Gaussian 09 GINC-KIMIK2125 CBGUSER 000063093 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 321.3933999999999 0 1 AuxInfo=1/0/N:15,11,17,9,16,13,7,6,14,12,10,8,4,5,3,2,1/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s8;s4s9;s5s10;s11;s12s13;s14s15;s9;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11675.inp" -scrdir="/scratch/" chk=000063093.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000063093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 6 6 7 7 8 9 9 10 11 11 12 13 14 15 15 16 17 8 10 12 13 14 7 8 9 10 11 12 13 18 14 15 19 16 16 17 17 20 21 22 1.7393 1.7392 1.7303 1.7212 1.7302 1.4517 1.3949 1.3949 1.3948 1.3949 1.3948 1.3948 1.0886 1.3947 1.3948 1.0878 1.3949 1.3948 1.395 1.3948 1.0861 1.0881 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 10 1 1 6 6 6 13 2 2 7 7 7 15 3 3 8 4 4 9 5 5 10 11 11 17 12 12 13 14 14 15 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 16 16 16 17 17 17 8 9 9 10 11 11 6 12 12 13 18 18 7 14 14 15 19 19 8 16 16 9 16 16 10 17 17 17 20 20 13 21 21 15 22 22 122.1905 117.8074 120.0021 122.2178 117.7796 120.0026 119.7801 120.2212 119.9988 119.9948 120.3255 119.6796 119.7854 120.2158 119.9988 119.9981 121.1353 118.8667 122.5545 117.4458 119.9997 120.0058 119.9888 120.0053 122.5925 117.4051 120.0023 119.9993 119.9995 120.0012 119.9993 120.2097 119.791 119.9988 121.0238 118.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 6 6 18 18 2 2 7 7 7 7 19 19 3 3 8 8 4 4 9 9 5 5 10 10 11 11 20 20 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 11 10 11 1 12 1 12 13 18 13 18 2 14 2 14 15 19 15 19 3 16 3 16 4 16 4 16 5 17 5 17 17 20 17 20 13 21 13 21 12 21 12 21 15 22 15 22 14 22 14 22 90.0316 -89.986 -89.983 89.9994 0.0022 179.9857 -179.9829 0.0006 -179.9908 0.0326 -0.0051 -179.9817 -0.0078 179.987 -179.9898 0.005 -179.9925 0.0265 -0.0097 -179.9907 -0.0147 179.9875 -179.9981 0.0041 179.9873 0.0048 -0.0359 179.9816 0.0051 179.9944 -179.9896 -0.0003 0.0097 -179.9893 179.9912 -0.0078 179.9978 0.0016 -0.0043 179.9995 -179.9826 0.0135 -0.0001 179.996 179.9902 -0.0127 0.0003 179.9974 -0.005 179.9978 179.994 -0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 8778 NPrTT= 41983 LenC2= 7304 LenP2D= 22617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.50D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.01920 0.01979 0.02113 0.02152 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02161 0.02166 0.02180 0.02697 0.14601 0.15975 0.15999 0.16005 0.16028 0.16566 0.21849 0.22518 0.23477 0.23894 0.24930 0.24964 0.24991 0.24998 0.24999 0.25022 0.25248 0.25399 0.27676 0.31334 0.31565 0.32268 0.32488 0.34991 0.35061 0.35103 0.35216 0.35299 0.37798 0.42424 0.42579 0.42645 0.43536 0.45514 0.46189 0.46470 0.46479 0.46490 0.46496 0.47508 0.51254 RFO step: Lambda=-1.48465001D-08. 1 2 0.00104263 0.00000042 0.00000024 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.41204 3.41798 3.41633 3.43340 3.42169 2.83255 2.68285 2.67818 2.68204 2.67851 2.66968 2.65708 2.06567 2.66863 2.66640 2.06852 2.66417 2.65658 2.66439 2.66590 2.06771 2.06443 2.06688 2.13291 2.07420 2.07576 2.12883 2.08423 2.06982 2.08502 2.10020 2.09790 2.08904 2.08714 2.10690 2.08323 2.10010 2.09978 2.11035 2.07192 2.10083 2.11417 2.05649 2.11251 2.08038 2.07306 2.12975 2.11182 2.06499 2.10636 2.09719 2.09778 2.08821 2.06135 2.10150 2.12034 2.08280 2.08573 2.11465 1.37782 -1.79070 -1.79102 1.32365 -0.00175 3.12689 -3.11607 0.01257 -3.12630 0.03015 -0.01105 -3.13778 -0.00138 3.12692 -3.11626 0.01203 -3.12762 0.02749 -0.01204 -3.14011 -0.01297 3.12307 -3.14149 -0.00546 -3.13722 0.00243 -0.01067 3.12898 -0.01246 3.12397 -3.14062 -0.00419 0.00411 -3.13405 3.13196 -0.00620 3.13299 -0.00621 -0.00323 3.14076 -3.13876 0.00041 0.00477 -3.13925 3.13264 -0.00680 -0.00392 3.13982 0.00397 -3.13981 -3.14103 -0.00163 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -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 0.00000 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 0.00003 0.00006 0.00007 0.00001 0.00006 -0.00005 -0.00003 0.00002 -0.00005 0.00002 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00127 -0.00123 -0.00123 -0.00120 0.00017 0.00002 0.00013 -0.00002 -0.00003 0.00001 0.00000 0.00005 0.00019 0.00003 0.00016 0.00000 -0.00006 -0.00003 -0.00003 0.00001 -0.00010 -0.00013 0.00005 0.00002 -0.00002 0.00000 -0.00006 -0.00004 -0.00011 -0.00014 0.00005 0.00002 0.00004 -0.00001 0.00000 -0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00007 -0.00001 -0.00006 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00003 -0.00003 0.00009 -0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00005 -0.00003 -0.00026 -0.00023 -0.00023 -0.00020 0.00007 0.00018 0.00003 0.00014 -0.00011 -0.00004 -0.00008 0.00000 0.00007 0.00019 0.00004 0.00016 -0.00010 -0.00007 -0.00007 -0.00004 -0.00006 0.00001 -0.00017 -0.00010 0.00010 -0.00003 0.00003 -0.00011 -0.00006 0.00001 -0.00018 -0.00012 -0.00008 0.00004 -0.00011 0.00002 0.00005 0.00003 -0.00001 -0.00003 -0.00006 -0.00004 0.00008 0.00010 0.00003 0.00003 -0.00004 -0.00003 0.00013 0.00013 0.00001 0.00001 0.00001 0.00007 0.00008 -0.00007 0.00005 -0.00011 -0.00003 0.00004 -0.00005 0.00005 -0.00005 -0.00002 -0.00001 -0.00005 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00008 -0.00004 -0.00004 0.00012 -0.00006 -0.00006 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00005 0.00005 0.00000 -0.00005 0.00006 -0.00001 -0.00153 -0.00146 -0.00146 -0.00139 0.00024 0.00020 0.00017 0.00013 -0.00014 -0.00003 -0.00007 0.00004 0.00026 0.00023 0.00020 0.00016 -0.00016 -0.00010 -0.00009 -0.00003 -0.00016 -0.00012 -0.00012 -0.00008 0.00008 -0.00003 -0.00004 -0.00015 -0.00017 -0.00013 -0.00013 -0.00010 -0.00005 0.00003 -0.00011 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00008 0.00008 -0.00001 0.00001 -0.00004 -0.00002 0.00011 0.00009 0.00004 0.00001 3.41204 3.41805 3.41641 3.43333 3.42174 2.83245 2.68282 2.67822 2.68199 2.67856 2.66963 2.65705 2.06567 2.66857 2.66637 2.06852 2.66415 2.65660 2.66437 2.66592 2.06771 2.06442 2.06687 2.13299 2.07416 2.07572 2.12895 2.08417 2.06977 2.08501 2.10019 2.09791 2.08906 2.08713 2.10689 2.08319 2.10009 2.09983 2.11036 2.07192 2.10082 2.11418 2.05644 2.11255 2.08039 2.07305 2.12975 2.11184 2.06495 2.10638 2.09721 2.09778 2.08819 2.06130 2.10155 2.12034 2.08275 2.08579 2.11464 1.37629 -1.79216 -1.79248 1.32226 -0.00151 3.12709 -3.11591 0.01270 -3.12645 0.03013 -0.01112 -3.13773 -0.00111 3.12714 -3.11606 0.01220 -3.12778 0.02739 -0.01213 -3.14015 -0.01312 3.12295 3.14157 -0.00554 -3.13714 0.00239 -0.01070 3.12883 -0.01263 3.12384 -3.14076 -0.00429 0.00407 -3.13402 3.13186 -0.00623 3.13300 -0.00620 -0.00325 3.14074 -3.13879 0.00038 0.00485 -3.13917 3.13264 -0.00678 -0.00397 3.13980 0.00409 -3.13972 -3.14100 -0.00161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.004154 0.001043 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.154630e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 6 6 7 7 8 9 9 10 11 11 12 13 14 15 15 16 17 8 10 12 13 14 7 8 9 10 11 12 13 18 14 15 19 16 16 17 17 20 21 22 1.8056 1.8087 1.8078 1.8169 1.8107 1.4989 1.4197 1.4172 1.4193 1.4174 1.4127 1.4061 1.0931 1.4122 1.411 1.0946 1.4098 1.4058 1.4099 1.4107 1.0942 1.0925 1.0937 -DE/DX = 0.0|-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 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 7 7 8 6 6 10 1 1 6 6 6 13 2 2 7 7 7 15 3 3 8 4 4 9 5 5 10 11 11 17 12 12 13 14 14 15 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 16 16 16 17 17 17 8 9 9 10 11 11 6 12 12 13 18 18 7 14 14 15 19 19 8 16 16 9 16 16 10 17 17 17 20 20 13 21 21 15 22 22 122.2067 118.8428 118.9326 121.9728 119.4175 118.5922 119.4628 120.3324 120.2006 119.6933 119.5846 120.7166 119.3602 120.327 120.3084 120.9142 118.7124 120.3689 121.1333 117.8282 121.0377 119.1971 118.7774 122.0254 120.9983 118.3153 120.6857 120.1601 120.1941 119.6455 118.1064 120.4071 121.4864 119.3355 119.5037 121.1607 -DE/DX = 0.0|-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 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 6 6 18 18 2 2 7 7 7 7 19 19 3 3 8 8 4 4 9 9 5 5 10 10 11 11 20 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 10 11 10 11 1 12 1 12 13 18 13 18 2 14 2 14 15 19 15 19 3 16 3 16 4 16 4 16 5 17 5 17 17 20 17 20 13 21 13 21 12 21 12 21 15 22 15 22 14 22 14 78.9431 -102.5996 -102.6178 75.8395 -0.1 179.1578 -178.5378 0.72 -179.124 1.7277 -0.6331 -179.7814 -0.079 179.159 -178.5486 0.6895 -179.1994 1.5752 -0.6898 -179.9152 -0.7431 178.9386 180.0057 -0.3126 -179.7497 0.139 -0.6112 179.2775 -0.7138 178.9904 -179.9445 -0.2403 0.2356 -179.5678 179.4482 -0.3553 179.507 -0.3557 -0.1849 179.9524 -179.8377 0.0234 0.2731 -179.8657 179.4873 -0.3895 -0.2247 179.8985 0.2275 -179.8978 -179.968 -DE/DX = 0.0|-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 0 321.3933999999999 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0.01408 0.01460 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97479 1.00924 1.09279 0.92187 1.79933 1.78676 1.80221 0.22706 0.22809 0.22728 0.88622 0.72595 0.91722 0.83459 0.60322 0.94328 0.74383 1.22402 0.97478 1.00925 1.09248 0.92240 1.80132 1.80208 1.78492 0.22689 0.22729 0.22825 0.91160 0.91560 0.70233 0.87467 0.94262 0.57057 0.74383 1.22402 0.97466 1.00952 1.09282 0.91993 1.79634 1.79008 1.80203 0.22736 0.22774 0.22746 0.84777 0.76908 0.91341 0.78743 0.66280 0.94687 0.74382 1.22404 0.97445 1.00975 1.09005 0.92327 1.79938 1.78704 1.80241 0.22706 0.22795 0.22746 0.88659 0.73092 0.91788 0.85622 0.60258 0.95721 0.74382 1.22403 0.97459 1.00961 1.09153 0.91997 1.79349 1.80225 1.79282 0.22762 0.22750 0.22753 0.81112 0.91571 0.80370 0.73417 0.95491 0.71636 1.17426 0.81376 0.75431 0.35971 0.92221 0.91893 0.80265 -0.14737 -0.29700 0.21233 1.17425 0.81376 0.75313 0.36441 0.91435 0.80847 0.92501 -0.17584 0.22380 -0.23448 1.17431 0.81377 0.73479 0.71965 0.90880 0.83465 0.86668 0.02680 0.04088 0.24630 1.17432 0.81392 0.75102 0.52246 0.91075 0.94157 0.78859 0.04527 0.18625 0.21629 1.17432 0.81375 0.73599 0.71764 0.92739 0.86069 0.81912 0.00581 0.24895 0.02219 1.17435 0.81397 0.75459 0.52643 0.93732 0.76804 0.92765 0.10868 0.22891 0.12654 1.17432 0.81387 0.74386 0.62608 0.90028 0.85800 0.84952 -0.08685 -0.02485 0.23714 1.17435 0.81397 0.75188 0.60586 0.93252 0.83526 0.83877 0.00289 -0.05911 0.24696 1.17433 0.81387 0.74424 0.62959 0.88022 0.85064 0.87704 -0.07704 0.24319 -0.00680 1.17437 0.81412 0.75667 0.50737 0.92397 0.75821 0.94506 -0.03234 0.23493 0.13094 1.17432 0.81399 0.74942 0.52307 0.95373 0.89214 0.79602 0.17053 -0.07113 0.20696 1.17435 0.81403 0.75379 0.52296 0.95785 0.77284 0.90104 0.15868 0.22041 -0.04333 0.51256 0.20667 0.51669 0.22087 0.51838 0.23642 0.51004 0.20841 0.51416 0.22215 -0.6050 0.8439 -2.6017 2.8013 -125.6869 -135.7846 -128.2888 0.2826 7.3857 -0.2097 4.2332 -5.8644 1.6313 0.2826 7.3857 -0.2097 -45.4135 30.2281 -94.7466 -20.0777 6.3403 -48.0646 -23.7115 8.0949 -24.0314 0.3737 -5531.8618 -1918.0095 -1010.9627 22.9041 277.4485 16.5845 -10.1578 200.8288 -2.2510 -1334.8498 -1118.9056 -517.1047 -0.1616 49.3254 7.7534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.3933999999999 AuxInfo=1/0/N:15,11,17,9,16,13,7,6,14,12,10,8,4,5,3,2,1/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s8;s4s9;s5s10;s11;s12s13;s14s15;s9;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.769293 0.000000 3.259368 5.721822 0.000000 6.422912 6.191349 5.529835 0.000000 5.729623 3.258056 8.518035 8.737722 0.000000 2.792364 3.114747 4.131709 4.111307 5.361320 0.000000 3.121497 2.793395 5.364808 5.291496 4.133179 1.498923 0.000000 1.805573 3.538179 2.811603 4.617547 6.048809 1.419705 2.555524 0.000000 4.107185 3.888440 4.623621 2.787552 6.205275 1.417232 2.510955 2.443541 0.000000 3.544757 1.808718 6.050290 6.183584 2.811864 2.552270 1.419275 3.373512 3.500402 0.000000 3.900012 4.106486 6.218022 5.869463 4.620835 2.518506 1.417406 3.511043 3.256227 2.439028 0.000000 2.798623 4.537401 1.807844 4.088284 7.337854 2.455441 3.844029 1.412733 2.816088 4.670504 4.740160 0.000000 4.606077 4.804820 4.069634 1.816876 7.457998 2.441265 3.804004 2.800672 1.406064 4.752498 4.546271 2.414803 0.000000 4.546765 2.800917 7.341655 7.393729 1.810681 3.842213 2.455911 4.671851 4.729246 1.412176 2.810419 6.020023 6.055178 0.000000 4.831029 4.630361 7.481457 7.134855 4.090872 3.823214 2.460676 4.774405 4.554395 2.821801 1.410998 6.075802 5.896721 2.434548 0.000000 4.118706 5.104436 2.763239 2.781459 7.978667 2.853862 4.352282 2.457080 2.459617 5.256916 5.183022 1.409817 1.405802 6.627866 6.570938 0.000000 5.110645 4.118849 7.980215 7.818968 2.772782 4.346505 2.847979 5.254830 5.167740 2.452419 2.445658 6.624928 6.547566 1.409934 1.410731 7.198226 0.000000 4.967687 4.152828 5.716628 2.923087 6.068783 2.175574 2.704598 3.434972 1.093108 3.581273 3.212905 3.909158 2.177626 4.612676 4.336282 3.447776 4.935521 0.000000 4.156425 4.960648 6.073212 5.551722 5.715441 2.701874 2.167477 3.582698 3.204595 3.427080 1.094614 4.614782 4.320716 3.904998 2.179630 4.941574 3.439390 3.213439 0.000000 5.638641 5.724535 8.231658 7.753168 4.944011 4.695106 3.450597 5.612758 5.321920 3.915988 2.177408 6.859562 6.617005 3.425890 1.094187 7.313645 2.171276 5.041032 2.514705 0.000000 4.975690 6.050058 2.882478 2.926638 9.017461 3.946302 5.444718 3.446194 3.452446 6.326284 6.248326 2.177177 2.184944 7.706869 7.644179 1.092451 8.290386 4.354004 5.941591 8.358143 0.000000 6.056287 4.969469 9.020193 8.844176 2.879941 5.440226 3.941619 6.324915 6.234667 3.437735 3.443894 7.705019 7.623004 2.168667 2.187064 8.291845 1.093747 5.937076 4.353732 2.517946 9.383949 0.000000 0.4122100 0.1746197 0.1491086 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= 206 206 206 206 206 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 8778 NPrTT= 41983 LenC2= 7256 LenP2D= 22342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.48D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 205 205 205 205 205 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2759.20152793126 -2759.20763747921 -0.006109547946 -2759.42533582724 -0.217698348034 -2759.39939076338 0.025945063866 -2759.48772848287 -0.088337719492 -2759.49927006049 -0.011541577619 -2759.50012905230 -0.000858991816 -2759.50018504713 -0.000055994828 -2759.50019107959 -0.000006032454 -2759.50046972794 -0.000278648354 -2759.50046980783 -0.000000079887 -2759.50046967673 0.000000131097 -2759.50047027710 -0.000000600368 -2759.50047029702 -0.000000019922 -2759.50047029803 -0.000000001008 -2759.50047029803 -0.000000000005 -2759.50047029811 -0.000000000076 -2759.50047029808 0.000000000031 -2759.50047030 18 2.752028750604e+03 -1.002840216007e+04 2.769273262856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063899. IVT= 166874 IEndB= 166874 NGot= 4160749568 MDV= 3865082490 LenX= 3865082490 LenY= 3865033649 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38040257e-01 3.32020507e-01 -1.02358636e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.015432685 -0.028759830 -0.000166375 0.012167043 0.001418604 0.030891182 0.018873040 -0.030885221 0.004030731 0.020131866 0.038056390 0.000614814 -0.023244188 0.001532350 0.030174188 0.009014679 0.007342576 0.005431532 -0.004846984 -0.003986393 -0.008235895 0.007560181 0.006112477 0.000287669 0.001418201 0.012476845 -0.001256936 -0.007536976 -0.000271851 -0.009344728 -0.003539084 0.000014334 -0.012550539 -0.004108646 0.020447318 -0.001722712 -0.014065623 -0.027516910 -0.000699568 0.004539762 -0.000853884 -0.018656847 -0.003012730 -0.000129004 -0.008271805 0.011659008 0.005441524 0.001367448 -0.008068995 -0.000676577 -0.009322243 -0.003262231 0.001970243 -0.000113193 0.005803628 -0.000342410 -0.000816779 -0.002739172 -0.000303620 -0.005033852 0.003939819 -0.001148059 0.000611497 -0.005249912 0.000061099 0.002782409 0.038056390 0.012270799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2759.51924268120 -2759.51950155048 -0.000258869277 -2759.51950189203 -0.000000341554 -2759.51950241950 -0.000000527463 -2759.51980613639 -0.000303716900 -2759.51980645082 -0.000000314421 -2759.51980631777 0.000000133051 -2759.51980648739 -0.000000169622 -2759.51980649264 -0.000000005255 -2759.51980649311 -0.000000000464 -2759.51980649310 0.000000000005 -2759.51980649314 -0.000000000034 -2759.51980649 12 2.750743646183e+03 -9.954324831005e+03 2.733011112452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063899. IVT= 166874 IEndB= 166874 NGot= 4160749568 MDV= 3865082490 LenX= 3865082490 LenY= 3865033649 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726743 -100.725514 -100.724016 -100.722449 -100.720989 -10.001523 -9.999171 -9.995722 -9.995441 -9.993453 -9.967544 -9.961192 -9.953356 -9.948523 -9.944019 -9.940114 -9.939562 -9.205641 -9.204385 -9.202978 -9.201345 -9.199913 -7.031890 -7.030617 -7.028955 -7.027499 -7.026072 -7.017568 -7.016880 -7.016378 -7.015566 -7.014911 -7.014519 -7.013377 -7.012572 -7.011882 -7.011211 -0.862594 -0.847426 -0.818956 -0.803401 -0.790885 -0.783684 -0.768095 -0.728769 -0.691363 -0.685311 -0.678182 -0.611745 -0.570928 -0.565382 -0.555894 -0.494325 -0.479600 -0.476790 -0.459091 -0.443951 -0.425157 -0.414811 -0.413877 -0.408728 -0.395013 -0.385384 -0.378103 -0.365042 -0.353056 -0.349372 -0.341707 -0.317415 -0.312544 -0.308123 -0.299538 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1.377964 1.426975 5.838455 5.845198 5.851135 5.856578 5.859384 5.874065 5.877128 5.882778 5.887893 5.889775 5.898113 5.904829 5.907748 5.948641 5.974844 8.718496 8.743417 8.818487 8.893256 8.945286 22.196262 22.388454 22.482668 22.512245 22.543038 22.590506 22.625439 22.637451 22.640243 22.649970 22.751437 22.755576 217.612847 217.642722 217.724840 217.807381 217.863592 137.016849 137.016816 137.016872 137.016815 137.016857 15.955618 15.954984 15.955007 15.956202 15.955627 15.953980 15.953874 15.953784 15.953585 15.954765 15.954517 15.955714 21.398273 21.398383 21.398166 21.398348 21.398235 20.478620 20.478699 20.478875 20.478764 20.478693 20.497868 20.498278 20.497807 20.498351 20.497748 20.497831 20.497721 20.498250 20.497773 20.498179 1.808190 1.944319 2.436647 2.492596 2.827813 2.273834 2.473267 2.145829 1.921553 2.145613 2.343556 1.571433 1.801583 1.793931 1.770594 1.548138 1.439040 1.371090 1.380393 1.767566 2.007525 1.779120 1.910360 1.792769 1.153419 1.232487 1.522464 1.931505 1.693911 1.672148 1.654541 1.927364 1.947325 1.645501 2.302575 2.285017 2.404414 2.157664 2.539235 2.532052 1.746537 1.583738 1.833492 1.952954 1.564192 1.630057 1.658930 2.414005 1.869495 2.704095 2.852590 2.950000 2.847726 1.907255 1.877548 1.258975 1.271930 1.313828 1.295783 1.461949 1.054519 1.168499 1.705485 1.443355 1.227423 1.335576 1.251561 1.408961 1.335021 1.379597 1.282230 1.425137 1.374391 1.659810 1.669711 2.332804 1.512000 2.324445 2.090358 1.968643 1.983103 1.607779 1.677713 1.554636 1.934894 2.342545 1.983258 1.824705 1.991161 2.192499 1.840812 2.171257 2.073107 1.807918 1.952736 1.893651 2.450385 2.619798 2.342024 2.589189 2.617177 2.666781 2.089453 2.407495 2.283662 3.067983 2.997426 2.939781 3.140650 3.091366 2.890305 3.086485 3.047428 3.154805 2.868776 2.973436 2.984329 2.725978 2.896559 3.011907 2.941418 2.851341 2.565488 3.171170 2.841341 3.086803 2.949191 3.027319 2.951648 2.965802 3.014667 3.148033 3.052341 3.053973 3.144672 3.312013 3.716711 2.883710 3.401130 3.159401 3.396209 3.081690 3.174744 3.737038 3.288894 3.051347 16.523092 16.520114 16.520390 16.519395 16.519399 16.557796 16.534725 16.572054 16.523826 16.575818 16.514008 16.577011 16.578782 16.508870 16.510394 34.829085 34.843751 34.877936 34.911046 34.936697 57.408040 57.402908 57.406155 57.406129 57.411245 57.406803 57.399612 57.398221 57.396521 57.391427 57.380145 57.389014 561.839346 561.868380 561.960891 562.050403 562.111500 2.750743646183D+03 PT2176.800S Fri Jun 2 20:22:21 2017 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.052255 0.045085 0.036844 0.011913 0.029273 0.486219 0.433141 -0.366623 -0.350429 -0.325846 -0.366491 -0.091375 -0.143351 -0.129281 -0.213305 -0.209048 -0.232639 0.280772 0.262448 0.245201 0.281554 0.263683 0.00000 -10.00152 -9.99917 -9.99572 -9.99544 -9.99345 -9.96754 -9.96119 -9.95336 -9.94852 -9.94402 -9.94011 -9.93956 -9.20564 -9.20438 -9.20298 -9.20134 -9.19991 -7.03189 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0.56583 0.57516 0.58816 0.62102 0.62821 0.62923 0.64669 0.65540 0.66758 0.67398 0.67941 0.68579 0.70166 0.71289 0.73153 0.73666 0.74767 0.75351 0.77078 0.81951 0.84118 0.85982 0.86228 0.89188 0.89510 0.90875 0.92510 0.94775 0.96035 0.99641 1.00941 1.01728 1.05785 1.11831 1.12315 1.15052 1.17976 1.19167 1.21310 1.23558 1.27925 1.37796 1.42698 5.83846 5.84520 5.85113 5.85658 5.85938 5.87406 5.87713 5.88278 5.88789 5.88978 5.89811 5.90483 5.90775 5.94864 5.97484 8.71850 8.74342 8.81849 8.89326 8.94529 22.19626 22.38845 22.48267 22.51225 22.54304 22.59051 22.62544 22.63745 22.64024 22.64997 22.75144 22.75558 217.61285 217.64272 217.72484 217.80738 217.86359 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 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216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97508 1.00936 1.09558 0.92279 1.79882 1.78597 1.80236 0.22727 0.22849 0.22745 0.87738 0.71133 0.91711 0.84452 0.62907 0.95252 0.74385 1.22399 0.97505 1.00942 1.09485 0.92357 1.80105 1.80230 1.78383 0.22710 0.22748 0.22871 0.90572 0.91601 0.68346 0.88706 0.95522 0.59484 0.74385 1.22400 0.97492 1.00981 1.09452 0.92331 1.79666 1.78892 1.80162 0.22761 0.22821 0.22771 0.84811 0.74937 0.90561 0.82000 0.68364 0.94896 0.74384 1.22401 0.97475 1.01012 1.09104 0.92873 1.79861 1.78630 1.80246 0.22749 0.22851 0.22774 0.87223 0.71484 0.91524 0.87253 0.64394 0.97184 0.74384 1.22400 0.97486 1.00990 1.09312 0.92316 1.79355 1.80240 1.79133 0.22794 0.22771 0.22801 0.80770 0.91479 0.78007 0.76747 0.96785 0.72867 1.17435 0.81384 0.75190 0.41765 0.90034 0.90102 0.79793 -0.13473 -0.28177 0.21764 1.17434 0.81385 0.75075 0.42155 0.89124 0.80191 0.91039 -0.16489 0.23514 -0.24160 1.17442 0.81381 0.73349 0.75192 0.89049 0.80853 0.85182 -0.00405 0.04069 0.24380 1.17436 0.81397 0.75191 0.54222 0.90339 0.93214 0.78706 0.04258 0.18827 0.22139 1.17444 0.81379 0.73530 0.74962 0.91130 0.84451 0.78972 -0.02144 0.24901 0.02610 1.17439 0.81401 0.75439 0.54930 0.93043 0.76283 0.91732 0.10371 0.23493 0.12608 1.17445 0.81391 0.74226 0.65799 0.88261 0.82900 0.83611 -0.10508 -0.01657 0.23323 1.17448 0.81398 0.74948 0.63962 0.91071 0.79821 0.83196 -0.02863 -0.04474 0.23767 1.17445 0.81391 0.74258 0.66031 0.85710 0.83897 0.85007 -0.08506 0.24437 -0.01637 1.17440 0.81415 0.75655 0.51787 0.91302 0.75682 0.93878 -0.02184 0.23776 0.12698 1.17435 0.81403 0.75150 0.53799 0.95501 0.87888 0.79184 0.17036 -0.04819 0.20406 1.17439 0.81407 0.75485 0.53859 0.95513 0.76715 0.88998 0.15477 0.22381 -0.04122 0.50877 0.20960 0.51295 0.22988 0.51363 0.24366 0.50580 0.20635 0.51010 0.22584 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.027064 0.016498 0.003173 -0.034232 -0.006365 0.441827 0.407336 -0.304921 -0.357287 -0.272351 -0.367384 -0.047897 -0.082742 -0.080325 -0.214497 -0.229814 -0.231521 0.281629 0.257174 0.242709 0.287855 0.264067 0.00000 -2.98536222e-01 4.38658981e-01 -1.19355904e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7588 1.1150 -3.0337 3.3200 -126.2401 -137.3847 -128.9180 -0.7589 8.6566 -0.4466 4.6075 -6.5371 1.9296 -0.7589 8.6566 -0.4466 -49.6950 48.4878 -108.1473 -23.6525 13.8478 -55.4906 -25.8626 17.5403 -28.6315 2.6700 -5792.3349 -1978.3886 -1088.2454 -66.0875 301.6613 -63.1397 140.1695 206.1688 142.1142 -1405.9280 -1179.4501 -540.8923 49.6614 50.3377 -23.3658 0 -2759.5198065 6.813E-9 1.777E-5 3.4255368,-4.8601515,1.4346147,-0.564202,6.4359606,-0.3320261 C01 [X(C12H5Cl5)] -0.2985362 0.438659 -1.193559 @ -0.000003418 0.000004015 -0.000006031 0.000013887 -0.000008316 0.000011623 0.000014197 -0.000012610 -0.000002955 -0.000009181 -0.000015558 0.000007496 -0.000007856 -0.000008550 0.000006305 -0.000034108 -0.000039568 -0.000014437 0.000029764 0.000007715 0.000062737 0.000019428 0.000017749 -0.000002332 0.000014976 0.000011122 0.000002358 -0.000022477 -0.000000940 -0.000052306 -0.000015228 0.000002047 -0.000017499 -0.000039358 0.000024900 -0.000013241 -0.000009644 0.000021348 -0.000005655 0.000034723 -0.000000921 -0.000008571 0.000020425 0.000004643 -0.000001179 0.000021006 -0.000019624 0.000005714 -0.000022248 -0.000002924 0.000023816 0.000001026 -0.000000607 0.000005710 -0.000004449 0.000006416 0.000000772 -0.000001604 0.000005907 0.000003401 -0.000004785 0.000003926 -0.000003192 0.000004924 -0.000000169 -0.000002532 321.3933999999999 AuxInfo=1/0/N:15,11,17,9,16,13,7,6,14,12,10,8,4,5,3,2,1/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s8;s4s9;s5s10;s11;s12s13;s14s15;s9;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000063093 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H5Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 321.3933999999999 0 1 AuxInfo=1/0/N:15,11,17,9,16,13,7,6,14,12,10,8,4,5,3,2,1/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s8;s4s9;s5s10;s11;s12s13;s14s15;s9;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12802.inp" -scrdir="/scratch/" chk=000063093-Freq.chk nprocshared=8 mem=31GB #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 000063093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000112 0.000038 0.079805 0.025286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.920883e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1711.0502119313 220 488 220 81 81 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 22 22 22 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 0 321.3933999999999 AuxInfo=1/0/N:15,11,17,9,16,13,7,6,14,12,10,8,4,5,3,2,1/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s8;s4s9;s5s10;s11;s12s13;s14s15;s9;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.769293 0.000000 3.259368 5.721822 0.000000 6.422912 6.191349 5.529835 0.000000 5.729623 3.258056 8.518035 8.737722 0.000000 2.792364 3.114746 4.131710 4.111307 5.361320 0.000000 3.121497 2.793395 5.364808 5.291496 4.133180 1.498922 0.000000 1.805572 3.538179 2.811603 4.617548 6.048809 1.419706 2.555525 0.000000 4.107185 3.888440 4.623621 2.787552 6.205276 1.417232 2.510955 2.443541 0.000000 3.544757 1.808718 6.050290 6.183584 2.811865 2.552270 1.419274 3.373513 3.500403 0.000000 3.900013 4.106487 6.218023 5.869464 4.620836 2.518506 1.417407 3.511043 3.256227 2.439028 0.000000 2.798623 4.537401 1.807844 4.088284 7.337855 2.455442 3.844029 1.412733 2.816089 4.670505 4.740161 0.000000 4.606077 4.804819 4.069634 1.816876 7.457998 2.441265 3.804003 2.800673 1.406063 4.752498 4.546271 2.414804 0.000000 4.546765 2.800918 7.341656 7.393729 1.810681 3.842213 2.455911 4.671852 4.729247 1.412176 2.810419 6.020024 6.055178 0.000000 4.831030 4.630361 7.481458 7.134855 4.090873 3.823213 2.460677 4.774406 4.554396 2.821801 1.410998 6.075803 5.896721 2.434549 0.000000 4.118706 5.104435 2.763239 2.781458 7.978666 2.853862 4.352282 2.457080 2.459616 5.256916 5.183022 1.409816 1.405803 6.627866 6.570938 0.000000 5.110645 4.118849 7.980215 7.818969 2.772783 4.346505 2.847980 5.254831 5.167741 2.452419 2.445659 6.624929 6.547566 1.409934 1.410732 7.198227 0.000000 4.967687 4.152828 5.716628 2.923088 6.068783 2.175573 2.704597 3.434972 1.093108 3.581273 3.212904 3.909158 2.177626 4.612676 4.336282 3.447776 4.935521 0.000000 4.156426 4.960648 6.073213 5.551722 5.715441 2.701874 2.167477 3.582699 3.204595 3.427080 1.094614 4.614783 4.320716 3.904998 2.179630 4.941575 3.439390 3.213439 0.000000 5.638641 5.724535 8.231659 7.753168 4.944011 4.695106 3.450598 5.612758 5.321920 3.915987 2.177408 6.859562 6.617005 3.425889 1.094186 7.313645 2.171276 5.041031 2.514705 0.000000 4.975690 6.050058 2.882478 2.926638 9.017461 3.946302 5.444718 3.446194 3.452446 6.326284 6.248327 2.177177 2.184945 7.706870 7.644180 1.092451 8.290386 4.354004 5.941592 8.358143 0.000000 6.056287 4.969469 9.020194 8.844177 2.879942 5.440226 3.941619 6.324915 6.234667 3.437735 3.443894 7.705020 7.623004 2.168666 2.187065 8.291845 1.093747 5.937076 4.353732 2.517946 9.383949 0.000000 C12H5Cl5 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 0 321.3933999999999 AuxInfo=1/0/N:15,11,17,9,16,13,7,6,14,12,10,8,4,5,3,2,1/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s3s8;s4s9;s5s10;s11;s12s13;s14s15;s9;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4122100 0.1746197 0.1491086 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= 8778 NPrTT= 41983 LenC2= 7256 LenP2D= 22342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.48D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 205 205 205 205 205 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2759.26630138352 -2759.25954871417 0.006752669350 -2759.43794978727 -0.178401073103 -2759.42886685503 0.009082932243 -2759.49910415468 -0.070237299657 -2759.51881646637 -0.019712311690 -2759.51946323833 -0.000646771958 -2759.51954100712 -0.000077768786 -2759.51954976271 -0.000008755597 -2759.51983554034 -0.000285777626 -2759.51983545925 0.000000081085 -2759.51983534063 0.000000118622 -2759.51983596461 -0.000000623975 -2759.51983598200 -0.000000017389 -2759.51983598303 -0.000000001031 -2759.51983598318 -0.000000000152 -2759.51983598321 -0.000000000028 -2759.51983598317 0.000000000037 -2759.51983598 18 2.750743462218e+03 -9.954324269046e+03 2.733010758913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064251. IVT= 167226 IEndB= 167226 NGot= 4160749568 MDV= 3865082138 LenX= 3865082138 LenY= 3865033297 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= 24310 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300904016. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.63D-14 1.45D-09 XBig12= 4.14D+02 8.27D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.63D-14 1.45D-09 XBig12= 5.99D+01 9.59D-01. 66 vectors produced by pass 2 Test12= 1.63D-14 1.45D-09 XBig12= 6.24D-01 1.37D-01. 66 vectors produced by pass 3 Test12= 1.63D-14 1.45D-09 XBig12= 1.30D-03 3.75D-03. 63 vectors produced by pass 4 Test12= 1.63D-14 1.45D-09 XBig12= 6.26D-07 1.20D-04. 17 vectors produced by pass 5 Test12= 1.63D-14 1.45D-09 XBig12= 1.07D-10 8.08D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.45D-09 XBig12= 3.31D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 347 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.099 -6.595 164.961 12.458 9.938 133.239 391.232 -17.242 319.459 24.004 28.504 259.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1051.300S Fri Jun 2 20:24:44 2017 -100.72674 -100.72552 -100.72400 -100.72247 -100.72100 -10.00152 -9.99917 -9.99572 -9.99544 -9.99346 -9.96754 -9.96120 -9.95335 -9.94852 -9.94402 -9.94012 -9.93957 -9.20564 -9.20439 -9.20297 -9.20136 -9.19992 -7.03189 -7.03062 -7.02894 -7.02752 -7.02608 -7.01757 -7.01688 -7.01638 -7.01557 -7.01490 -7.01451 -7.01339 -7.01259 -7.01189 -7.01122 -0.86259 -0.84743 -0.81895 -0.80340 -0.79089 -0.78369 -0.76809 -0.72877 -0.69136 -0.68531 -0.67818 -0.61175 -0.57093 -0.56538 -0.55589 -0.49433 -0.47960 -0.47679 -0.45909 -0.44395 -0.42516 -0.41481 -0.41388 -0.40873 -0.39501 -0.38539 -0.37810 -0.36504 -0.35306 -0.34937 -0.34171 -0.31742 -0.31255 -0.30813 -0.29953 -0.29436 -0.28828 -0.28710 -0.27811 -0.27366 -0.25472 -0.24741 -0.23747 -0.23515 -0.08522 -0.07777 -0.06974 -0.06772 -0.06532 -0.05276 -0.03071 0.00471 0.00666 0.05659 0.06526 0.09807 0.10542 0.11846 0.12451 0.13177 0.14892 0.17249 0.17626 0.18153 0.18812 0.21152 0.22412 0.23524 0.24840 0.25511 0.26184 0.28934 0.29113 0.30248 0.31103 0.32023 0.32570 0.32986 0.33567 0.34230 0.34405 0.35834 0.36043 0.36590 0.36736 0.37169 0.37465 0.38011 0.39280 0.40144 0.40867 0.42188 0.43363 0.44859 0.45355 0.47254 0.48615 0.49059 0.50576 0.51709 0.52898 0.53237 0.53718 0.56580 0.57519 0.58815 0.62101 0.62822 0.62924 0.64670 0.65539 0.66757 0.67398 0.67941 0.68580 0.70164 0.71286 0.73152 0.73665 0.74766 0.75351 0.77076 0.81952 0.84113 0.85981 0.86225 0.89189 0.89503 0.90874 0.92509 0.94776 0.96039 0.99640 1.00942 1.01725 1.05788 1.11833 1.12316 1.15050 1.17970 1.19167 1.21310 1.23559 1.27927 1.37796 1.42696 5.83843 5.84521 5.85113 5.85658 5.85938 5.87407 5.87712 5.88277 5.88788 5.88978 5.89810 5.90483 5.90774 5.94861 5.97479 8.71850 8.74340 8.81851 8.89324 8.94527 22.19626 22.38845 22.48267 22.51224 22.54304 22.59051 22.62544 22.63745 22.64024 22.64997 22.75144 22.75557 217.61285 217.64271 217.72485 217.80737 217.86358 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.027079 0.016521 0.003179 -0.034215 -0.006381 0.441829 0.407348 -0.304883 -0.357338 -0.272387 -0.367355 -0.047916 -0.082720 -0.080322 -0.214555 -0.229846 -0.231510 0.281636 0.257153 0.242739 0.287871 0.264072 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.027079 0.016521 0.003179 -0.034215 -0.006381 0.441829 0.407348 -0.304883 -0.075702 -0.272387 -0.110201 -0.047916 -0.082720 -0.080322 0.028184 0.058024 0.032562 0.00000 1.79960862e-01 7.30651032e-01 1.06787828e+00 2.28098946e+02 -6.59473574e+00 1.64961390e+02 1.24577836e+01 9.93800479e+00 1.33239224e+02 0.0024 0.0025 0.0034 2.3797 3.4591 7.1401 17.6662 42.7483 45.2153 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 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 17.6231 42.7478 45.2151 81.2689 101.7159 150.1226 161.8996 190.4651 194.5538 203.6426 216.8141 253.2686 272.0609 307.6228 315.4795 360.9544 388.3810 434.6761 450.9819 463.0281 506.9016 533.7799 540.7181 583.9544 600.2878 655.7112 712.4695 724.9733 730.1660 773.7157 794.2315 836.8393 865.1350 884.8600 907.9275 975.9619 999.8325 1024.8116 1074.7182 1105.9747 1124.4647 1152.7428 1182.5658 1201.7889 1280.8366 1349.3184 1353.0419 1375.6394 1403.2016 1405.0711 1454.6413 1551.1675 1560.7583 1580.7551 1596.7813 3147.2952 3162.5199 3174.7172 3179.0143 3185.2722 11.7468 16.9703 17.0494 21.3832 11.7318 13.7817 10.9209 23.3332 27.6924 4.9475 5.6568 11.5706 7.4762 9.7119 23.8386 8.1798 9.2417 7.3545 9.4365 7.1293 4.0375 8.9183 5.1965 5.0041 5.7659 8.4182 6.8372 3.2410 4.7488 4.9164 1.8444 8.4690 1.4313 1.4320 1.3756 1.3402 8.4280 6.5242 3.4530 1.7868 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