Gaussian 09 GINC-KIMIK2031 CBGUSER 000225834 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 185.56609999999995 0 1 AuxInfo=1/0/N:6,7,12,13,10,9,4,11,8,5,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s8;s8;s1s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11781.inp" -scrdir="/scratch/" chk=000225834.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225834 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 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 1 2 3 3 3 4 4 4 4 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 11 5 5 8 21 5 6 7 14 15 16 17 18 19 20 9 10 11 22 12 23 13 13 24 25 1.7315 1.2119 1.4198 1.4272 1.0228 1.5373 1.5279 1.5293 1.1185 1.0965 1.0955 1.1011 1.0969 1.0958 1.0996 1.4129 1.4079 1.3924 1.087 1.3944 1.0963 1.3944 1.4001 1.0915 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 6 6 7 2 2 3 4 4 4 15 15 16 4 4 4 18 18 19 3 3 9 8 8 11 8 8 12 1 1 9 10 10 13 11 11 12 3 3 3 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 8 21 21 6 7 14 7 14 14 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 9 10 10 11 22 22 12 23 23 9 13 13 13 24 24 12 25 25 126.309 118.3157 115.3655 108.5961 107.8692 110.728 112.0983 108.4476 109.1133 121.9678 124.5663 113.463 111.7472 111.421 111.257 107.816 106.8378 107.5291 111.0483 112.169 111.4692 107.5657 106.9165 107.4156 117.1415 122.6716 120.1868 118.0742 121.5844 120.3413 119.7152 120.1862 120.0986 118.363 118.7553 122.8817 121.0886 119.4307 119.4806 118.0534 120.9955 120.951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 8 8 21 21 5 5 21 21 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 3 3 10 10 3 3 9 9 8 8 22 22 8 8 23 23 1 1 9 9 10 10 24 24 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 4 2 4 9 10 9 10 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 11 22 11 22 12 23 12 23 1 13 1 13 13 24 13 24 12 25 12 25 11 25 11 25 -0.1087 179.2971 -178.9145 0.4913 -179.1811 0.9557 -0.3445 179.7923 -37.0261 143.586 84.6766 -94.7113 -155.9928 24.6194 -65.3833 173.9298 53.9445 175.5369 54.85 -65.1353 55.0074 -65.6795 174.3352 -179.0436 60.5591 -59.9409 -59.537 -179.9343 59.5657 60.6057 -59.7916 179.7084 -179.8424 0.1244 0.0243 179.9911 179.8371 -0.1903 -0.022 179.9506 179.9965 -0.014 0.0292 -179.9813 0.0087 -179.9943 -179.9639 0.0331 179.9905 -0.0105 0.001 180.0 0.0018 -179.9971 -179.9952 0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5116 LenP2D= 17172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.62D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00327 0.00392 0.01314 0.01363 0.01441 0.01784 0.01981 0.02066 0.02076 0.02113 0.02118 0.02137 0.02158 0.02180 0.03707 0.04357 0.04669 0.05339 0.05515 0.05524 0.05679 0.05713 0.14811 0.15162 0.15897 0.16000 0.16000 0.16002 0.16003 0.16007 0.16020 0.16046 0.16092 0.16219 0.17534 0.20062 0.21882 0.23007 0.23511 0.24944 0.25029 0.25258 0.27481 0.28270 0.29307 0.29790 0.31778 0.33559 0.33711 0.33774 0.34035 0.34118 0.34168 0.34321 0.34648 0.35097 0.35211 0.36509 0.40790 0.41504 0.41625 0.43920 0.44743 0.45920 0.46120 0.48424 0.50932 0.83900 RFO step: Lambda=-6.71016694D-09. 1 2 0.00060050 0.00000026 0.00000015 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 D55 D56 3.45261 2.39266 2.64462 2.68960 1.93277 2.91039 2.92919 2.93015 2.09790 2.08841 2.08788 2.08602 2.08793 2.08850 2.08601 2.68854 2.68629 2.65201 2.07068 2.66614 2.06130 2.65970 2.67256 2.06963 2.06540 2.24821 2.01896 2.01602 1.90661 1.90533 1.91727 1.93738 1.89908 1.89813 2.15673 2.12481 2.00165 1.95056 1.92409 1.91417 1.89055 1.88718 1.89608 1.92379 1.95068 1.91481 1.89025 1.89592 1.88716 2.04212 2.14898 2.09209 2.07727 2.11018 2.09573 2.07974 2.08250 2.12095 2.06621 2.07903 2.13795 2.12681 2.07885 2.07753 2.05251 2.10978 2.12089 -0.00235 3.13710 3.14126 -0.00247 -3.13744 0.00434 0.00214 -3.13927 -1.04703 2.09666 1.07441 -2.06508 -3.12887 0.01482 -1.08894 3.09069 1.00369 3.09231 0.98875 -1.09825 1.00413 -1.09943 3.09676 -3.10030 1.07984 -1.01328 -0.99760 -3.10065 1.08941 1.09114 -1.01191 -3.10502 -3.14122 0.00069 0.00020 -3.14107 -3.14147 0.00041 0.00031 -3.14100 3.14092 -0.00068 -0.00098 3.14059 -0.00038 3.14156 3.14093 -0.00032 -3.14099 0.00038 0.00062 -3.14120 -0.00008 -3.14145 3.14117 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 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 -0.00001 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 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00005 -0.00003 0.00000 -0.00003 0.00000 -0.00006 0.00006 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00003 0.00002 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00015 0.00042 0.00009 0.00036 0.00002 -0.00007 0.00008 -0.00001 -0.00088 -0.00115 -0.00091 -0.00118 -0.00090 -0.00116 0.00012 0.00014 0.00017 0.00012 0.00013 0.00016 0.00017 0.00018 0.00021 0.00007 0.00007 0.00008 0.00004 0.00005 0.00006 0.00001 0.00001 0.00002 -0.00012 -0.00004 -0.00003 0.00006 0.00011 0.00016 0.00001 0.00007 0.00006 0.00004 -0.00003 -0.00005 0.00000 0.00004 -0.00006 -0.00002 -0.00005 -0.00005 -0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00006 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00005 0.00004 0.00001 -0.00002 -0.00007 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00024 0.00015 0.00030 0.00021 0.00025 0.00022 0.00019 0.00016 0.00007 0.00016 0.00012 0.00021 0.00012 0.00021 0.00024 0.00021 0.00019 0.00020 0.00017 0.00015 0.00018 0.00016 0.00013 0.00015 0.00012 0.00009 0.00017 0.00014 0.00012 0.00017 0.00014 0.00011 -0.00002 -0.00001 0.00001 0.00003 0.00003 0.00005 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00009 -0.00009 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00005 0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00006 0.00009 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00039 0.00057 0.00039 0.00057 0.00028 0.00014 0.00028 0.00015 -0.00081 -0.00099 -0.00079 -0.00097 -0.00077 -0.00095 0.00036 0.00035 0.00035 0.00032 0.00031 0.00031 0.00035 0.00034 0.00034 0.00022 0.00019 0.00017 0.00022 0.00019 0.00017 0.00018 0.00015 0.00014 -0.00015 -0.00005 -0.00002 0.00008 0.00014 0.00022 0.00001 0.00008 0.00006 0.00004 -0.00004 -0.00006 -0.00001 0.00004 -0.00009 -0.00003 -0.00006 -0.00004 -0.00005 -0.00002 0.00003 0.00001 -0.00002 -0.00005 3.45260 2.39267 2.64461 2.68960 1.93278 2.91039 2.92928 2.93005 2.09789 2.08841 2.08787 2.08602 2.08794 2.08851 2.08601 2.68856 2.68628 2.65200 2.07068 2.66613 2.06131 2.65970 2.67257 2.06963 2.06539 2.24821 2.01896 2.01601 1.90659 1.90538 1.91728 1.93738 1.89906 1.89811 2.15670 2.12475 2.00174 1.95055 1.92411 1.91416 1.89055 1.88719 1.89607 1.92381 1.95070 1.91479 1.89025 1.89589 1.88718 2.04212 2.14898 2.09208 2.07726 2.11017 2.09576 2.07975 2.08249 2.12094 2.06621 2.07901 2.13797 2.12681 2.07883 2.07754 2.05250 2.10978 2.12090 -0.00196 3.13767 -3.14153 -0.00190 -3.13716 0.00448 0.00242 -3.13913 -1.04784 2.09567 1.07362 -2.06605 -3.12965 0.01387 -1.08858 3.09104 1.00405 3.09262 0.98906 -1.09793 1.00448 -1.09909 3.09711 -3.10008 1.08002 -1.01311 -0.99739 -3.10047 1.08959 1.09132 -1.01176 -3.10489 -3.14137 0.00065 0.00018 -3.14099 -3.14132 0.00062 0.00032 -3.14092 3.14098 -0.00064 -0.00103 3.14053 -0.00039 -3.14158 3.14084 -0.00035 -3.14105 0.00034 0.00057 -3.14122 -0.00004 -3.14144 3.14115 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.002841 0.000600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.852180e-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 R25 1 2 3 3 3 4 4 4 4 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 11 5 5 8 21 5 6 7 14 15 16 17 18 19 20 9 10 11 22 12 23 13 13 24 25 1.827 1.2661 1.3995 1.4233 1.0228 1.5401 1.5501 1.5506 1.1102 1.1051 1.1049 1.1039 1.1049 1.1052 1.1039 1.4227 1.4215 1.4034 1.0958 1.4109 1.0908 1.4075 1.4143 1.0952 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 5 6 6 7 2 2 3 4 4 4 15 15 16 4 4 4 18 18 19 3 3 9 8 8 11 8 8 12 1 1 9 10 10 13 11 11 12 3 3 3 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 8 21 21 6 7 14 7 14 14 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 9 10 10 11 22 22 12 23 23 9 13 13 13 24 24 12 25 25 128.8129 115.6777 115.5093 109.2409 109.1676 109.8514 111.0037 108.8095 108.7549 123.5714 121.7425 114.6859 111.7586 110.2421 109.6741 108.3206 108.1274 108.6374 110.225 111.7655 109.7108 108.3033 108.6283 108.1265 117.0049 123.1274 119.8677 119.019 120.9043 120.0766 119.1604 119.3183 121.5213 118.3853 119.1194 122.4953 121.8573 119.1093 119.0334 117.6003 120.8817 121.518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 8 8 21 21 5 5 21 21 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 3 3 10 10 3 3 9 9 8 8 22 22 8 8 23 23 1 1 9 9 10 10 24 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 5 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 4 2 4 9 10 9 10 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 11 22 11 22 12 23 12 23 1 13 1 13 13 24 13 24 12 25 12 25 11 25 11 -0.1347 179.7425 -180.0188 -0.1416 -179.7619 0.2485 0.1225 -179.8672 -59.9906 120.1298 61.5594 -118.3203 -179.2713 0.849 -62.3918 177.0834 57.5073 177.1761 56.6513 -62.9248 57.5322 -62.9926 177.4313 -177.6341 61.87 -58.0568 -57.1585 -177.6544 62.4187 62.518 -57.9779 -177.9047 -179.9785 0.0397 0.0115 -179.9702 -179.9928 0.0233 0.0178 -179.9661 179.9617 -0.0391 -0.0564 179.9428 -0.0216 -180.0017 179.962 -0.0181 -179.9654 0.022 0.0354 -179.9772 -0.0044 -179.9917 179.9758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 185.56609999999995 AuxInfo=1/0/N:6,7,12,13,10,9,4,11,8,5,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s8;s8;s1s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.894252 0.000000 5.108312 2.303570 0.000000 7.527960 2.438450 2.473308 0.000000 6.459187 1.211884 1.419797 1.537315 0.000000 8.731403 2.853277 3.679193 1.527929 2.489179 0.000000 8.081978 3.178565 3.277294 1.529280 2.478872 2.536006 0.000000 3.995971 2.909067 1.427177 3.851203 2.540151 4.936677 4.560255 0.000000 2.688328 4.302548 2.423414 4.868326 3.774787 6.066031 5.502295 1.412910 0.000000 4.507593 2.798329 2.487683 4.542981 3.028277 5.371336 5.226892 1.407944 2.445229 0.000000 1.731453 5.241279 3.692827 6.165635 4.940230 7.295215 6.775507 2.405540 1.392355 2.776141 0.000000 3.988730 4.137036 3.748874 5.927508 4.420644 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|25 H 1S|2S 0.74381 1.22405 0.97428 1.01008 1.08580 0.92727 1.79175 1.79509 1.80220 0.22772 0.22753 0.22766 0.78889 0.83054 0.91330 0.71056 0.78252 0.96472 1.13241 0.85926 0.97015 0.83497 1.32393 1.07391 1.02565 0.43374 0.19097 0.36411 1.15918 0.83107 0.82342 0.76160 0.96382 0.98510 1.15937 0.12588 0.19045 0.48900 1.17429 0.81411 0.72472 0.58483 0.86651 0.88790 0.88010 0.08725 0.12655 0.06775 1.17454 0.81397 0.79100 0.25879 0.88608 0.87050 0.73338 0.06616 0.03633 0.14659 1.17421 0.81434 0.72544 0.68914 0.88897 0.91773 0.91653 0.17587 0.18854 0.21343 1.17423 0.81431 0.72722 0.68040 0.92089 0.93019 0.86960 0.21931 0.23129 0.12498 1.17440 0.81408 0.76857 0.28793 0.82777 0.94129 0.80559 -0.11128 -0.20989 0.18558 1.17427 0.81406 0.74345 0.53643 0.90329 0.93093 0.82278 0.06804 0.21384 0.25061 1.17431 0.81409 0.75031 0.54549 0.95694 0.91027 0.77747 0.07665 0.11686 0.23156 1.17439 0.81396 0.75688 0.58806 0.86322 0.89392 0.83792 -0.05461 -0.03077 0.24160 1.17439 0.81408 0.75692 0.52304 0.92322 0.94082 0.75312 -0.06453 0.13751 0.23961 1.17433 0.81411 0.75092 0.50930 0.95079 0.89441 0.79381 0.17311 -0.03144 0.22602 0.51286 0.27618 0.51390 0.26193 0.51423 0.26851 0.50773 0.24404 0.51334 0.25924 0.51496 0.26655 0.51013 0.24862 0.49735 0.19917 0.51555 0.23157 0.50224 0.18648 0.51687 0.24839 0.51457 0.22811 -1.8666 -2.1518 0.2813 2.8625 -84.1802 -80.5035 -86.5175 11.8098 -1.6928 -1.1608 -0.4465 3.2303 -2.7838 11.8098 -1.6928 -1.1608 -92.6545 37.4435 -4.1169 -10.4621 23.7421 -5.5648 -26.9770 11.9625 -1.8250 -2.6312 -4421.7852 -689.9239 -236.7299 217.9730 -50.2681 120.0081 1.6243 -36.0414 17.1352 -863.9260 -802.0507 -166.2059 0.9207 -18.5559 22.9192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:6,7,12,13,10,9,4,11,8,5,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s8;s8;s1s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.099051 0.000000 5.203091 2.349746 0.000000 7.598234 2.454965 2.476044 0.000000 6.556453 1.266142 1.399472 1.540111 0.000000 8.571478 3.017815 3.545731 1.550058 2.519529 0.000000 8.541157 3.029091 3.530626 1.550566 2.518798 2.555362 0.000000 4.111581 2.992188 1.423277 3.860672 2.545804 4.824858 4.807758 0.000000 2.783067 4.390708 2.426670 4.862330 3.773849 5.864159 5.838830 1.422714 0.000000 4.638415 2.912613 2.501567 4.595546 3.078932 5.398588 5.389677 1.421523 2.461538 0.000000 1.827043 5.365589 3.713177 6.185593 4.970808 7.139293 7.114376 2.435308 1.403386 2.811418 0.000000 4.102716 4.274781 3.769519 5.990270 4.484784 6.777620 6.765635 2.442478 2.817483 1.410858 2.413598 0.000000 2.796736 5.358330 4.272074 6.696844 5.295407 7.567851 7.548478 2.850241 2.464283 2.469197 1.407453 1.414260 0.000000 7.234398 3.342344 2.511953 1.110162 2.183029 2.178257 2.177988 3.924197 4.634637 4.941200 6.025032 6.267062 6.754692 0.000000 8.196234 3.365023 3.524523 2.212250 2.805698 1.105140 3.527680 4.681298 5.604157 5.302591 6.837277 6.604986 7.303861 2.524161 0.000000 9.418890 4.032638 4.450602 2.192821 3.486057 1.104858 2.776825 5.796493 6.749972 6.454569 8.072265 7.839704 8.584415 2.536706 1.791554 0.000000 9.054486 2.735152 3.979242 2.184798 2.733510 1.103873 2.818500 5.112515 6.311776 5.401577 7.491989 6.766311 7.724496 3.092563 1.788572 1.794095 0.000000 9.387122 4.043414 4.436429 2.193071 3.485654 2.780715 1.104885 5.780250 6.724614 6.446585 8.047114 7.828539 8.565338 2.532932 3.792803 2.544007 3.153146 0.000000 8.139638 3.376180 3.495626 2.212823 2.800568 3.527836 1.105189 4.647101 5.556024 5.281321 6.789281 6.578116 7.264684 2.526714 4.392219 3.792219 3.839798 1.791420 0.000000 9.031618 2.753305 3.970815 2.185717 2.737573 2.814987 1.103872 5.102420 6.293924 5.399483 7.474461 6.761330 7.712328 3.092877 3.839203 3.141044 2.628021 1.794013 1.788600 0.000000 5.141827 3.220753 1.022780 2.531332 2.060348 3.651570 3.630188 2.079811 2.533289 3.382288 3.932045 4.522280 4.771530 2.109507 3.574946 4.383754 4.329155 4.362251 3.536970 4.315009 0.000000 2.897090 4.910533 2.652114 4.832575 4.048490 5.865597 5.835400 2.196855 1.095758 3.460637 2.170601 3.913120 3.449118 4.360243 5.580414 6.627015 6.484802 6.595895 5.524893 6.462328 2.309951 0.000000 5.729109 2.194008 2.744058 4.314695 2.785236 4.981524 4.982296 2.174647 3.445455 1.090795 3.902161 2.188502 3.461392 4.892588 5.003097 6.054384 4.782675 6.055837 4.997819 4.790368 3.748697 4.358446 0.000000 4.965019 4.708063 4.661251 6.702521 5.165113 7.396366 7.388956 3.432530 3.912685 2.166420 3.407386 1.095203 2.168646 7.104661 7.256521 8.480677 7.237032 8.474220 7.237064 7.236657 5.494524 5.008314 2.514080 0.000000 2.932334 6.374698 5.364728 7.787681 6.374591 8.639190 8.619321 3.943175 3.451497 3.462886 2.180503 2.193354 1.092960 7.843155 8.349880 9.663821 8.767733 9.644058 8.309737 8.755104 5.842124 4.344894 4.371546 2.517279 0.000000 1.6708638 0.2772483 0.2509272 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= 156 156 156 156 156 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5103 LenP2D= 17046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.39D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 156 156 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -977.218008290383 -977.194383712352 0.023624578031 -977.432165519722 -0.237781807370 -977.419307750635 0.012857769087 -977.523301618667 -0.103993868033 -977.542169609763 -0.018867991096 -977.542864941720 -0.000695331956 -977.543039979136 -0.000175037416 -977.543048939349 -0.000008960214 -977.543105428694 -0.000056489345 -977.543104730638 0.000000698056 -977.543105837272 -0.000001106634 -977.543105831565 0.000000005708 -977.543105869238 -0.000000037674 -977.543105872154 -0.000000002916 -977.543105872303 -0.000000000149 -977.543105872313 -0.000000000010 -977.543105872313 0.000000000001 -977.543105872 18 9.742674980887e+02 -3.959537795358e+03 1.177076919096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.34381928e-01 -8.46590067e-01 1.10656924e-01 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 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.033676614 -0.028587919 0.004511113 -0.009248977 0.071132828 -0.014073114 -0.000291181 0.005030869 -0.001563573 0.003572658 -0.001086483 0.006998962 0.015958404 -0.076072203 0.017918886 -0.006239473 0.005411177 0.002031794 -0.005508522 -0.002864199 -0.008644651 -0.012984726 -0.009518252 0.001118086 -0.005150294 0.004026584 -0.000574305 -0.012897294 0.013941946 -0.002176722 -0.015316829 0.011759472 -0.001809267 0.004962097 0.006483897 -0.001091138 0.005328579 0.007706566 -0.001406684 0.001470482 0.004738210 -0.003913175 0.002059931 0.000574583 0.005331010 -0.004834131 -0.004570270 -0.000054290 0.001363325 0.001122959 -0.002453254 -0.004469697 -0.003458364 0.001414080 0.004775373 -0.003550828 -0.002881718 0.000262540 0.004217650 -0.000481871 -0.002974212 0.001044023 0.000647686 -0.001265313 -0.005359807 0.000925714 0.003211793 -0.004597185 0.000698402 0.000375240 0.002310257 -0.000395138 0.004163612 0.000164488 -0.000076831 0.076072203 0.014364601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.554151921952 -977.554174924085 -0.000023002132 -977.554174518789 0.000000405296 -977.554174999205 -0.000000480416 -977.554175011287 -0.000000012083 -977.554175012834 -0.000000001547 -977.554175012957 -0.000000000123 -977.554175012967 -0.000000000010 -977.554175013 8 9.736368246517e+02 -3.934519690874e+03 1.164906043169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.705532 -18.746438 -14.056043 -10.012895 -9.973725 -9.971888 -9.928632 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-0.94635 -0.05315 0.05014 0.02044 0.05150 -0.01207 0.28542 -0.47489 0.01738 -0.49399 -1.59245 -0.71045 -1.05805 -0.67967 -0.41958 -0.77559 -0.58792 -0.00237 -0.16018 -0.00909 -0.37191 -2.83083 -0.00970 1.28113 1.62898 -1.95722 -1.53303 -1.66551 -0.09003 0.00006 0.07700 0.07217 -0.26351 -0.07868 0.00071 -0.11944 -0.13155 -0.02150 0.00027 -0.02207 -0.00383 0.01596 0.07347 -0.04076 0.00395 -0.05400 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 25 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|25 H 1S|2S 0.74383 1.22402 0.97458 1.01040 1.08736 0.93030 1.79156 1.79479 1.80120 0.22818 0.22799 0.22796 0.78093 0.82126 0.89787 0.75218 0.81679 0.95689 1.13251 0.85918 0.97283 0.85932 1.31735 1.03757 1.02601 0.44845 0.22832 0.37054 1.15916 0.83108 0.82587 0.74740 0.96973 1.00351 1.14184 0.11955 0.21164 0.45543 1.17433 0.81411 0.72465 0.59741 0.86214 0.88316 0.87263 0.09027 0.13234 0.06898 1.17458 0.81402 0.79048 0.27069 0.87663 0.85414 0.73444 0.07878 0.04292 0.14419 1.17426 0.81435 0.72617 0.69196 0.89016 0.92183 0.89068 0.18563 0.20444 0.17936 1.17426 0.81435 0.72625 0.69169 0.90161 0.93614 0.86455 0.20084 0.23351 0.13507 1.17441 0.81411 0.76785 0.29890 0.82162 0.92649 0.81816 -0.11321 -0.17891 0.15784 1.17430 0.81408 0.74405 0.55029 0.89687 0.92021 0.82477 0.05831 0.21234 0.24704 1.17434 0.81410 0.75183 0.55396 0.94920 0.89508 0.78327 0.08531 0.12517 0.22546 1.17451 0.81397 0.75284 0.62670 0.84004 0.86406 0.82588 -0.05417 -0.01918 0.21786 1.17442 0.81411 0.75721 0.53103 0.91265 0.92331 0.76517 -0.06120 0.14414 0.23162 1.17437 0.81413 0.75206 0.52654 0.94791 0.87922 0.79433 0.16707 -0.00708 0.20811 0.51834 0.28216 0.51098 0.27123 0.51045 0.27286 0.50697 0.24624 0.51043 0.27243 0.51099 0.27135 0.50708 0.24662 0.49657 0.19706 0.51139 0.23962 0.50416 0.18219 0.51441 0.25202 0.51119 0.23096 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 25 Cl O N C C C C C C C C C C H H H H H H H H H H H H -0.068102 -0.252083 -0.465222 -0.220013 0.219129 -0.678834 -0.678275 0.512748 -0.442266 -0.357725 -0.042530 -0.192469 -0.256658 0.199501 0.217787 0.216688 0.246782 0.217138 0.217664 0.246305 0.306377 0.248988 0.313652 0.233570 0.257846 0.00000 -6.56141713e-01 -8.12863025e-01 2.22006862e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6677 -2.0661 0.5643 2.7145 -85.3229 -81.2268 -87.1307 13.0444 -4.1387 -1.0895 -0.7628 3.3333 -2.5706 13.0444 -4.1387 -1.0895 -97.4713 37.8410 -16.6185 -11.6193 25.5435 -11.3954 -27.0330 10.9054 -5.9401 -4.4154 -4530.4118 -662.0001 -337.9394 214.2124 -208.5339 98.2967 56.9745 -171.1975 79.5141 -876.6248 -848.1969 -173.6794 26.0302 -69.5077 20.9914 0 -977.554175 7.128E-9 8.06E-6 -0.5670885,2.4782628,-1.9111743,9.6982205,-3.0770584,-0.8100511 C01 [X(C10H12Cl1N1O1)] -0.6561417 -0.812863 0.2220069 @ -0.000001617 0.000010751 0.000005913 -0.000001624 -0.000003643 -0.000009575 0.000007459 0.000007985 -0.000007881 -0.000003153 0.000010714 -0.000018244 0.000005773 -0.000021489 -0.000001605 -0.000020508 -0.000000986 0.000006126 0.000022670 -0.000008502 0.000017556 -0.000010232 0.000015285 0.000011183 0.000015734 -0.000010499 0.000014112 0.000006406 -0.000005295 -0.000006168 -0.000010502 0.000007011 0.000000088 -0.000007456 0.000001432 -0.000009956 0.000011878 0.000001380 0.000005345 -0.000004227 -0.000000525 -0.000000921 -0.000000110 0.000004463 -0.000003095 0.000001866 0.000003946 0.000001880 -0.000000959 -0.000003064 -0.000006059 -0.000001754 -0.000004752 -0.000001237 0.000002247 -0.000010160 -0.000000488 -0.000003244 -0.000008183 0.000000185 0.000003746 0.000000508 0.000001650 -0.000000926 0.000007665 0.000003892 -0.000003243 0.000001969 0.000000359 -0.000004855 0.000001590 -0.000004748 -0.000003369 0.000002400 0.000001686 185.56609999999995 AuxInfo=1/0/N:6,7,12,13,10,9,4,11,8,5,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s8;s8;s1s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000225834 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.56609999999995 0 1 AuxInfo=1/0/N:6,7,12,13,10,9,4,11,8,5,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s8;s8;s1s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26208.inp" -scrdir="/scratch/" chk=000225834-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 000225834 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 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000114 0.000040 0.060754 0.021752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.411539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.4226815832 162 372 162 52 52 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 25 25 25 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 0 185.56609999999995 AuxInfo=1/0/N:6,7,12,13,10,9,4,11,8,5,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s8;s8;s1s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.099051 0.000000 5.203091 2.349745 0.000000 7.598234 2.454965 2.476043 0.000000 6.556454 1.266141 1.399472 1.540110 0.000000 8.571478 3.017815 3.545730 1.550058 2.519529 0.000000 8.541157 3.029091 3.530625 1.550566 2.518797 2.555363 0.000000 4.111581 2.992187 1.423277 3.860671 2.545805 4.824858 4.807758 0.000000 2.783068 4.390707 2.426670 4.862329 3.773849 5.864158 5.838829 1.422714 0.000000 4.638415 2.912613 2.501567 4.595545 3.078932 5.398588 5.389677 1.421522 2.461537 0.000000 1.827043 5.365589 3.713177 6.185592 4.970808 7.139293 7.114375 2.435308 1.403386 2.811418 0.000000 4.102715 4.274781 3.769519 5.990269 4.484785 6.777621 6.765634 2.442478 2.817482 1.410859 2.413597 0.000000 2.796736 5.358330 4.272075 6.696844 5.295407 7.567851 7.548478 2.850241 2.464283 2.469197 1.407452 1.414259 0.000000 7.234399 3.342344 2.511953 1.110162 2.183029 2.178257 2.177988 3.924197 4.634637 4.941200 6.025032 6.267062 6.754692 0.000000 8.196234 3.365023 3.524523 2.212249 2.805698 1.105140 3.527680 4.681298 5.604157 5.302591 6.837277 6.604986 7.303861 2.524161 0.000000 9.418890 4.032638 4.450601 2.192821 3.486057 1.104858 2.776825 5.796493 6.749972 6.454569 8.072265 7.839704 8.584415 2.536706 1.791554 0.000000 9.054486 2.735152 3.979241 2.184798 2.733510 1.103873 2.818499 5.112514 6.311776 5.401577 7.491989 6.766311 7.724496 3.092563 1.788572 1.794095 0.000000 9.387122 4.043414 4.436429 2.193071 3.485654 2.780715 1.104886 5.780250 6.724613 6.446585 8.047114 7.828539 8.565338 2.532931 3.792802 2.544007 3.153146 0.000000 8.139638 3.376180 3.495625 2.212823 2.800568 3.527836 1.105189 4.647101 5.556023 5.281321 6.789280 6.578116 7.264684 2.526713 4.392218 3.792219 3.839798 1.791420 0.000000 9.031619 2.753305 3.970815 2.185717 2.737573 2.814987 1.103871 5.102420 6.293924 5.399484 7.474461 6.761331 7.712328 3.092876 3.839202 3.141043 2.628021 1.794013 1.788600 0.000000 5.141827 3.220753 1.022781 2.531333 2.060349 3.651571 3.630188 2.079811 2.533288 3.382288 3.932044 4.522280 4.771529 2.109508 3.574945 4.383755 4.329155 4.362251 3.536970 4.315010 0.000000 2.897090 4.910533 2.652114 4.832575 4.048491 5.865597 5.835399 2.196856 1.095758 3.460636 2.170601 3.913120 3.449117 4.360244 5.580414 6.627015 6.484801 6.595894 5.524892 6.462329 2.309951 0.000000 5.729110 2.194008 2.744059 4.314695 2.785236 4.981524 4.982295 2.174647 3.445456 1.090796 3.902161 2.188502 3.461393 4.892588 5.003097 6.054384 4.782675 6.055837 4.997819 4.790368 3.748698 4.358447 0.000000 4.965019 4.708063 4.661252 6.702521 5.165114 7.396367 7.388956 3.432531 3.912686 2.166421 3.407386 1.095204 2.168646 7.104662 7.256521 8.480678 7.237033 8.474221 7.237064 7.236658 5.494524 5.008314 2.514080 0.000000 2.932334 6.374698 5.364729 7.787681 6.374591 8.639190 8.619321 3.943175 3.451497 3.462886 2.180503 2.193354 1.092960 7.843156 8.349881 9.663821 8.767734 9.644058 8.309737 8.755105 5.842124 4.344894 4.371547 2.517280 0.000000 C10H12ClNO 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 0 185.56609999999995 AuxInfo=1/0/N:6,7,12,13,10,9,4,11,8,5,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:25ClO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s8;s8;s1s9;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6708642 0.2772483 0.2509272 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= 5671 NPrTT= 28274 LenC2= 5103 LenP2D= 17046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.39D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -977.239877114100 -977.111477709418 0.128399404683 -977.412711913833 -0.301234204415 -977.404232212558 0.008479701275 -977.511225682033 -0.106993469474 -977.552386263269 -0.041160581236 -977.553570495011 -0.001184231742 -977.554047130361 -0.000476635350 -977.554084958181 -0.000037827820 -977.554085957159 -0.000000998978 -977.554125392508 -0.000039435349 -977.554125434275 -0.000000041766 -977.554125487347 -0.000000053073 -977.554125638977 -0.000000151630 -977.554125652856 -0.000000013879 -977.554125653750 -0.000000000894 -977.554125653834 -0.000000000084 -977.554125653844 -0.000000000010 -977.554125654 18 9.736373120070e+02 -3.934520950851e+03 1.164906831607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338973. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.33D-15 1.28D-09 XBig12= 3.57D+02 1.34D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 8.04D+01 1.99D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 4.07D-01 8.75D-02. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 2.33D-04 1.90D-03. 52 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 3.93D-08 2.39D-05. 6 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 2.81D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 8.23D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 360 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.555 3.065 126.841 -0.084 0.214 70.256 322.597 24.492 266.286 -0.103 0.880 101.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT962.200S Sat Dec 9 10:03:32 2017 -100.70551 -18.74642 -14.05605 -10.01288 -9.97371 -9.97187 -9.92863 -9.92827 -9.92150 -9.92050 -9.91084 -9.89412 -9.89371 -9.18455 -7.01030 -6.99656 -6.99627 -0.96057 -0.87572 -0.81075 -0.76247 -0.73471 -0.69524 -0.67358 -0.62437 -0.60660 -0.57360 -0.54552 -0.51828 -0.49022 -0.45716 -0.45341 -0.42023 -0.40560 -0.40332 -0.39733 -0.38962 -0.36748 -0.36598 -0.34779 -0.34272 -0.33687 -0.32596 -0.32452 -0.31201 -0.30532 -0.29431 -0.27215 -0.27166 -0.22929 -0.21242 -0.20912 -0.06395 -0.05101 -0.01994 -0.01264 0.03550 0.09050 0.09198 0.10168 0.10834 0.11447 0.11890 0.13373 0.13768 0.14535 0.15237 0.15811 0.17248 0.18007 0.18342 0.18898 0.19845 0.21252 0.21920 0.23287 0.25702 0.26099 0.26521 0.27890 0.28230 0.29249 0.30483 0.30986 0.31522 0.32965 0.33035 0.33890 0.34030 0.35390 0.36582 0.36927 0.38317 0.39314 0.39775 0.40168 0.40859 0.41214 0.43148 0.43971 0.45963 0.46252 0.49638 0.50223 0.50969 0.51614 0.56101 0.59894 0.60593 0.60870 0.62038 0.65998 0.66878 0.69054 0.70255 0.72972 0.76943 0.77143 0.78918 0.82330 0.86384 0.87517 0.90805 0.93240 0.94176 0.95733 0.96882 1.00747 1.01439 1.03007 1.05320 1.08691 1.09202 1.09606 1.13162 1.13302 1.16108 1.17874 1.22604 1.26109 1.32489 1.33288 1.42299 1.46176 1.74069 5.87235 5.90494 5.90709 8.80532 22.26754 22.42003 22.51671 22.54793 22.57563 22.61208 22.62897 22.64834 22.66786 22.75966 31.48643 41.56562 217.70715 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 25 Cl O N C C C C C C C C C C H H H H H H H H H H H H -0.068071 -0.252199 -0.465281 -0.220198 0.219490 -0.678819 -0.678258 0.513041 -0.442321 -0.357787 -0.042563 -0.192539 -0.256646 0.199525 0.217767 0.216681 0.246758 0.217132 0.217650 0.246284 0.306370 0.248966 0.313592 0.233588 0.257838 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 O N C C C C C C C C C C -0.068071 -0.252199 -0.158912 -0.020673 0.219490 0.002387 0.002808 0.513041 -0.193354 -0.044195 -0.042563 0.041049 0.001192 0.00000 5.98148616e-01 -8.84864239e-01 -4.60202874e-03 1.97555169e+02 3.06454647e+00 1.26841007e+02 -8.42248022e-02 2.13894840e-01 7.02558245e+01 -14.4922 -9.7104 -5.8107 0.0016 0.0017 0.0022 9.6446 44.5557 74.3005 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 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|A|A|A 4.6214 44.4837 74.3000 101.5974 183.1902 192.1831 200.7355 212.9624 230.0600 253.9204 295.1993 301.2560 359.0653 400.5856 409.7450 439.7149 564.3909 590.7442 647.6852 654.1172 685.2696 686.3275 720.9740 791.8947 843.9805 863.7014 867.3937 914.9630 921.8820 936.0057 962.7664 978.4517 994.5032 1071.0811 1092.1941 1098.4867 1105.7433 1143.5106 1176.2293 1184.8437 1249.9767 1287.6062 1299.8256 1341.6568 1371.6336 1374.8869 1394.0593 1407.0952 1460.6022 1471.7522 1471.9664 1476.6721 1490.0227 1501.4637 1583.4177 1611.3324 1626.3402 2965.8782 2984.5138 2986.5485 3079.7601 3083.7480 3092.6096 3098.2636 3142.7403 3147.3002 3179.9366 3199.7644 3527.3755 3.0981 5.0782 5.0770 4.9409 5.1792 1.1956 3.4408 2.4522 1.5720 2.5503 4.0139 3.8400 5.9238 3.1117 6.1825 3.0808 3.9697 5.3551 3.9376 1.2356 4.6537 2.3221 6.3043 1.3253 5.1900 1.5921 4.0643 1.3668 1.1528 3.0367 1.4723 5.9227 1.3127 2.0559 1.5376 1.5452 2.5294 2.6076 1.1103 1.9104 1.7749 1.3677 1.5847 1.6546 3.5427 1.1887 1.2313 3.5907 1.0438 1.0598 2.5438 1.0664 1.0607 2.1627 5.9413 6.2219 4.9642 1.0829 1.0346 1.0366 1.1008 1.1000 1.1009 1.1001 1.0923 1.0890 1.0955 1.0956 1.0763 0.0000 0.0059 0.0165 0.0300 0.1024 0.0260 0.0817 0.0655 0.0490 0.0969 0.2061 0.2053 0.4500 0.2942 0.6116 0.3510 0.7450 1.1011 0.9732 0.3115 1.2876 0.6445 1.9307 0.4896 2.1781 0.6998 1.8017 0.6742 0.5772 1.5675 0.8040 3.3408 0.7649 1.3896 1.0807 1.0986 1.8221 2.0090 0.9050 1.5801 1.6339 1.3360 1.5774 1.7548 3.9270 1.3239 1.4099 4.1887 1.3120 1.3525 3.2474 1.3701 1.3874 2.8726 8.7766 9.5179 7.7360 5.6121 5.4298 5.4473 6.1517 6.1629 6.2037 6.2218 6.3563 6.3556 6.5267 6.6092 7.8903 0.1060 5.3877 1.5583 2.0144 1.7590 1.0022 0.9403 3.5477 2.5111 0.6400 0.0698 12.0519 3.8227 5.4386 2.4481 6.0003 2.7280 7.4398 8.4666 58.6149 11.8873 26.2856 2.4961 54.4009 33.8898 44.1904 6.0695 4.0657 7.5803 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