Gaussian 09 GINC-KIMIK2021 CBGUSER 000092399 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.4659999999999 0 1 AuxInfo=1/0/N:6,7,13,9,4,10,5,12,11,8,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3/rA:24ClClClCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;;s2s8s10;s3s9s10;s10;s4;s6;s6;s6;s7;s7;s7;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4173.inp" -scrdir="/scratch/" chk=000092399.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 13 13 13 8 11 12 5 6 7 14 8 9 15 16 17 18 19 20 11 12 21 11 12 13 22 23 24 1.7362 1.7372 1.7273 1.4955 1.5389 1.5389 1.0924 1.3951 1.3948 1.0952 1.0956 1.0958 1.0958 1.0957 1.0951 1.3948 1.395 1.0875 1.3949 1.395 1.4992 1.0959 1.0955 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 5 6 6 7 4 4 8 4 4 4 15 15 16 4 4 4 18 18 19 1 1 5 5 5 12 11 11 12 2 2 8 3 3 9 10 10 10 22 22 23 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 7 14 7 14 14 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 5 11 11 12 21 21 12 13 13 8 10 10 9 10 10 22 23 24 23 24 24 112.3344 112.336 112.1752 109.9832 104.7469 104.7474 122.0289 117.9635 120.0076 112.2044 110.5046 110.7895 107.488 107.8861 107.7936 110.7956 110.5019 112.2061 107.7918 107.8816 107.4889 118.8166 121.1893 119.9941 119.9895 120.6485 119.362 119.9957 120.4006 119.6037 120.8948 119.0995 120.0056 118.4163 121.5762 120.0074 110.7812 109.8782 115.0017 109.0702 104.4468 107.3942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 4 4 9 9 4 4 8 8 1 1 5 5 5 5 21 21 12 12 13 13 11 11 13 13 11 11 11 12 12 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 11 1 11 12 21 12 21 2 10 2 10 3 10 3 10 2 8 2 8 3 9 3 9 22 23 24 22 23 24 -117.6918 62.3086 117.6817 -62.3178 -0.0059 179.9945 -65.1854 174.8687 55.4648 60.7288 -59.2171 -178.621 172.8031 52.8573 -66.5467 -55.4687 -174.8725 65.1812 178.618 59.2142 -60.732 66.544 -52.8598 -172.806 -0.0033 -179.99 179.9962 0.0095 -179.9815 -0.0054 0.019 179.995 0.0439 179.9899 -179.9697 -0.0237 179.9469 -0.0332 -0.0294 179.9905 179.9565 0.0095 0.0062 -179.9408 -179.9605 0.019 -0.0098 179.9697 -47.9821 72.6028 -166.1075 132.0675 -107.3477 13.942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 30193 LenC2= 5704 LenP2D= 18271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.65D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00252 0.00261 0.00826 0.01542 0.01632 0.02141 0.02154 0.02155 0.02156 0.02156 0.02159 0.02210 0.04077 0.04753 0.05374 0.05386 0.05531 0.05536 0.05813 0.07122 0.07377 0.13985 0.15367 0.15980 0.16000 0.16000 0.16000 0.16004 0.16018 0.16071 0.16344 0.16542 0.16863 0.18469 0.21292 0.24645 0.24999 0.25018 0.25107 0.27236 0.27827 0.28617 0.29103 0.29543 0.31838 0.32700 0.33743 0.34082 0.34142 0.34151 0.34164 0.34166 0.34187 0.34227 0.34557 0.34752 0.35043 0.36184 0.37011 0.42829 0.43273 0.46473 0.47770 0.50847 0.54243 RFO step: Lambda=-7.26152842D-08. 1 2 0.00027400 0.00000006 0.00000012 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.44014 3.43383 3.45885 2.89383 2.93253 2.93327 2.08696 2.67858 2.67724 2.08973 2.08876 2.08727 2.08729 2.08876 2.08984 2.67301 2.65097 2.06630 2.68483 2.67709 2.85831 2.08771 2.08766 2.07823 1.94092 1.93733 1.88356 1.94167 1.87866 1.87866 2.15973 2.08455 2.03890 1.94676 1.92010 1.94255 1.87919 1.88438 1.88866 1.94221 1.92088 1.94540 1.88872 1.88407 1.88042 2.09054 2.07774 2.11491 2.11320 2.08544 2.08455 2.00503 2.11743 2.16073 2.09099 2.05184 2.14036 2.03787 2.09133 2.15398 1.93269 1.93276 1.93835 1.86466 1.89666 1.89666 -2.07677 1.06795 2.03474 -1.10372 -0.01999 3.12473 -1.10805 3.09102 0.99776 1.06117 -1.02295 -3.11621 3.11539 1.03127 -1.06199 -1.00523 -3.09887 1.09901 3.10670 1.01306 -1.07224 1.05248 -1.04116 -3.12646 0.00171 -3.13937 3.14025 -0.00083 3.13937 -0.00269 0.00069 -3.14136 0.00135 -3.14064 -3.14076 0.00044 3.14143 -0.00014 0.00030 -3.14128 3.14133 0.00012 -0.00011 -3.14132 3.14134 -0.00027 -0.00041 3.14117 -1.03317 1.03205 3.14106 2.10859 -2.10938 -0.00037 0.00003 0.00009 -0.00010 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00012 0.00020 -0.00039 0.00001 -0.00004 -0.00004 -0.00002 -0.00007 -0.00006 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00003 -0.00017 0.00011 0.00004 -0.00004 -0.00001 -0.00002 -0.00005 -0.00004 -0.00010 -0.00005 0.00012 0.00013 -0.00008 0.00010 -0.00002 -0.00008 -0.00003 0.00000 0.00003 0.00004 0.00004 0.00001 -0.00002 -0.00009 0.00004 0.00004 0.00003 -0.00005 0.00005 0.00000 0.00007 -0.00007 0.00000 0.00003 0.00005 -0.00008 -0.00002 0.00000 0.00002 0.00009 0.00001 -0.00010 -0.00003 -0.00006 -0.00006 0.00007 0.00009 0.00000 0.00005 0.00008 0.00019 0.00022 0.00011 0.00014 0.00011 0.00014 0.00011 -0.00003 0.00001 -0.00002 0.00018 0.00021 0.00018 -0.00010 -0.00014 -0.00010 0.00004 0.00000 0.00004 -0.00016 -0.00020 -0.00016 -0.00009 -0.00005 -0.00012 -0.00008 -0.00005 -0.00001 -0.00001 0.00003 -0.00008 0.00013 -0.00012 0.00009 0.00002 0.00011 -0.00002 0.00007 0.00021 0.00000 0.00018 -0.00002 -0.00001 -0.00010 0.00002 -0.00007 0.00084 0.00088 0.00079 0.00082 0.00085 0.00077 0.00006 0.00019 -0.00015 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00011 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00000 -0.00002 0.00001 0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00003 0.00007 0.00007 -0.00011 -0.00011 0.00011 -0.00007 -0.00004 0.00006 0.00006 0.00001 -0.00005 -0.00003 -0.00005 0.00000 0.00006 0.00007 -0.00005 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00005 -0.00005 0.00022 -0.00017 -0.00006 -0.00002 0.00008 0.00005 -0.00004 -0.00002 0.00006 0.00005 0.00009 0.00002 -0.00014 -0.00009 -0.00006 0.00018 -0.00020 0.00004 -0.00012 0.00011 -0.00006 -0.00007 -0.00005 0.00006 0.00005 0.00007 -0.00010 -0.00011 -0.00009 -0.00009 -0.00005 -0.00008 -0.00021 -0.00018 -0.00021 -0.00005 -0.00002 -0.00005 0.00003 0.00024 -0.00020 0.00000 -0.00022 -0.00005 0.00000 0.00017 -0.00003 0.00022 -0.00023 0.00002 0.00012 -0.00002 -0.00006 -0.00019 0.00021 -0.00003 0.00006 -0.00018 -0.00011 0.00004 0.00005 0.00019 -0.00047 -0.00037 -0.00040 -0.00063 -0.00054 -0.00056 0.00018 0.00039 -0.00054 0.00003 -0.00003 -0.00004 -0.00003 -0.00009 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00006 -0.00005 0.00001 -0.00016 0.00016 0.00002 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00006 -0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00010 -0.00004 -0.00006 -0.00002 0.00027 -0.00025 -0.00008 -0.00002 0.00010 0.00014 -0.00003 -0.00011 0.00003 -0.00001 0.00003 0.00010 -0.00005 -0.00009 -0.00001 0.00026 -0.00001 0.00026 -0.00001 0.00026 0.00005 0.00007 0.00006 0.00003 0.00006 0.00005 0.00008 0.00010 0.00009 -0.00019 -0.00019 -0.00018 -0.00018 -0.00018 -0.00017 -0.00021 -0.00022 -0.00021 -0.00006 0.00019 -0.00032 -0.00008 -0.00027 -0.00005 -0.00002 0.00020 -0.00010 0.00035 -0.00035 0.00010 0.00014 0.00009 -0.00008 -0.00013 0.00041 -0.00003 0.00024 -0.00021 -0.00012 -0.00006 0.00006 0.00012 0.00037 0.00050 0.00040 0.00018 0.00031 0.00021 3.44033 3.43422 3.45831 2.89387 2.93249 2.93322 2.08693 2.67849 2.67728 2.08971 2.08874 2.08725 2.08726 2.08874 2.08982 2.67295 2.65092 2.06631 2.68467 2.67726 2.85834 2.08765 2.08765 2.07822 1.94091 1.93731 1.88354 1.94169 1.87867 1.87868 2.15976 2.08458 2.03883 1.94674 1.92013 1.94256 1.87917 1.88439 1.88864 1.94221 1.92092 1.94538 1.88871 1.88408 1.88041 2.09050 2.07778 2.11490 2.11330 2.08540 2.08449 2.00501 2.11769 2.16048 2.09091 2.05182 2.14046 2.03801 2.09131 2.15387 1.93271 1.93275 1.93838 1.86476 1.89661 1.89657 -2.07678 1.06822 2.03473 -1.10346 -0.02000 3.12499 -1.10800 3.09109 0.99782 1.06121 -1.02289 -3.11617 3.11547 1.03137 -1.06190 -1.00542 -3.09907 1.09882 3.10653 1.01288 -1.07241 1.05227 -1.04138 -3.12667 0.00165 -3.13918 3.13992 -0.00090 3.13910 -0.00274 0.00067 -3.14117 0.00124 -3.14029 -3.14111 0.00054 3.14157 -0.00006 0.00022 -3.14140 -3.14144 0.00009 0.00013 -3.14152 3.14123 -0.00033 -0.00034 3.14128 -1.03279 1.03255 3.14146 2.10878 -2.10907 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000018 0.001262 0.000274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.647422e-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 R24 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 13 13 13 8 11 12 5 6 7 14 8 9 15 16 17 18 19 20 11 12 21 11 12 13 22 23 24 1.8204 1.8171 1.8303 1.5313 1.5518 1.5522 1.1044 1.4174 1.4167 1.1058 1.1053 1.1045 1.1045 1.1053 1.1059 1.4145 1.4028 1.0934 1.4208 1.4167 1.5126 1.1048 1.1047 1.0998 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 5 6 6 7 4 4 8 4 4 4 15 15 16 4 4 4 18 18 19 1 1 5 5 5 12 11 11 12 2 2 8 3 3 9 10 10 10 22 22 23 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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0.0|-DE/DX = 0.0|-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 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 4 4 9 9 4 4 8 8 1 1 5 5 5 5 21 21 12 12 13 13 11 11 13 13 11 11 11 12 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 11 1 11 12 21 12 21 2 10 2 10 3 10 3 10 2 8 2 8 3 9 3 9 22 23 24 22 23 -118.99 61.1893 116.5822 -63.2385 -1.1453 179.034 -63.4863 177.1024 57.1672 60.8006 -58.6107 -178.5458 178.4988 59.0875 -60.8476 -57.5957 -177.5524 62.9684 178.001 58.0443 -61.4349 60.3028 -59.6539 -179.1331 0.0979 -179.8726 179.9229 -0.0475 179.8724 -0.154 0.0394 -179.9869 0.0771 -179.9455 -179.9523 0.0252 179.9906 -0.0083 0.0169 -179.9819 -180.0151 0.007 -0.0063 -179.9842 179.9858 -0.0154 -0.0233 179.9756 -59.1961 59.1318 179.9693 120.8135 -120.8586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.4659999999999 AuxInfo=1/0/N:6,7,13,9,4,10,5,12,11,8,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3/rA:24ClClClCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;;s2s8s10;s3s9s10;s10;s4;s6;s6;s6;s7;s7;s7;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.185996 0.000000 6.252333 5.426290 0.000000 3.035727 5.256843 5.156492 0.000000 2.701101 4.023786 3.991290 1.495498 0.000000 4.096365 6.227288 5.500335 1.538912 2.520696 0.000000 4.096128 6.227414 5.501271 1.538856 2.520673 2.520900 0.000000 1.736224 2.729846 4.516721 2.529020 1.395128 3.597714 3.597617 0.000000 4.003802 4.527124 2.687541 2.477573 1.394841 3.064447 3.064526 2.416277 0.000000 4.025298 2.705722 2.729966 4.284756 2.789868 5.060305 5.060349 2.416083 2.416295 0.000000 2.732831 1.737248 4.020094 3.802173 2.416115 4.750738 4.750562 1.394844 2.790007 1.394929 0.000000 4.525854 4.007327 1.727265 3.768240 2.415972 4.360789 4.361078 2.789860 1.395030 1.394962 2.416064 0.000000 5.241744 3.006879 3.044652 5.783738 4.289033 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H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22403 0.97468 1.00915 1.09105 0.91784 1.79929 1.78720 1.80219 0.22715 0.22809 0.22744 0.88476 0.73111 0.91540 0.83759 0.61347 0.95328 0.74382 1.22403 0.97466 1.00936 1.09231 0.91679 1.79698 1.78945 1.80207 0.22726 0.22784 0.22751 0.85609 0.76050 0.91328 0.79557 0.65205 0.95427 0.74381 1.22404 0.97454 1.00934 1.08901 0.92190 1.80053 1.78615 1.80225 0.22703 0.22814 0.22747 0.90033 0.71817 0.91587 0.87411 0.59435 0.95716 1.17423 0.81407 0.72183 0.58698 0.85566 0.93863 0.86319 0.06799 0.19414 0.03683 1.17433 0.81385 0.75719 0.32688 0.92814 0.91107 0.77908 -0.17756 -0.56249 0.19262 1.17424 0.81430 0.72766 0.68407 0.91698 0.91355 0.88590 0.21254 0.20852 0.16018 1.17424 0.81430 0.72766 0.68403 0.91691 0.91362 0.88593 0.21232 0.20860 0.16015 1.17430 0.81379 0.73270 0.74013 0.91500 0.83116 0.86888 0.16037 0.03593 0.26122 1.17429 0.81393 0.74898 0.51420 0.91577 0.94515 0.78865 0.12602 0.18470 0.22466 1.17430 0.81389 0.75358 0.31079 0.92201 0.89859 0.79752 -0.08819 -0.47837 0.18102 1.17430 0.81380 0.73518 0.69250 0.89577 0.85027 0.86766 0.06032 -0.01924 0.25472 1.17432 0.81379 0.73748 0.73425 0.93834 0.82187 0.85018 0.19821 -0.04758 0.26502 1.17412 0.81429 0.72143 0.71245 0.86314 0.96095 0.93681 0.12805 0.25910 0.23832 0.51917 0.24188 0.51627 0.26893 0.51471 0.26428 0.51434 0.25397 0.51435 0.25385 0.51468 0.26438 0.51629 0.26883 0.51561 0.21461 0.50966 0.24390 0.50929 0.23671 0.51154 0.24001 -0.9454 -1.0237 0.0110 1.3935 -90.0587 -103.3863 -99.0323 1.0324 -0.0458 0.0166 7.4337 -5.8939 -1.5399 1.0324 -0.0458 0.0166 -39.4984 -38.6596 0.5545 -21.3657 -12.3327 -0.4391 -12.1792 -9.2522 -0.4039 0.0757 -2454.3439 -2003.0236 -280.6700 14.6279 -2.3047 38.6706 0.3964 2.1102 -0.2087 -762.5966 -476.6127 -390.7439 0.2790 -1.6728 9.3345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.4659999999999 AuxInfo=1/0/N:6,7,13,9,4,10,5,12,11,8,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3/rA:24ClClClCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;;s2s8s10;s3s9s10;s10;s4;s6;s6;s6;s7;s7;s7;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.201567 0.000000 6.430357 5.589124 0.000000 3.186998 5.399688 5.292708 0.000000 2.808252 4.134308 4.106199 1.531350 0.000000 4.264769 6.369154 5.593425 1.551826 2.544097 0.000000 4.229887 6.343004 5.611979 1.552218 2.541286 2.561949 0.000000 1.820446 2.803176 4.609953 2.601079 1.417441 3.664673 3.644624 0.000000 4.105706 4.606500 2.762318 2.546487 1.416735 3.110174 3.124444 2.414205 0.000000 4.142928 2.776594 2.817139 4.445019 2.914444 5.197120 5.191080 2.487323 2.482671 0.000000 2.795569 1.817105 4.102430 3.894866 2.466921 4.831001 4.813585 1.414495 2.789406 1.420751 0.000000 4.601120 4.068507 1.830343 3.846951 2.454972 4.417314 4.424626 2.781131 1.402832 1.416658 2.391446 0.000000 5.341001 3.064392 3.185655 5.957565 4.426849 6.663480 6.656933 3.871251 3.883191 1.512555 2.557433 2.584340 0.000000 2.549572 5.292046 6.195714 1.104374 2.146021 2.160193 2.160534 2.661680 3.436687 4.923234 4.072169 4.600302 6.408590 0.000000 5.082091 6.787420 5.002432 2.211608 2.845033 1.105837 2.837530 4.138703 2.874985 5.172027 5.109550 4.150981 6.574240 3.096060 0.000000 4.857154 7.283356 6.613971 2.191800 3.499857 1.105323 2.796409 4.561869 4.138501 6.263300 5.817753 5.483340 7.743583 2.488451 1.785113 0.000000 4.103381 6.080744 5.767566 2.207584 2.790887 1.104538 3.529427 3.609828 3.413557 5.124705 4.684565 4.525878 6.523528 2.518935 1.787856 1.790216 0.000000 4.039201 6.036586 5.807052 2.207692 2.790271 3.529083 1.104547 3.577366 3.442650 5.120620 4.657990 4.545618 6.518854 2.515442 3.860382 3.805448 4.385588 0.000000 4.832344 7.264339 6.626087 2.192718 3.498410 2.792685 1.105323 4.548700 4.147065 6.258650 5.805591 5.487632 7.738286 2.493215 3.163897 2.571402 3.805572 1.790265 0.000000 5.046559 6.753295 5.016368 2.211020 2.836209 2.841562 1.105895 4.113140 2.883740 5.156576 5.083863 4.150570 6.557802 3.095819 2.669897 3.177505 3.861030 1.787707 1.785962 0.000000 4.980935 5.699653 2.847246 2.734333 2.174342 2.952818 2.985073 3.412539 1.093438 3.457965 3.882554 2.161299 4.745316 3.793017 2.372047 3.877312 3.466448 3.520647 3.897346 2.408510 0.000000 5.500057 2.950774 3.938689 6.430652 4.922286 7.327379 6.999964 4.213803 4.520368 2.165999 2.870110 3.308343 1.104766 6.792923 7.311184 8.371868 7.258309 6.688851 8.086735 6.959074 5.413186 0.000000 5.500000 2.949781 3.939478 6.431048 4.921897 7.014639 7.321445 4.213433 4.520396 2.166034 2.869746 3.308622 1.104740 6.788305 6.989571 8.098716 6.702468 7.248429 8.367783 7.300777 5.413246 1.774260 0.000000 6.258383 4.161876 2.598329 6.437820 4.940521 7.023325 7.023915 4.653031 4.101067 2.166271 3.467037 2.700047 1.099752 7.032096 6.761952 8.113474 6.942133 6.950864 8.113149 6.753225 4.768670 1.791047 1.791025 0.000000 0.5435052 0.4810113 0.2709266 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 30193 LenC2= 5673 LenP2D= 18074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.32D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 168 168 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1766.72215871746 -1766.76110091274 -0.038942195279 -1766.99431114890 -0.233210236159 -1766.97868620530 0.015624943596 -1767.03458720211 -0.055900996809 -1767.03937796818 -0.004790766064 -1767.03951484942 -0.000136881240 -1767.03953231280 -0.000017463385 -1767.03953525836 -0.000002945560 -1767.03964450700 -0.000109248636 -1767.03964477384 -0.000000266845 -1767.03964467168 0.000000102162 -1767.03964481376 -0.000000142082 -1767.03964481876 -0.000000004995 -1767.03964481899 -0.000000000233 -1767.03964481901 -0.000000000022 -1767.03964481903 -0.000000000021 -1767.03964482 17 1.762082995598e+03 -6.393566451502e+03 1.756576866139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.71953610e-01 -4.02751544e-01 4.34661855e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.011584748 0.036975927 -0.000001559 0.018595256 0.029081350 0.000326574 0.016636513 -0.039400613 0.000289335 -0.024833591 -0.004154397 0.000027949 -0.012547495 -0.003535511 -0.000031093 0.001736844 -0.000743862 0.004277583 0.001658096 -0.000724262 -0.004279276 0.006601336 -0.015444371 0.000113641 0.004190339 -0.008411331 0.000198759 0.028747708 -0.011878044 -0.002301803 -0.013395714 -0.014560139 0.000016830 -0.026404599 0.026104613 -0.000153523 0.010068325 0.004248752 -0.004178982 0.004879825 0.009217350 0.000000146 0.001876111 -0.006897678 0.000261470 -0.006176263 0.000806447 -0.000721229 0.001995849 0.002011200 0.005646597 0.002010509 0.002036628 -0.005666537 -0.006116894 0.000795626 0.000726354 0.001879921 -0.006936316 -0.000263053 -0.003648377 -0.002452455 -0.000014812 0.002666333 0.007905116 -0.000024980 0.005401738 0.003939407 0.004231714 -0.004237023 -0.007983437 0.001519896 0.039400613 0.011319384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1767.05688501834 -1767.05697335945 -0.000088341113 -1767.05697254332 0.000000816132 -1767.05706330592 -0.000090762595 -1767.05706345151 -0.000000145592 -1767.05706318858 0.000000262929 -1767.05706361145 -0.000000422868 -1767.05706361352 -0.000000002075 -1767.05706361364 -0.000000000113 -1767.05706361367 -0.000000000039 -1767.05706361365 0.000000000020 -1767.05706361 11 1.761112441085e+03 -6.342734636289e+03 1.731752911824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.02698 -0.01842 0.00077 -0.14570 0.03197 0.05846 0.02879 -0.00181 -0.03266 -0.02690 0.01009 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22400 0.97496 1.00948 1.09237 0.92314 1.79982 1.78514 1.80238 0.22738 0.22868 0.22768 0.88801 0.69921 0.91490 0.87176 0.62852 0.96822 0.74384 1.22400 0.97489 1.00973 1.09315 0.92224 1.79660 1.78850 1.80221 0.22758 0.22828 0.22777 0.84766 0.74359 0.91190 0.81493 0.67573 0.96981 0.74383 1.22401 0.97480 1.00985 1.08853 0.93208 1.80033 1.78470 1.80245 0.22742 0.22879 0.22780 0.89310 0.69263 0.91434 0.90449 0.62916 0.97707 1.17431 0.81409 0.72181 0.60603 0.83183 0.93366 0.85882 0.06819 0.19279 0.03420 1.17441 0.81389 0.75681 0.37729 0.91737 0.89302 0.76671 -0.16611 -0.49673 0.20076 1.17427 0.81433 0.72635 0.69457 0.91343 0.90627 0.88056 0.21283 0.20252 0.16258 1.17427 0.81433 0.72643 0.69401 0.91349 0.90864 0.87780 0.21234 0.20734 0.15806 1.17443 0.81382 0.73122 0.77872 0.89776 0.79267 0.85680 0.11946 0.02356 0.26073 1.17432 0.81396 0.74950 0.52686 0.90823 0.93963 0.78609 0.10125 0.17950 0.23064 1.17438 0.81392 0.75517 0.35647 0.91826 0.87941 0.78624 -0.09355 -0.38097 0.19146 1.17444 0.81382 0.73556 0.72456 0.87579 0.81462 0.85502 0.01078 -0.01159 0.25633 1.17448 0.81381 0.73772 0.76241 0.92265 0.77208 0.84084 0.12886 -0.04072 0.26291 1.17417 0.81431 0.72234 0.71764 0.84655 0.95908 0.93470 0.12387 0.25798 0.22807 0.51377 0.25065 0.51176 0.27617 0.51038 0.26976 0.51034 0.25756 0.51037 0.25744 0.51041 0.26990 0.51163 0.27536 0.51134 0.22241 0.50501 0.24305 0.50501 0.24303 0.50753 0.24917 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl C C C C C C C C C C H H H H H H H H H H H -0.009500 -0.002415 -0.055382 -0.235729 0.762576 -0.687730 -0.686722 -0.449190 -0.409994 0.599216 -0.249326 -0.375036 -0.778720 0.235573 0.212071 0.219862 0.232099 0.232187 0.219687 0.213015 0.266255 0.251943 0.251957 0.243302 0.00000 -4.75032446e-01 -4.32872959e-01 -1.85101907e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2074 -1.1003 -0.0047 1.6335 -89.1836 -105.4111 -99.5076 1.8429 -0.0208 -0.0314 8.8505 -7.3770 -1.4735 1.8429 -0.0208 -0.0314 -42.3837 -38.6774 -0.5923 -25.0613 -12.9046 -0.1763 -14.7155 -9.6793 -0.3067 -0.0222 -2531.2894 -2129.1868 -285.2766 20.0264 0.5105 38.3168 -2.1770 0.7379 -2.6279 -803.5226 -492.9572 -413.4007 -0.7620 0.3969 9.5524 0 -1767.0570636 8.235E-9 3.851E-5 6.5801231,-5.4846059,-1.0955172,1.3701423,-0.0154886,-0.0233456 C01 [X(C10H11Cl3)] -0.4750324 -0.432873 -0.001851 @ -0.000020106 0.000026700 -0.000005094 0.000054323 0.000068867 -0.000009900 -0.000035190 0.000091740 0.000000020 -0.000006124 -0.000000879 -0.000007132 -0.000006111 0.000059954 0.000010624 0.000008250 0.000011967 -0.000009663 0.000008561 0.000011573 0.000011552 0.000050145 -0.000058093 -0.000000295 0.000031010 -0.000006474 0.000004230 0.000035773 0.000138332 0.000006952 -0.000093618 -0.000145363 0.000017976 -0.000010677 -0.000151720 -0.000010626 -0.000014200 -0.000026371 -0.000012896 0.000003179 -0.000004829 -0.000000538 -0.000007839 0.000011357 0.000002549 0.000006142 0.000002862 0.000004369 -0.000004280 0.000001411 -0.000006407 -0.000004781 0.000000955 0.000007206 0.000005886 0.000003277 -0.000003651 -0.000005287 0.000008619 -0.000001385 0.000000722 0.000001812 -0.000004221 -0.000002665 -0.000025550 0.000006629 -0.000001757 -0.000020227 0.000001910 0.000008645 0.000000081 -0.000002211 226.4659999999999 AuxInfo=1/0/N:6,7,13,9,4,10,5,12,11,8,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3/rA:24ClClClCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;;s2s8s10;s3s9s10;s10;s4;s6;s6;s6;s7;s7;s7;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000092399 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11Cl3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.4659999999999 0 1 AuxInfo=1/0/N:6,7,13,9,4,10,5,12,11,8,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3/rA:24ClClClCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;;s2s8s10;s3s9s10;s10;s4;s6;s6;s6;s7;s7;s7;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4778.inp" -scrdir="/scratch/" chk=000092399-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000046 0.093677 0.033088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.145018e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.8122218593 176 392 176 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.4659999999999 AuxInfo=1/0/N:6,7,13,9,4,10,5,12,11,8,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3/rA:24ClClClCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;;s2s8s10;s3s9s10;s10;s4;s6;s6;s6;s7;s7;s7;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.201567 0.000000 6.430357 5.589124 0.000000 3.186998 5.399688 5.292707 0.000000 2.808253 4.134308 4.106198 1.531349 0.000000 4.264769 6.369154 5.593425 1.551826 2.544097 0.000000 4.229886 6.343004 5.611979 1.552217 2.541285 2.561950 0.000000 1.820446 2.803176 4.609952 2.601078 1.417442 3.664674 3.644624 0.000000 4.105707 4.606500 2.762318 2.546487 1.416735 3.110174 3.124444 2.414205 0.000000 4.142928 2.776594 2.817138 4.445019 2.914444 5.197120 5.191080 2.487324 2.482672 0.000000 2.795569 1.817105 4.102430 3.894866 2.466921 4.831001 4.813585 1.414495 2.789406 1.420751 0.000000 4.601120 4.068506 1.830343 3.846950 2.454972 4.417314 4.424626 2.781131 1.402832 1.416658 2.391446 0.000000 5.341001 3.064392 3.185655 5.957564 4.426849 6.663480 6.656933 3.871251 3.883191 1.512554 2.557433 2.584340 0.000000 2.549573 5.292047 6.195715 1.104375 2.146021 2.160194 2.160534 2.661681 3.436687 4.923235 4.072170 4.600302 6.408590 0.000000 5.082091 6.787420 5.002433 2.211607 2.845032 1.105836 2.837530 4.138703 2.874985 5.172028 5.109550 4.150981 6.574240 3.096060 0.000000 4.857154 7.283356 6.613971 2.191800 3.499857 1.105324 2.796409 4.561869 4.138501 6.263300 5.817753 5.483340 7.743583 2.488450 1.785113 0.000000 4.103381 6.080744 5.767565 2.207584 2.790887 1.104538 3.529427 3.609828 3.413557 5.124705 4.684564 4.525877 6.523527 2.518936 1.787855 1.790217 0.000000 4.039201 6.036586 5.807052 2.207691 2.790271 3.529083 1.104547 3.577366 3.442649 5.120621 4.657991 4.545618 6.518854 2.515441 3.860381 3.805448 4.385587 0.000000 4.832344 7.264338 6.626086 2.192717 3.498409 2.792685 1.105322 4.548699 4.147064 6.258650 5.805591 5.487631 7.738286 2.493214 3.163896 2.571401 3.805572 1.790264 0.000000 5.046559 6.753295 5.016368 2.211019 2.836209 2.841562 1.105895 4.113140 2.883740 5.156576 5.083863 4.150569 6.557802 3.095818 2.669897 3.177505 3.861029 1.787707 1.785961 0.000000 4.980936 5.699653 2.847245 2.734333 2.174342 2.952819 2.985073 3.412539 1.093438 3.457965 3.882555 2.161299 4.745316 3.793018 2.372048 3.877313 3.466449 3.520647 3.897346 2.408510 0.000000 5.500058 2.950774 3.938689 6.430652 4.922287 7.327379 6.999964 4.213804 4.520368 2.165999 2.870111 3.308343 1.104766 6.792923 7.311184 8.371869 7.258309 6.688852 8.086735 6.959074 5.413186 0.000000 5.500000 2.949781 3.939477 6.431048 4.921897 7.014639 7.321444 4.213433 4.520396 2.166033 2.869746 3.308621 1.104740 6.788305 6.989571 8.098715 6.702467 7.248429 8.367782 7.300777 5.413245 1.774260 0.000000 6.258383 4.161876 2.598328 6.437820 4.940521 7.023324 7.023914 4.653031 4.101066 2.166271 3.467037 2.700047 1.099752 7.032096 6.761952 8.113474 6.942132 6.950864 8.113148 6.753225 4.768669 1.791047 1.791025 0.000000 C10H11Cl3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.4659999999999 AuxInfo=1/0/N:6,7,13,9,4,10,5,12,11,8,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3/rA:24ClClClCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;;s2s8s10;s3s9s10;s10;s4;s6;s6;s6;s7;s7;s7;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5435052 0.4810113 0.2709266 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= 6328 NPrTT= 30193 LenC2= 5673 LenP2D= 18074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.32D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 168 168 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1766.77641322827 -1766.80158268804 -0.025169459775 -1767.00752648029 -0.205943792247 -1766.98741288519 0.020113595097 -1767.05047556178 -0.063062676587 -1767.05668993089 -0.006214369104 -1767.05692156791 -0.000231637021 -1767.05693756856 -0.000016000656 -1767.05694014433 -0.000002575772 -1767.05709134840 -0.000151204065 -1767.05709143182 -0.000000083422 -1767.05709125083 0.000000180995 -1767.05709165569 -0.000000404860 -1767.05709166235 -0.000000006659 -1767.05709166291 -0.000000000561 -1767.05709166289 0.000000000012 -1767.05709166291 -0.000000000014 -1767.05709166 17 1.761112558791e+03 -6.342734916782e+03 1.731753044469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093493. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.35D-15 1.33D-09 XBig12= 3.02D+02 9.35D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.35D-15 1.33D-09 XBig12= 6.63D+01 1.63D+00. 72 vectors produced by pass 2 Test12= 9.35D-15 1.33D-09 XBig12= 5.65D-01 1.03D-01. 72 vectors produced by pass 3 Test12= 9.35D-15 1.33D-09 XBig12= 5.90D-04 2.63D-03. 51 vectors produced by pass 4 Test12= 9.35D-15 1.33D-09 XBig12= 1.31D-07 4.06D-05. 9 vectors produced by pass 5 Test12= 9.35D-15 1.33D-09 XBig12= 1.05D-11 3.32D-07. 2 vectors produced by pass 6 Test12= 9.35D-15 1.33D-09 XBig12= 1.68D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 350 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.294 2.301 165.531 -0.062 0.023 75.996 287.205 16.313 323.807 -0.272 -0.114 112.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1057.800S 2017-06-20T01:36:29.000+02:00 -100.71725 -100.71650 -100.71410 -9.98728 -9.98508 -9.98183 -9.95338 -9.94492 -9.93145 -9.92339 -9.90509 -9.89473 -9.89466 -9.19624 -9.19547 -9.19312 -7.02225 -7.02144 -7.01885 -7.00837 -7.00751 -7.00750 -7.00689 -7.00515 -7.00483 -0.84785 -0.80729 -0.79034 -0.76217 -0.73601 -0.70340 -0.66710 -0.63820 -0.62488 -0.57325 -0.55075 -0.51803 -0.47501 -0.45703 -0.41836 -0.40671 -0.40343 -0.39987 -0.39648 -0.37932 -0.36905 -0.35888 -0.35401 -0.34633 -0.34085 -0.32872 -0.31624 -0.31224 -0.30366 -0.29970 -0.28746 -0.27905 -0.27519 -0.26417 -0.23199 -0.22396 -0.06442 -0.05819 -0.05756 -0.02510 0.01377 0.06661 0.07900 0.10403 0.10482 0.11281 0.11905 0.13907 0.14143 0.15316 0.15821 0.17303 0.17354 0.17778 0.17834 0.18505 0.20224 0.20858 0.22511 0.23156 0.23874 0.24429 0.26749 0.26798 0.27185 0.28577 0.30403 0.32435 0.32903 0.33763 0.34854 0.35298 0.36062 0.36127 0.37389 0.39392 0.39697 0.41324 0.41487 0.41629 0.44001 0.44611 0.47206 0.48264 0.49546 0.50933 0.54391 0.55110 0.56113 0.57697 0.61653 0.63410 0.65280 0.67338 0.67850 0.69368 0.69833 0.72316 0.73332 0.76139 0.80156 0.81384 0.85240 0.88949 0.91903 0.93531 0.93891 0.94277 0.96930 1.01325 1.03806 1.05763 1.06847 1.08788 1.10468 1.10601 1.11962 1.12560 1.14880 1.17648 1.20745 1.22091 1.26306 1.29241 1.32940 1.41721 5.85423 5.86594 5.87091 5.88711 5.88912 5.90494 5.91350 5.92078 5.98085 8.76326 8.85298 8.93214 22.26772 22.52382 22.54065 22.58077 22.61276 22.61959 22.66488 22.66759 22.68673 22.78842 217.66077 217.76118 217.84928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl C C C C C C C C C C H H H H H H H H H H H -0.009500 -0.002316 -0.055314 -0.235511 0.762707 -0.687854 -0.686836 -0.449086 -0.410008 0.599192 -0.249518 -0.375136 -0.778709 0.235514 0.212087 0.219878 0.232109 0.232193 0.219699 0.213033 0.266200 0.251938 0.251952 0.243286 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl C C C C C C C C C C -0.009500 -0.002316 -0.055314 0.000004 0.762707 -0.023780 -0.021911 -0.449086 -0.143808 0.599192 -0.249518 -0.375136 -0.031534 0.00000 3.82580848e-01 -5.16081324e-01 1.11170256e-03 1.70294264e+02 2.30149019e+00 1.65530790e+02 -6.23022496e-02 2.29072270e-02 7.59961977e+01 -17.5902 0.0005 0.0016 0.0020 2.9871 7.5536 12.7946 62.7772 85.4998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.0083 62.7623 85.4836 101.3163 109.3181 148.4907 202.4561 212.8255 217.2980 238.2827 248.1759 271.1945 284.6961 299.2573 315.8873 373.3658 402.0453 411.4877 478.9146 542.2910 551.0685 589.7266 632.8203 732.1839 740.7966 758.1697 868.4501 886.7147 923.7757 928.1950 957.5769 1012.4206 1042.9114 1063.0561 1080.7427 1115.7629 1160.7257 1219.1578 1245.3660 1304.3275 1316.8490 1353.2313 1363.6612 1380.7137 1399.9733 1403.1945 1436.3132 1462.8762 1467.0345 1468.4229 1468.7807 1480.7425 1488.0604 1537.8297 1593.9768 2977.3499 2979.3795 2996.6334 3032.1819 3070.3613 3073.5626 3080.4569 3082.3440 3086.3027 3124.1379 3165.7931 2.7696 7.9098 1.3789 2.8593 3.0549 4.1119 10.2842 17.5678 1.0939 3.5471 1.1580 2.9617 5.1963 3.7314 12.3291 8.7281 4.9006 2.8586 4.3288 5.2621 5.8203 3.6223 5.6734 4.1498 4.3210 8.4107 3.7158 1.5018 1.1908 3.3230 1.4216 1.5227 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