Gaussian 09 GINC-KIMIK2031 CBGUSER 000282601 EM64L-G09RevD.01 30-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 241.0517999999999 0 1 AuxInfo=1/0/N:13,15,8,11,16,12,9,14,4,6,5,7,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:23ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s3s5;s4;s5;s1s3s6;s6;s7;s8;s2s9;s11s13;s12s14;s8;s9;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31305.inp" -scrdir="/scratch/" chk=000282601.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 000282601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 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 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 11 11 12 12 13 13 14 15 16 10 14 7 10 5 6 8 7 9 10 11 12 13 17 14 18 15 19 16 20 15 21 16 22 23 1.7291 1.7244 1.4081 1.3103 1.458 1.4188 1.4176 1.4201 1.4167 1.4574 1.4147 1.4226 1.3833 1.0912 1.3819 1.0918 1.3838 1.0919 1.38 1.0935 1.412 1.0908 1.4131 1.0899 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 4 4 7 4 4 10 3 3 5 4 4 13 5 5 14 1 1 3 6 6 15 7 7 16 8 8 15 2 2 9 11 11 13 12 12 14 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 10 6 8 8 7 9 9 10 11 11 5 12 12 13 17 17 14 18 18 3 6 6 15 19 19 16 20 20 15 21 21 9 16 16 13 22 22 14 23 23 118.4582 119.0297 122.1691 118.8013 118.5789 122.9135 118.5076 116.7193 119.9619 123.3187 121.8194 117.3181 120.8625 120.5138 119.288 120.1982 119.2987 119.9246 120.7767 116.9862 117.6193 125.3945 120.111 120.078 119.811 119.7687 118.7054 121.526 120.4048 120.2862 119.309 119.2063 118.2151 122.5786 120.2072 120.3712 119.4215 118.9839 121.1341 119.8819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 11 11 4 4 10 10 3 3 5 5 4 4 17 17 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 2 2 9 9 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 10 10 5 5 5 5 6 6 6 6 8 8 8 8 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 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 5 12 1 6 7 9 7 9 10 11 10 11 13 17 13 17 3 12 3 12 14 18 14 18 1 3 1 3 15 19 15 19 16 20 16 20 15 21 15 21 2 16 2 16 13 22 13 22 14 23 14 23 11 22 11 22 12 23 12 23 0.0058 -179.9978 -179.9792 0.0121 0.0183 -179.9819 -179.977 0.0229 -0.0023 -179.9947 179.9931 0.0007 179.9978 -0.0147 0.0025 179.99 -0.0207 179.983 179.9794 -0.0169 -179.9887 0.0067 0.0111 -179.9935 179.9775 -0.0138 -0.0303 179.9784 -0.0033 -179.9927 -179.9953 0.0154 -179.9873 0.0163 0.0092 -179.9872 -0.003 179.9931 -179.9904 0.0058 -179.9996 0.0023 0.005 -179.9931 0.0029 -179.9958 179.9922 -0.0064 0.0043 -179.9937 -179.9994 0.0026 0.0003 179.999 -179.9959 0.0028 179.9917 -0.0104 -0.0102 179.9878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35335 LenC2= 6263 LenP2D= 20917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.91D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01549 0.01575 0.01685 0.01727 0.01751 0.01789 0.01835 0.01995 0.02007 0.02012 0.02020 0.02088 0.02091 0.02114 0.02122 0.02138 0.02152 0.02175 0.02207 0.02228 0.13646 0.16000 0.16000 0.16000 0.16002 0.16006 0.16084 0.16502 0.22004 0.22525 0.22652 0.24034 0.24533 0.24676 0.25000 0.25001 0.25107 0.25283 0.26979 0.33174 0.34415 0.34591 0.34642 0.34668 0.34721 0.34747 0.34833 0.35600 0.37435 0.38420 0.39420 0.40375 0.40617 0.42208 0.42859 0.43188 0.43553 0.45239 0.46955 0.47435 0.48123 0.50122 0.61675 RFO step: Lambda=-5.29002556D-06. 1 2 0.00085296 0.00000055 0.00000033 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.48154 3.44725 2.64587 2.46893 2.76622 2.73202 2.69538 2.72300 2.69298 2.74590 2.69325 2.69173 2.64868 2.06766 2.64071 2.06521 2.64666 2.06698 2.64586 2.06629 2.69001 2.06983 2.68161 2.06911 2.06602 2.07227 2.07123 2.15142 2.06053 2.06048 2.15734 2.06537 2.03172 2.09644 2.15502 2.13063 2.05166 2.10089 2.11338 2.09364 2.07616 2.08785 2.11501 2.08032 2.02469 2.05846 2.20003 2.10118 2.07371 2.10829 2.10657 2.05687 2.11974 2.10218 2.09013 2.09088 2.07549 2.06685 2.14085 2.09265 2.09669 2.09384 2.06484 2.11705 2.10130 -0.00003 3.14158 3.14153 -0.00003 -0.00004 3.14155 3.14152 -0.00007 -0.00001 3.14156 -3.14157 0.00000 -3.14155 0.00005 0.00001 -3.14157 0.00006 -3.14155 -3.14153 0.00005 3.14157 -0.00001 -0.00002 3.14158 -3.14151 0.00004 0.00011 -3.14152 -0.00001 3.14158 3.14156 -0.00004 3.14154 -0.00005 -0.00004 3.14156 -0.00001 3.14158 3.14157 -0.00002 3.14157 -0.00001 -0.00003 3.14157 0.00001 -3.14158 -3.14158 0.00002 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 -3.14156 0.00004 0.00003 -3.14157 0.00042 -0.00064 0.00048 -0.00091 -0.00009 -0.00014 -0.00004 -0.00031 0.00019 0.00013 -0.00031 -0.00037 -0.00019 -0.00001 -0.00023 -0.00006 -0.00013 0.00000 0.00002 0.00002 -0.00008 -0.00004 -0.00008 -0.00003 -0.00008 0.00011 0.00010 -0.00022 0.00012 0.00010 -0.00011 0.00001 -0.00026 -0.00001 0.00027 -0.00028 0.00004 0.00025 -0.00014 0.00001 0.00013 -0.00023 0.00000 0.00024 0.00019 -0.00043 0.00024 -0.00005 0.00005 0.00000 -0.00019 0.00012 0.00007 -0.00001 0.00004 -0.00004 -0.00010 -0.00005 0.00015 0.00009 0.00000 -0.00008 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00204 0.00114 0.00001 -0.00045 0.00001 0.00021 -0.00017 0.00019 -0.00005 -0.00050 -0.00014 -0.00009 -0.00007 -0.00003 -0.00023 -0.00011 -0.00011 -0.00005 0.00007 0.00002 -0.00022 -0.00004 -0.00047 -0.00006 -0.00012 0.00003 0.00012 0.00006 -0.00018 0.00013 -0.00004 -0.00009 -0.00051 0.00010 0.00041 -0.00041 0.00035 0.00006 0.00006 0.00009 -0.00015 -0.00034 0.00030 0.00004 -0.00032 -0.00033 0.00065 -0.00005 -0.00018 0.00023 0.00009 0.00000 -0.00009 0.00007 -0.00015 0.00007 -0.00050 -0.00024 0.00074 0.00000 -0.00004 0.00004 -0.00046 0.00013 0.00034 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00066 -0.00226 0.00110 -0.00127 -0.00020 -0.00034 0.00007 -0.00075 0.00054 0.00058 -0.00063 -0.00087 -0.00026 0.00001 -0.00027 -0.00010 -0.00015 0.00005 0.00008 0.00006 0.00001 -0.00006 0.00013 -0.00003 -0.00015 0.00030 0.00042 -0.00101 0.00059 0.00046 -0.00054 0.00008 -0.00082 -0.00009 0.00091 -0.00085 -0.00012 0.00097 -0.00059 -0.00014 0.00073 -0.00076 -0.00041 0.00117 0.00103 -0.00152 0.00049 -0.00025 0.00036 -0.00011 -0.00094 0.00058 0.00036 -0.00003 0.00032 -0.00028 -0.00018 -0.00007 0.00025 0.00037 0.00007 -0.00044 0.00040 -0.00041 0.00000 0.00003 0.00002 0.00007 -0.00001 0.00002 0.00002 0.00005 0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00004 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00009 -0.00001 -0.00011 -0.00003 0.00002 0.00000 0.00004 0.00002 0.00004 0.00004 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00270 -0.00112 0.00110 -0.00172 -0.00019 -0.00014 -0.00010 -0.00056 0.00048 0.00009 -0.00077 -0.00096 -0.00033 -0.00002 -0.00050 -0.00021 -0.00026 0.00000 0.00015 0.00008 -0.00021 -0.00010 -0.00034 -0.00010 -0.00027 0.00033 0.00054 -0.00095 0.00041 0.00059 -0.00058 -0.00001 -0.00133 0.00001 0.00132 -0.00127 0.00024 0.00103 -0.00053 -0.00005 0.00058 -0.00110 -0.00011 0.00121 0.00072 -0.00185 0.00113 -0.00029 0.00018 0.00012 -0.00085 0.00058 0.00027 0.00004 0.00017 -0.00021 -0.00068 -0.00032 0.00099 0.00037 0.00003 -0.00040 -0.00006 -0.00028 0.00034 0.00003 0.00002 0.00006 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00004 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00008 0.00000 -0.00009 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 3.48423 3.44613 2.64698 2.46721 2.76603 2.73188 2.69528 2.72244 2.69346 2.74599 2.69248 2.69076 2.64835 2.06764 2.64021 2.06500 2.64640 2.06698 2.64601 2.06636 2.68980 2.06972 2.68127 2.06901 2.06574 2.07260 2.07177 2.15048 2.06094 2.06107 2.15676 2.06536 2.03040 2.09645 2.15634 2.12937 2.05190 2.10192 2.11285 2.09360 2.07674 2.08675 2.11490 2.08153 2.02541 2.05661 2.20117 2.10089 2.07388 2.10841 2.10572 2.05745 2.12001 2.10222 2.09030 2.09067 2.07481 2.06654 2.14184 2.09302 2.09673 2.09344 2.06478 2.11677 2.10163 0.00000 -3.14159 3.14159 -0.00004 -0.00003 3.14157 3.14156 -0.00003 -0.00001 3.14158 -3.14159 -0.00001 -3.14158 0.00001 0.00001 -3.14159 0.00003 -3.14157 -3.14156 0.00002 3.14158 -0.00001 -0.00001 3.14158 -3.14159 0.00004 0.00002 -3.14154 0.00000 3.14159 3.14159 -0.00001 3.14157 -0.00002 -0.00002 3.14158 0.00000 3.14159 -3.14159 0.00000 3.14158 0.00000 -0.00001 3.14159 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14158 0.00001 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000913 0.000158 0.003805 0.000853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.727488e-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 1 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 11 11 12 12 13 13 14 15 16 10 14 7 10 5 6 8 7 9 10 11 12 13 17 14 18 15 19 16 20 15 21 16 22 23 1.8424 1.8242 1.4001 1.3065 1.4638 1.4457 1.4263 1.441 1.4251 1.4531 1.4252 1.4244 1.4016 1.0942 1.3974 1.0929 1.4006 1.0938 1.4001 1.0934 1.4235 1.0953 1.419 1.0949 1.0933 -DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001 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 7 5 5 6 4 4 7 4 4 10 3 3 5 4 4 13 5 5 14 1 1 3 6 6 15 7 7 16 8 8 15 2 2 9 11 11 13 12 12 14 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 10 6 8 8 7 9 9 10 11 11 5 12 12 13 17 17 14 18 18 3 6 6 15 19 19 16 20 20 15 21 21 9 16 16 13 22 22 14 23 23 118.7322 118.6729 123.2674 118.0597 118.0567 123.6063 118.3369 116.4093 120.1173 123.4734 122.0763 117.5516 120.3721 121.0876 119.957 118.9554 119.6252 121.1812 119.1936 116.0062 117.9412 126.0526 120.3889 118.8147 120.7964 120.6977 117.8501 121.4522 120.4462 119.7554 119.7984 118.9167 118.4219 122.6615 119.9002 120.1316 119.9681 118.3066 121.298 120.3954 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-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 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 10 10 7 7 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 11 11 4 4 10 10 3 3 5 5 4 4 17 17 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 2 2 9 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 10 10 5 5 5 5 6 6 6 6 8 8 8 8 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 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 5 12 1 6 7 9 7 9 10 11 10 11 13 17 13 17 3 12 3 12 14 18 14 18 1 3 1 3 15 19 15 19 16 20 16 20 15 21 15 21 2 16 2 16 13 22 13 22 14 23 14 23 11 22 11 22 12 23 12 -0.0017 -180.0008 179.9963 -0.0015 -0.0024 179.9975 179.9959 -0.0042 -0.0004 179.998 -179.9988 -0.0003 -179.9976 0.0031 0.0007 -179.9986 0.0036 -179.9973 -179.9963 0.0028 179.9988 -0.0007 -0.0014 179.9992 -179.9952 0.0026 0.0063 -179.9959 -0.0004 179.9995 179.9979 -0.0021 179.997 -0.0029 -0.0021 179.998 -0.0004 179.9996 -180.0011 -0.0011 179.9987 -0.0008 -0.0018 179.9987 0.0008 -179.9991 -179.9992 0.0009 0.0 179.9999 179.9999 -0.0002 -0.0004 179.9995 -180.0003 -0.0004 -179.998 0.0021 0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.0517999999999 AuxInfo=1/0/N:13,15,8,11,16,12,9,14,4,6,5,7,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:23ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s3s5;s4;s5;s1s3s6;s6;s7;s8;s2s9;s11s13;s12s14;s8;s9;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.356409 0.000000 2.600525 5.902223 0.000000 4.028508 5.209118 2.861219 0.000000 4.510819 4.002201 2.471456 1.457982 0.000000 2.729545 6.460019 2.460297 1.418819 2.479193 0.000000 3.920654 4.495362 1.408078 2.474563 1.420138 2.825838 0.000000 5.170554 5.465983 4.278270 1.417577 2.517151 2.441422 3.788431 0.000000 5.924070 2.684903 3.744124 2.525346 1.416682 3.795900 2.438079 2.982533 0.000000 1.729093 6.664223 1.310276 2.448802 2.781745 1.457431 2.336200 3.751458 4.195610 0.000000 3.056215 7.661841 3.744922 2.453434 3.778541 1.414705 4.240381 2.808357 4.977181 2.527966 0.000000 5.010605 3.978390 2.417685 3.790141 2.472540 4.247803 1.422631 4.987555 2.826167 3.612158 5.661993 0.000000 5.332186 6.822415 5.098845 2.431961 3.777959 2.803974 4.905935 1.383318 4.365353 4.259969 2.423827 6.206311 0.000000 6.643414 1.724420 4.178286 3.771526 2.415071 4.892726 2.771044 4.362729 1.381868 4.965948 6.180600 2.406442 5.744664 0.000000 4.438396 7.813835 4.884949 2.817714 4.275328 2.425002 5.090059 2.425787 5.201147 3.781163 1.383825 6.492247 1.412008 6.531029 0.000000 6.281824 2.697131 3.685335 4.293277 2.836373 5.101110 2.424394 5.219315 2.451373 4.758338 6.493176 1.379981 6.557637 1.413079 7.108037 0.000000 6.145128 4.791044 4.923639 2.171090 2.742228 3.429419 4.149509 1.091183 2.645097 4.618223 3.899537 5.135007 2.150055 3.982884 3.416886 5.072264 0.000000 6.588514 2.839207 4.641031 2.767544 2.177684 4.173090 3.432154 2.663411 1.091824 4.875157 5.139340 3.917886 3.994222 2.155385 5.067303 3.439403 1.962705 0.000000 2.623039 8.616263 4.084531 3.443642 4.654832 2.177653 4.869782 3.900282 5.937139 2.775980 1.091949 6.260666 3.413697 7.069497 2.147033 7.232495 4.991455 6.181653 0.000000 5.020773 4.859753 2.610419 4.645166 3.450657 4.847325 2.171151 5.930656 3.919302 3.916990 6.232362 1.093473 7.076907 3.413498 7.207632 2.162884 6.167271 5.011097 6.680556 0.000000 6.387328 7.271074 6.167847 3.423304 4.664802 3.894726 5.886301 2.150695 5.022989 5.350794 3.404631 7.130519 1.090833 6.397530 2.166025 7.349049 2.482303 4.444571 4.303681 8.048797 0.000000 5.043553 8.851531 5.854180 3.907527 5.365222 3.417230 6.153434 3.405771 6.266371 4.674521 2.151284 7.563219 2.166483 7.607471 1.089912 8.197768 4.307075 6.068893 2.477748 8.248545 2.481392 0.000000 7.167597 2.830724 4.572665 5.384487 3.927298 6.167735 3.424932 6.284171 3.427761 5.729675 7.567505 2.156996 7.633373 2.173558 8.199318 1.091312 6.072323 4.323369 8.279011 2.515998 8.400365 9.289024 0.000000 0.7721329 0.2749026 0.2027260 -9.95863 -9.94514 -9.94425 -9.94154 -9.92925 -9.92881 -9.92852 -9.92740 -9.92685 -9.92589 -9.92407 -9.19759 -9.19474 -7.02287 -7.01987 -7.00955 -7.00885 -7.00711 -7.00579 -0.90420 -0.84292 -0.81225 -0.81040 -0.77018 -0.73623 -0.71291 -0.68965 -0.67479 -0.60389 -0.59721 -0.57438 -0.55384 -0.51597 -0.50237 -0.46967 -0.45520 -0.44816 -0.42314 -0.41887 -0.40716 -0.40587 -0.40500 -0.39832 -0.36812 -0.36040 -0.35108 -0.34643 -0.33472 -0.32336 -0.32154 -0.28153 -0.28121 -0.27996 -0.27278 -0.25607 -0.23171 -0.22895 -0.21636 -0.09693 -0.08637 -0.05350 -0.02505 0.00655 0.01202 0.01980 0.06993 0.07991 0.10031 0.11407 0.12400 0.13407 0.13825 0.14021 0.14923 0.16761 0.18227 0.19587 0.20109 0.20810 0.21803 0.23042 0.23650 0.24901 0.25515 0.26639 0.26768 0.27700 0.27928 0.28393 0.29989 0.30461 0.32051 0.32887 0.34166 0.34769 0.35405 0.35822 0.35984 0.36114 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2.502738 0.000000 4.010534 4.624487 1.400136 2.490645 1.440951 2.835238 0.000000 5.292591 5.605030 4.299856 1.426334 2.543192 2.462623 3.823863 0.000000 6.056110 2.783109 3.760556 2.546127 1.425065 3.835221 2.460999 3.034989 0.000000 1.842350 6.787139 1.306503 2.463788 2.794424 1.453070 2.329391 3.766704 4.215477 0.000000 3.133277 7.813705 3.753516 2.487787 3.812328 1.425207 4.260116 2.831904 5.031093 2.535165 0.000000 5.087540 4.093715 2.415423 3.804536 2.486120 4.258907 1.424401 5.025683 2.837677 3.608480 5.683282 0.000000 5.443898 6.979640 5.128222 2.462423 3.820655 2.831120 4.951206 1.401623 4.435848 4.282713 2.444491 6.255451 0.000000 6.770677 1.824207 4.199448 3.805986 2.439743 4.939591 2.800305 4.430208 1.397406 4.991067 6.242425 2.420403 5.829836 0.000000 4.530196 7.978354 4.911793 2.859439 4.322484 2.451992 5.130897 2.452127 5.272830 3.804263 1.400553 6.535818 1.423492 6.614319 0.000000 6.392078 2.793851 3.707524 4.330417 2.868013 5.143257 2.454699 5.284773 2.471189 4.781709 6.547714 1.400130 6.638076 1.419048 7.184900 0.000000 6.282406 4.947607 4.967608 2.188655 2.789360 3.461538 4.213172 1.094156 2.725346 4.649044 3.925834 5.205356 2.155606 4.081466 3.436424 5.169264 0.000000 6.750790 2.885038 4.674000 2.815470 2.199507 4.244468 3.465425 2.751082 1.092860 4.920099 5.230964 3.929884 4.103097 2.153341 5.178130 3.447734 2.076546 0.000000 2.647270 8.756240 4.071024 3.471313 4.676214 2.174928 4.867543 3.925629 5.978632 2.765496 1.093798 6.258089 3.442997 7.114321 2.174073 7.265302 5.019611 6.264805 0.000000 5.063079 4.973805 2.597391 4.653308 3.461168 4.844380 2.163261 5.960462 3.930622 3.900732 6.237115 1.093431 7.114449 3.427854 7.236238 2.180278 6.231232 5.023073 6.657543 0.000000 6.503106 7.420417 6.200057 3.451196 4.705404 3.926421 5.933566 2.165198 5.091921 5.377915 3.434084 7.181892 1.095305 6.483332 2.185330 7.430628 2.474942 4.550687 4.346807 8.089786 0.000000 5.116536 9.024170 5.880967 3.954322 5.417405 3.445531 6.196074 3.440661 6.345929 4.698397 2.167951 7.608791 2.186849 7.698205 1.094926 8.279232 4.333207 6.190833 2.510216 8.276923 2.514739 0.000000 7.265632 2.916429 4.592415 5.423690 3.961071 6.208870 3.453351 6.354590 3.453279 5.750296 7.621097 2.178545 7.718401 2.186072 8.277908 1.093289 6.177369 4.334444 8.308349 2.538621 8.488286 9.372115 0.000000 0.7524024 0.2640897 0.1954779 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= 182 182 182 182 182 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 7021 NPrTT= 35335 LenC2= 6245 LenP2D= 20765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.10D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 181 182 182 182 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1473.32124242371 -1473.33396144222 -0.012719018511 -1473.47481851577 -0.140857073546 -1473.49090031460 -0.016081798830 -1473.55038476043 -0.059484445830 -1473.55192676553 -0.001542005100 -1473.55219773685 -0.000270971324 -1473.55225638420 -0.000058647353 -1473.55226425214 -0.000007867931 -1473.55224552368 0.000018728452 -1473.55224547818 0.000000045506 -1473.55224559032 -0.000000112145 -1473.55224576505 -0.000000174728 -1473.55224578982 -0.000000024771 -1473.55224579060 -0.000000000778 -1473.55224579070 -0.000000000104 -1473.55224579073 -0.000000000027 -1473.55224579070 0.000000000034 -1473.55224579 18 1.468931861734e+03 -5.818107035869e+03 1.702623259898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.25223829e-01 -1.12174596e+00 -2.90120849e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.031650209 0.032709603 0.000011247 -0.035805195 -0.028804230 0.000008231 -0.008152663 -0.001564472 -0.000002849 -0.011555118 -0.004783242 -0.000005508 0.002481501 -0.006357092 0.000005980 0.001088937 0.012111313 -0.000013833 0.006850509 0.015925257 -0.000001732 -0.010305362 -0.001023014 0.000020830 0.010823082 -0.003426616 -0.000007624 -0.023693284 -0.027090651 -0.000002892 0.006228213 0.009036001 0.000017109 0.009821163 0.009368480 -0.000005790 0.006404283 -0.010735257 -0.000000281 0.015501022 0.017432364 -0.000007166 0.008604520 -0.007311448 -0.000003535 -0.010428761 -0.000670664 -0.000003723 0.000673515 -0.002543313 -0.000009475 -0.003308891 -0.000550219 0.000002408 -0.000288253 0.001860069 -0.000006400 0.001498448 -0.000098756 0.000004733 0.000170241 -0.003137849 -0.000003207 0.003488298 -0.000534124 -0.000000751 -0.001746414 0.000187860 0.000004227 0.035805195 0.010581796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1473.56314847164 -1473.56326162722 -0.000113155585 -1473.56323787736 0.000023749859 -1473.56327319798 -0.000035320620 -1473.56327462983 -0.000001431848 -1473.56327476235 -0.000000132524 -1473.56327478885 -0.000000026491 -1473.56327479104 -0.000000002198 -1473.56327479147 -0.000000000426 -1473.56327479152 -0.000000000051 -1473.56327479153 -0.000000000014 -1473.56327479 11 1.468189603115e+03 -5.780954349759e+03 1.684464688766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714936 -100.706483 -14.024406 -10.009183 -9.984838 -9.967312 -9.954266 -9.952739 -9.951003 -9.937945 -9.937076 -9.935714 -9.934209 -9.932944 -9.932545 -9.931151 -9.193911 -9.185480 -7.019700 -7.010991 -7.005974 -7.005548 -6.997982 -6.997052 -0.905880 -0.825301 -0.809166 -0.787633 -0.759631 -0.736268 -0.712454 -0.690528 -0.680166 -0.606251 -0.599384 -0.577813 -0.554596 -0.516460 -0.503821 -0.468137 -0.457740 -0.444630 -0.421782 -0.419592 -0.407539 -0.406096 -0.405374 -0.392643 -0.360697 -0.360371 -0.353630 -0.344657 -0.338343 -0.325484 -0.312845 -0.282845 -0.280557 -0.274199 -0.271459 -0.257969 -0.235546 -0.234095 -0.222102 -0.103874 -0.092933 -0.059270 -0.031052 -0.027801 -0.023791 0.000239 0.060625 0.076027 0.094901 0.110428 0.120247 0.127520 0.129258 0.136763 0.143435 0.163598 0.178014 0.189267 0.193902 0.202337 0.214197 0.228613 0.234968 0.242648 0.248439 0.259056 0.264680 0.271998 0.277866 0.282091 0.298557 0.299336 0.314454 0.326237 0.336267 0.341588 0.345638 0.354308 0.354956 0.357518 0.359575 0.372335 0.375939 0.380949 0.382848 0.390508 0.399287 0.412480 0.417429 0.425070 0.442106 0.445820 0.454896 0.459881 0.509688 0.510580 0.518714 0.519455 0.523648 0.546993 0.567416 0.587322 0.598503 0.611489 0.618761 0.642886 0.646716 0.669550 0.675314 0.681454 0.682192 0.693267 0.714280 0.717520 0.762093 0.780661 0.813665 0.826634 0.845675 0.883331 0.908844 0.928815 0.940460 0.950185 0.974360 0.984726 0.998994 1.013926 1.032165 1.102744 1.107876 1.142724 1.153512 1.183768 1.192879 1.205506 1.242219 1.263549 1.371011 1.414461 1.465889 1.480720 5.863404 5.876701 5.896869 5.900417 5.912432 5.933698 8.804320 8.860914 22.222697 22.420905 22.476897 22.540681 22.559032 22.567805 22.612535 22.643962 22.665006 22.687303 22.721904 22.744867 22.775663 31.537494 217.707260 217.768731 137.016879 137.016793 22.044521 15.955085 15.956006 15.953845 15.953541 15.953039 15.952800 15.953162 15.954606 15.955324 15.954107 15.953980 15.955580 15.954016 21.398166 21.398158 20.479115 20.479354 20.497569 20.497683 20.497004 20.497679 1.876713 1.895699 1.570159 2.439437 2.553077 1.635148 1.786239 1.771171 2.109070 1.541713 1.666658 1.834809 1.507187 1.267207 1.548773 1.422187 1.560786 1.615059 1.441335 1.412165 1.281977 1.034135 1.388498 1.919656 1.147325 1.725786 1.495509 1.159136 1.504648 1.588152 1.676054 1.207298 2.390765 2.390212 2.151381 1.421111 2.016646 1.248730 1.665180 1.645504 1.405353 1.526804 1.532639 2.672061 2.859180 1.842736 1.737446 1.337196 1.350370 1.194098 1.209981 2.043732 1.269536 1.369315 1.422891 1.275348 1.393482 1.538032 1.440524 1.282727 1.554796 1.267549 1.271615 1.348953 1.438225 1.468010 1.294309 1.826929 1.350150 1.967232 1.319078 1.680380 1.541319 1.422539 1.963730 2.020270 1.786389 2.100632 1.456959 1.487775 1.686542 2.189323 1.502377 2.038781 1.851064 2.314669 1.858460 1.490947 2.085379 2.295023 2.204901 1.496666 1.579810 2.574045 1.559105 2.653223 1.632544 2.519529 2.703449 2.444843 2.444368 2.788319 2.359672 2.899344 2.875873 2.851026 2.567358 2.445460 2.690817 2.936893 3.055751 2.737463 2.642926 2.694351 2.775491 2.597840 2.616380 2.464320 2.453056 2.650910 2.827087 3.015380 2.966241 2.907473 2.882042 2.880001 2.855190 2.832862 2.858221 3.067436 3.136104 3.042002 2.751934 3.281116 3.165735 2.916709 3.185085 2.869734 2.890333 2.946510 3.425707 3.666462 16.518638 16.518413 16.520101 16.574295 16.572335 16.518644 34.864273 34.886155 57.411639 57.405443 57.409756 57.403561 57.400763 57.411237 57.405351 57.402621 57.399281 57.399513 57.399067 57.384296 57.378672 80.067148 561.930121 561.989956 1.468189603115D+03 PT721.600S 2018-03-30T22:13:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl N C C C C C C C C C C C C C H H H H H H H 0.034347 -0.003159 0.066915 0.308276 0.347257 0.402036 -0.083486 -0.359526 -0.301345 -0.564311 -0.364795 -0.295922 -0.253673 -0.219811 -0.231533 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77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 0.74385 1.22399 0.97502 1.00957 1.09326 0.91305 1.79304 1.79250 1.80166 0.22802 0.22811 0.22787 0.79936 0.79269 0.90406 0.76868 0.76499 0.96916 0.74384 1.22402 0.97470 1.01018 1.08893 0.92954 1.79010 1.79495 1.80241 0.22826 0.22787 0.22788 0.76278 0.82445 0.91310 0.71712 0.81123 0.97889 1.15967 0.83035 0.88042 0.74091 0.94337 1.14959 0.85656 -0.15736 0.24375 0.27485 1.17435 0.81376 0.75326 0.46263 0.90777 0.92377 0.76953 -0.19525 -0.13288 0.21553 1.17432 0.81376 0.75178 0.45248 0.91503 0.91551 0.78298 -0.15646 -0.20296 0.22060 1.17432 0.81382 0.75040 0.45010 0.93263 0.88714 0.79678 -0.19363 -0.26979 0.21668 1.17435 0.81386 0.76175 0.40406 0.89777 0.88732 0.80299 -0.00070 0.11879 0.22202 1.17435 0.81400 0.75112 0.55392 0.93835 0.92084 0.76129 0.10939 0.09765 0.23824 1.17431 0.81397 0.74659 0.55647 0.90002 0.95102 0.78349 -0.03904 0.19288 0.22787 1.17443 0.81391 0.74549 0.72659 0.86070 0.85394 0.80639 0.17679 0.15870 0.23425 1.17439 0.81397 0.75414 0.57354 0.92519 0.94475 0.74076 0.10231 0.11716 0.23010 1.17440 0.81400 0.75723 0.54585 0.90886 0.95582 0.74432 0.01985 0.14892 0.22424 1.17443 0.81409 0.75685 0.53818 0.91740 0.94465 0.73753 -0.01242 0.13585 0.23593 1.17450 0.81390 0.74644 0.68724 0.83557 0.87349 0.82132 -0.03317 -0.01536 0.25078 1.17441 0.81413 0.75627 0.53904 0.94180 0.91739 0.74661 0.12940 -0.02566 0.23796 1.17438 0.81407 0.75337 0.55225 0.95685 0.89346 0.76610 0.14470 -0.04772 0.22926 0.51741 0.25135 0.51325 0.23776 0.51008 0.22950 0.51036 0.21528 0.51484 0.24854 0.51450 0.24673 0.51052 0.22551 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl N C C C C C C C C C C C C C H H H H H H H -0.028898 -0.050219 0.077894 0.307528 0.332969 0.441546 -0.082208 -0.359158 -0.307591 -0.551178 -0.376322 -0.293492 -0.242476 -0.154703 -0.231349 -0.236708 0.231240 0.248983 0.260421 0.274357 0.236626 0.238769 0.263970 0.00000 4.14540807e-01 -1.19735021e+00 1.11331567e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0537 -3.0434 0.0003 3.2206 -98.4969 -104.5702 -109.7911 -12.8827 0.0002 0.0002 5.7892 -0.2841 -5.5051 -12.8827 0.0002 0.0002 85.2635 -68.7103 0.0351 8.8792 4.6417 0.0166 10.3376 -2.9680 0.0134 -0.0004 -4304.9227 -1966.1559 -119.9123 -500.1679 -0.0637 -408.0085 0.0103 -0.0699 0.0081 -1028.9877 -814.8487 -372.8900 -0.0044 -0.0185 -94.4514 0 -1473.5632748 4.31E-9 3.558E-4 4.3041089,-0.2112224,-4.0928865,-9.5779609,0.0001316,0.0001857 C01 [X(C13H7Cl2N1)] 0.4145408 -1.1973502 0.0001113 @ 0.000419174 0.000171324 0.000001372 0.000515776 0.000381246 0.000000645 0.001315913 -0.000126846 0.000000818 0.000156343 0.000235818 0.000001661 0.000318359 0.000492674 -0.000001131 0.000717592 -0.000173857 0.000001819 -0.001056802 -0.000602483 -0.000000137 0.000009641 -0.000192477 -0.000002093 -0.000493988 -0.000454598 0.000001208 -0.001731207 0.000161625 -0.000002843 -0.000254428 -0.000064877 -0.000000742 0.000373386 0.000144489 0.000000080 -0.000088983 0.000105987 -0.000000135 -0.000136127 -0.000139624 -0.000000460 -0.000126467 0.000129579 -0.000000075 -0.000085577 -0.000222511 0.000000417 -0.000031525 0.000049535 0.000001159 0.000111665 0.000068626 -0.000000453 0.000018697 -0.000009336 0.000000475 -0.000031283 0.000015068 -0.000000708 0.000034377 0.000049294 -0.000000065 -0.000039302 -0.000018789 -0.000000366 0.000084765 0.000000132 -0.000000446 241.0517999999999 AuxInfo=1/0/N:13,15,8,11,16,12,9,14,4,6,5,7,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:23ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s3s5;s4;s5;s1s3s6;s6;s7;s8;s2s9;s11s13;s12s14;s8;s9;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000282601 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H7Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.0517999999999 0 1 AuxInfo=1/0/N:13,15,8,11,16,12,9,14,4,6,5,7,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:23ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s3s5;s4;s5;s1s3s6;s6;s7;s8;s2s9;s11s13;s12s14;s8;s9;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31680.inp" -scrdir="/scratch/" chk=000282601-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 000282601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 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 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001749 0.000370 0.006393 0.002164 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.842137e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.7367794067 190 436 190 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0517999999999 AuxInfo=1/0/N:13,15,8,11,16,12,9,14,4,6,5,7,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:23ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s3s5;s4;s5;s1s3s6;s6;s7;s8;s2s9;s11s13;s12s14;s8;s9;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.583958 0.000000 2.685520 6.023344 0.000000 4.159135 5.327105 2.874926 0.000000 4.636539 4.116325 2.485867 1.463822 0.000000 2.830976 6.599419 2.460270 1.445721 2.502739 0.000000 4.010533 4.624487 1.400137 2.490644 1.440952 2.835238 0.000000 5.292591 5.605031 4.299857 1.426334 2.543192 2.462623 3.823863 0.000000 6.056110 2.783110 3.760556 2.546127 1.425065 3.835221 2.460999 3.034988 0.000000 1.842351 6.787139 1.306503 2.463787 2.794424 1.453069 2.329391 3.766703 4.215476 0.000000 3.133277 7.813706 3.753516 2.487786 3.812328 1.425207 4.260116 2.831904 5.031092 2.535165 0.000000 5.087539 4.093716 2.415423 3.804536 2.486121 4.258907 1.424401 5.025683 2.837677 3.608479 5.683282 0.000000 5.443897 6.979641 5.128222 2.462423 3.820655 2.831120 4.951206 1.401623 4.435848 4.282712 2.444490 6.255450 0.000000 6.770677 1.824207 4.199448 3.805986 2.439742 4.939591 2.800305 4.430208 1.397406 4.991066 6.242425 2.420404 5.829836 0.000000 4.530196 7.978355 4.911794 2.859439 4.322484 2.451992 5.130897 2.452128 5.272830 3.804263 1.400552 6.535818 1.423492 6.614319 0.000000 6.392078 2.793851 3.707524 4.330417 2.868013 5.143257 2.454699 5.284773 2.471188 4.781708 6.547714 1.400131 6.638076 1.419048 7.184900 0.000000 6.282407 4.947607 4.967609 2.188656 2.789360 3.461539 4.213172 1.094156 2.725346 4.649044 3.925834 5.205356 2.155607 4.081466 3.436425 5.169264 0.000000 6.750790 2.885038 4.674001 2.815470 2.199506 4.244468 3.465425 2.751082 1.092860 4.920099 5.230964 3.929884 4.103097 2.153341 5.178130 3.447734 2.076546 0.000000 2.647271 8.756240 4.071024 3.471312 4.676213 2.174927 4.867542 3.925629 5.978631 2.765495 1.093798 6.258088 3.442996 7.114320 2.174073 7.265301 5.019611 6.264805 0.000000 5.063079 4.973806 2.597391 4.653308 3.461168 4.844380 2.163261 5.960462 3.930623 3.900731 6.237115 1.093431 7.114449 3.427855 7.236238 2.180278 6.231232 5.023074 6.657542 0.000000 6.503105 7.420418 6.200057 3.451196 4.705404 3.926420 5.933565 2.165198 5.091921 5.377914 3.434084 7.181892 1.095305 6.483332 2.185330 7.430627 2.474942 4.550687 4.346807 8.089786 0.000000 5.116537 9.024170 5.880968 3.954322 5.417405 3.445531 6.196074 3.440661 6.345929 4.698397 2.167951 7.608791 2.186849 7.698205 1.094926 8.279232 4.333208 6.190833 2.510216 8.276924 2.514739 0.000000 7.265631 2.916429 4.592415 5.423690 3.961071 6.208870 3.453351 6.354590 3.453279 5.750295 7.621097 2.178546 7.718401 2.186073 8.277909 1.093289 6.177369 4.334444 8.308349 2.538621 8.488286 9.372116 0.000000 C13H7Cl2N 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 0 241.0517999999999 AuxInfo=1/0/N:13,15,8,11,16,12,9,14,4,6,5,7,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:23ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s3s5;s4;s5;s1s3s6;s6;s7;s8;s2s9;s11s13;s12s14;s8;s9;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7524023 0.2640897 0.1954779 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= 7021 NPrTT= 35335 LenC2= 6245 LenP2D= 20765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.10D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 181 182 182 182 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1473.35554902130 -1473.33760699841 0.017942022891 -1473.47461036122 -0.137003362814 -1473.50095094939 -0.026340588165 -1473.56105930481 -0.060108355418 -1473.56251983156 -0.001460526756 -1473.56303774326 -0.000517911696 -1473.56309813790 -0.000060394642 -1473.56311082383 -0.000012685928 -1473.56325196444 -0.000141140613 -1473.56325192837 0.000000036067 -1473.56325212830 -0.000000199923 -1473.56325233547 -0.000000207173 -1473.56325237306 -0.000000037588 -1473.56325237523 -0.000000002173 -1473.56325237532 -0.000000000090 -1473.56325237537 -0.000000000046 -1473.56325237537 0.000000000001 -1473.56325238 18 1.468189819317e+03 -5.780954877458e+03 1.684465026359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242909. IVT= 129484 IEndB= 129484 NGot= 939524096 MDV= 774765028 LenX= 774765028 LenY= 774728487 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120521. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.11D-14 1.39D-09 XBig12= 8.17D+02 1.97D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.11D-14 1.39D-09 XBig12= 1.29D+02 1.63D+00. 69 vectors produced by pass 2 Test12= 1.11D-14 1.39D-09 XBig12= 1.12D+00 1.89D-01. 69 vectors produced by pass 3 Test12= 1.11D-14 1.39D-09 XBig12= 1.69D-03 4.15D-03. 65 vectors produced by pass 4 Test12= 1.11D-14 1.39D-09 XBig12= 5.53D-07 6.25D-05. 17 vectors produced by pass 5 Test12= 1.11D-14 1.39D-09 XBig12= 5.45D-11 6.65D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.39D-09 XBig12= 5.76D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 360 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.557 -15.508 192.106 -0.005 0.002 59.704 572.193 -31.822 420.083 -0.011 0.003 88.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1292.800S 2018-03-30T22:18:49.000+02:00 -100.71495 -100.70647 -14.02440 -10.00918 -9.98484 -9.96730 -9.95426 -9.95273 -9.95100 -9.93794 -9.93707 -9.93570 -9.93419 -9.93293 -9.93253 -9.93115 -9.19392 -9.18547 -7.01971 -7.01098 -7.00599 -7.00556 -6.99797 -6.99704 -0.90588 -0.82530 -0.80916 -0.78763 -0.75963 -0.73627 -0.71245 -0.69052 -0.68016 -0.60625 -0.59938 -0.57781 -0.55459 -0.51646 -0.50382 -0.46813 -0.45774 -0.44463 -0.42178 -0.41959 -0.40754 -0.40609 -0.40537 -0.39264 -0.36069 -0.36037 -0.35363 -0.34464 -0.33834 -0.32548 -0.31284 -0.28284 -0.28056 -0.27420 -0.27146 -0.25797 -0.23554 -0.23409 -0.22210 -0.10387 -0.09293 -0.05926 -0.03105 -0.02780 -0.02379 0.00024 0.06063 0.07605 0.09494 0.11044 0.12025 0.12753 0.12928 0.13680 0.14344 0.16363 0.17804 0.18929 0.19396 0.20236 0.21424 0.22863 0.23514 0.24266 0.24846 0.25907 0.26478 0.27202 0.27799 0.28210 0.29860 0.29937 0.31446 0.32625 0.33631 0.34159 0.34564 0.35433 0.35498 0.35756 0.35963 0.37236 0.37593 0.38094 0.38285 0.39056 0.39935 0.41248 0.41743 0.42507 0.44211 0.44580 0.45487 0.45988 0.50967 0.51061 0.51876 0.51945 0.52363 0.54697 0.56740 0.58732 0.59847 0.61149 0.61875 0.64287 0.64667 0.66953 0.67532 0.68143 0.68219 0.69326 0.71430 0.71753 0.76207 0.78065 0.81363 0.82659 0.84567 0.88335 0.90884 0.92881 0.94050 0.95023 0.97447 0.98480 0.99900 1.01392 1.03216 1.10283 1.10789 1.14284 1.15353 1.18384 1.19289 1.20552 1.24221 1.26357 1.37098 1.41445 1.46591 1.48074 5.86344 5.87666 5.89688 5.90042 5.91243 5.93368 8.80431 8.86093 22.22270 22.42091 22.47691 22.54069 22.55904 22.56781 22.61254 22.64397 22.66501 22.68731 22.72191 22.74487 22.77567 31.53750 217.70725 217.76874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl N C C C C C C C C C C C C C H H H H H H H -0.028891 -0.050245 0.077758 0.307693 0.332851 0.441410 -0.082092 -0.359184 -0.307544 -0.551073 -0.376257 -0.293482 -0.242515 -0.154653 -0.231363 -0.236726 0.231224 0.248963 0.260417 0.274360 0.236620 0.238760 0.263969 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 Cl N C C C C C C C C C C C C C -0.028891 -0.050245 0.077758 0.307693 0.332851 0.441410 -0.082092 -0.127961 -0.058581 -0.551073 -0.115840 -0.019122 -0.005894 -0.154653 0.007397 0.027243 0.00000 -8.18516382e-02 1.26436995e+00 1.11372909e-04 2.77557418e+02 -1.55077172e+01 1.92106333e+02 -5.46296426e-03 2.10605651e-03 5.97040123e+01 -7.6591 0.0018 0.0026 0.0033 5.7068 7.6892 53.7112 88.6292 127.2700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.7095 88.6288 127.2699 144.2026 179.0703 206.4429 243.2360 267.4249 325.8302 358.9855 388.9919 421.4121 438.0237 438.4959 473.6718 516.7036 551.6627 585.5814 618.3094 628.3062 644.5202 711.0319 729.3428 750.6494 777.8054 787.5113 835.9415 835.9704 877.7407 885.7567 926.7929 970.4002 971.7060 1001.8782 1004.5554 1041.7440 1075.7852 1103.3843 1137.9332 1181.1489 1201.4960 1238.8190 1264.4502 1289.8160 1305.5690 1366.9792 1384.9159 1416.5733 1426.7228 1447.3038 1473.6814 1521.7866 1557.5705 1574.7839 1607.3639 1619.9625 3136.9020 3150.6492 3163.0629 3164.4978 3171.1148 3176.3775 3184.0627 10.9647 4.3507 4.7210 11.3157 8.2642 11.0703 4.6525 13.4529 7.8005 6.6490 9.7645 3.3845 7.3260 3.4153 6.9610 3.3676 6.8039 4.2062 7.1855 4.2794 9.1340 6.7109 3.6960 6.5511 1.4727 2.3345 1.5610 7.1487 1.6753 1.5732 7.5944 1.3775 1.3452 1.3437 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