Gaussian 09 GINC-KIMIK2023 CBGUSER 000092408 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 443.75179999999983 0 1 AuxInfo=1/0/N:20,18,21,19,17,11,16,14,15,13,12,10,8,7,6,5,3,4,2,1,9/E:(8,9)(10,11)(17,18)(19,20)/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:23ClClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s11;s11;s7s18;s17;s8s19s20;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27003.inp" -scrdir="/scratch/" chk=000092408.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 000092408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 8 9 9 10 10 11 11 12 13 14 15 17 18 18 19 20 20 12 13 14 15 16 17 19 21 10 11 12 13 17 18 15 14 16 16 20 19 22 21 21 23 1.7376 1.7373 1.742 1.7422 1.743 1.7252 1.7288 1.7288 1.3837 1.3632 1.3862 1.3862 1.3949 1.3949 1.3948 1.3949 1.3949 1.3949 1.3949 1.3949 1.0851 1.3947 1.3948 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 9 9 12 9 9 17 1 1 10 2 2 10 3 3 13 4 4 12 5 5 14 6 6 11 11 11 19 7 7 18 17 17 21 8 8 19 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 18 18 18 19 19 19 20 20 20 21 21 21 11 12 13 13 17 18 18 10 15 15 10 14 14 13 16 16 12 16 16 14 15 15 11 20 20 19 22 22 18 21 21 21 23 23 19 20 20 117.6214 119.3842 119.37 121.2457 121.2447 118.7674 119.9879 119.0759 121.5442 119.3799 119.0741 121.5473 119.3787 119.6766 120.3244 119.999 119.6746 120.3255 119.9999 119.9906 120.0125 119.9969 120.9368 119.0574 120.0057 120.003 123.6874 116.3096 117.8085 122.1858 120.0058 119.9979 119.8871 120.115 122.1708 117.8294 119.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 9 9 13 13 9 9 12 12 9 9 18 18 9 9 17 17 1 1 10 10 2 2 10 10 3 3 13 13 4 4 12 12 6 6 11 11 11 11 22 22 7 7 18 18 17 17 23 23 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 12 13 17 18 1 15 1 15 2 14 2 14 6 20 6 20 19 22 19 22 4 16 4 16 3 16 3 16 5 15 5 15 5 14 5 14 21 23 21 23 7 21 7 21 8 20 8 20 8 19 8 19 89.9945 -89.9027 -179.9995 0.0175 0.1262 -179.9059 -179.9785 -0.0107 -0.131 179.9019 179.9737 0.0067 0.0375 -179.9877 -179.9797 -0.0049 179.9835 -0.0226 0.0003 179.9942 -0.0144 179.9806 -179.9815 0.0135 0.0338 -179.9717 -180.0 -0.0055 0.0143 -179.997 -179.9801 0.0085 -0.0289 179.9825 179.9761 -0.0125 179.9848 -0.0208 0.0095 -179.996 179.9921 -0.0003 -0.0022 -179.9946 0.0206 -179.9872 -179.9873 0.0049 179.983 -0.0095 -0.0115 179.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 61864 LenC2= 10087 LenP2D= 29453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.60D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01907 0.02150 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02178 0.02180 0.02184 0.02192 0.02218 0.02251 0.02585 0.15549 0.15894 0.17059 0.23818 0.24112 0.24465 0.24828 0.24995 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25124 0.25191 0.26211 0.28569 0.31203 0.31265 0.31591 0.31734 0.32208 0.32628 0.32913 0.35034 0.35631 0.42460 0.42725 0.42916 0.43242 0.45398 0.46436 0.46478 0.46483 0.46781 0.47146 0.47788 0.48397 0.50733 0.56452 RFO step: Lambda=-1.18346135D-07. 1 2 0.00032236 0.00000010 0.00000018 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.39053 3.39054 3.39172 3.39178 3.39209 3.40872 3.41308 3.41226 2.65029 2.66862 2.67354 2.67355 2.67288 2.66378 2.67004 2.67002 2.67715 2.67712 2.65497 2.66219 2.06613 2.66474 2.66662 2.06520 2.09128 2.09237 2.09271 2.09215 2.03841 2.15231 2.09246 2.06781 2.11738 2.09798 2.06786 2.11750 2.09781 2.09369 2.09871 2.09079 2.09378 2.09878 2.09063 2.09303 2.09315 2.09701 2.09620 2.08755 2.09943 2.08920 2.10595 2.08803 2.06339 2.11825 2.10155 2.09205 2.09601 2.09512 2.12216 2.06934 2.09169 1.63095 -1.62783 -3.14156 -0.00023 -0.11303 3.02298 -3.13748 -0.00147 0.11304 -3.02334 3.13747 0.00108 -0.00026 3.14113 3.14158 -0.00021 -3.14104 0.00076 0.00029 -3.14109 -0.00315 3.13671 -3.13900 0.00087 0.00391 -3.13632 3.14015 -0.00009 -0.00057 -3.14075 3.13966 -0.00052 -0.00019 3.13999 -3.14005 0.00013 3.14131 -0.00022 -0.00009 3.14157 -3.14147 -0.00006 -0.00008 3.14132 -0.00033 3.14116 3.14145 -0.00024 -3.14137 0.00031 0.00015 -3.14135 0.00000 0.00001 -0.00005 -0.00005 -0.00005 -0.00001 -0.00004 -0.00004 -0.00002 0.00012 0.00004 0.00003 0.00001 -0.00003 0.00006 0.00006 0.00006 0.00007 0.00003 0.00007 0.00001 0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 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 -0.00001 -0.00004 -0.00004 -0.00006 -0.00003 -0.00005 -0.00005 -0.00008 -0.00008 0.00004 0.00004 0.00002 0.00002 0.00009 0.00009 0.00009 0.00009 0.00007 0.00008 0.00005 0.00009 0.00008 -0.00001 -0.00019 -0.00004 -0.00004 0.00007 0.00004 -0.00011 0.00007 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00006 0.00000 -0.00006 -0.00001 0.00005 -0.00004 -0.00002 0.00004 -0.00002 0.00004 -0.00004 0.00000 0.00004 -0.00002 -0.00002 0.00006 -0.00007 0.00000 0.00000 0.00021 -0.00022 0.00036 -0.00007 -0.00023 0.00022 -0.00037 0.00008 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00035 0.00040 0.00009 0.00005 0.00037 -0.00041 -0.00009 -0.00011 0.00043 -0.00043 0.00011 0.00012 -0.00042 0.00044 -0.00011 0.00001 0.00001 -0.00001 -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 -0.00001 0.00000 -0.00018 -0.00018 -0.00016 -0.00005 -0.00010 -0.00012 0.00004 0.00032 0.00002 0.00002 -0.00004 -0.00010 0.00002 0.00001 0.00004 0.00005 -0.00001 0.00007 -0.00002 -0.00002 -0.00003 0.00004 0.00008 0.00000 0.00003 -0.00006 -0.00010 0.00006 0.00005 0.00005 -0.00011 0.00006 0.00006 -0.00011 0.00006 0.00004 -0.00001 -0.00003 0.00005 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00007 -0.00003 -0.00004 -0.00003 0.00017 -0.00014 0.00007 -0.00009 0.00002 0.00005 -0.00003 -0.00002 -0.00001 0.00006 -0.00005 0.00018 -0.00008 0.00000 0.00000 0.00013 0.00003 0.00037 0.00027 -0.00014 -0.00003 -0.00039 -0.00028 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00028 0.00005 -0.00018 0.00007 0.00030 -0.00004 0.00019 0.00017 0.00014 -0.00006 -0.00009 -0.00018 -0.00014 0.00005 0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00022 -0.00023 -0.00022 -0.00008 -0.00016 -0.00017 -0.00005 0.00024 0.00006 0.00006 -0.00002 -0.00008 0.00011 0.00011 0.00013 0.00014 0.00006 0.00015 0.00003 0.00007 0.00006 0.00003 -0.00012 -0.00004 -0.00001 0.00001 -0.00006 -0.00005 0.00011 0.00005 -0.00007 0.00002 0.00005 -0.00008 0.00002 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 -0.00002 -0.00001 0.00002 0.00013 -0.00003 -0.00010 -0.00004 0.00022 -0.00018 0.00005 -0.00005 0.00000 0.00009 -0.00007 -0.00001 0.00003 0.00004 -0.00007 0.00024 -0.00015 0.00000 -0.00001 0.00034 -0.00019 0.00073 0.00020 -0.00037 0.00019 -0.00076 -0.00020 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00010 -0.00064 0.00045 -0.00009 0.00012 0.00067 -0.00045 0.00009 0.00006 0.00056 -0.00049 0.00002 -0.00005 -0.00056 0.00049 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 3.39051 3.39053 3.39150 3.39155 3.39188 3.40864 3.41292 3.41209 2.65024 2.66886 2.67360 2.67361 2.67287 2.66370 2.67015 2.67013 2.67728 2.67727 2.65503 2.66234 2.06616 2.66481 2.66667 2.06523 2.09117 2.09233 2.09270 2.09216 2.03835 2.15226 2.09257 2.06786 2.11731 2.09800 2.06792 2.11741 2.09784 2.09375 2.09868 2.09075 2.09384 2.09876 2.09059 2.09301 2.09314 2.09703 2.09633 2.08752 2.09933 2.08917 2.10617 2.08785 2.06344 2.11820 2.10154 2.09214 2.09594 2.09511 2.12219 2.06938 2.09162 1.63119 -1.62798 -3.14157 -0.00023 -0.11269 3.02278 -3.13675 -0.00127 0.11268 -3.02315 3.13671 0.00088 -0.00026 3.14114 3.14158 -0.00021 -3.14104 0.00075 0.00028 -3.14111 -0.00325 3.13608 -3.13855 0.00078 0.00403 -3.13566 3.13970 0.00001 -0.00051 -3.14019 3.13917 -0.00050 -0.00024 3.13943 -3.13956 0.00011 3.14131 -0.00022 -0.00009 3.14157 -3.14147 -0.00007 -0.00007 3.14133 -0.00033 3.14117 3.14146 -0.00023 -3.14138 0.00031 0.00015 -3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000024 0.001319 0.000322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.418414e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 8 9 9 10 10 11 11 12 13 14 15 17 18 18 19 20 20 12 13 14 15 16 17 19 21 10 11 12 13 17 18 15 14 16 16 20 19 22 21 21 23 1.7942 1.7942 1.7948 1.7949 1.795 1.8038 1.8061 1.8057 1.4025 1.4122 1.4148 1.4148 1.4144 1.4096 1.4129 1.4129 1.4167 1.4167 1.4049 1.4088 1.0933 1.4101 1.4111 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 9 9 12 9 9 17 1 1 10 2 2 10 3 3 13 4 4 12 5 5 14 6 6 11 11 11 19 7 7 18 17 17 21 8 8 19 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 18 18 18 19 19 19 20 20 20 21 21 21 11 12 13 13 17 18 18 10 15 15 10 14 14 13 16 16 12 16 16 14 15 15 11 20 20 19 22 22 18 21 21 21 23 23 19 20 20 119.8216 119.8837 119.9034 119.8716 116.7925 123.3185 119.889 118.4768 121.3172 120.2052 118.4798 121.3235 120.1959 119.9594 120.2471 119.7934 119.9648 120.2511 119.784 119.9216 119.9286 120.1498 120.1036 119.6081 120.2883 119.7024 120.6621 119.6355 118.2236 121.3667 120.4097 119.8658 120.0928 120.0414 121.5908 118.5644 119.8448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 9 9 13 13 9 9 12 12 9 9 18 18 9 9 17 17 1 1 10 10 2 2 10 10 3 3 13 13 4 4 12 12 6 6 11 11 11 11 22 22 7 7 18 18 17 17 23 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 12 13 17 18 1 15 1 15 2 14 2 14 6 20 6 20 19 22 19 22 4 16 4 16 3 16 3 16 5 15 5 15 5 14 5 14 21 23 21 23 7 21 7 21 8 20 8 20 8 19 8 93.4465 -93.2677 -179.9984 -0.0131 -6.4763 173.2037 -179.7642 -0.0842 6.477 -173.2248 179.7636 0.0618 -0.015 179.9736 179.9992 -0.0122 -179.9684 0.0437 0.0164 -179.9715 -0.1806 179.7204 -179.8513 0.0497 0.2241 -179.6981 179.9173 -0.005 -0.0328 -179.9517 179.8893 -0.0297 -0.0109 179.9081 -179.9115 0.0074 179.9836 -0.0125 -0.0051 179.9988 -179.9928 -0.0035 -0.0048 179.9845 -0.0192 179.9752 179.9919 -0.0137 -179.9875 0.018 0.0086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 443.75179999999983 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1.22399 0.97515 1.00865 1.09956 0.91467 1.79902 1.80107 1.78771 0.22705 0.22717 0.22801 0.88262 0.90529 0.73839 0.82602 0.89566 0.60602 0.74384 1.22399 0.97515 1.00865 1.09956 0.91465 1.79900 1.80168 1.78713 0.22706 0.22710 0.22807 0.88234 0.91322 0.73084 0.82550 0.90595 0.59591 0.74384 1.22400 0.97497 1.00921 1.09798 0.91447 1.79962 1.80120 1.78705 0.22708 0.22730 0.22812 0.88958 0.90542 0.72939 0.83679 0.90743 0.59969 0.74384 1.22400 0.97497 1.00921 1.09799 0.91446 1.79959 1.80177 1.78649 0.22709 0.22725 0.22817 0.88923 0.91287 0.72224 0.83640 0.91756 0.59011 0.74384 1.22400 0.97497 1.00925 1.09825 0.91225 1.78571 1.79754 1.80458 0.22841 0.22766 0.22646 0.71018 0.85822 0.95539 0.59124 0.84329 0.90389 0.74382 1.22403 0.97462 1.00948 1.09289 0.91995 1.80361 1.78244 1.80246 0.22663 0.22842 0.22744 0.94148 0.67137 0.91877 0.92461 0.51162 0.95258 0.74382 1.22403 0.97464 1.00947 1.09240 0.92028 1.80343 1.78273 1.80237 0.22672 0.22838 0.22745 0.93853 0.67508 0.91760 0.92037 0.51816 0.95322 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0.85362 -0.02550 -0.04865 0.24370 1.17433 0.81402 0.75208 0.49984 0.94636 0.90378 0.78790 0.12292 -0.03746 0.20658 1.17430 0.81394 0.74166 0.64702 0.84130 0.90773 0.86781 -0.09820 0.00896 0.24468 0.51173 0.19536 0.50873 0.20686 -0.8056 0.0188 -0.0016 0.8058 -171.9471 -178.8689 -173.5947 3.8446 -0.1094 0.1554 2.8565 -4.0654 1.2089 3.8446 -0.1094 0.1554 68.0996 47.7005 -1.6348 4.9024 37.9570 -1.1185 15.2244 18.4590 -0.3171 0.3026 -9311.2236 -2470.3325 -2447.9610 103.6063 -2.8682 -8.7551 -2.4566 -0.5396 0.7855 -2008.7671 -1996.4912 -837.6239 -0.0040 0.7621 7.1451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443.75179999999983 AuxInfo=1/0/N:20,18,21,19,17,11,16,14,15,13,12,10,8,7,6,5,3,4,2,1,9/E:(8,9)(10,11)(17,18)(19,20)/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:23ClClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s11;s11;s7s18;s17;s8s19s20;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.509864 0.000000 6.418586 3.242057 0.000000 3.242052 6.418822 5.569802 0.000000 5.578694 5.578660 3.216177 3.216477 0.000000 4.970680 4.972031 7.849218 7.848188 8.937115 0.000000 6.028254 6.021983 7.604443 7.611087 8.281863 6.422058 0.000000 7.277559 7.273981 9.777049 9.780882 10.808145 5.535969 3.296144 0.000000 2.994989 2.995523 5.217320 5.217093 6.020186 2.970892 5.247998 6.035967 0.000000 2.764292 2.764351 4.103835 4.103981 4.623428 4.362075 5.428121 6.898398 1.402472 0.000000 3.547436 3.545118 6.011927 6.013815 6.916050 2.795303 4.086366 4.626397 1.412173 2.435366 0.000000 1.794189 4.088067 4.624886 2.784089 4.101692 5.203736 5.847448 7.544987 2.438385 1.414774 3.328747 0.000000 4.088030 1.794199 2.783977 4.625115 4.101692 5.204275 5.844549 7.543420 2.438635 1.414784 3.327609 2.448883 0.000000 4.623866 2.802011 1.794823 4.110837 2.786760 6.569216 6.601572 8.690549 3.727789 2.451271 4.620671 2.830067 1.412913 0.000000 2.801927 4.624075 4.110769 1.794853 2.786846 6.568777 6.604563 8.692206 3.727691 2.451388 4.621667 1.412926 2.830266 2.455610 0.000000 4.114368 4.114506 2.791066 2.791139 1.795018 7.153736 6.950049 9.211103 4.225969 2.828412 5.146187 2.447835 2.447949 1.416684 1.416673 0.000000 4.439177 4.437840 7.234154 7.235334 8.277393 1.803816 4.618273 4.087700 2.407395 3.700564 1.414428 4.563320 4.562704 5.919856 5.920454 6.492404 0.000000 3.902462 3.897794 5.956380 5.960484 6.749653 4.107694 2.766458 4.122972 2.483566 2.884176 1.409612 3.571409 3.569107 4.646426 4.648507 5.100403 2.444323 0.000000 4.994428 4.989637 7.138306 7.142888 7.994825 4.616303 1.806122 2.813655 3.753877 4.291780 2.437123 4.911420 4.909221 5.955925 5.958072 6.415848 2.812491 1.408770 0.000000 5.424645 5.422405 8.233092 8.235194 9.318470 2.780615 4.119355 2.772800 3.706023 4.878302 2.445196 5.673383 5.672394 6.993642 6.994625 7.568120 1.404949 2.825471 2.441349 0.000000 5.662790 5.659237 8.192771 8.196233 9.195752 4.097351 2.811025 1.805690 4.231481 5.116933 2.821012 5.818860 5.817288 7.010723 7.012298 7.537082 2.437133 2.446255 1.410122 1.411114 0.000000 3.752244 3.746200 5.227726 5.233343 5.826256 4.975679 2.875911 4.982329 2.753330 2.582860 2.180449 3.095408 3.092121 3.919984 3.922968 4.274319 3.440162 1.093348 2.168714 3.918777 3.433086 0.000000 6.260965 6.259293 9.195596 9.197249 10.347915 2.911487 4.985575 2.893249 4.576252 5.836595 3.435774 6.632079 6.631341 7.984926 7.985689 8.581892 2.169776 3.918327 3.432301 1.092856 2.174776 5.011630 0.000000 0.2339894 0.0897126 0.0876745 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= 255 255 255 256 256 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 13203 NPrTT= 61864 LenC2= 9880 LenP2D= 28691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.10D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 250 252 253 253 253 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -4212.51670987639 -4212.55563573670 -0.038925860308 -4212.62849355677 -0.072857820069 -4212.54959397565 0.078899581125 -4212.71856945508 -0.168975479433 -4212.73061092102 -0.012041465936 -4212.73173187901 -0.001120957999 -4212.73182841591 -0.000096536891 -4212.73184891326 -0.000020497355 -4212.73256691429 -0.000718001029 -4212.73256757312 -0.000000658829 -4212.73256713253 0.000000440588 -4212.73256802755 -0.000000895023 -4212.73256806379 -0.000000036242 -4212.73256806477 -0.000000000977 -4212.73256806511 -0.000000000335 -4212.73256806526 -0.000000000153 -4212.73256806510 0.000000000156 -4212.73256807 18 4.201610061203e+03 -1.573764926462e+04 4.446732367257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114835. IVT= 253784 IEndB= 253784 NGot= 939524096 MDV= 187267942 LenX= 187267942 LenY= 187190217 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.16933585e-01 7.39737763e-03 -6.13801536e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 0.012481818 0.007198592 0.022774960 0.012554635 0.005838882 -0.023291735 -0.011754655 -0.006874686 -0.022555100 -0.011771604 -0.005484294 0.022849533 -0.022750935 -0.012080688 0.000382487 0.001959581 0.039084725 -0.001149193 -0.002847269 -0.037589770 0.001102594 0.031024303 -0.022921062 0.000675962 -0.011364569 0.037220842 -0.001027759 0.008964273 0.005413504 -0.000132404 0.003892190 -0.023130956 0.000639115 -0.007990303 -0.002111387 -0.001466793 -0.008102383 -0.002037060 0.001663901 0.002350681 0.002489102 0.000293888 0.002293540 0.002449468 -0.000393223 0.002884429 0.001203126 -0.000062919 0.002608902 -0.015945369 0.000496970 0.008044623 -0.012458100 0.000378543 -0.000666049 0.020305403 -0.000583755 0.000860047 0.003979109 -0.000137771 -0.009880052 0.011766767 -0.000351713 -0.005719612 0.002273456 -0.000062755 0.002928409 0.001410395 -0.000042832 0.039084725 0.012910041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -4212.75745033157 -4212.75746440019 -0.000014068621 -4212.75746432103 0.000000079161 -4212.75746454577 -0.000000224743 -4212.75746457396 -0.000000028189 -4212.75746457817 -0.000000004207 -4212.75746457844 -0.000000000267 -4212.75746457846 -0.000000000020 -4212.75746457844 0.000000000018 -4212.75746458 9 4.200000333211e+03 -1.556226298198e+04 4.360054662971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114835. IVT= 253784 IEndB= 253784 NGot= 939524096 MDV= 187267942 LenX= 187267942 LenY= 187190217 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.748692 -100.748648 -100.747704 -100.747599 -100.747595 -100.730039 -100.728184 -100.727704 -18.853600 -10.035946 -10.028125 -10.027135 -10.027077 -10.024786 -10.024764 -10.020839 -10.004575 -10.000767 -9.999477 -9.958270 -9.958085 -9.227358 -9.227315 -9.226491 -9.226380 -9.226355 -9.208918 -9.207053 -9.206476 -7.053993 -7.053951 -7.053146 -7.053033 -7.053030 -7.039223 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0.264974 0.279728 0.281613 0.301797 0.303650 0.307562 0.313115 0.316103 0.317700 0.321359 0.327068 0.334043 0.334634 0.348472 0.349110 0.355323 0.356901 0.365898 0.369756 0.374232 0.382949 0.389762 0.403909 0.418377 0.424472 0.444788 0.467455 0.469244 0.476401 0.482593 0.486908 0.489604 0.501196 0.506777 0.516253 0.542363 0.546841 0.571899 0.579545 0.601428 0.607480 0.617343 0.629919 0.636457 0.638266 0.643499 0.651160 0.652967 0.665784 0.671163 0.674410 0.680594 0.684874 0.696022 0.703892 0.709279 0.724478 0.729015 0.750747 0.764552 0.772107 0.775040 0.804020 0.844901 0.845501 0.861827 0.889094 0.898010 0.920916 0.921492 0.925542 0.939907 0.950947 0.972444 0.986695 0.991030 1.009456 1.052281 1.111896 1.117446 1.124019 1.161486 1.173857 1.204679 1.229582 1.267130 1.299297 1.387082 1.764416 5.796298 5.805953 5.826102 5.828173 5.832867 5.835223 5.836800 5.848607 5.853049 5.855802 5.859998 5.868779 5.870840 5.870854 5.875140 5.876795 5.885889 5.888252 5.888919 5.889795 5.899293 5.925585 5.938854 5.977732 8.602103 8.723390 8.783332 8.823885 8.878374 8.892171 8.903410 8.943916 22.169021 22.221036 22.463612 22.485881 22.486584 22.547776 22.592502 22.606379 22.612120 22.645830 22.735166 22.742571 41.529109 217.482356 217.616833 217.688642 217.730719 217.795621 217.809172 217.825200 217.859851 137.016812 137.016812 137.016823 137.016820 137.016822 137.016850 137.016866 137.016873 29.115053 15.955356 15.955627 15.954589 15.956151 15.954280 15.955424 15.956383 15.955890 15.955858 15.955144 15.953892 15.953682 21.398682 21.398681 21.398459 21.398479 21.398419 21.398314 21.398312 21.398472 20.478476 20.478476 20.478257 20.478278 20.478275 20.498272 20.498271 20.498157 20.499051 20.498176 20.498178 20.499051 20.498845 20.498897 20.498894 20.478637 20.478610 20.478678 20.497957 20.498276 20.498027 20.498076 20.498266 20.498565 2.530036 1.885279 1.878700 2.366987 2.462842 2.483301 2.888687 2.996361 2.762846 2.607437 2.535881 2.255646 2.231655 2.524347 2.420470 1.961842 2.094477 1.717965 2.050367 1.895690 1.386608 1.516151 2.048742 2.012913 2.305798 1.293219 2.193600 1.524591 1.995531 1.630430 2.166928 1.782108 2.030789 1.939781 1.586045 1.798646 1.704056 2.127662 1.830491 2.256529 2.241804 2.323937 2.374692 2.195819 2.462223 2.303056 2.554207 2.268998 2.439634 2.370903 2.540885 2.571776 2.055537 2.065353 1.804325 2.043115 2.796259 1.871369 1.827960 1.564633 1.883464 2.636985 2.777199 2.906507 2.878476 3.175766 2.957001 3.032251 2.159337 1.954022 2.895133 1.362108 1.588944 2.434899 1.174887 1.582563 1.377140 1.483873 1.770882 1.751534 1.768108 1.472324 1.495487 1.546924 1.681038 1.905160 1.957522 1.824082 2.064998 1.636923 1.959461 2.266367 2.079973 2.078717 1.818037 2.079770 1.512025 1.903288 1.979707 2.076864 1.643641 1.886303 2.251773 2.240621 1.623115 2.050790 2.228702 2.215798 2.248421 2.507404 2.281542 3.265637 2.469113 2.340186 2.979053 1.758816 2.580808 2.769128 2.613144 2.563327 2.845207 3.021022 3.100373 3.100232 3.159022 3.022680 3.167030 3.054769 3.126555 3.121422 2.925247 3.055789 3.099872 3.002618 3.045704 2.755322 3.157139 3.148132 3.098284 2.713856 2.878069 2.736390 2.696827 2.717863 2.944024 2.964813 2.947847 3.047252 2.945802 3.015442 2.968228 2.912675 3.012142 3.106008 3.309065 2.923670 3.032950 3.211305 2.990380 3.026199 3.118828 3.624928 3.908930 3.437453 3.830348 3.782507 4.154376 3.415834 3.731327 3.780433 3.495954 5.518302 16.521802 16.518924 16.515631 16.522923 16.535374 16.519227 16.561254 16.515672 16.546594 16.515693 16.520523 16.521191 16.545117 16.540494 16.558607 16.544417 16.575866 16.561105 16.585924 16.556810 16.570632 16.519074 16.510118 16.491473 34.777209 34.826861 34.868627 34.882230 34.921412 34.920443 34.941331 34.934869 57.405570 57.406207 57.406733 57.407444 57.407940 57.408075 57.394448 57.395884 57.394837 57.398195 57.385591 57.385458 105.840131 561.718841 561.849134 561.947214 561.976266 562.057109 562.060404 562.096328 562.132745 4.200000333211D+03 PT2004S 2017-06-20T01:07:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H 0.110085 0.110348 0.096870 0.096772 0.104886 0.043782 0.041313 0.040005 -0.239253 0.740376 0.570654 -0.381454 -0.381458 -0.115259 -0.115088 -0.163257 -0.412249 -0.226550 -0.178302 -0.170349 -0.149191 0.292912 0.284407 0.00000 -100.73004 -100.72818 -100.72770 -18.85360 -10.03595 -10.02813 -10.02714 -10.02708 -10.02479 -10.02476 -10.02084 -10.00457 -10.00077 -9.99948 -9.95827 -9.95808 -9.22736 -9.22732 -9.22649 -9.22638 -9.22636 -9.20892 -9.20705 -9.20648 -7.05399 -7.05395 -7.05315 -7.05303 -7.05303 -7.03922 -7.03918 -7.03834 -7.03824 -7.03822 -7.03822 -7.03820 -7.03734 -7.03724 -7.03723 -7.03518 -7.03334 -7.03282 -7.02080 -7.02019 -7.01888 -7.01836 -7.01835 -7.01767 -1.04267 -0.89719 -0.86283 -0.85717 -0.84216 -0.82340 -0.81612 -0.80411 -0.80094 -0.78503 -0.77401 -0.72764 -0.70703 -0.69977 -0.68171 -0.62615 -0.59603 -0.59398 -0.56837 -0.53518 -0.52792 -0.49402 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0.75075 0.76455 0.77211 0.77504 0.80402 0.84490 0.84550 0.86183 0.88909 0.89801 0.92092 0.92149 0.92554 0.93991 0.95095 0.97244 0.98669 0.99103 1.00946 1.05228 1.11190 1.11745 1.12402 1.16149 1.17386 1.20468 1.22958 1.26713 1.29930 1.38708 1.76442 5.79630 5.80595 5.82610 5.82817 5.83287 5.83522 5.83680 5.84861 5.85305 5.85580 5.86000 5.86878 5.87084 5.87085 5.87514 5.87679 5.88589 5.88825 5.88892 5.88980 5.89929 5.92558 5.93885 5.97773 8.60210 8.72339 8.78333 8.82389 8.87837 8.89217 8.90341 8.94392 22.16902 22.22104 22.46361 22.48588 22.48658 22.54778 22.59250 22.60638 22.61212 22.64583 22.73517 22.74257 41.52911 217.48236 217.61683 217.68864 217.73072 217.79562 217.80917 217.82520 217.85985 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 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S 0.74386 1.22397 0.97533 1.00895 1.10087 0.91848 1.79833 1.80163 1.78688 0.22726 0.22736 0.22835 0.87184 0.90952 0.72412 0.82804 0.92307 0.62697 0.74386 1.22397 0.97533 1.00895 1.10087 0.91847 1.79830 1.80211 1.78643 0.22726 0.22731 0.22840 0.87153 0.91578 0.71816 0.82762 0.93078 0.61960 0.74386 1.22398 0.97518 1.00936 1.10014 0.91632 1.79896 1.80172 1.78623 0.22724 0.22746 0.22842 0.87980 0.90957 0.71572 0.83595 0.93153 0.61664 0.74386 1.22398 0.97518 1.00936 1.10015 0.91629 1.79893 1.80218 1.78580 0.22724 0.22742 0.22846 0.87939 0.91551 0.71016 0.83541 0.93915 0.60954 0.74386 1.22398 0.97517 1.00941 1.10020 0.91521 1.78278 1.79964 1.80448 0.22885 0.22767 0.22661 0.67000 0.88260 0.95238 0.56459 0.89708 0.91759 0.74385 1.22400 0.97494 1.00967 1.09535 0.92243 1.80394 1.78065 1.80257 0.22682 0.22898 0.22763 0.94305 0.64294 0.91780 0.94585 0.53338 0.96426 0.74385 1.22400 0.97493 1.00974 1.09461 0.92313 1.80385 1.78082 1.80254 0.22689 0.22896 0.22765 0.94125 0.64517 0.91725 0.94498 0.53686 0.96568 0.74384 1.22400 0.97488 1.00987 1.09434 0.92190 1.78572 1.79884 1.80265 0.22856 0.22731 0.22765 0.70805 0.87712 0.91860 0.62217 0.85688 0.96759 1.13226 0.85939 0.94125 0.90804 0.95152 1.15908 1.34204 0.14266 0.36560 0.45463 1.17433 0.81397 0.76384 0.24622 0.79450 0.84162 0.92581 0.04213 0.15119 -0.39888 1.17442 0.81399 0.77600 0.24753 0.79489 0.89932 0.84650 -0.18461 -0.11294 0.19185 1.17439 0.81392 0.73398 0.72143 0.88535 0.86092 0.82135 0.05278 0.22707 0.02381 1.17439 0.81392 0.73397 0.72120 0.88520 0.86385 0.81858 0.05264 0.22995 0.02116 1.17438 0.81395 0.73317 0.68164 0.88329 0.86133 0.82027 -0.02111 0.20555 -0.06715 1.17438 0.81395 0.73316 0.68163 0.88315 0.86372 0.81801 -0.02106 0.20548 -0.06685 1.17439 0.81394 0.73151 0.71779 0.79489 0.84961 0.91726 -0.00188 0.20131 -0.06982 1.17439 0.81394 0.73489 0.74016 0.93677 0.77176 0.85797 0.10469 -0.03930 0.25420 1.17429 0.81407 0.75059 0.49081 0.93619 0.89766 0.81361 0.11369 0.02501 0.23981 1.17443 0.81394 0.73955 0.68746 0.93447 0.77308 0.84379 -0.06166 -0.05430 0.24293 1.17436 0.81406 0.75360 0.50958 0.94122 0.89988 0.78240 0.11137 -0.02350 0.21182 1.17441 0.81398 0.73883 0.67992 0.80350 0.89879 0.85565 -0.09244 -0.00321 0.24538 0.50665 0.20547 0.50529 0.20821 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H 0.075175 0.075272 0.071938 0.071988 0.077902 0.011886 0.007842 0.010032 -0.256481 0.645280 0.553048 -0.314997 -0.314856 -0.085329 -0.085577 -0.128990 -0.349483 -0.255734 -0.093708 -0.174773 -0.114818 0.287887 0.286496 0.00000 -2.99762616e-01 1.23450820e-03 -3.90539615e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7619 0.0031 -0.0010 0.7619 -173.7147 -179.4401 -174.7811 4.9629 -0.1460 0.1382 2.2639 -3.4614 1.1975 4.9629 -0.1460 0.1382 72.1710 39.4570 -1.3250 8.7685 40.2459 -1.1723 17.6519 14.7892 -0.3018 0.2601 -10591.4877 -2393.5289 -2556.9451 333.4844 -9.8024 187.7833 -6.3783 -6.5030 -1.5197 -2219.8949 -2226.1688 -851.9556 -0.6642 -1.1791 73.0529 0 -4212.7574646 4.593E-9 5.081E-5 1.6831596,-2.5734818,0.8903221,3.6898088,-0.1085366,0.1027158 C01 [X(C12H2Cl8O1)] -0.2997626 0.0012345 -0.0003905 @ -0.000011005 0.000009408 0.000007573 -0.000010884 0.000017438 -0.000008231 0.000015828 0.000020014 0.000049139 0.000016734 0.000009680 -0.000051410 0.000044934 0.000024869 -0.000003181 0.000008713 -0.000011113 0.000004494 0.000010297 0.000037276 -0.000005492 -0.000035350 0.000020365 -0.000002974 -0.000114268 0.000081296 0.000003111 0.000046541 -0.000003791 -0.000004040 0.000133461 -0.000147165 0.000004232 0.000048752 0.000008998 0.000010213 0.000048762 0.000008904 -0.000004450 -0.000041123 -0.000034143 -0.000126534 -0.000039281 -0.000028429 0.000130779 -0.000099967 -0.000050391 -0.000000880 -0.000041231 0.000083597 -0.000000116 -0.000078069 0.000108631 -0.000005087 0.000002340 -0.000090905 0.000000983 -0.000018096 -0.000013654 0.000001020 0.000101049 -0.000035287 0.000000013 0.000003380 -0.000029171 -0.000000487 0.000008482 0.000013573 0.000001324 443.75179999999983 AuxInfo=1/0/N:20,18,21,19,17,11,16,14,15,13,12,10,8,7,6,5,3,4,2,1,9/E:(8,9)(10,11)(17,18)(19,20)/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:23ClClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s11;s11;s7s18;s17;s8s19s20;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000092408 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H2Cl8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 443.75179999999983 0 1 AuxInfo=1/0/N:20,18,21,19,17,11,16,14,15,13,12,10,8,7,6,5,3,4,2,1,9/E:(8,9)(10,11)(17,18)(19,20)/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:23ClClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s11;s11;s7s18;s17;s8s19s20;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27472.inp" -scrdir="/scratch/" chk=000092408-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 000092408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000055 0.009368 0.002996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.979244e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2789.4504714065 278 608 278 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443.75179999999983 AuxInfo=1/0/N:20,18,21,19,17,11,16,14,15,13,12,10,8,7,6,5,3,4,2,1,9/E:(8,9)(10,11)(17,18)(19,20)/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:23ClClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s11;s11;s7s18;s17;s8s19s20;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.509864 0.000000 6.418586 3.242057 0.000000 3.242052 6.418822 5.569802 0.000000 5.578694 5.578660 3.216177 3.216478 0.000000 4.970681 4.972031 7.849218 7.848188 8.937116 0.000000 6.028255 6.021983 7.604442 7.611088 8.281864 6.422058 0.000000 7.277559 7.273980 9.777048 9.780882 10.808145 5.535969 3.296144 0.000000 2.994990 2.995523 5.217320 5.217093 6.020187 2.970892 5.247999 6.035966 0.000000 2.764292 2.764351 4.103834 4.103981 4.623428 4.362075 5.428121 6.898398 1.402473 0.000000 3.547436 3.545118 6.011926 6.013815 6.916051 2.795302 4.086367 4.626397 1.412173 2.435366 0.000000 1.794190 4.088067 4.624886 2.784089 4.101692 5.203737 5.847449 7.544987 2.438385 1.414774 3.328747 0.000000 4.088031 1.794199 2.783977 4.625115 4.101692 5.204275 5.844549 7.543419 2.438635 1.414784 3.327609 2.448883 0.000000 4.623866 2.802011 1.794822 4.110837 2.786760 6.569217 6.601572 8.690548 3.727790 2.451271 4.620671 2.830066 1.412913 0.000000 2.801927 4.624074 4.110768 1.794854 2.786847 6.568777 6.604563 8.692205 3.727692 2.451387 4.621667 1.412925 2.830265 2.455609 0.000000 4.114368 4.114506 2.791066 2.791140 1.795018 7.153736 6.950049 9.211103 4.225969 2.828411 5.146187 2.447835 2.447949 1.416684 1.416673 0.000000 4.439177 4.437840 7.234154 7.235335 8.277393 1.803816 4.618273 4.087700 2.407395 3.700565 1.414428 4.563320 4.562704 5.919856 5.920453 6.492405 0.000000 3.902462 3.897794 5.956379 5.960484 6.749653 4.107695 2.766458 4.122973 2.483566 2.884176 1.409613 3.571409 3.569106 4.646426 4.648507 5.100403 2.444324 0.000000 4.994429 4.989637 7.138306 7.142888 7.994825 4.616303 1.806122 2.813655 3.753877 4.291780 2.437123 4.911420 4.909221 5.955925 5.958071 6.415848 2.812492 1.408771 0.000000 5.424645 5.422405 8.233092 8.235194 9.318470 2.780615 4.119356 2.772800 3.706023 4.878302 2.445196 5.673383 5.672394 6.993641 6.994624 7.568121 1.404949 2.825472 2.441349 0.000000 5.662790 5.659237 8.192771 8.196233 9.195752 4.097350 2.811025 1.805690 4.231481 5.116933 2.821012 5.818860 5.817288 7.010722 7.012297 7.537081 2.437133 2.446256 1.410121 1.411114 0.000000 3.752244 3.746200 5.227725 5.233343 5.826255 4.975680 2.875911 4.982329 2.753331 2.582860 2.180450 3.095407 3.092120 3.919983 3.922967 4.274319 3.440162 1.093348 2.168714 3.918778 3.433086 0.000000 6.260965 6.259294 9.195596 9.197250 10.347915 2.911487 4.985575 2.893248 4.576252 5.836596 3.435775 6.632080 6.631342 7.984927 7.985689 8.581893 2.169777 3.918328 3.432302 1.092856 2.174776 5.011631 0.000000 C12H2Cl8O 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 0 443.75179999999983 AuxInfo=1/0/N:20,18,21,19,17,11,16,14,15,13,12,10,8,7,6,5,3,4,2,1,9/E:(8,9)(10,11)(17,18)(19,20)/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:23ClClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s11;s11;s7s18;s17;s8s19s20;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.2339893 0.0897126 0.0876745 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= 13203 NPrTT= 61864 LenC2= 9880 LenP2D= 28691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.10D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 252 252 252 252 252 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -4212.56977984008 -4212.60105325795 -0.031273417875 -4212.64243515241 -0.041381894458 -4212.64150041602 0.000934736392 -4212.74374240177 -0.102241985753 -4212.75526541860 -0.011523016828 -4212.75678065441 -0.001515235816 -4212.75686261999 -0.000081965575 -4212.75688142229 -0.000018802301 -4212.75747787054 -0.000596448252 -4212.75747869686 -0.000000826323 -4212.75747816179 0.000000535070 -4212.75747935763 -0.000001195837 -4212.75747939648 -0.000000038846 -4212.75747939829 -0.000000001815 -4212.75747939854 -0.000000000250 -4212.75747939863 -0.000000000082 -4212.75747939858 0.000000000048 -4212.75747940 18 4.200000081071e+03 -1.556226230500e+04 4.360054273126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115275. IVT= 254224 IEndB= 254224 NGot= 939524096 MDV= 187267502 LenX= 187267502 LenY= 187189777 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762868589. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.56D-14 1.39D-09 XBig12= 5.10D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.56D-14 1.39D-09 XBig12= 9.40D+01 1.57D+00. 69 vectors produced by pass 2 Test12= 2.56D-14 1.39D-09 XBig12= 1.18D+00 2.46D-01. 69 vectors produced by pass 3 Test12= 2.56D-14 1.39D-09 XBig12= 3.65D-03 7.86D-03. 69 vectors produced by pass 4 Test12= 2.56D-14 1.39D-09 XBig12= 2.46D-06 2.23D-04. 39 vectors produced by pass 5 Test12= 2.56D-14 1.39D-09 XBig12= 6.95D-10 3.24D-06. 3 vectors produced by pass 6 Test12= 2.56D-14 1.39D-09 XBig12= 1.90D-13 6.30D-08. 3 vectors produced by pass 7 Test12= 2.56D-14 1.39D-09 XBig12= 7.63D-16 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 390 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.797 -0.190 188.107 -18.402 0.091 182.701 471.207 -0.531 360.955 -50.369 0.330 358.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2296.300S 2017-06-20T01:17:41.000+02:00 -100.74869 -100.74866 -100.74770 -100.74760 -100.74760 -100.73004 -100.72819 -100.72771 -18.85360 -10.03595 -10.02813 -10.02714 -10.02708 -10.02479 -10.02477 -10.02084 -10.00457 -10.00077 -9.99948 -9.95827 -9.95808 -9.22736 -9.22732 -9.22649 -9.22638 -9.22636 -9.20892 -9.20706 -9.20648 -7.05399 -7.05396 -7.05314 -7.05304 -7.05303 -7.03922 -7.03919 -7.03834 -7.03824 -7.03822 -7.03822 -7.03820 -7.03734 -7.03724 -7.03724 -7.03518 -7.03335 -7.03282 -7.02080 -7.02019 -7.01889 -7.01836 -7.01835 -7.01767 -1.04267 -0.89719 -0.86283 -0.85717 -0.84216 -0.82340 -0.81612 -0.80411 -0.80094 -0.78503 -0.77401 -0.72764 -0.70703 -0.69978 -0.68171 -0.62615 -0.59604 -0.59398 -0.56837 -0.53518 -0.52792 -0.49402 -0.48615 -0.46718 -0.44978 -0.44443 -0.44160 -0.43454 -0.42135 -0.42015 -0.41774 -0.40236 -0.39721 -0.38676 -0.37548 -0.37033 -0.36413 -0.34583 -0.33328 -0.32735 -0.32396 -0.32265 -0.31864 -0.31400 -0.30914 -0.30238 -0.30037 -0.29657 -0.28876 -0.28521 -0.28258 -0.28155 -0.25668 -0.25388 -0.25232 -0.23010 -0.11645 -0.10190 -0.10012 -0.08238 -0.07137 -0.06745 -0.05931 -0.04572 -0.03494 -0.01776 -0.00390 0.00634 0.03179 0.05783 0.05870 0.10436 0.12998 0.14630 0.16459 0.16761 0.17573 0.18845 0.19371 0.20140 0.21389 0.23547 0.24618 0.26497 0.27972 0.28162 0.30179 0.30365 0.30756 0.31310 0.31610 0.31769 0.32136 0.32706 0.33404 0.33464 0.34847 0.34910 0.35534 0.35690 0.36589 0.36976 0.37424 0.38295 0.38976 0.40390 0.41838 0.42447 0.44479 0.46746 0.46925 0.47640 0.48258 0.48689 0.48961 0.50119 0.50679 0.51626 0.54237 0.54684 0.57191 0.57954 0.60143 0.60748 0.61737 0.62995 0.63645 0.63827 0.64349 0.65116 0.65298 0.66581 0.67116 0.67442 0.68060 0.68488 0.69603 0.70388 0.70930 0.72447 0.72901 0.75076 0.76455 0.77213 0.77504 0.80403 0.84490 0.84550 0.86182 0.88909 0.89801 0.92093 0.92149 0.92554 0.93991 0.95095 0.97245 0.98669 0.99099 1.00947 1.05229 1.11191 1.11745 1.12399 1.16146 1.17384 1.20469 1.22957 1.26713 1.29931 1.38709 1.76441 5.79630 5.80596 5.82610 5.82818 5.83288 5.83523 5.83680 5.84861 5.85305 5.85580 5.85999 5.86879 5.87084 5.87086 5.87515 5.87680 5.88589 5.88828 5.88892 5.88981 5.89931 5.92559 5.93887 5.97774 8.60210 8.72339 8.78333 8.82389 8.87838 8.89217 8.90341 8.94392 22.16902 22.22103 22.46361 22.48587 22.48658 22.54777 22.59250 22.60637 22.61212 22.64583 22.73516 22.74257 41.52911 217.48235 217.61683 217.68864 217.73072 217.79562 217.80917 217.82520 217.85985 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H 0.075236 0.075254 0.071968 0.071980 0.077892 0.011870 0.007827 0.010029 -0.256456 0.645148 0.553083 -0.315076 -0.314813 -0.085389 -0.085526 -0.128922 -0.349460 -0.255741 -0.093650 -0.174837 -0.114832 0.287897 0.286518 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 18 19 20 21 Cl Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C 0.075236 0.075254 0.071968 0.071980 0.077892 0.011870 0.007827 0.010029 -0.256456 0.645148 0.553083 -0.315076 -0.314813 -0.085389 -0.085526 -0.128922 -0.349460 0.032156 -0.093650 0.111681 -0.114832 0.00000 2.99698982e-01 -4.54765265e-04 -1.13845938e-02 2.82796882e+02 -1.89833274e-01 1.88106667e+02 -1.84016770e+01 9.13362383e-02 1.82700874e+02 -0.0024 -0.0024 0.0014 2.7506 5.9069 6.3090 11.9912 16.4321 27.6026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9687 16.4256 27.6025 62.3943 66.5651 67.7402 88.0390 125.0880 128.1119 167.5726 181.1172 196.2644 200.3176 202.6197 209.8974 214.0418 226.1275 285.0968 308.5536 312.0397 316.9275 320.7398 331.3153 353.3508 356.5467 408.3394 433.4802 439.8441 501.1764 560.1984 593.1627 601.9882 612.5229 619.9843 658.6683 661.2429 681.1665 697.5676 739.5985 779.3478 825.4701 846.4949 859.9094 865.6100 941.5943 1036.3195 1072.6913 1115.4390 1204.4588 1233.5090 1244.4525 1323.0755 1330.2001 1335.1354 1351.1453 1374.8817 1446.6694 1527.6988 1537.7175 1570.2566 1587.2192 3170.3837 3181.3904 26.3425 19.1109 25.6272 30.7458 34.0209 27.7717 31.1959 27.6851 11.3960 14.5833 29.4708 29.3280 21.9599 27.3405 6.4730 27.6979 19.1626 16.9761 20.8388 23.5743 12.5253 19.9092 23.1298 13.1151 30.7646 15.5283 10.3126 3.0743 10.5056 9.0771 12.0917 11.4063 13.0593 10.7902 12.3855 8.2554 3.5907 9.5058 12.1711 11.7292 12.1202 1.5350 11.4713 1.3875 11.0535 6.6788 10.6476 1.8189 6.7668 1.4027 4.7801 12.0393 9.4801 12.0181 11.6537 10.8347 3.1195 12.0017 11.8680 8.9513 8.9895 1.0919 1.0932 0.0022 0.0030 0.0115 0.0705 0.0888 0.0751 0.1425 0.2552 0.1102 0.2413 0.5696 0.6656 0.5192 0.6613 0.1680 0.7476 0.5773 0.8130 1.1689 1.3524 0.7412 1.2067 1.4959 0.9648 2.3043 1.5255 1.1417 0.3504 1.5547 1.6783 2.5066 2.4354 2.8868 2.4437 3.1659 2.1267 0.9816 2.7253 3.9226 4.1974 4.8659 0.6481 4.9977 0.6125 5.7740 4.2261 7.2185 1.3334 5.7839 1.2575 4.3615 12.4171 9.8832 12.6222 12.5348 12.0669 3.8465 16.5032 16.5341 13.0040 13.3432 6.4661 6.5188 0.0010 0.0097 0.0013 0.0008 0.0000 0.0019 0.0019 0.0753 0.1668 0.2641 0.0957 0.1111 0.0896 0.0438 0.0002 0.0000 0.3914 0.2823 0.0564 0.0239 0.0209 0.0572 0.0856 0.8428 0.4698 9.9779 0.2237 9.4061 8.8109 3.5878 0.0308 0.5198 7.6042 20.5095 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