Gaussian 09 GINC-KIMIK2034 CBGUSER 000270671 EM64L-G09RevD.01 16-Mar-2018 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 221.5981999999999 0 1 AuxInfo=1/0/N:14,16,10,12,15,11,9,13,5,7,4,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s6;s7;s1s9;s10;s11s13;s12s14;s3;s9;s10;s11;s12;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7322.inp" -scrdir="/scratch/" chk=000270671.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 000270671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 1 2 3 3 3 4 4 4 5 5 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 16 13 8 6 8 17 5 6 9 7 10 11 8 12 13 18 14 19 15 20 16 21 15 16 23 22 24 1.723 1.2174 1.408 1.4257 1.0241 1.4649 1.4199 1.4097 1.4113 1.4115 1.418 1.475 1.4091 1.3879 1.0936 1.3907 1.0905 1.3855 1.0893 1.3894 1.0951 1.406 1.405 1.0913 1.0918 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 5 5 6 4 4 7 3 3 4 5 5 8 2 2 3 4 4 13 5 5 14 6 6 15 7 7 16 1 1 9 10 10 16 11 11 13 12 12 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 17 17 6 9 9 7 10 10 4 11 11 8 12 12 3 7 7 13 18 18 14 19 19 15 20 20 16 21 21 9 15 15 16 23 23 13 22 22 14 24 24 123.501 119.1401 117.3589 119.5722 122.1483 118.2795 119.3919 122.0773 118.5308 119.8143 119.3199 120.8659 121.5084 120.5132 117.9784 116.9244 126.8633 116.2123 119.901 119.8493 120.2497 120.5376 119.72 119.7424 119.8614 120.1029 120.0358 120.1313 118.8507 121.0181 119.2635 118.7141 122.0224 120.6036 119.8366 119.5597 119.0699 120.8044 120.1257 119.6834 120.3156 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 8 8 17 17 6 6 17 17 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 3 3 4 4 5 5 12 12 5 5 8 8 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 1 1 9 9 10 10 23 23 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 4 11 4 11 2 7 2 7 7 10 7 10 3 11 3 11 13 18 13 18 8 12 8 12 14 19 14 19 15 20 15 20 2 3 2 3 16 21 16 21 1 15 1 15 16 23 16 23 13 22 13 22 14 24 14 24 11 22 11 22 12 24 12 24 -0.0124 179.9902 179.9919 -0.0055 179.9904 0.0269 -0.0138 -179.9773 0.0146 -179.9826 -179.9923 0.0105 -0.0093 179.9881 179.9974 -0.0053 -179.9889 0.0014 0.0043 179.9945 0.0008 180.0 179.9982 -0.0027 -179.9998 -0.0018 0.003 -179.9991 -179.9998 0.0069 0.0028 -179.9905 -179.9801 -0.0208 0.0208 179.9801 -0.0009 -179.9978 179.9983 0.0014 179.9863 -0.0009 -0.004 -179.9911 0.0003 179.9972 -179.9976 -0.0007 0.0007 -179.9924 179.994 0.0008 0.0042 -179.9955 -179.999 0.0013 -179.9889 0.0043 -0.0017 179.9915 -0.0039 179.9958 179.9992 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34812 LenC2= 6160 LenP2D= 21037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.06D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01212 0.01319 0.01473 0.01563 0.01627 0.01695 0.01734 0.01800 0.01825 0.02023 0.02039 0.02046 0.02052 0.02087 0.02090 0.02117 0.02128 0.02128 0.02143 0.02164 0.02192 0.15256 0.16000 0.16000 0.16000 0.16000 0.16006 0.16022 0.16118 0.17250 0.22003 0.22551 0.22605 0.23612 0.24283 0.24718 0.24859 0.25000 0.25015 0.26447 0.28681 0.34231 0.34353 0.34591 0.34649 0.34671 0.34865 0.34915 0.34978 0.36324 0.38397 0.39442 0.40616 0.41095 0.41885 0.43024 0.43586 0.43759 0.44036 0.44489 0.45378 0.46158 0.46788 0.47176 0.50644 0.89012 RFO step: Lambda=-2.80993655D-06. 1 2 0.00098381 0.00000068 0.00000055 0.00000033 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 R26 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 D57 D58 D59 D60 D61 D62 D63 D64 3.44485 2.39955 2.64807 2.65352 1.93673 2.78448 2.70555 2.68670 2.70725 2.69259 2.68319 2.80787 2.68021 2.64540 2.06473 2.65555 2.06777 2.65386 2.07125 2.65310 2.06903 2.67058 2.68391 2.07030 2.06630 2.06904 2.20016 2.07968 2.00335 2.07140 2.15283 2.05896 2.08222 2.14431 2.05665 2.08460 2.09120 2.10739 2.12330 2.10827 2.05161 2.09994 2.17855 2.00469 2.10014 2.10384 2.07920 2.11210 2.09876 2.07233 2.10317 2.09174 2.08828 2.10092 2.05369 2.12858 2.08087 2.07481 2.12751 2.10432 2.08696 2.09190 2.06921 2.10920 2.10477 2.08411 2.10160 2.09748 0.00014 -3.14144 -3.14149 0.00011 -3.14098 -0.00039 0.00065 3.14125 -0.00008 3.14145 -3.14157 -0.00004 0.00011 -3.14149 -3.14158 0.00000 3.14151 -0.00006 0.00003 -3.14155 -0.00018 3.14148 3.14147 -0.00005 -3.14150 0.00006 0.00003 -3.14159 3.14155 -0.00002 -0.00003 3.14158 3.14094 0.00040 -0.00072 -3.14126 0.00004 3.14159 -3.14148 0.00006 3.14159 -0.00003 -0.00002 3.14155 0.00000 3.14158 -3.14157 0.00001 0.00003 -3.14158 -3.14158 -0.00001 -0.00001 3.14157 -3.14155 0.00003 3.14157 -0.00001 0.00000 -3.14158 -0.00001 -3.14159 -3.14159 0.00002 0.00019 -0.00035 0.00057 0.00040 -0.00014 -0.00009 -0.00011 0.00014 -0.00003 -0.00004 -0.00020 -0.00008 -0.00007 -0.00006 -0.00004 -0.00005 0.00001 0.00031 -0.00003 0.00010 -0.00006 -0.00018 -0.00010 -0.00002 -0.00011 -0.00003 -0.00026 0.00004 0.00022 0.00014 -0.00020 0.00005 0.00012 -0.00029 0.00017 -0.00008 -0.00003 0.00011 -0.00008 -0.00011 0.00019 -0.00013 -0.00003 0.00016 -0.00022 0.00008 0.00015 -0.00009 0.00003 0.00007 -0.00007 -0.00002 0.00010 -0.00003 0.00003 0.00001 -0.00020 -0.00006 0.00026 -0.00001 0.00002 -0.00001 -0.00012 0.00005 0.00007 0.00008 -0.00002 -0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 0.00026 0.00002 -0.00039 0.00001 0.00003 0.00007 -0.00001 -0.00001 -0.00007 -0.00006 -0.00018 -0.00010 -0.00012 -0.00006 -0.00003 -0.00002 0.00005 -0.00002 -0.00008 0.00002 -0.00025 -0.00007 -0.00002 -0.00005 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00005 0.00003 0.00006 -0.00008 -0.00011 0.00005 0.00006 -0.00017 0.00009 0.00008 -0.00004 -0.00021 0.00025 -0.00019 0.00015 0.00005 0.00001 0.00004 -0.00005 0.00004 0.00003 -0.00006 -0.00004 -0.00006 0.00010 -0.00024 -0.00017 0.00041 0.00003 -0.00003 0.00000 -0.00026 0.00009 0.00017 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00060 -0.00035 0.00136 0.00112 -0.00032 -0.00034 -0.00025 0.00033 -0.00009 -0.00004 -0.00047 -0.00015 -0.00011 -0.00007 -0.00011 -0.00007 0.00005 0.00069 -0.00008 0.00027 -0.00019 -0.00030 -0.00017 -0.00003 -0.00031 -0.00005 -0.00089 -0.00008 0.00097 0.00049 -0.00077 0.00028 0.00030 -0.00107 0.00078 -0.00017 -0.00022 0.00039 -0.00037 -0.00045 0.00082 -0.00050 -0.00015 0.00065 -0.00095 0.00024 0.00071 -0.00047 0.00010 0.00037 -0.00029 -0.00026 0.00055 -0.00015 0.00015 0.00001 -0.00077 -0.00022 0.00099 -0.00006 0.00009 -0.00003 -0.00043 0.00013 0.00029 0.00036 -0.00005 -0.00031 -0.00052 -0.00053 -0.00032 -0.00034 -0.00206 0.00136 -0.00225 0.00117 0.00030 0.00051 -0.00006 0.00015 -0.00037 -0.00036 -0.00003 -0.00002 0.00029 0.00024 -0.00007 -0.00012 0.00060 0.00036 0.00040 0.00017 -0.00031 -0.00020 -0.00010 0.00001 0.00012 0.00004 0.00011 0.00003 0.00222 -0.00137 0.00245 -0.00114 -0.00014 0.00003 -0.00037 -0.00020 0.00000 0.00008 0.00005 0.00012 0.00001 0.00006 -0.00010 -0.00005 -0.00010 -0.00005 -0.00002 0.00003 0.00004 0.00008 -0.00013 -0.00009 0.00009 0.00003 0.00001 -0.00004 0.00002 -0.00002 -0.00002 -0.00007 0.00129 -0.00009 0.00138 0.00073 -0.00031 -0.00032 -0.00018 0.00032 -0.00009 -0.00012 -0.00054 -0.00033 -0.00020 -0.00020 -0.00017 -0.00010 0.00003 0.00075 -0.00010 0.00020 -0.00017 -0.00055 -0.00025 -0.00005 -0.00036 -0.00008 -0.00090 -0.00006 0.00095 0.00049 -0.00073 0.00023 0.00032 -0.00101 0.00069 -0.00028 -0.00017 0.00045 -0.00054 -0.00036 0.00090 -0.00055 -0.00036 0.00090 -0.00115 0.00039 0.00076 -0.00046 0.00014 0.00033 -0.00025 -0.00024 0.00049 -0.00019 0.00008 0.00011 -0.00101 -0.00039 0.00140 -0.00004 0.00006 -0.00003 -0.00069 0.00022 0.00047 0.00036 -0.00006 -0.00030 -0.00051 -0.00052 -0.00032 -0.00033 -0.00202 0.00133 -0.00221 0.00115 0.00029 0.00050 -0.00006 0.00014 -0.00037 -0.00036 -0.00003 -0.00002 0.00028 0.00023 -0.00007 -0.00012 0.00059 0.00036 0.00040 0.00016 -0.00030 -0.00019 -0.00010 0.00001 0.00012 0.00004 0.00010 0.00003 0.00219 -0.00135 0.00241 -0.00112 -0.00014 0.00003 -0.00036 -0.00020 0.00000 0.00007 0.00005 0.00012 0.00001 0.00005 -0.00010 -0.00005 -0.00010 -0.00005 -0.00002 0.00003 0.00004 0.00008 -0.00013 -0.00009 0.00009 0.00003 0.00001 -0.00004 0.00002 -0.00002 -0.00002 -0.00006 3.44614 2.39946 2.64945 2.65425 1.93642 2.78416 2.70537 2.68701 2.70715 2.69247 2.68266 2.80754 2.68000 2.64520 2.06456 2.65545 2.06780 2.65461 2.07115 2.65330 2.06886 2.67003 2.68367 2.07025 2.06593 2.06897 2.19926 2.07963 2.00430 2.07189 2.15210 2.05919 2.08254 2.14330 2.05734 2.08432 2.09103 2.10784 2.12276 2.10791 2.05251 2.09940 2.17819 2.00559 2.09900 2.10423 2.07996 2.11164 2.09889 2.07266 2.10292 2.09150 2.08876 2.10073 2.05377 2.12869 2.07986 2.07442 2.12890 2.10428 2.08703 2.09187 2.06852 2.10942 2.10524 2.08447 2.10153 2.09718 -0.00037 3.14122 3.14137 -0.00022 3.14018 0.00095 -0.00156 -3.14079 0.00021 -3.14124 3.14155 0.00010 -0.00026 3.14134 3.14157 -0.00001 -3.14139 0.00017 -0.00004 3.14151 0.00041 -3.14134 -3.14132 0.00011 3.14138 -0.00013 -0.00007 -3.14158 -3.14152 0.00002 0.00007 -3.14157 -3.14006 -0.00095 0.00170 3.14080 -0.00010 -3.14157 3.14134 -0.00014 3.14159 0.00005 0.00003 -3.14151 0.00000 -3.14156 3.14152 -0.00004 -0.00007 3.14156 3.14158 0.00002 0.00003 -3.14153 3.14150 -0.00007 -3.14153 0.00002 0.00001 3.14156 0.00001 3.14158 3.14158 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000571 0.000110 0.003141 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.710198e-06 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 R26 1 2 3 3 3 4 4 4 5 5 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 16 13 8 6 8 17 5 6 9 7 10 11 8 12 13 18 14 19 15 20 16 21 15 16 23 22 24 1.8229 1.2698 1.4013 1.4042 1.0249 1.4735 1.4317 1.4217 1.4326 1.4249 1.4199 1.4859 1.4183 1.3999 1.0926 1.4053 1.0942 1.4044 1.0961 1.404 1.0949 1.4132 1.4203 1.0956 1.0934 1.0949 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 8 5 5 6 4 4 7 3 3 4 5 5 8 2 2 3 4 4 13 5 5 14 6 6 15 7 7 16 1 1 9 10 10 16 11 11 13 12 12 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 17 17 6 9 9 7 10 10 4 11 11 8 12 12 3 7 7 13 18 18 14 19 19 15 20 20 16 21 21 9 15 15 16 23 23 13 22 22 14 24 24 126.0597 119.157 114.7834 118.6824 123.3481 117.9695 119.3025 122.86 117.8374 119.439 119.8167 120.7443 121.6562 120.7951 117.5487 120.3178 124.822 114.8602 120.3294 120.5413 119.1293 121.0143 120.2498 118.7359 120.5026 119.848 119.6494 120.3738 117.6678 121.9584 119.2251 118.8777 121.8972 120.5687 119.5742 119.8571 118.557 120.8484 120.5946 119.4107 120.4126 120.1766 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 D57 D58 D59 D60 D61 D62 D63 8 8 17 17 6 6 17 17 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 3 3 4 4 5 5 12 12 5 5 8 8 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 1 1 9 9 10 10 23 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 4 11 4 11 2 7 2 7 7 10 7 10 3 11 3 11 13 18 13 18 8 12 8 12 14 19 14 19 15 20 15 20 2 3 2 3 16 21 16 21 1 15 1 15 16 23 16 23 13 22 13 22 14 24 14 24 11 22 11 22 12 24 12 0.0082 180.0087 180.0056 0.0061 180.0349 -0.0222 0.0374 -180.0197 -0.0048 -180.0082 180.0013 -0.0021 0.0063 180.0059 180.0006 0.0001 -180.0045 -0.0037 0.0015 180.0023 -0.0103 -180.0063 -180.007 -0.003 180.0053 0.0036 0.002 -179.9998 -180.0023 -0.001 -0.0018 -180.0005 -180.0373 0.0228 -0.0412 180.0189 0.0024 -180.0004 180.0062 0.0034 179.9998 -0.0015 -0.0011 -180.0023 -0.0002 -180.001 180.0015 0.0007 0.0019 180.001 180.0006 -0.0003 -0.0006 -180.0015 180.0023 0.0015 -180.0015 -0.0006 -0.0003 180.0006 -0.0005 180.0004 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.5981999999999 AuxInfo=1/0/N:14,16,10,12,15,11,9,13,5,7,4,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s6;s7;s1s9;s10;s11s13;s12s14;s3;s9;s10;s11;s12;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.978225 0.000000 5.905506 2.255316 0.000000 4.003517 4.114239 2.446682 0.000000 5.203199 3.660696 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4.287790 2.823187 5.122311 2.425235 3.755470 5.193262 2.428479 6.516567 1.389411 6.536889 1.405003 7.122410 0.000000 6.458836 2.453891 1.024081 3.368548 3.867386 2.106030 3.387802 2.103173 4.531788 5.278551 2.623391 4.564420 4.760864 6.083168 4.002251 5.792533 0.000000 2.836578 6.183669 4.612718 2.172081 2.749037 3.425626 4.149194 4.969072 1.093624 2.633590 3.908800 5.112194 2.156766 3.969501 3.430969 5.043013 5.496739 0.000000 4.758061 5.792178 4.901654 2.745927 2.169765 4.155108 3.417576 4.682696 2.631978 1.090499 5.128074 3.891509 3.968887 2.151259 5.056687 3.413997 5.912419 1.935808 0.000000 4.845468 4.791154 2.669088 3.452757 4.670303 2.178695 4.902180 4.094253 3.904603 5.939450 1.089297 6.284086 3.398446 7.103673 2.148746 7.256936 2.414007 4.998096 6.166665 0.000000 8.600758 2.559218 4.065599 4.644384 3.431423 4.878475 2.161941 2.651860 5.915008 3.895967 6.268161 1.095058 7.065929 3.417808 7.236383 2.167414 4.706980 6.150778 4.986451 6.719203 0.000000 2.838872 6.850043 4.594864 3.927955 5.392582 3.424068 6.190679 5.891838 3.425568 6.274260 2.158961 7.584037 2.170187 7.634133 1.091820 8.214220 4.718755 4.320610 6.057491 2.489894 8.283699 0.000000 7.228942 6.142423 6.153218 4.667206 3.420969 5.899980 3.883845 5.358101 5.004038 2.152934 7.131021 3.402092 6.381169 1.091307 7.336819 2.162827 7.157287 4.410085 2.474641 8.065472 4.317979 8.387658 0.000000 8.834754 4.938337 5.856158 5.376809 3.912180 6.184256 3.415315 4.626279 6.258673 3.412096 7.586747 2.154979 7.612504 2.165668 8.211276 1.089020 6.711756 6.045593 4.307763 8.298515 2.503400 9.303073 2.487911 0.000000 0.8967194 0.3188661 0.2352228 -9.96679 -9.94000 -9.93817 -9.93044 -9.92959 -9.92842 -9.92708 -9.92371 -9.92143 -9.91907 -9.91865 -9.19313 -7.01842 -7.00494 -7.00449 -0.98429 -0.88205 -0.83677 -0.80946 -0.77657 -0.73517 -0.71070 -0.68615 -0.67451 -0.61226 -0.59890 -0.57358 -0.55068 -0.52022 -0.51763 -0.48302 -0.46196 -0.44299 -0.42378 -0.42080 -0.41356 -0.41160 -0.40211 -0.39499 -0.37094 -0.36942 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22.22872 22.42981 22.48875 22.55136 22.56404 22.57226 22.61587 22.66186 22.67801 22.70163 22.74006 22.77417 22.80463 31.50048 41.57223 217.78499 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71187 -18.74158 -14.04918 -10.01191 -9.97238 -9.96679 -9.94000 -9.93817 -9.93044 -9.92959 -9.92842 -9.92708 -9.92371 -9.92143 -9.91907 -9.91865 -9.19313 -7.01842 -7.00494 -7.00449 -0.98429 -0.88205 -0.83677 -0.80946 -0.77657 -0.73517 -0.71070 -0.68615 -0.67451 -0.61226 -0.59890 -0.57358 -0.55068 -0.52022 -0.51763 -0.48302 -0.46196 -0.44299 -0.42378 -0.42080 -0.41356 -0.41160 -0.40211 -0.39499 -0.37094 -0.36942 -0.35844 -0.34871 -0.34679 -0.32565 -0.32408 -0.31640 -0.27999 -0.27817 -0.26598 -0.24583 -0.22930 -0.22004 -0.19831 -0.08694 -0.07670 -0.04939 -0.02016 0.01640 0.01782 0.05437 0.07434 0.08268 0.09726 0.11720 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0.000000 4.098573 4.757596 2.440974 2.478776 3.810795 1.419885 4.281149 3.769674 2.824593 5.021570 0.000000 7.812049 2.874971 3.724708 3.815781 2.478808 4.279722 1.418303 2.483690 5.025157 2.824406 5.698619 0.000000 1.822937 6.374632 4.201963 2.447667 3.819051 2.800681 4.954130 5.158472 1.399885 4.426876 2.422158 6.251111 0.000000 6.967493 5.109712 5.088208 3.828431 2.463395 4.961597 2.818587 4.303484 4.432829 1.405255 6.260291 2.438570 5.830746 0.000000 2.794381 6.039070 3.726984 2.864686 4.337263 2.452052 5.160933 4.949951 2.459172 5.276500 1.404361 6.558365 1.413209 6.636793 0.000000 7.974765 4.278621 4.884388 4.334680 2.861721 5.153564 2.448752 3.784259 5.273317 2.453965 6.553074 1.403959 6.624212 1.420266 7.195744 0.000000 6.581612 2.480318 1.024872 3.371938 3.853290 2.100807 3.352058 2.056356 4.542903 5.276694 2.628307 4.529577 4.782794 6.079776 4.026452 5.777104 0.000000 2.892671 6.297364 4.628248 2.189493 2.801997 3.446518 4.220234 5.032660 1.092606 2.726396 3.916786 5.205158 2.154659 4.080617 3.437290 5.157215 5.513249 0.000000 4.927509 5.866887 4.921264 2.790955 2.190521 4.207710 3.448125 4.730551 2.718072 1.094216 5.195434 3.918326 4.071309 2.156519 5.153595 3.435745 5.936209 2.052405 0.000000 4.961469 4.840163 2.675327 3.468850 4.681507 2.183242 4.900637 4.079465 3.920650 5.976766 1.096061 6.288044 3.418843 7.144531 2.167141 7.285456 2.420920 5.012832 6.235783 0.000000 8.745774 2.503931 4.026432 4.664421 3.452220 4.869091 2.156964 2.636944 5.961355 3.918663 6.255920 1.094884 7.111075 3.446685 7.261581 2.190235 4.644676 6.232399 5.012767 6.692512 0.000000 2.924403 6.934562 4.615802 3.958055 5.430700 3.447901 6.226292 5.913692 3.446254 6.347474 2.177759 7.631542 2.183052 7.717719 1.093438 8.288866 4.741722 4.331220 6.163655 2.507292 8.303626 0.000000 7.396259 6.183094 6.158489 4.709660 3.450979 5.939269 3.914138 5.398971 5.083899 2.166715 7.180880 3.431071 6.475206 1.095554 7.420994 2.183265 7.158516 4.523687 2.472044 8.112637 4.357853 8.479207 0.000000 9.018608 4.938265 5.856304 5.429565 3.956590 6.219680 3.443438 4.657070 6.346296 3.444009 7.627015 2.173983 7.707392 2.186155 8.290222 1.094891 6.697061 6.169791 4.333725 8.328931 2.537791 9.383233 2.516044 0.000000 0.8877322 0.3065960 0.2278898 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 6786 NPrTT= 34812 LenC2= 6144 LenP2D= 20924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.44D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1089.09114346175 -1089.04252115590 0.048622305856 -1089.24682701990 -0.204305864001 -1089.27091394708 -0.024086927178 -1089.34554047794 -0.074626530862 -1089.34848644828 -0.002945970345 -1089.34900561719 -0.000519168903 -1089.34909091656 -0.000085299375 -1089.34910033718 -0.000009420620 -1089.34902778939 0.000072547787 -1089.34902748475 0.000000304643 -1089.34902795756 -0.000000472810 -1089.34902803288 -0.000000075321 -1089.34902806629 -0.000000033412 -1089.34902806720 -0.000000000904 -1089.34902806733 -0.000000000131 -1089.34902806737 -0.000000000040 -1089.34902806734 0.000000000029 -1089.34902807 18 1.085678358459e+03 -4.718367489739e+03 1.463115113675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59472252e-01 -4.73900763e-01 -2.56376646e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.036182051 -0.031240578 -0.000002423 0.058701460 0.048447850 0.000023529 -0.003510790 -0.023474652 0.000023010 0.003795433 -0.001262128 0.000001402 -0.010317067 0.000403197 0.000001609 0.002661231 0.014413313 0.000002403 0.002809716 0.005983149 0.000024875 -0.055409199 -0.022609275 -0.000076420 0.004803766 -0.003281560 -0.000006486 -0.006137955 -0.004503939 0.000001552 0.009288242 0.004513009 -0.000001257 0.006447679 0.010558018 0.000007750 0.018099099 0.017189501 -0.000001202 0.001814465 -0.011826040 0.000002747 -0.009455526 0.000138397 -0.000004921 0.009923882 -0.002921149 -0.000003430 0.004004545 -0.000374339 0.000003153 -0.002920820 0.000961960 0.000003804 0.000378841 -0.002706792 -0.000002244 -0.000232711 0.004380885 0.000003722 -0.001326732 0.001133362 -0.000000650 -0.001447790 0.000107425 0.000003004 0.000359129 -0.002950202 -0.000001415 0.003853153 -0.001079412 -0.000002115 0.058701460 0.013944594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.36043072863 -1089.36046821933 -0.000037490696 -1089.36044429714 0.000023922193 -1089.36050155991 -0.000057262775 -1089.36050450802 -0.000002948104 -1089.36050460092 -0.000000092907 -1089.36050464045 -0.000000039528 -1089.36050464130 -0.000000000850 -1089.36050464146 -0.000000000159 -1089.36050464152 -0.000000000061 -1089.36050464153 -0.000000000007 -1089.36050464 11 1.084956790833e+03 -4.690615288490e+03 1.449616629737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.711248 -18.742441 -14.059503 -10.015081 -9.980683 -9.977960 -9.947492 -9.946652 -9.938110 -9.936630 -9.935483 -9.935259 -9.928296 -9.926610 -9.923820 -9.921517 -9.190255 -7.016071 -7.002200 -7.001966 -0.960241 -0.887177 -0.820988 -0.803057 -0.770451 -0.733774 -0.707874 -0.688145 -0.680741 -0.613474 -0.598918 -0.581015 -0.550465 -0.522224 -0.519520 -0.483305 -0.461228 -0.440988 -0.425626 -0.419699 -0.412120 -0.411405 -0.402690 -0.395690 -0.368597 -0.362590 -0.356883 -0.350491 -0.344851 -0.325079 -0.317616 -0.316605 -0.280294 -0.277664 -0.267440 -0.243748 -0.231297 -0.217282 -0.204543 -0.092674 -0.081345 -0.056044 -0.026318 -0.024002 0.009957 0.051184 0.065739 0.080518 0.088996 0.114898 0.122335 0.128590 0.132564 0.132638 0.142383 0.158054 0.178551 0.182605 0.194130 0.195300 0.205446 0.221819 0.235300 0.237986 0.246553 0.260003 0.263865 0.266809 0.271556 0.277039 0.286747 0.300269 0.305403 0.320639 0.321569 0.325381 0.347276 0.351594 0.354811 0.359251 0.359852 0.363446 0.375410 0.375468 0.377960 0.386130 0.398613 0.405050 0.412792 0.417040 0.437815 0.448602 0.456860 0.456936 0.479586 0.502073 0.502866 0.509551 0.519928 0.532237 0.546522 0.582365 0.594412 0.599863 0.614817 0.634946 0.643748 0.647628 0.657118 0.677048 0.684521 0.700904 0.701867 0.774333 0.792907 0.795413 0.809811 0.823506 0.851203 0.861317 0.891798 0.922034 0.932490 0.949512 0.953832 0.971550 0.984936 1.000706 1.034353 1.055934 1.101024 1.112796 1.124911 1.158047 1.160318 1.188088 1.207724 1.241925 1.262070 1.366506 1.416775 1.432275 1.480041 1.711684 5.867363 5.899853 5.904096 8.815856 22.222965 22.424809 22.480547 22.544974 22.554718 22.566300 22.607739 22.650660 22.665542 22.688915 22.726229 22.754198 22.782457 31.488571 41.566980 217.719807 137.016881 29.117523 22.043691 15.955983 15.954519 15.955935 15.953155 15.953352 15.954691 15.954518 15.953245 15.952456 15.955399 15.954156 15.955489 15.954052 21.398126 20.479042 20.497666 20.497553 2.370575 2.105353 1.907341 1.592699 2.289033 1.601463 1.649763 1.957056 1.830036 1.488523 1.593644 1.823416 1.527810 1.326341 1.514366 1.365068 1.503103 1.625710 1.425544 1.393592 1.524377 1.122622 1.353918 1.312026 2.122466 1.188976 1.886678 1.504649 1.069233 1.542654 1.634638 1.581165 1.171944 2.390446 1.896847 1.334938 1.310356 2.387105 1.795486 1.524792 1.562402 1.587831 1.557428 2.659632 1.950701 1.311970 1.758699 1.338677 1.476275 1.229353 1.195083 1.469007 1.463560 2.064797 1.376333 1.487953 1.676513 1.458816 1.017324 1.446249 1.370699 1.866475 1.237594 1.123634 1.483572 1.482866 1.853931 1.287801 2.006348 1.307496 1.426106 1.317579 1.801058 1.779116 1.903208 1.444167 1.642188 1.919211 1.441013 1.474910 1.514111 2.191386 1.462664 2.475551 2.002155 2.204755 1.959650 2.230064 1.485719 2.102190 2.183792 1.509881 2.300281 1.606688 2.681665 2.209950 1.564920 2.762781 1.637057 2.483372 2.423155 2.458796 2.527450 2.173891 2.934829 3.008656 2.986161 2.069701 2.594795 2.491854 3.163521 2.533402 2.826284 2.840284 2.594580 2.631073 2.674825 2.479840 2.637995 2.492761 2.622571 2.904577 2.943789 2.819119 2.915749 2.861100 2.879170 2.938464 2.848590 2.980518 3.078047 2.895515 2.809991 2.847013 2.647757 3.138290 2.935059 3.048696 2.806078 2.938049 3.100492 3.625547 2.912079 5.208591 16.518856 16.520367 16.575210 34.868517 57.411477 57.405228 57.409069 57.405587 57.405060 57.402066 57.404752 57.403725 57.398978 57.399490 57.398455 57.386261 57.379140 80.072739 105.842776 561.940813 1.084956790833D+03 PT719.300S 2018-03-16T17:58:35.000+01:00 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 24 Cl O N C C C C C C C C C C C C C H H H H H H H H -0.010392 -0.222074 -0.470028 0.295109 0.315847 0.278247 0.109269 0.006032 -0.297320 -0.366621 -0.385683 -0.354805 -0.240020 -0.245833 -0.221232 -0.236219 0.328083 0.241610 0.225537 0.240265 0.276065 0.257134 0.235983 0.241046 0.00000 -9.97796 -9.94749 -9.94665 -9.93811 -9.93663 -9.93548 -9.93526 -9.92830 -9.92661 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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 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9562 -1.1799 -0.0005 1.5188 -100.5488 -92.4840 -103.4880 -20.4266 -0.0020 -0.0023 -1.7085 6.3563 -4.6478 -20.4266 -0.0020 -0.0023 129.6009 18.3017 0.0380 3.0293 5.7905 0.0157 30.7795 17.4406 0.0075 -0.0076 -4018.4311 -1505.5080 -111.4407 -394.7610 -0.1250 -329.0001 -0.0468 -0.1303 -0.0346 -989.7307 -755.6345 -304.3483 -0.0364 -0.0549 -38.5023 0 -1089.3605046 4.309E-9 2.381E-4 -1.2702327,4.7257277,-3.455495,-15.1866805,-0.0015117,-0.0017267 C01 [X(C13H8Cl1N1O1)] -0.3762153 -0.4642178 -0.0002071 @ -0.000113514 -0.000154362 -0.000000447 -0.000274017 -0.000227295 -0.000052339 0.000099690 0.000966981 -0.000032074 0.000139967 0.000315628 0.000002821 0.000173572 0.000073631 -0.000002185 -0.000668428 -0.000569788 -0.000008820 0.000190954 0.000181003 -0.000039911 0.000455271 -0.000251967 0.000131200 -0.000173868 -0.000566266 -0.000000686 -0.000157386 -0.000092893 0.000004303 0.000387890 0.000221829 -0.000002356 -0.000029038 0.000095592 -0.000006127 0.000438282 0.000631924 0.000000260 0.000072795 0.000082317 -0.000000480 -0.000502398 -0.000392670 0.000002777 -0.000106455 -0.000126783 0.000002333 -0.000061510 -0.000152479 0.000002055 0.000030352 0.000047407 -0.000000865 -0.000020487 0.000006960 0.000000180 0.000062437 -0.000025283 -0.000000598 -0.000034184 -0.000048163 0.000001032 0.000109480 -0.000028244 0.000000097 0.000008584 0.000020296 -0.000001003 -0.000027991 -0.000007375 0.000000830 221.5981999999999 AuxInfo=1/0/N:14,16,10,12,15,11,9,13,5,7,4,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s6;s7;s1s9;s10;s11s13;s12s14;s3;s9;s10;s11;s12;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000270671 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H8ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5981999999999 0 1 AuxInfo=1/0/N:14,16,10,12,15,11,9,13,5,7,4,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s6;s7;s1s9;s10;s11s13;s12s14;s3;s9;s10;s11;s12;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25163.inp" -scrdir="/scratch/" chk=000270671-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 000270671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000951 0.000240 0.007121 0.001968 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.061337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.6813531775 184 428 184 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 AuxInfo=1/0/N:14,16,10,12,15,11,9,13,5,7,4,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s6;s7;s1s9;s10;s11s13;s12s14;s3;s9;s10;s11;s12;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.180575 0.000000 6.024896 2.320389 0.000000 4.121721 4.201726 2.446546 0.000000 5.333743 3.727506 2.828579 1.473482 0.000000 4.623617 3.633888 1.401297 1.431717 2.499200 0.000000 6.604795 2.444359 2.435936 2.507948 1.432615 2.861801 0.000000 6.949279 1.269789 1.404181 2.933648 2.548431 2.500363 1.485859 0.000000 2.788309 5.619852 3.728205 1.421739 2.548672 2.445504 3.831168 4.353442 0.000000 5.592316 4.890770 4.252372 2.545525 1.424855 3.824093 2.447243 3.828313 3.028171 0.000000 4.098573 4.757597 2.440974 2.478776 3.810795 1.419885 4.281150 3.769673 2.824594 5.021570 0.000000 7.812048 2.874971 3.724708 3.815780 2.478808 4.279722 1.418303 2.483691 5.025157 2.824405 5.698620 0.000000 1.822937 6.374632 4.201964 2.447667 3.819051 2.800681 4.954130 5.158472 1.399885 4.426877 2.422159 6.251111 0.000000 6.967493 5.109712 5.088207 3.828431 2.463395 4.961596 2.818587 4.303484 4.432828 1.405255 6.260291 2.438570 5.830747 0.000000 2.794381 6.039070 3.726984 2.864686 4.337263 2.452052 5.160934 4.949951 2.459172 5.276501 1.404361 6.558365 1.413209 6.636793 0.000000 7.974766 4.278621 4.884388 4.334680 2.861721 5.153565 2.448752 3.784260 5.273318 2.453966 6.553075 1.403959 6.624213 1.420266 7.195745 0.000000 6.581613 2.480318 1.024872 3.371938 3.853291 2.100808 3.352057 2.056356 4.542903 5.276694 2.628307 4.529577 4.782794 6.079776 4.026452 5.777104 0.000000 2.892671 6.297364 4.628247 2.189493 2.801996 3.446517 4.220234 5.032659 1.092606 2.726397 3.916786 5.205158 2.154659 4.080617 3.437290 5.157215 5.513249 0.000000 4.927509 5.866887 4.921263 2.790955 2.190520 4.207710 3.448125 4.730550 2.718072 1.094216 5.195435 3.918325 4.071309 2.156519 5.153595 3.435745 5.936208 2.052405 0.000000 4.961469 4.840163 2.675328 3.468850 4.681507 2.183242 4.900637 4.079465 3.920650 5.976766 1.096061 6.288044 3.418843 7.144530 2.167141 7.285457 2.420920 5.012832 6.235783 0.000000 8.745773 2.503931 4.026431 4.664420 3.452220 4.869091 2.156964 2.636944 5.961355 3.918663 6.255921 1.094884 7.111076 3.446684 7.261581 2.190235 4.644676 6.232399 5.012766 6.692512 0.000000 2.924403 6.934562 4.615802 3.958055 5.430700 3.447900 6.226292 5.913692 3.446253 6.347474 2.177759 7.631541 2.183051 7.717718 1.093438 8.288866 4.741722 4.331219 6.163654 2.507292 8.303626 0.000000 7.396259 6.183093 6.158489 4.709660 3.450979 5.939269 3.914138 5.398971 5.083899 2.166715 7.180881 3.431070 6.475207 1.095554 7.420995 2.183265 7.158516 4.523688 2.472045 8.112637 4.357852 8.479207 0.000000 9.018609 4.938266 5.856304 5.429565 3.956591 6.219681 3.443439 4.657071 6.346297 3.444009 7.627016 2.173984 7.707393 2.186156 8.290223 1.094891 6.697062 6.169792 4.333725 8.328932 2.537791 9.383234 2.516044 0.000000 C13H8ClNO 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 0 221.5981999999999 AuxInfo=1/0/N:14,16,10,12,15,11,9,13,5,7,4,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s6;s7;s1s9;s10;s11s13;s12s14;s3;s9;s10;s11;s12;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8877323 0.3065960 0.2278898 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= 6786 NPrTT= 34812 LenC2= 6144 LenP2D= 20924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.44D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1089.11102674332 -1088.99586992799 0.115156815323 -1089.25217946560 -0.256309537609 -1089.28264871820 -0.030469252600 -1089.35592315310 -0.073274434901 -1089.35949115744 -0.003568004341 -1089.36015760889 -0.000666451448 -1089.36025583885 -0.000098229962 -1089.36026833547 -0.000012496613 -1089.36045778962 -0.000189454154 -1089.36045738164 0.000000407980 -1089.36045805167 -0.000000670033 -1089.36045813348 -0.000000081810 -1089.36045820591 -0.000000072430 -1089.36045820728 -0.000000001370 -1089.36045820749 -0.000000000204 -1089.36045820749 -0.000000000007 -1089.36045820749 0.000000000004 -1089.36045821 18 1.084957247418e+03 -4.690616459834e+03 1.449617401031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021756. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.83D-15 1.33D-09 XBig12= 7.69D+02 1.66D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.83D-15 1.33D-09 XBig12= 1.53D+02 2.18D+00. 72 vectors produced by pass 2 Test12= 9.83D-15 1.33D-09 XBig12= 9.24D-01 1.99D-01. 72 vectors produced by pass 3 Test12= 9.83D-15 1.33D-09 XBig12= 1.11D-03 3.65D-03. 65 vectors produced by pass 4 Test12= 9.83D-15 1.33D-09 XBig12= 3.65D-07 4.71D-05. 17 vectors produced by pass 5 Test12= 9.83D-15 1.33D-09 XBig12= 3.04D-11 4.84D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.33D-09 XBig12= 4.28D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 372 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.457 -6.940 182.489 0.013 0.003 59.085 534.017 14.134 400.094 0.039 0.017 87.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1293S 2018-03-16T18:04:37.000+01:00 -100.71125 -18.74243 -14.05950 -10.01507 -9.98068 -9.97795 -9.94749 -9.94664 -9.93811 -9.93663 -9.93548 -9.93524 -9.92827 -9.92659 -9.92380 -9.92149 -9.19025 -7.01607 -7.00220 -7.00196 -0.96024 -0.88717 -0.82099 -0.80305 -0.77045 -0.73377 -0.70786 -0.68814 -0.68073 -0.61347 -0.59891 -0.58101 -0.55046 -0.52222 -0.51951 -0.48330 -0.46122 -0.44098 -0.42562 -0.41969 -0.41211 -0.41139 -0.40268 -0.39568 -0.36859 -0.36258 -0.35688 -0.35049 -0.34483 -0.32507 -0.31761 -0.31659 -0.28029 -0.27766 -0.26744 -0.24374 -0.23130 -0.21727 -0.20454 -0.09267 -0.08133 -0.05603 -0.02631 -0.02400 0.00997 0.05119 0.06574 0.08055 0.08904 0.11492 0.12235 0.12861 0.13257 0.13265 0.14241 0.15808 0.17858 0.18266 0.19421 0.19534 0.20546 0.22184 0.23551 0.23800 0.24657 0.26000 0.26389 0.26695 0.27159 0.27716 0.28689 0.30030 0.30545 0.32063 0.32162 0.32540 0.34728 0.35159 0.35483 0.35932 0.35991 0.36348 0.37540 0.37547 0.37799 0.38614 0.39866 0.40517 0.41280 0.41704 0.43781 0.44859 0.45689 0.45690 0.47960 0.50207 0.50285 0.50955 0.51995 0.53221 0.54650 0.58235 0.59439 0.59983 0.61482 0.63493 0.64372 0.64763 0.65710 0.67703 0.68452 0.70084 0.70185 0.77436 0.79293 0.79537 0.80978 0.82344 0.85122 0.86133 0.89181 0.92204 0.93250 0.94955 0.95389 0.97160 0.98505 1.00077 1.03432 1.05595 1.10116 1.11286 1.12491 1.15815 1.16034 1.18812 1.20779 1.24200 1.26209 1.36649 1.41676 1.43226 1.48004 1.71166 5.86732 5.89984 5.90408 8.81585 22.22298 22.42483 22.48056 22.54498 22.55473 22.56632 22.60775 22.65067 22.66555 22.68893 22.72624 22.75421 22.78247 31.48858 41.56699 217.71981 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O N C C C C C C C C C C C C C H H H H H H H H -0.056222 -0.257400 -0.438081 0.280170 0.310364 0.279669 0.116164 -0.016429 -0.303873 -0.367782 -0.381227 -0.346602 -0.170841 -0.236661 -0.229390 -0.236891 0.332753 0.247351 0.225752 0.237935 0.279763 0.259931 0.233488 0.238059 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 Cl O N C C C C C C C C C C C C C -0.056222 -0.257400 -0.105328 0.280170 0.310364 0.279669 0.116164 -0.016429 -0.056522 -0.142030 -0.143292 -0.066839 -0.170841 -0.003173 0.030541 0.001168 0.00000 -4.40249711e-01 -4.03942305e-01 -2.07204777e-04 2.59456523e+02 -6.93953298e+00 1.82489263e+02 1.33632689e-02 3.33029215e-03 5.90847645e+01 -9.2942 -0.0025 -0.0020 -0.0017 1.9623 2.3924 58.5049 93.1519 142.3474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.5020 93.1506 142.3471 145.8372 167.8250 242.9872 283.3301 301.9740 345.5070 347.1694 419.0264 421.5266 439.4780 472.2398 503.7015 525.0156 584.0011 603.3885 626.7211 646.0764 680.4400 720.4620 722.5864 736.1439 784.5627 794.4355 804.3295 818.2815 875.8280 882.9339 894.9532 942.2752 980.1983 1006.2725 1008.4505 1039.5027 1079.9502 1092.5338 1125.8537 1149.6310 1178.6991 1234.7319 1259.9179 1274.0235 1287.7607 1316.3506 1368.9821 1391.3202 1402.0423 1434.6268 1444.6519 1482.2291 1492.2533 1559.3443 1590.9108 1608.2828 1620.4789 1632.1449 3134.1706 3135.4279 3148.0713 3159.4925 3171.1144 3174.9029 3176.8788 3513.4777 8.0760 4.3776 4.8438 9.6079 7.4401 4.4319 6.5580 15.0683 5.3722 8.0164 6.1503 3.1522 3.6414 7.0228 3.0874 8.7739 3.9224 6.7010 6.4378 2.0520 7.1704 6.2117 2.9387 1.6033 1.7908 2.4429 6.0411 1.5889 5.1548 1.6536 1.4666 1.3525 1.3810 6.3358 1.3447 2.2526 2.8615 2.3104 2.1357 1.3713 1.0885 1.6079 1.7230 1.7250 3.2653 2.1969 2.9526 8.3248 5.0817 3.0895 2.2242 3.1449 3.2855 6.5645 6.6927 6.9382 6.7317 5.3458 1.0858 1.0900 1.0894 1.0949 1.0996 1.0937 1.0941 1.0765 0.0163 0.0224 0.0578 0.1204 0.1235 0.1542 0.3102 0.8096 0.3778 0.5693 0.6362 0.3300 0.4144 0.9228 0.4615 1.4249 0.7882 1.4374 1.4898 0.5047 1.9560 1.8997 0.9040 0.5119 0.6495 0.9084 2.3027 0.6268 2.3297 0.7595 0.6921 0.7075 0.7818 3.7799 0.8057 1.4341 1.9663 1.6248 1.5950 1.0679 0.8910 1.4443 1.6115 1.6497 3.1903 2.2428 3.2603 9.4946 5.8854 3.7464 2.7349 4.0708 4.3105 9.4045 9.9803 10.5735 10.4150 8.3904 6.2840 6.3133 6.3609 6.4394 6.5148 6.4953 6.5057 7.8293 3.0469 2.3078 0.0842 0.5657 1.5647 0.5093 4.3518 2.2587 0.1229 6.0917 1.1737 5.3646 2.2294 5.5643 6.8614 17.8605 11.6952 9.2133 7.1753 1.5336 4.5158 3.2914 0.7204 106.7811 36.6237 6.8918 12.1189 91.2352 18.7039 11.2727 0.3672 1.2743 2.2764 14.1899 0.5501 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