Gaussian 09 GINC-KIMIK2123 CBGUSER 000039656 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.43329999999992 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16ClClClOC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s2s5;s3s6;s7;s8s9;s4;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14729.inp" -scrdir="/scratch/" chk=000039656.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 16 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 5 6 7 8 9 9 10 11 11 11 6 7 8 5 11 6 7 8 9 10 10 12 13 14 15 16 1.7349 1.7257 1.7291 1.3658 1.4115 1.3948 1.3949 1.3949 1.3949 1.3949 1.3949 1.0871 1.0872 1.0945 1.0937 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 1 1 5 2 2 5 3 3 6 7 7 10 8 8 9 4 4 4 14 14 15 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 6 7 7 5 8 8 5 9 9 6 10 10 10 12 12 9 13 13 14 15 16 15 16 16 117.8301 120.3117 119.6877 120.0006 118.976 121.0255 119.9984 121.1686 118.8304 120.001 122.4225 117.5721 120.0054 120.0001 120.8933 119.1066 119.9945 120.9987 119.0068 111.3737 108.4315 111.1084 108.2342 109.38 108.2116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 4 4 7 7 4 4 6 6 1 1 5 5 2 2 5 5 3 3 6 6 7 7 12 12 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 14 15 16 1 8 1 8 2 9 2 9 3 10 3 10 10 12 10 12 9 13 9 13 8 13 8 13 90.0111 -90.0027 -58.5983 -177.5852 63.6135 -0.0029 179.9857 -179.989 -0.0004 0.0261 -179.9858 -179.9877 0.0004 -0.0372 179.9931 179.9744 0.0047 179.9837 -0.0018 -0.0047 -179.9902 -179.9802 0.0152 -0.009 179.9863 0.009 -179.9864 179.9947 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 16 16 16 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= 3916 NPrTT= 18771 LenC2= 3512 LenP2D= 11554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.16D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01428 0.02094 0.02145 0.02156 0.02156 0.02156 0.02157 0.02158 0.02159 0.02197 0.02387 0.10333 0.10844 0.12134 0.15809 0.16003 0.16005 0.16153 0.20382 0.22498 0.23681 0.24795 0.24969 0.25007 0.25043 0.25277 0.27482 0.31461 0.32534 0.34158 0.34304 0.34467 0.35150 0.35184 0.37308 0.42599 0.42724 0.46475 0.46511 0.46563 0.51263 0.53695 RFO step: Lambda=-2.05504443D-06. 1 2 3 0.00299110 0.00000607 0.00000000 0.00000442 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.41071 3.42749 3.42320 2.63631 2.80136 2.68936 2.67973 2.66654 2.65845 2.66398 2.66569 2.06550 2.06542 2.08906 2.07735 2.08911 2.01843 2.10663 2.11596 2.05841 2.06383 2.11776 2.10154 2.07372 2.08291 2.12650 2.11008 2.06834 2.10477 2.08513 2.09746 2.10060 2.08990 2.08978 2.10350 1.92965 1.83323 1.92777 1.92097 1.92832 1.92189 1.60106 -1.61313 -1.05565 -3.12728 1.08416 -0.07417 3.05596 3.13769 -0.01537 0.07644 -3.05390 -3.13580 0.01704 -0.00448 3.13600 -3.13425 0.00623 -3.13953 0.00114 -0.00925 3.13142 -3.14074 0.00376 0.00194 -3.13675 -0.00052 3.13815 -3.14118 -0.00252 -0.00051 -0.00029 -0.00043 -0.00025 0.00048 0.00013 -0.00001 0.00007 0.00009 0.00008 0.00003 0.00000 0.00000 -0.00004 0.00003 -0.00004 -0.00014 -0.00003 -0.00002 0.00005 0.00004 -0.00003 -0.00001 0.00011 -0.00006 -0.00005 0.00009 -0.00004 -0.00005 0.00002 0.00002 -0.00005 0.00003 0.00003 -0.00007 -0.00011 0.00003 -0.00007 0.00003 0.00010 0.00001 0.00003 0.00007 -0.00005 -0.00005 -0.00004 0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00005 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00093 0.00001 -0.00058 -0.00073 0.00133 -0.00020 -0.00020 -0.00032 -0.00020 -0.00007 0.00012 -0.00013 -0.00013 -0.00035 -0.00019 -0.00036 -0.00136 0.00005 0.00019 -0.00027 -0.00008 0.00004 0.00003 0.00030 -0.00074 0.00042 0.00030 -0.00057 0.00027 -0.00020 0.00020 0.00000 -0.00024 0.00036 -0.00012 -0.00070 -0.00068 -0.00059 0.00043 0.00112 0.00034 0.00079 0.00031 -0.00187 -0.00162 -0.00133 0.00089 0.00054 0.00134 0.00099 -0.00134 -0.00051 -0.00179 -0.00096 -0.00030 -0.00048 0.00006 -0.00012 0.00089 0.00045 0.00006 -0.00038 -0.00098 0.00039 -0.00080 0.00057 0.00083 -0.00055 0.00127 -0.00011 -0.00122 -0.00085 -0.00109 -0.00006 0.00084 0.00048 0.00004 0.00031 0.00029 0.00021 0.00000 0.00008 0.00008 0.00003 0.00021 0.00004 0.00002 -0.00006 -0.00011 0.00032 0.00024 -0.00018 -0.00005 0.00025 0.00016 -0.00039 0.00018 0.00014 -0.00032 0.00018 0.00008 -0.00025 0.00027 0.00006 -0.00032 -0.00059 0.00068 -0.00036 0.00010 0.00019 -0.00001 0.00132 0.00377 -0.00256 -0.00278 -0.00297 0.00121 0.00211 -0.00114 -0.00024 -0.00089 -0.00246 0.00148 -0.00009 0.00008 0.00077 -0.00084 -0.00015 -0.00077 -0.00034 0.00081 0.00124 0.00155 -0.00063 0.00088 -0.00131 -0.00119 0.00101 -0.00162 0.00058 -0.00215 -0.00084 -0.00167 -0.00080 0.00217 0.00028 -0.00016 -0.00001 0.00009 0.00014 0.00011 -0.00005 -0.00005 -0.00031 0.00002 -0.00033 -0.00134 -0.00001 0.00008 0.00004 0.00016 -0.00014 -0.00002 0.00055 -0.00058 0.00003 0.00047 -0.00043 -0.00004 -0.00003 0.00028 -0.00025 0.00003 0.00041 -0.00045 -0.00129 -0.00001 -0.00095 0.00053 0.00131 0.00033 0.00212 0.00408 -0.00443 -0.00440 -0.00430 0.00211 0.00265 0.00020 0.00074 -0.00222 -0.00297 -0.00031 -0.00105 -0.00022 0.00029 -0.00078 -0.00027 0.00012 0.00011 0.00087 0.00086 0.00057 -0.00024 0.00007 -0.00074 -0.00037 0.00046 -0.00035 0.00047 3.40856 3.42665 3.42153 2.63551 2.80353 2.68964 2.67957 2.66653 2.65854 2.66412 2.66580 2.06545 2.06537 2.08875 2.07737 2.08879 2.01710 2.10662 2.11604 2.05845 2.06399 2.11762 2.10152 2.07427 2.08233 2.12653 2.11056 2.06791 2.10472 2.08510 2.09774 2.10034 2.08994 2.09019 2.10305 1.92836 1.83322 1.92682 1.92150 1.92963 1.92222 1.60318 -1.60905 -1.06008 -3.13167 1.07986 -0.07206 3.05861 3.13789 -0.01462 0.07422 -3.05686 -3.13612 0.01599 -0.00471 3.13628 -3.13504 0.00595 -3.13941 0.00124 -0.00837 3.13228 -3.14016 0.00352 0.00202 -3.13749 -0.00088 3.13860 -3.14153 -0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000506 0.000118 0.009671 0.002991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.691822e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 5 5 6 7 8 9 9 10 11 11 11 6 7 8 5 11 6 7 8 9 10 10 12 13 14 15 16 1.8049 1.8137 1.8115 1.3951 1.4824 1.4232 1.4181 1.4111 1.4068 1.4097 1.4106 1.093 1.093 1.1055 1.0993 1.1055 -DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 6 1 1 5 2 2 5 3 3 6 7 7 10 8 8 9 4 4 4 14 14 15 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 6 7 7 5 8 8 5 9 9 6 10 10 10 12 12 9 13 13 14 15 16 15 16 16 115.6476 120.7008 121.2356 117.9379 118.2486 121.3387 120.4094 118.8153 119.3419 121.8398 120.8987 118.507 120.5942 119.4693 120.1754 120.3553 119.7427 119.7356 120.5215 110.5606 105.0363 110.4531 110.0638 110.4846 110.116 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 11 11 5 5 5 4 4 7 7 4 4 6 6 1 1 5 5 2 2 5 5 3 3 6 6 7 7 12 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 14 15 16 1 8 1 8 2 9 2 9 3 10 3 10 10 12 10 12 9 13 9 13 8 13 8 91.734 -92.4256 -60.4842 -179.1797 62.1179 -4.2493 175.0939 179.7762 -0.8805 4.38 -174.9753 -179.6683 0.9764 -0.2568 179.6793 -179.5794 0.3567 -179.8819 0.0651 -0.5299 179.4171 -179.9509 0.2154 0.1114 -179.7223 -0.0298 179.8026 -179.9766 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.43329999999992 AuxInfo=1/0/N:11,10,9,8,7,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16ClClClOC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s2s5;s3s6;s7;s8s9;s4;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 5.414764 0.000000 3.216301 6.242658 0.000000 2.944097 2.978615 5.136598 0.000000 2.701815 2.723105 4.028904 1.365779 0.000000 1.734902 4.014866 2.742627 2.394501 1.394777 0.000000 4.003792 1.725668 4.517826 2.387085 1.394891 2.415931 0.000000 2.729515 4.515096 1.729131 3.665381 2.415907 1.394894 2.789650 0.000000 4.524492 2.691688 3.984839 3.660582 2.416037 2.789760 1.394894 2.415931 0.000000 4.022578 3.993716 2.677380 4.155567 2.789802 2.416078 2.416015 1.394877 1.394877 0.000000 3.495874 3.530725 5.846010 1.411502 2.378587 3.233310 3.225078 4.471550 4.465636 4.973831 0.000000 5.611510 2.844717 4.822472 4.547695 3.407091 3.876717 2.164369 3.394969 1.087052 2.145352 5.286978 0.000000 4.894647 4.836008 2.819895 5.242568 3.876843 3.407908 3.394441 2.165548 2.144364 1.087159 6.032182 2.450837 0.000000 3.030608 4.339444 5.421611 2.077584 2.684689 3.083899 3.697011 4.274798 4.736207 4.973403 1.094506 5.635299 5.984150 0.000000 4.087783 4.183161 6.753035 2.040740 3.282539 4.121199 4.136927 5.434441 5.446406 5.989428 1.093673 6.240830 7.061680 1.772899 0.000000 4.352975 3.045280 6.278826 2.074272 2.715603 3.750732 3.098591 4.794659 4.303758 5.021583 1.094377 4.957853 6.028841 1.786208 1.772541 0.000000 1.1194085 0.5405050 0.3747299 -9.98418 -9.98315 -9.97754 -9.94946 -9.93517 -9.93471 -9.20540 -9.20380 -9.20346 -7.03132 -7.02945 -7.02915 -7.01735 -7.01626 -7.01572 -7.01533 -7.01484 -7.01451 -1.00476 -0.86629 -0.83728 -0.81170 -0.77209 -0.71156 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0.000000 4.415712 3.103299 6.429412 2.136598 2.747672 3.810934 3.183676 4.888757 4.421920 5.145044 1.105511 5.073029 6.171297 1.816488 1.807345 0.000000 1.0735840 0.5131841 0.3560291 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= 139 139 139 139 139 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3916 NPrTT= 18771 LenC2= 3501 LenP2D= 11436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.74D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 137 137 137 137 137 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1724.22559870503 -1724.24457683388 -0.018978128852 -1724.36442571461 -0.119848880727 -1724.36217841845 0.002247296157 -1724.39754555884 -0.035367140385 -1724.39840584046 -0.000860281621 -1724.39848252547 -0.000076685014 -1724.39849982265 -0.000017297172 -1724.39850025778 -0.000000435137 -1724.39863532316 -0.000135065372 -1724.39863557855 -0.000000255399 -1724.39863552002 0.000000058534 -1724.39863559267 -0.000000072650 -1724.39863559458 -0.000000001913 -1724.39863559468 -0.000000000094 -1724.39863559468 -0.000000000002 -1724.39863559468 -0.000000000005 -1724.39863559 17 1.719782326086e+03 -5.833662843533e+03 1.513946342006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109066. IVT= 82806 IEndB= 82806 NGot= 4160749568 MDV= 4106164743 LenX= 4106164743 LenY= 4106143566 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78513605e-01 -4.36893846e-01 7.19761563e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 6 6 6 6 6 6 6 1 1 1 1 1 -0.006631774 0.032138201 -0.002739697 0.038475177 -0.009526567 -0.002170660 -0.036472307 0.012621242 0.001674382 0.003855795 0.005065563 -0.037687979 0.008536886 -0.000452580 0.004388622 -0.006122439 -0.012011426 0.001666067 -0.025562326 -0.005635556 0.002593473 0.014207601 -0.011497781 -0.000948903 -0.001816297 -0.009345431 0.000147354 -0.000190844 -0.009797139 0.001239632 0.012828901 0.012445725 0.023563166 0.002835845 -0.003938761 0.000049364 -0.004774209 -0.000854891 0.000441441 -0.005643540 0.004227115 0.006017192 0.002315259 0.002383275 -0.004492687 0.004158273 -0.005820989 0.006259231 0.038475177 0.013098060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1724.41266924888 -1724.41270200812 -0.000032759241 -1724.41269788230 0.000004125814 -1724.41270378791 -0.000005905606 -1724.41270390181 -0.000000113899 -1724.41270391486 -0.000000013049 -1724.41270391793 -0.000000003074 -1724.41270391797 -0.000000000040 -1724.41270391800 -0.000000000024 -1724.41270391800 -0.000000000003 -1724.41270392 10 1.718895859356e+03 -5.790343503345e+03 1.492906470296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109066. IVT= 82806 IEndB= 82806 NGot= 4160749568 MDV= 4106164743 LenX= 4106164743 LenY= 4106143566 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.724707 -100.722158 -100.721486 -18.800194 -10.002348 -9.995721 -9.994760 -9.989650 -9.956756 -9.946347 -9.945942 -9.203432 -9.201030 -9.200284 -7.029802 -7.027237 -7.026377 -7.015451 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5.877825 5.880055 5.895053 5.900965 5.905356 5.949301 8.686201 8.830010 8.898562 22.206299 22.502446 22.510659 22.533137 22.608716 22.630920 22.743896 41.535457 217.575458 217.736542 217.813243 137.016888 137.016876 137.016912 29.117167 15.955942 15.955324 15.955841 15.955543 15.958696 15.954864 15.954941 21.398527 21.398295 21.398401 20.478711 20.478722 20.478971 20.497914 20.498795 20.497883 20.498221 20.497769 20.498326 2.497742 1.954057 2.438375 2.795292 2.537457 1.962256 2.364615 1.705917 1.718823 1.889598 1.683848 1.455005 1.717244 1.331262 1.830699 2.087659 1.177006 1.229056 1.578552 1.946058 1.651397 1.779205 2.191789 2.290034 2.088171 2.414462 2.531981 2.347710 1.817144 1.955990 1.618457 1.742552 2.693020 2.866524 2.902165 2.003064 1.951345 1.381470 1.321663 1.386726 1.144752 1.829532 1.362053 1.254884 1.398310 1.249312 1.485391 1.421766 1.491172 1.424371 2.511440 1.460714 1.860467 1.896542 1.676061 2.164075 1.723643 1.999455 1.809532 2.020207 1.722788 2.175102 1.976607 1.991194 2.667934 2.729712 2.361681 2.090436 2.240570 2.923282 3.146549 3.121875 3.067790 2.976590 3.095604 2.880098 3.147918 2.851033 2.722868 2.854891 2.789899 3.077440 2.745498 2.963572 2.941410 3.014072 3.115867 3.056479 3.134791 2.730804 2.902099 2.757755 3.341845 3.039231 2.984192 3.857779 3.074742 5.419033 16.520514 16.520931 16.516542 16.562889 16.524258 16.581625 16.530671 16.561246 16.509535 34.810557 34.879022 34.915712 57.407037 57.395717 57.403247 57.407603 57.395587 57.394495 57.383663 105.842012 561.795458 561.970636 562.056244 1.718895859356D+03 PT443.400S Sun May 7 20:12:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O C C C C C C C H H H H H 0.060241 0.034871 0.035169 -0.255056 0.640479 -0.275901 -0.365049 -0.140219 -0.200268 -0.221315 -0.536395 0.263350 0.265693 0.225198 0.243562 0.225639 0.00000 -9.99572 -9.99476 -9.98965 -9.95676 -9.94635 -9.94594 -9.20343 -9.20103 -9.20028 -7.02980 -7.02724 -7.02638 -7.01545 -7.01449 -7.01296 -7.01234 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41.53546 217.57546 217.73654 217.81324 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72471 -100.72216 -100.72149 -18.80019 -10.00235 -9.99572 -9.99476 -9.98965 -9.95676 -9.94635 -9.94594 -9.20343 -9.20103 -9.20028 -7.02980 -7.02724 -7.02638 -7.01545 -7.01449 -7.01296 -7.01234 -7.01232 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0.14918 0.00110 0.11987 0.15430 0.09830 -0.32758 0.01329 -0.09557 -0.11007 0.05908 0.17926 -0.00965 0.03010 0.01922 0.20150 0.13281 0.01730 0.25573 -0.01289 0.42280 -0.08048 0.32245 -0.14422 -0.58987 -1.32745 -0.46624 0.62862 -0.03450 0.25070 0.60733 -0.51386 1.71331 -0.80631 1.17205 0.10295 -0.11548 0.00821 -0.47969 -0.11036 0.09130 0.00754 -0.03959 -0.05941 0.01531 -0.03698 0.00345 -0.07361 -0.03958 -0.07269 -0.05879 0.04685 -0.04348 0.00003 -0.13516 -0.12439 -0.07805 -0.00939 -0.03844 0.00878 0.01652 -0.01105 0.00981 -0.00924 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22400 0.97494 1.00976 1.09567 0.91873 1.80301 1.78175 1.80233 0.22689 0.22892 0.22762 0.93146 0.65666 0.91505 0.91823 0.55450 0.95862 0.74384 1.22401 0.97475 1.01013 1.09176 0.92474 1.78332 1.80147 1.80248 0.22875 0.22721 0.22772 0.67690 0.90940 0.91567 0.58653 0.91143 0.96937 0.74384 1.22400 0.97483 1.01000 1.09319 0.92256 1.78235 1.80240 1.80250 0.22889 0.22707 0.22771 0.66418 0.92201 0.91605 0.56598 0.92567 0.96889 1.13233 0.85941 0.94289 0.90763 1.15553 1.18258 1.09252 0.31278 0.32928 0.35235 1.17438 0.81397 0.76661 0.26060 0.84805 0.86359 0.83433 -0.13710 -0.16373 0.17613 1.17443 0.81391 0.73825 0.70473 0.92040 0.77781 0.85711 -0.00751 -0.01765 0.25458 1.17446 0.81393 0.74400 0.69386 0.78107 0.91987 0.84589 0.01042 0.04190 0.26222 1.17445 0.81396 0.74348 0.65748 0.77444 0.92875 0.84524 -0.07491 -0.01301 0.24264 1.17437 0.81411 0.75533 0.51065 0.89829 0.94483 0.77560 -0.02011 0.13577 0.22558 1.17437 0.81412 0.75409 0.52431 0.93177 0.90603 0.78065 0.09037 0.02591 0.22597 1.17439 0.81431 0.74934 0.69142 0.91818 0.91868 0.78462 0.17272 0.17314 0.11705 0.50941 0.22590 0.50936 0.22465 0.51155 0.25654 0.51267 0.24201 0.51164 0.25644 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O C C C C C C C H H H H H 0.027994 -0.009491 -0.002122 -0.267300 0.563179 -0.216069 -0.287618 -0.092526 -0.214432 -0.227591 -0.513852 0.264690 0.265993 0.231909 0.245321 0.231915 0.00000 2.30722491e-01 -4.53876465e-01 7.63269542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5864 -1.1536 1.9400 2.3321 -85.4472 -77.1430 -85.7488 6.9078 3.8083 2.4689 -2.6676 5.6367 -2.9691 6.9078 3.8083 2.4689 44.1967 -32.5718 -3.0329 11.5593 -0.1349 7.5922 12.4900 -4.0996 5.7976 6.4383 -2126.5148 -1171.4979 -140.6903 168.1453 12.9231 164.1368 -3.0113 1.2276 -0.7585 -536.3097 -390.5631 -241.8869 7.2292 5.7900 43.7317 0 -1724.4127039 6.325E-9 2.198E-4 -1.9832603,4.190749,-2.2074886,5.1357801,2.8313599,1.8355519 C01 [X(C7H5Cl3O1)] 0.2307225 -0.4538765 0.7632695 @ 0.000080899 -0.000499531 0.000036532 -0.000288398 0.000037927 -0.000006113 0.000408252 -0.000158050 0.000002941 -0.000477131 -0.000244894 -0.000321806 0.000255268 -0.000005612 -0.000058253 -0.000117787 0.000585544 -0.000067661 0.000435066 0.000054799 -0.000043968 -0.000512365 0.000228145 0.000042562 0.000004535 -0.000068627 0.000046843 -0.000042061 -0.000027301 -0.000048321 0.000251740 0.000159835 0.000574197 -0.000027174 -0.000009421 0.000005604 0.000037295 -0.000038535 0.000023660 -0.000026054 0.000000328 -0.000103024 0.000039001 0.000000319 -0.000005813 -0.000021087 -0.000014924 -0.000077378 206.43329999999992 AuxInfo=1/0/N:11,10,9,8,7,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16ClClClOC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s2s5;s3s6;s7;s8s9;s4;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000039656 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H5Cl3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.43329999999992 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16ClClClOC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s2s5;s3s6;s7;s8s9;s4;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6120.inp" -scrdir="/scratch/" chk=000039656-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 000039656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 16 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000585 0.000218 0.048075 0.019344 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.277825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 854.1284455587 144 320 144 53 53 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.43329999999992 AuxInfo=1/0/N:11,10,9,8,7,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16ClClClOC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s2s5;s3s6;s7;s8s9;s4;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 5.554489 0.000000 3.280047 6.426974 0.000000 3.016769 3.043436 5.256124 0.000000 2.777469 2.789247 4.136653 1.395074 0.000000 1.804869 4.105859 2.810311 2.449265 1.423150 0.000000 4.090837 1.813747 4.613305 2.451292 1.418055 2.434597 0.000000 2.810310 4.615815 1.811481 3.734882 2.459563 1.411072 2.802073 0.000000 4.632438 2.787359 4.096185 3.742549 2.468754 2.827729 1.406791 2.439315 0.000000 4.122890 4.102288 2.776029 4.241678 2.848963 2.450158 2.433403 1.409718 1.410624 0.000000 3.569373 3.609383 6.007627 1.482414 2.435992 3.319355 3.328282 4.588253 4.599666 5.115312 0.000000 5.725367 2.915223 4.953820 4.620490 3.454517 3.920722 2.172446 3.432900 1.093013 2.177820 5.414455 0.000000 4.980619 4.966882 2.888817 5.334213 3.941875 3.436636 3.428801 2.170333 2.179554 1.092972 6.184957 2.518070 0.000000 3.063976 4.437993 5.577548 2.137925 2.737422 3.161099 3.801164 4.397583 4.883981 5.128664 1.105485 5.784735 6.150894 0.000000 4.159922 4.221738 6.901497 2.061920 3.316995 4.195754 4.213173 5.535087 5.551501 6.106848 1.099284 6.336608 7.190313 1.806747 0.000000 4.415712 3.103299 6.429412 2.136598 2.747672 3.810934 3.183675 4.888757 4.421920 5.145044 1.105511 5.073028 6.171297 1.816489 1.807345 0.000000 C7H5Cl3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.43329999999992 AuxInfo=1/0/N:11,10,9,8,7,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16ClClClOC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s2s5;s3s6;s7;s8s9;s4;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 1.0735839 0.5131840 0.3560291 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= 3916 NPrTT= 18771 LenC2= 3501 LenP2D= 11436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.74D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 137 137 137 137 137 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1724.26075082380 -1724.26694373036 -0.006192906560 -1724.37265875792 -0.105715027560 -1724.36784516391 0.004813594008 -1724.40308521944 -0.035240055528 -1724.41238051587 -0.009295296435 -1724.41253654015 -0.000156024276 -1724.41256986108 -0.000033320932 -1724.41257301424 -0.000003153154 -1724.41267475268 -0.000101738440 -1724.41267497881 -0.000000226131 -1724.41267484529 0.000000133516 -1724.41267505068 -0.000000205384 -1724.41267505331 -0.000000002638 -1724.41267505410 -0.000000000783 -1724.41267505413 -0.000000000030 -1724.41267505416 -0.000000000035 -1724.41267505 17 1.718896128040e+03 -5.790344123605e+03 1.492906874953e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109010. IVT= 82750 IEndB= 82750 NGot= 939524096 MDV= 884939327 LenX= 884939327 LenY= 884918150 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= 10440 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56031346. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.46D-15 1.96D-09 XBig12= 2.96D+02 1.06D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.46D-15 1.96D-09 XBig12= 4.66D+01 1.24D+00. 48 vectors produced by pass 2 Test12= 9.46D-15 1.96D-09 XBig12= 4.77D-01 9.04D-02. 48 vectors produced by pass 3 Test12= 9.46D-15 1.96D-09 XBig12= 8.54D-04 3.98D-03. 46 vectors produced by pass 4 Test12= 9.46D-15 1.96D-09 XBig12= 4.11D-07 6.87D-05. 8 vectors produced by pass 5 Test12= 9.46D-15 1.96D-09 XBig12= 4.80D-11 8.19D-07. 2 vectors produced by pass 6 Test12= 9.46D-15 1.96D-09 XBig12= 6.40D-15 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 248 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.038 -1.143 120.187 -0.964 -2.788 46.156 284.447 -8.829 228.405 -6.532 -13.481 69.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT468.600S Sun May 7 20:14:50 2017 -100.72470 -100.72215 -100.72148 -18.80019 -10.00234 -9.99572 -9.99476 -9.98964 -9.95676 -9.94634 -9.94593 -9.20343 -9.20102 -9.20027 -7.02980 -7.02723 -7.02637 -7.01545 -7.01449 -7.01295 -7.01234 -7.01231 -7.01164 -0.98180 -0.84914 -0.81483 -0.79263 -0.76394 -0.70693 -0.67673 -0.64526 -0.57625 -0.56188 -0.48899 -0.47639 -0.45917 -0.42621 -0.42367 -0.41179 -0.40412 -0.38216 -0.37505 -0.36379 -0.33875 -0.32289 -0.30779 -0.29437 -0.28447 -0.28346 -0.27594 -0.24389 -0.23991 -0.23096 -0.07260 -0.06943 -0.06655 -0.02848 0.00923 0.03374 0.06522 0.10563 0.11171 0.13178 0.15251 0.15464 0.16632 0.18660 0.20134 0.20498 0.22772 0.24276 0.25740 0.26013 0.29730 0.32053 0.32561 0.33148 0.34584 0.35931 0.36343 0.36751 0.37800 0.39092 0.40025 0.40847 0.42953 0.45342 0.49121 0.50299 0.50968 0.51692 0.56499 0.57982 0.62571 0.63879 0.64575 0.66544 0.68327 0.69324 0.70650 0.73718 0.75320 0.79725 0.82100 0.85564 0.86545 0.88733 0.92121 0.92904 0.95711 0.99377 1.01048 1.07012 1.07370 1.08871 1.13944 1.14364 1.17068 1.21062 1.37008 1.71053 5.84429 5.84690 5.86527 5.87783 5.88005 5.89506 5.90094 5.90535 5.94929 8.68621 8.83002 8.89856 22.20631 22.50245 22.51066 22.53315 22.60872 22.63093 22.74390 41.53546 217.57547 217.73655 217.81325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O C C C C C C C H H H H H 0.028030 -0.009509 -0.002151 -0.267342 0.563389 -0.216255 -0.287646 -0.092468 -0.214441 -0.227579 -0.513814 0.264692 0.265990 0.231901 0.245311 0.231891 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl O C C C C C C C 0.028030 -0.009509 -0.002151 -0.267342 0.563389 -0.216255 -0.287646 -0.092468 0.050251 0.038410 0.195290 0.00000 3.42083345e-01 -3.73934974e-01 7.64783767e-01 1.51037860e+02 -1.14251631e+00 1.20186902e+02 -9.63657465e-01 -2.78774467e+00 4.61561487e+01 -9.3039 -4.7311 -0.0014 -0.0007 0.0024 6.7962 38.4108 75.4378 94.0182 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 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 38.2401 75.4190 94.0177 145.0013 168.3253 188.0111 195.0846 260.7799 281.3030 314.5387 327.7781 385.6530 464.1849 519.5405 545.1140 587.2190 594.8198 741.6239 755.0970 797.4431 816.9387 932.8811 958.3716 1053.3599 1107.2313 1124.6403 1150.6632 1165.9399 1220.4409 1338.4458 1366.2293 1412.5965 1443.7226 1463.5571 1465.1182 1550.5794 1569.3065 2978.4961 3075.8975 3136.1026 3168.8333 3187.1774 2.9298 6.7054 10.6959 1.0645 4.6866 23.7136 15.7854 10.1146 7.5132 25.9974 5.8494 9.2733 6.4015 4.7491 7.3637 10.2880 5.1786 8.6732 9.0637 1.3350 7.4462 1.3312 9.6208 8.6045 1.2316 1.8043 1.3396 1.8073 2.8003 8.7592 4.3751 2.2275 1.3700 1.0527 1.0530 7.5889 8.4608 1.0306 1.1056 1.1018 1.0886 1.0977 0.0025 0.0225 0.0557 0.0132 0.0782 0.4939 0.3540 0.4053 0.3503 1.5154 0.3703 0.8126 0.8127 0.7553 1.2892 2.0902 1.0795 2.8106 3.0448 0.5002 2.9280 0.6826 5.2063 5.6251 0.8896 1.3445 1.0450 1.4476 2.4574 9.2452 4.8116 2.6188 1.6824 1.3286 1.3318 10.7502 12.2765 5.3870 6.1632 6.3848 6.4406 6.5697 5.9337 1.3640 0.6993 0.2142 5.5906 0.3715 0.6115 2.2347 1.2936 0.0707 5.3729 0.3393 7.4413 3.0542 4.3450 31.6032 6.7927 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