 4.103823 5.205821 2.404184 2.864206 4.359133 2.439137 2.452653 5.286223 5.197616 1.413132 1.408818 0.000000 5.090094 2.770792 7.333336 3.862523 2.478047 4.897662 4.559250 1.409288 2.818813 6.220209 5.941763 6.658873 0.000000 4.428891 4.631080 6.896126 3.831090 2.472807 4.570965 4.801277 2.803538 1.409800 5.933829 6.098724 6.585274 2.445024 0.000000 5.191946 4.095774 7.685963 4.355652 2.860859 5.265576 5.202347 2.434003 2.444064 6.651400 6.586870 7.215942 1.412119 1.413714 0.000000 5.009711 3.154030 5.315186 2.168889 2.714905 3.409871 1.093768 3.088885 3.745433 3.921946 2.180155 3.443579 4.260927 4.758644 4.971498 0.000000 3.149991 4.989674 5.120151 2.704693 2.167428 3.062212 3.733802 3.410455 1.094933 4.241853 4.735043 4.952189 3.913734 2.175739 3.437374 4.082598 0.000000 5.726622 4.984483 4.569847 3.451573 4.698601 3.887590 2.172919 5.318160 5.668078 3.427979 1.094661 2.167918 6.629243 6.912989 7.329678 2.508137 5.635435 0.000000 4.934198 6.161819 2.597071 3.957467 5.452454 3.422661 3.455209 6.360616 6.260756 2.158471 2.195835 1.093544 7.741465 7.656497 8.308889 4.363654 5.947580 2.529735 0.000000 5.977330 2.867753 8.168923 4.734203 3.459234 5.779692 5.296315 2.171528 3.912305 7.054100 6.648845 7.426136 1.093651 3.442847 2.185783 4.893666 5.007200 7.255519 8.486670 0.000000 4.965252 5.725865 7.473115 4.696848 3.458666 5.293022 5.670674 3.898337 2.173037 6.611784 6.904854 7.318278 3.439270 1.094831 2.181066 5.655226 2.503335 7.719032 8.358558 4.353165 0.000000 6.142409 4.942978 8.738584 5.450651 3.955900 6.339273 6.269221 3.425906 3.440337 7.733160 7.662083 8.310323 2.172576 2.184868 1.095061 5.972491 4.347977 8.375870 9.403133 2.514889 2.522750 0.000000 2.422305 6.361543 0.994662 3.933974 4.976437 2.526544 4.677909 6.028819 5.362025 1.971309 4.406571 3.241634 7.178206 6.619931 7.434440 5.756159 4.916738 5.367287 3.571103 8.027249 7.135528 8.444280 0.000000 0.7409131 0.3543937 0.2876853 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= 179 179 179 179 179 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5915 LenP2D= 19426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.65D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1456.23586587705 -1456.28560122206 -0.049735345013 -1456.47708580907 -0.191484587009 -1456.49272568296 -0.015639873892 -1456.52206520901 -0.029339526046 -1456.52349429334 -0.001429084335 -1456.52360171958 -0.000107426238 -1456.52362259216 -0.000020872584 -1456.52362530458 -0.000002712416 -1456.52358455161 0.000040752968 -1456.52358459347 -0.000000041856 -1456.52358460187 -0.000000008402 -1456.52358480779 -0.000000205915 -1456.52358481593 -0.000000008149 -1456.52358481623 -0.000000000297 -1456.52358481626 -0.000000000029 -1456.52358481631 -0.000000000045 -1456.52358482 17 1.452131275216e+03 -5.731274061538e+03 1.674733430827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.45762480e-01 -1.55720593e-01 -4.62160892e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.012213382 -0.054086787 -0.001127581 0.013871326 0.021065056 0.041238874 0.016776115 -0.023736650 -0.000644331 -0.004973062 -0.001076653 -0.002125940 0.004945157 0.001809121 -0.002487222 0.014065605 0.041564966 0.000751200 0.000152158 0.008341966 -0.000531214 -0.012266149 -0.010841305 -0.021542601 0.000006549 -0.001829387 -0.005493120 0.002628804 0.008150062 0.000174640 0.001666891 0.012727847 0.000506698 0.000562531 -0.000485949 0.000148698 -0.006529697 0.001443519 0.004065620 -0.003756919 -0.005758270 -0.009869307 -0.010387393 -0.001722656 -0.000377106 -0.001935982 0.001256609 -0.000587739 0.001233589 0.000325378 -0.001535555 0.000916475 0.002332995 -0.000021215 0.003057513 -0.001409321 -0.000001086 -0.001003875 0.001111425 0.002474685 -0.001634657 -0.001640697 -0.003137223 -0.003757777 -0.000414442 0.000199357 -0.001423818 0.002873174 -0.000078531 0.054086787 0.011865880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1456.53949662334 -1456.53951784852 -0.000021225179 -1456.53951775512 0.000000093401 -1456.53951794389 -0.000000188775 -1456.53951795529 -0.000000011397 -1456.53951795621 -0.000000000914 -1456.53951795623 -0.000000000022 -1456.53951795625 -0.000000000018 -1456.53951796 8 1.451223668598e+03 -5.676144435459e+03 1.647680806608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.724447 -100.705777 -18.802844 -9.987999 -9.976753 -9.975720 -9.943624 -9.942633 -9.926996 -9.925575 -9.924792 -9.921560 -9.920629 -9.919065 -9.917156 -9.203247 -9.184786 -7.028647 -7.015629 -7.015001 -7.010551 -6.996962 -6.996336 -0.985599 -0.827472 -0.809622 -0.773809 -0.765075 -0.723507 -0.682219 -0.677090 -0.667439 -0.586978 -0.570545 -0.559039 -0.538962 -0.505522 -0.478666 -0.455426 -0.435526 -0.430603 -0.420174 -0.401414 -0.394710 -0.390583 -0.380224 -0.360474 -0.351277 -0.340419 -0.335380 -0.328404 -0.314081 -0.311215 -0.300373 -0.295002 -0.290937 -0.270124 -0.249199 -0.231283 -0.224578 -0.207797 -0.069433 -0.054450 -0.044568 -0.038731 -0.036319 -0.017768 0.048758 0.076969 0.089664 0.103687 0.116404 0.122275 0.128921 0.133926 0.141554 0.145894 0.156330 0.185694 0.192680 0.202002 0.211160 0.218352 0.231738 0.241591 0.252319 0.270577 0.272447 0.276796 0.311920 0.319393 0.322673 0.327611 0.330874 0.344009 0.351842 0.355412 0.361777 0.366508 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2.562730 1.852242 2.125023 2.186195 2.299414 1.670649 1.808145 1.956798 1.928963 1.587404 1.694001 1.562036 1.657359 1.634040 1.280703 1.354256 1.543819 1.438167 1.513940 1.581934 1.475641 1.570862 1.308011 1.350076 1.359256 1.580113 1.757886 1.548756 1.983508 1.939940 1.590060 1.964748 2.063113 2.345278 1.329083 1.513465 1.605736 1.731923 1.485452 1.483879 1.910951 2.053666 1.982793 2.697697 1.785333 1.777303 1.875660 1.402963 1.385183 1.147397 1.161679 1.247472 1.287711 1.308003 2.240688 1.306529 1.470699 1.170362 1.046854 1.114254 1.356374 1.263779 1.320204 1.407984 1.689620 1.385117 1.396400 1.591508 1.579184 1.908561 1.574015 1.662411 1.813791 1.873442 1.768747 1.951145 1.937255 2.031222 1.771506 1.574703 1.649666 1.898918 1.863278 1.986887 1.800970 2.212927 2.051065 1.642828 1.790954 2.115160 1.785363 2.341402 2.692683 2.497740 2.568691 1.935277 2.011484 2.682130 2.596100 2.170515 2.759205 2.685904 3.035755 2.750157 2.732296 2.601993 2.917746 2.816336 2.785191 2.848395 3.103096 2.484675 2.952885 2.969826 2.778583 2.933424 2.895881 3.077209 2.929711 2.948685 2.785853 2.992131 3.044867 3.082634 2.944152 3.032190 2.729747 2.983120 3.161317 3.054033 3.090752 2.801380 3.064867 2.892068 2.979088 5.077319 16.516873 16.526705 16.564691 16.576111 16.514982 16.512601 34.876636 34.891914 57.409604 57.404143 57.407696 57.407162 57.405248 57.406088 57.395967 57.395924 57.401885 57.393326 57.380071 57.386124 105.845702 561.954208 561.991256 1.451223668598D+03 PT1031.599S 2017-10-12T17:01:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O C C C C C C C C C C C C H H H H H H H H 0.016053 0.010229 -0.417034 0.494007 0.420632 -0.631563 -0.403903 -0.384556 -0.353374 0.388223 -0.188676 -0.366724 -0.234860 -0.236819 -0.223755 0.264436 0.264069 0.233720 0.262494 0.256301 0.235565 0.237430 0.358103 0.00000 -9.97572 -9.94362 -9.94263 -9.92700 -9.92558 -9.92479 -9.92156 -9.92063 -9.91906 -9.91716 -9.20325 -9.18479 -7.02865 -7.01563 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72445 -100.70578 -18.80284 -9.98800 -9.97675 -9.97572 -9.94362 -9.94263 -9.92700 -9.92558 -9.92479 -9.92156 -9.92063 -9.91906 -9.91716 -9.20325 -9.18479 -7.02865 -7.01563 -7.01500 -7.01055 -6.99696 -6.99634 -0.98560 -0.82747 -0.80962 -0.77381 -0.76508 -0.72351 -0.68222 -0.67709 -0.66744 -0.58698 -0.57055 -0.55904 -0.53896 -0.50552 -0.47867 -0.45543 -0.43553 -0.43060 -0.42017 -0.40141 -0.39471 -0.39058 -0.38022 -0.36047 -0.35128 -0.34042 -0.33538 -0.32840 -0.31408 -0.31122 -0.30037 -0.29500 -0.29094 -0.27012 -0.24920 -0.23128 -0.22458 -0.20780 -0.06943 -0.05445 -0.04457 -0.03873 -0.03632 -0.01777 0.04876 0.07697 0.08966 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 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0.24244 1.17435 0.81411 0.75052 0.55682 0.94974 0.89058 0.78645 0.14965 0.03658 0.24510 1.17438 0.81407 0.75393 0.51882 0.90205 0.80018 0.91326 0.02125 0.20078 0.12814 1.17440 0.81416 0.75521 0.52004 0.91292 0.79208 0.90394 0.00263 0.22545 0.13015 1.17442 0.81416 0.75682 0.53564 0.94235 0.78096 0.87809 0.14063 0.19413 0.00777 0.51397 0.22831 0.51433 0.22992 0.51480 0.25074 0.50985 0.23009 0.51135 0.23135 0.51487 0.25014 0.51467 0.24838 0.47403 0.16901 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 Cl Cl O C C C C C C C C C C C C H H H H H H H H -0.051499 -0.043779 -0.414333 0.461674 0.406844 -0.528867 -0.389099 -0.326527 -0.344131 0.364225 -0.191983 -0.353904 -0.226851 -0.230989 -0.224980 0.257717 0.255755 0.234460 0.260065 0.257299 0.234993 0.236953 0.356959 0.00000 -6.41699313e-01 6.61605285e-02 -6.34844242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6310 0.1682 -1.6136 2.3005 -91.7717 -95.0340 -101.9613 3.3926 1.8718 1.4984 4.4840 1.2216 -5.7056 3.3926 1.8718 1.4984 -60.6200 13.0924 -40.9011 30.8573 13.3269 -10.0100 -7.4699 -4.6865 -13.5554 -6.7199 -3064.4485 -1042.6448 -745.2944 197.5607 95.7924 65.2774 -177.7039 114.6660 -159.3485 -688.5102 -662.2201 -323.7396 -33.1816 33.4020 37.9905 0 -1456.539518 9.759E-9 3.064E-5 3.3337274,0.9082537,-4.2419811,2.5222839,1.3916639,1.1140022 C01 [X(C12H8Cl2O1)] -0.6416993 0.0661605 -0.6348442 @ 0.000013187 -0.000010931 0.000018562 -0.000007955 -0.000005579 -0.000002594 0.000064527 -0.000071424 -0.000002313 0.000015952 0.000071262 0.000008515 -0.000016605 -0.000052286 -0.000040123 -0.000042560 -0.000038436 -0.000027530 0.000002118 -0.000039182 0.000027140 0.000052351 0.000050235 0.000028880 -0.000035071 0.000001966 0.000047590 -0.000023226 0.000105421 -0.000004752 0.000020045 0.000020462 -0.000011611 -0.000038886 -0.000003169 -0.000002633 -0.000008480 -0.000033094 -0.000081306 0.000014945 -0.000008286 -0.000038277 -0.000020491 0.000009482 0.000050751 -0.000007107 0.000000623 -0.000004494 0.000009557 0.000001564 0.000000569 -0.000006073 -0.000004112 -0.000002164 0.000012105 -0.000021182 -0.000004283 0.000000772 0.000015121 0.000017566 0.000010931 -0.000004220 0.000004041 0.000000164 0.000009869 0.000016788 -0.000010201 0.000005895 0.000001678 231.03379999999987 AuxInfo=1/0/N:14,15,11,9,7,13,12,5,4,8,10,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s4;s2s5;s5;s3s6;s7;s10s11;s8;s9;s13s14;s7;s9;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000187216 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H8Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.03379999999987 0 1 AuxInfo=1/0/N:14,15,11,9,7,13,12,5,4,8,10,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s4;s2s5;s5;s3s6;s7;s10s11;s8;s9;s13s14;s7;s9;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22337.inp" -scrdir="/scratch/" chk=000187216-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 000187216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000078 0.000032 0.011154 0.003762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.050566e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.7004487139 182 416 182 61 61 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 23 23 23 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 0 231.03379999999987 AuxInfo=1/0/N:14,15,11,9,7,13,12,5,4,8,10,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s4;s2s5;s5;s3s6;s7;s10s11;s8;s9;s13s14;s7;s9;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.982535 0.000000 3.034898 6.261709 0.000000 2.842545 3.181805 3.771234 0.000000 3.191588 2.823807 5.027743 1.495688 0.000000 1.841100 4.174363 2.474791 1.413176 2.553062 0.000000 4.141588 3.365004 4.221484 1.420985 2.526923 2.419072 0.000000 4.183901 1.828680 6.081710 2.563866 1.417086 3.663110 3.242691 0.000000 3.362716 4.124433 5.555158 2.524487 1.422414 3.223669 3.577480 2.419588 0.000000 2.776505 5.096374 1.393911 2.484296 3.864632 1.418937 2.828178 4.912307 4.551866 0.000000 4.632109 4.440416 3.694733 2.464473 3.828670 2.792941 1.411422 4.589691 4.793251 2.437654 0.000000 4.103824 5.205820 2.404184 2.864207 4.359133 2.439137 2.452653 5.286222 5.197616 1.413132 1.408819 0.000000 5.090094 2.770792 7.333336 3.862523 2.478046 4.897662 4.559250 1.409289 2.818813 6.220209 5.941763 6.658874 0.000000 4.428891 4.631080 6.896126 3.831090 2.472807 4.570965 4.801277 2.803537 1.409801 5.933829 6.098724 6.585274 2.445024 0.000000 5.191946 4.095774 7.685963 4.355652 2.860858 5.265575 5.202347 2.434003 2.444064 6.651400 6.586870 7.215942 1.412119 1.413714 0.000000 5.009712 3.154030 5.315186 2.168889 2.714906 3.409871 1.093768 3.088886 3.745432 3.921947 2.180155 3.443579 4.260928 4.758644 4.971498 0.000000 3.149991 4.989674 5.120151 2.704693 2.167429 3.062212 3.733803 3.410454 1.094933 4.241853 4.735044 4.952189 3.913735 2.175739 3.437375 4.082599 0.000000 5.726622 4.984482 4.569847 3.451572 4.698601 3.887590 2.172919 5.318159 5.668077 3.427979 1.094660 2.167918 6.629243 6.912989 7.329678 2.508136 5.635435 0.000000 4.934199 6.161819 2.597072 3.957467 5.452454 3.422661 3.455209 6.360615 6.260755 2.158472 2.195835 1.093544 7.741465 7.656497 8.308888 4.363654 5.947580 2.529734 0.000000 5.977330 2.867754 8.168923 4.734203 3.459233 5.779692 5.296315 2.171529 3.912305 7.054100 6.648845 7.426136 1.093651 3.442847 2.185783 4.893667 5.007201 7.255519 8.486670 0.000000 4.965252 5.725865 7.473115 4.696848 3.458666 5.293022 5.670674 3.898337 2.173038 6.611784 6.904854 7.318278 3.439270 1.094831 2.181066 5.655226 2.503336 7.719032 8.358558 4.353165 0.000000 6.142408 4.942978 8.738584 5.450650 3.955900 6.339272 6.269220 3.425906 3.440337 7.733160 7.662082 8.310323 2.172576 2.184867 1.095061 5.972491 4.347977 8.375870 9.403133 2.514890 2.522750 0.000000 2.422305 6.361543 0.994661 3.933974 4.976437 2.526544 4.677908 6.028819 5.362025 1.971308 4.406571 3.241634 7.178206 6.619931 7.434439 5.756159 4.916737 5.367287 3.571103 8.027249 7.135528 8.444279 0.000000 C12H8Cl2O 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 0 231.03379999999987 AuxInfo=1/0/N:14,15,11,9,7,13,12,5,4,8,10,6,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s4;s2s5;s5;s3s6;s7;s10s11;s8;s9;s13s14;s7;s9;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7409131 0.3543937 0.2876853 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= 6555 NPrTT= 32722 LenC2= 5915 LenP2D= 19426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.65D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1456.28347253158 -1456.31102275977 -0.027550228184 -1456.49027050595 -0.179247746183 -1456.50044345963 -0.010172953678 -1456.53785769810 -0.037414238477 -1456.53905521022 -0.001197512118 -1456.53927088035 -0.000215670132 -1456.53928860435 -0.000017723994 -1456.53929311740 -0.000004513056 -1456.53952629664 -0.000233179234 -1456.53952623602 0.000000060619 -1456.53952637068 -0.000000134656 -1456.53952659848 -0.000000227805 -1456.53952661200 -0.000000013516 -1456.53952661242 -0.000000000422 -1456.53952661252 -0.000000000103 -1456.53952661255 -0.000000000034 -1456.53952661253 0.000000000022 -1456.53952661 18 1.451223613459e+03 -5.676144279596e+03 1.647680690810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 402653184 MDV= 263863206 LenX= 263863206 LenY= 263829641 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740742. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 3.95D+02 9.73D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 6.86D+01 1.23D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 5.75D-01 1.06D-01. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 6.57D-04 2.07D-03. 58 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 1.02D-07 2.66D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 1.19D-11 2.85D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 2.72D-15 7.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 351 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.101 -17.280 153.527 0.075 1.010 94.554 356.280 -27.189 318.336 1.217 2.481 171.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1088.200S 2017-10-12T17:06:05.000+02:00 -100.72444 -100.70579 -18.80285 -9.98800 -9.97675 -9.97572 -9.94362 -9.94263 -9.92699 -9.92558 -9.92479 -9.92156 -9.92063 -9.91907 -9.91716 -9.20324 -9.18480 -7.02864 -7.01563 -7.01500 -7.01056 -6.99697 -6.99635 -0.98560 -0.82747 -0.80962 -0.77381 -0.76508 -0.72351 -0.68222 -0.67709 -0.66744 -0.58698 -0.57055 -0.55904 -0.53896 -0.50553 -0.47867 -0.45543 -0.43553 -0.43060 -0.42017 -0.40141 -0.39471 -0.39058 -0.38022 -0.36047 -0.35128 -0.34042 -0.33538 -0.32840 -0.31408 -0.31121 -0.30037 -0.29500 -0.29094 -0.27013 -0.24920 -0.23128 -0.22458 -0.20780 -0.06943 -0.05445 -0.04457 -0.03873 -0.03632 -0.01777 0.04876 0.07697 0.08966 0.10370 0.11640 0.12228 0.12891 0.13393 0.14156 0.14589 0.15633 0.18572 0.19271 0.20203 0.21116 0.21837 0.23175 0.24161 0.25235 0.27060 0.27246 0.27686 0.31194 0.31940 0.32267 0.32762 0.33087 0.34401 0.35184 0.35543 0.36177 0.36653 0.37118 0.37525 0.37817 0.38620 0.38982 0.39885 0.40360 0.40997 0.41795 0.43554 0.43705 0.45757 0.46282 0.47013 0.48734 0.50002 0.51990 0.53287 0.54529 0.54965 0.58711 0.59682 0.59992 0.60676 0.62166 0.62460 0.68173 0.68902 0.69187 0.71173 0.72702 0.73713 0.74347 0.74964 0.78751 0.81701 0.82212 0.88364 0.89144 0.90646 0.91894 0.92347 0.93947 0.96241 0.98119 1.01418 1.02615 1.05068 1.08810 1.10856 1.12951 1.16175 1.17547 1.18782 1.20751 1.24522 1.30794 1.44518 1.45907 1.71976 5.87298 5.88781 5.89636 5.90955 5.93642 5.93815 8.82320 8.85220 22.22501 22.41933 22.51931 22.53133 22.55951 22.59638 22.63480 22.65014 22.65755 22.67767 22.76295 22.76887 41.51101 217.72824 217.76211 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 Cl Cl O C C C C C C C C C C C C H H H H H H H H -0.051503 -0.043787 -0.414332 0.461839 0.406785 -0.528888 -0.389326 -0.326504 -0.344039 0.364269 -0.191930 -0.353962 -0.226827 -0.231054 -0.224962 0.257756 0.255749 0.234450 0.260071 0.257271 0.235029 0.236938 0.356956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O C C C C C C C C C C C C -0.051503 -0.043787 -0.057376 0.461839 0.406785 -0.528888 -0.131569 -0.326504 -0.088291 0.364269 0.042521 -0.093891 0.030444 0.003975 0.011976 0.00000 5.77371867e-01 -3.63022234e-01 5.94884343e-01 1.94101349e+02 -1.72804690e+01 1.53527093e+02 7.50469904e-02 1.01003944e+00 9.45537335e+01 -6.4539 -2.7701 -0.0031 -0.0022 -0.0012 6.9142 28.3448 59.0910 72.7064 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 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 28.1612 59.0852 72.7020 126.6020 148.8735 203.0154 239.5507 256.1185 275.7877 288.2597 369.1089 383.1452 416.4018 454.5350 456.8222 481.6030 507.8349 531.7606 565.3877 602.8922 624.4424 673.8232 708.5276 730.6433 741.3668 760.8611 793.5745 864.9708 883.3097 890.1719 950.1284 971.6155 986.6982 1002.6778 1019.5039 1033.6563 1077.9210 1107.1275 1123.9383 1173.0679 1174.4005 1183.9555 1250.2383 1292.5454 1317.3548 1358.2014 1376.9022 1414.6897 1424.4665 1451.5276 1487.6191 1568.2720 1587.9990 1601.0922 1608.8011 3137.4271 3145.8854 3149.4289 3164.1543 3166.4600 3176.7595 3180.7290 3492.8976 8.8739 8.3295 6.1069 8.1549 5.5140 7.2013 5.1612 7.1724 8.6096 6.3566 5.7512 8.0237 6.9176 3.7596 1.1140 4.8461 3.7915 6.1531 4.5881 4.8643 6.9298 7.2742 3.1265 3.6305 6.5994 1.2511 1.5812 1.4446 5.1330 1.4121 1.3816 1.3313 1.3348 6.8282 7.3106 2.5790 1.9209 1.8997 1.6436 1.1169 1.4218 1.2099 1.4772 1.5342 3.0510 7.2963 6.5180 2.6380 2.5448 2.4222 3.3617 6.1332 6.1827 7.2471 7.5933 1.0857 1.0870 1.0907 1.0956 1.0932 1.1000 1.0986 1.0647 0.0041 0.0171 0.0190 0.0770 0.0720 0.1749 0.1745 0.2772 0.3858 0.3112 0.4617 0.6940 0.7067 0.4576 0.1370 0.6623 0.5761 1.0251 0.8641 1.0417 1.5920 1.9459 0.9247 1.1419 2.1371 0.4267 0.5867 0.6368 2.3596 0.6593 0.7349 0.7405 0.7657 4.0446 4.4769 1.6235 1.3150 1.3719 1.2233 0.9056 1.1554 0.9992 1.3605 1.5102 3.1196 7.9301 7.2807 3.1106 3.0423 3.0069 4.3833 8.8875 9.1861 10.9458 11.5794 6.2963 6.3380 6.3743 6.4628 6.4582 6.5406 6.5483 7.6529 0.1754 0.4647 0.5725 0.5409 0.1826 0.2210 1.5426 1.8729 1.6612 4.5745 1.1732 4.1121 8.1126 18.1288 132.3808 9.0567 3.5121 8.1620 4.5566 0.6389 12.3407 29.2788 8.1056 1.9657 8.6231 95.1644 42.8795 1.7709 21.6199 1.1417 0.5521 0.4610 0.4126 48.9286 36.6498 3.9899 5.4732 2.3912 2.6244 46.1664 192.3327 0.5467 8.1888 12.5112 5.7867 5.9835 1.5698 84.5657 40.9877 43.8910 7.9302 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