Gaussian 09 GINC-KIMIK2072 CBGUSER 000149463 EM64L-G09RevD.01 30-Jul-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 203.5614999999999 0 1 AuxInfo=1/0/N:10,13,9,8,11,6,12,7,14,1,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:25ClOO1NNC3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;;s4;;s2s6;s6;s7;s6;s2;s1s8;s9s12;s3s4s11;s8;s9;s10;s10;s10;s11;s11;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7699.inp" -scrdir="/scratch/" chk=000149463.chk nprocshared=4 mem=3GB #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 000149463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 11 12 13 12 7 11 14 5 14 23 24 25 7 8 10 9 12 15 13 16 17 18 19 14 20 21 13 22 1.721 1.3625 1.4261 1.2323 1.3801 1.3794 1.0155 1.0192 1.0192 1.395 1.3949 1.4931 1.3948 1.3949 1.0877 1.3948 1.0866 1.0952 1.095 1.0951 1.5186 1.0973 1.0954 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 24 7 7 8 2 2 6 6 6 12 7 7 13 6 6 6 17 17 18 2 2 2 14 14 20 1 1 8 9 9 12 3 3 4 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 11 14 23 23 24 25 25 8 10 10 6 9 9 12 15 15 13 16 16 17 18 19 18 19 19 14 20 21 20 21 21 8 13 13 12 22 22 4 11 11 117.017 122.0183 117.146 120.8357 106.8692 106.8594 106.0294 120.0004 120.6999 119.2997 120.7754 119.2231 120.0013 119.9966 120.131 119.8724 119.9984 120.8537 119.1456 111.9912 110.3167 110.2856 107.5071 107.5101 109.1225 110.452 111.2235 109.2948 107.8257 108.4304 109.5596 120.065 119.9377 119.9973 120.006 119.1927 120.8012 121.9582 121.5831 116.4587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 7 14 14 23 23 5 5 23 23 8 8 10 10 7 7 10 10 7 7 7 8 8 8 2 2 6 6 6 6 15 15 7 7 16 16 2 2 20 20 21 21 1 1 8 8 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 7 7 11 11 11 5 5 5 5 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 6 9 14 20 21 24 25 24 25 3 11 3 11 2 9 2 9 12 15 12 15 17 18 19 17 18 19 13 16 13 16 1 13 1 13 12 22 12 22 3 4 3 4 3 4 9 22 9 22 -120.1366 59.9986 151.2946 31.6041 -89.4922 123.5507 -123.283 -56.4649 56.7014 -0.0005 179.9366 -179.9844 -0.0473 -179.8648 -0.001 0.0903 179.9541 0.0 179.9953 -179.9557 0.0396 -179.8013 -60.1003 60.515 0.1541 119.855 -119.5296 179.8682 0.4261 0.0023 -179.4399 -179.98 -0.0002 0.0246 -179.9956 -0.0025 -179.8894 179.4491 -0.4378 -0.415 179.6477 121.3047 -58.6326 -120.1508 59.9119 179.9813 -0.1336 0.0015 179.8866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30707 LenC2= 5393 LenP2D= 17978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.13D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00230 0.00330 0.00976 0.01237 0.01627 0.01892 0.02152 0.02156 0.02156 0.02159 0.02164 0.02177 0.02206 0.02243 0.02431 0.03343 0.03842 0.06698 0.07221 0.07278 0.07844 0.11865 0.14408 0.15319 0.15924 0.15991 0.16009 0.16012 0.16077 0.16116 0.16571 0.16937 0.19302 0.22063 0.22463 0.23581 0.24192 0.24939 0.25018 0.25125 0.25801 0.28231 0.29057 0.32256 0.33406 0.33928 0.34225 0.34253 0.34258 0.34323 0.35087 0.35182 0.35405 0.37841 0.42143 0.42706 0.42779 0.44422 0.45131 0.45670 0.46012 0.46417 0.47201 0.47836 0.50336 0.53197 0.54240 0.85978 RFO step: Lambda=-5.94514814D-08. 1 2 3 0.00208067 0.00000441 0.00000000 0.00000174 0.00000023 0.00000023 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 3.45036 2.66568 2.77285 2.39436 2.68540 2.60510 1.93136 1.94685 1.94678 2.69396 2.66941 2.86202 2.67072 2.66469 2.06796 2.67235 2.06651 2.08341 2.08992 2.08983 2.89554 2.09335 2.09337 2.65248 2.06617 2.06236 2.14404 2.04584 2.09331 1.92589 1.92560 1.92429 2.05812 2.10253 2.12254 2.00692 2.15585 2.12042 2.09930 2.08776 2.09613 2.09142 2.11836 2.07340 1.93974 1.93867 1.93917 1.88949 1.88971 1.86439 1.91246 1.93570 1.93591 1.89063 1.89031 1.89769 2.07628 2.08172 2.12519 2.07192 2.10287 2.10839 2.16581 2.10318 2.01419 -3.13647 0.00580 -3.13933 1.05746 -1.05319 1.07139 -1.05932 -2.07082 2.08165 -0.00030 3.14031 -3.14125 -0.00064 -3.14111 -0.00018 -0.00011 3.14082 0.00041 -3.14097 -3.14059 0.00122 3.13956 -1.03876 1.03407 -0.00264 2.10222 -2.10813 3.14078 0.00000 -0.00009 -3.14087 3.14071 -0.00037 -0.00110 3.14101 0.00014 -3.14130 3.14094 -0.00050 -3.13614 0.00640 -1.02228 2.12026 1.03312 -2.10752 -3.14099 0.00045 0.00009 3.14153 -0.00003 0.00002 0.00010 -0.00001 -0.00009 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00001 0.00010 -0.00011 -0.00014 0.00000 0.00003 -0.00007 0.00000 -0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00005 -0.00009 0.00005 0.00001 0.00001 -0.00004 0.00017 0.00004 -0.00021 -0.00011 0.00015 -0.00017 0.00002 0.00002 -0.00004 -0.00003 0.00005 -0.00002 0.00003 -0.00006 0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00005 -0.00004 0.00001 0.00002 -0.00006 0.00009 -0.00001 -0.00014 0.00023 -0.00012 -0.00004 0.00008 0.00002 -0.00009 0.00007 -0.00003 -0.00004 0.00007 -0.00008 0.00001 -0.00162 -0.00187 0.00208 0.00175 0.00190 0.00039 0.00058 -0.00094 -0.00076 -0.00057 -0.00104 0.00080 0.00033 -0.00008 0.00017 0.00006 0.00030 -0.00001 -0.00007 -0.00015 -0.00020 0.00141 0.00147 0.00141 0.00155 0.00161 0.00154 0.00006 -0.00020 -0.00020 -0.00046 -0.00023 -0.00011 -0.00017 -0.00006 0.00007 0.00005 0.00033 0.00030 0.00077 0.00122 0.00095 0.00140 0.00095 0.00141 0.00020 0.00022 0.00008 0.00011 0.00002 0.00005 0.00016 0.00004 -0.00009 0.00001 0.00002 0.00007 0.00002 0.00005 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00007 0.00018 -0.00011 0.00011 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00009 0.00003 -0.00008 0.00003 0.00015 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00006 0.00002 -0.00045 -0.00063 0.00069 0.00087 0.00072 -0.00102 -0.00111 -0.00021 -0.00030 0.00046 0.00047 -0.00037 -0.00036 -0.00015 0.00002 -0.00014 0.00004 -0.00002 0.00002 -0.00004 0.00000 0.00057 0.00053 0.00054 0.00059 0.00055 0.00055 0.00020 0.00016 0.00001 -0.00002 0.00009 0.00000 0.00005 -0.00004 -0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00018 -0.00019 -0.00004 -0.00005 -0.00006 -0.00005 0.00003 0.00004 -0.00020 0.00004 0.00026 -0.00007 -0.00023 0.00002 0.00005 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00011 0.00003 0.00001 0.00001 -0.00004 0.00010 0.00022 -0.00033 0.00001 0.00012 -0.00015 0.00002 0.00001 -0.00003 -0.00003 0.00005 -0.00002 0.00003 -0.00004 0.00002 -0.00002 0.00007 -0.00005 0.00002 0.00001 -0.00003 0.00000 0.00004 -0.00004 0.00006 -0.00010 -0.00011 0.00014 -0.00009 0.00011 0.00006 0.00002 -0.00008 0.00007 -0.00003 -0.00004 0.00010 -0.00014 0.00003 -0.00207 -0.00250 0.00277 0.00262 0.00262 -0.00063 -0.00053 -0.00115 -0.00106 -0.00011 -0.00057 0.00043 -0.00003 -0.00023 0.00019 -0.00008 0.00034 -0.00004 -0.00005 -0.00019 -0.00020 0.00198 0.00200 0.00194 0.00214 0.00216 0.00210 0.00026 -0.00003 -0.00019 -0.00049 -0.00014 -0.00011 -0.00013 -0.00010 0.00004 0.00001 0.00033 0.00029 0.00076 0.00121 0.00076 0.00120 0.00092 0.00136 0.00013 0.00017 0.00011 0.00015 3.45016 2.66572 2.77311 2.39428 2.68518 2.60511 1.93140 1.94684 1.94681 2.69395 2.66941 2.86200 2.67070 2.66469 2.06796 2.67235 2.06650 2.08339 2.08992 2.08985 2.89555 2.09324 2.09340 2.65250 2.06618 2.06232 2.14414 2.04606 2.09299 1.92590 1.92572 1.92415 2.05814 2.10254 2.12251 2.00689 2.15589 2.12040 2.09932 2.08772 2.09614 2.09141 2.11843 2.07335 1.93976 1.93868 1.93913 1.88949 1.88975 1.86435 1.91252 1.93559 1.93580 1.89077 1.89021 1.89780 2.07634 2.08173 2.12511 2.07199 2.10285 2.10835 2.16592 2.10305 2.01422 -3.13854 0.00330 -3.13656 1.06008 -1.05057 1.07077 -1.05985 -2.07198 2.08059 -0.00041 3.13974 -3.14082 -0.00067 -3.14134 0.00001 -0.00019 3.14116 0.00037 -3.14102 -3.14078 0.00102 3.14154 -1.03676 1.03602 -0.00051 2.10438 -2.10603 3.14104 -0.00003 -0.00028 -3.14136 3.14058 -0.00048 -0.00122 3.14090 0.00018 -3.14129 3.14127 -0.00021 -3.13538 0.00761 -1.02152 2.12146 1.03404 -2.10616 -3.14086 0.00062 0.00020 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000016 0.007448 0.002081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.196998e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 11 12 13 12 7 11 14 5 14 23 24 25 7 8 10 9 12 15 13 16 17 18 19 14 20 21 13 22 1.8259 1.4106 1.4673 1.267 1.4211 1.3786 1.022 1.0302 1.0302 1.4256 1.4126 1.5145 1.4133 1.4101 1.0943 1.4141 1.0936 1.1025 1.1059 1.1059 1.5323 1.1078 1.1078 1.4036 1.0934 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 5 5 14 4 4 24 7 7 8 2 2 6 6 6 12 7 7 13 6 6 6 17 17 18 2 2 2 14 14 20 1 1 8 9 9 12 3 3 4 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 11 14 23 23 24 25 25 8 10 10 6 9 9 12 15 15 13 16 16 17 18 19 18 19 19 14 20 21 20 21 21 8 13 13 12 22 22 4 11 11 118.1644 122.8442 117.2177 119.938 110.3453 110.3285 110.2539 117.9215 120.4658 121.6126 114.9881 123.5208 121.491 120.2808 119.6199 120.0993 119.8298 121.3729 118.7973 111.139 111.0778 111.106 108.2597 108.2726 106.8215 109.576 110.9072 110.9193 108.3249 108.3067 108.7296 118.9619 119.2735 121.7646 118.7122 120.4858 120.802 124.0921 120.5036 115.4044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 11 11 7 7 7 14 14 23 23 5 5 23 23 8 8 10 10 7 7 10 10 7 7 7 8 8 8 2 2 6 6 6 6 15 15 7 7 16 16 2 2 20 20 21 21 1 1 8 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 7 7 11 11 11 5 5 5 5 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 6 9 14 20 21 24 25 24 25 3 11 3 11 2 9 2 9 12 15 12 15 17 18 19 17 18 19 13 16 13 16 1 13 1 13 12 22 12 22 3 4 3 4 3 4 9 22 9 -179.7064 0.3323 -179.8703 60.5879 -60.3436 61.3864 -60.6944 -118.6495 119.2698 -0.017 179.9264 -179.9802 -0.0368 -179.9726 -0.0105 -0.0062 179.9559 0.0233 -179.9643 -179.9426 0.0697 179.8835 -59.5165 59.248 -0.1514 120.4486 -120.7869 179.9536 0.0001 -0.0052 -179.9587 179.9496 -0.0212 -0.0628 179.9663 0.008 -179.9832 179.9627 -0.0285 -179.6876 0.3668 -58.5725 121.4819 59.1937 -120.7519 -179.9656 0.0255 0.0051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.5614999999999 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6.356901 3.472383 2.191441 3.919102 1.093550 4.742824 2.573007 3.410685 2.164610 4.086614 5.013278 0.000000 5.271259 3.880251 7.286993 5.423370 6.394928 2.171076 3.469447 2.658301 4.647059 1.102491 5.347428 4.064743 4.891339 6.020851 2.409419 5.618882 0.000000 6.025964 2.764970 5.866973 3.969974 4.942449 2.172928 2.869105 3.287410 4.208340 1.105940 4.141087 4.489898 4.879162 4.618008 3.538900 4.975629 1.789597 0.000000 6.029421 2.761623 5.859000 3.971876 4.945902 2.173244 2.867739 3.289602 4.207941 1.105890 4.134811 4.492102 4.880283 4.612939 3.541669 4.974819 1.789702 1.775943 0.000000 6.873263 2.130793 2.733011 3.183502 4.447874 4.104701 2.783256 5.118492 2.862936 4.780398 1.107755 5.147365 4.210259 2.154585 6.125650 2.361262 5.837667 4.887290 4.541041 0.000000 6.869991 2.130951 2.736623 3.178818 4.443323 4.106721 2.781730 5.119166 2.855441 4.785586 1.107764 5.144603 4.203920 2.154354 6.127911 2.347569 5.843970 4.553830 4.885525 1.800647 0.000000 2.930133 4.663256 7.223353 7.183280 8.603452 3.954760 3.440939 3.448578 2.182682 5.469198 4.958494 2.176554 1.093371 6.490690 4.344398 2.495668 5.964339 5.952397 5.953699 4.738001 4.729462 0.000000 7.952085 2.152319 3.240040 1.022030 2.095825 3.930047 3.464132 5.342334 4.639978 3.426136 2.594290 6.156339 5.890421 2.085967 5.974213 4.820291 4.423057 2.999487 3.008075 3.364806 3.357882 6.814217 0.000000 10.496020 4.533418 2.882066 2.024541 1.030227 6.585310 5.923294 7.983008 6.852783 6.083760 4.164317 8.682849 8.211204 2.754669 8.644022 6.704401 7.017328 5.700110 5.431187 4.573705 4.892717 9.002123 2.765603 0.000000 10.496868 4.536363 2.873795 2.024317 1.030194 6.592917 5.925241 7.989206 6.848884 6.098370 4.160964 8.684087 8.207875 2.750115 8.653228 6.695832 7.034335 5.446694 5.716299 4.889980 4.565584 8.995768 2.768407 1.690412 0.000000 1.7316517 0.2237488 0.1988749 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= 161 161 161 162 162 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30707 LenC2= 5406 LenP2D= 18004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.93D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1068.32419479859 -1068.03621637355 0.287978425042 -1068.50480803639 -0.468591662841 -1068.60826402002 -0.103455983627 -1068.62942260298 -0.021158582958 -1068.63623495325 -0.006812350276 -1068.63688636082 -0.000651407568 -1068.63693405400 -0.000047693174 -1068.63693889137 -0.000004837370 -1068.63699692152 -0.000058030155 -1068.63699642305 0.000000498475 -1068.63699716011 -0.000000737068 -1068.63699720204 -0.000000041931 -1068.63699723092 -0.000000028872 -1068.63699723175 -0.000000000837 -1068.63699723186 -0.000000000105 -1068.63699723184 0.000000000022 -1068.63699723 17 1.065569700261e+03 -4.393114422809e+03 1.319949812222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13927121e+00 2.01095872e+00 -1.40242709e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.045546986 0.004110400 -0.011990630 -0.027799455 -0.024435274 0.013829241 -0.004145461 -0.031926126 0.015189491 0.029617550 0.022244732 -0.003269683 -0.024019994 0.002010792 -0.008176943 -0.001031477 -0.020514525 -0.002424968 0.016838103 0.017135266 -0.004546605 0.008399394 -0.000544191 -0.000976681 0.004855966 0.009161352 0.000424066 -0.002340184 -0.006550262 -0.000497028 -0.005333947 0.015876278 -0.007268225 -0.029434036 -0.001455908 0.007879031 0.004210275 0.013457172 0.001844530 -0.001139158 -0.006970644 0.004986721 0.001592975 -0.004070521 -0.001440033 -0.003758195 0.004017316 0.002295970 0.004590883 -0.002531768 -0.002053563 -0.006942802 -0.002152553 0.003083839 -0.008319421 -0.002134236 -0.000137295 0.005414736 0.004354046 -0.007019194 -0.000694067 0.011429347 0.000835204 0.004287192 0.003931329 -0.000059073 0.010189471 0.009922481 -0.002351726 -0.014143597 -0.000153205 0.013842866 -0.006441740 -0.014211299 -0.011999309 0.045546986 0.012309014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1068.68731856038 -1068.68736255759 -0.000043997206 -1068.68736259997 -0.000000042387 -1068.68736269633 -0.000000096351 -1068.68736280035 -0.000000104021 -1068.68736281083 -0.000000010486 -1068.68736281104 -0.000000000206 -1068.68736281108 -0.000000000041 -1068.68736281111 -0.000000000029 -1068.68736281 9 1.064524406220e+03 -4.365632685350e+03 1.306417651640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704148 -18.818563 -18.748628 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0.24354 0.10195 0.22887 -0.19711 0.06731 0.02923 -0.00004 -0.00295 0.00075 -0.01079 -0.00776 0.01168 0.00533 0.00445 -0.03767 -0.00285 0.00153 -0.00658 0.00143 -0.06447 0.05355 0.00766 0.00353 -0.00217 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97457 1.01040 1.08728 0.92893 1.78187 1.80318 1.80252 0.22895 0.22734 0.22786 0.65738 0.92797 0.91471 0.56992 0.97328 0.98055 1.13228 0.85942 0.93742 0.90892 1.01615 1.13624 1.28977 0.24986 0.32859 0.45417 1.13253 0.85919 0.97426 0.85671 1.19500 1.13237 1.04646 0.34726 0.33819 0.37568 1.15918 0.83120 0.82980 0.69166 0.90707 1.00917 1.17208 0.12821 0.19026 0.44634 1.15942 0.83104 0.85106 0.77417 0.80560 1.21267 1.01131 0.10906 0.51532 0.23566 1.17437 0.81398 0.75532 0.39445 0.91177 0.88249 0.79249 -0.13487 -0.10124 0.17273 1.17443 0.81392 0.77192 0.32550 0.74459 0.94786 0.84485 -0.01094 -0.03813 0.16947 1.17437 0.81402 0.75165 0.53876 0.91088 0.91340 0.79673 0.06558 0.16992 0.23215 1.17431 0.81414 0.74814 0.52298 0.91419 0.91056 0.81563 0.01592 0.14608 0.26734 1.17418 0.81432 0.72342 0.73055 0.92177 0.88489 0.92659 0.21393 0.17881 0.22290 1.17438 0.81411 0.74866 0.63604 0.85174 0.80061 0.95401 0.07799 0.11123 0.18365 1.17448 0.81400 0.74767 0.64479 0.74657 0.94048 0.85324 -0.04616 0.00833 0.22155 1.17437 0.81408 0.75044 0.54239 0.91487 0.91190 0.79153 0.05336 0.08018 0.20415 1.17454 0.81403 0.79121 0.24857 0.89755 0.83686 0.74990 0.12953 0.06330 0.16078 0.51191 0.22589 0.51519 0.23084 0.51090 0.26170 0.50646 0.25630 0.50645 0.25600 0.50770 0.24452 0.50778 0.24507 0.51127 0.23216 0.48362 0.14149 0.49684 0.19598 0.49680 0.19582 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N N C C C C C C C C C H H H H H H H H H H H -0.064569 -0.312830 -0.257644 -0.364957 -0.505318 0.338486 0.256527 -0.367461 -0.329298 -0.791363 -0.352423 -0.104953 -0.237266 0.133733 0.262208 0.253964 0.227402 0.237240 0.237549 0.247784 0.247155 0.256572 0.374897 0.307187 0.307380 0.00000 -2.72669980e-01 -4.16698184e-01 1.29587923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6931 -1.0591 0.3294 1.3079 -103.7835 -88.3185 -89.9912 6.7582 -3.3799 0.3081 -9.7524 5.7126 4.0398 6.7582 -3.3799 0.3081 -152.1275 -49.5721 35.2528 22.9524 -40.1328 20.8208 -33.9573 -17.9563 19.7250 -27.2469 -5397.8324 -817.8411 -249.0406 232.9247 -265.6009 185.0005 142.7614 -225.9411 145.2425 -1174.3021 -938.1145 -184.3096 121.6346 -112.4429 64.7147 0 -1068.6873628 8.757E-9 3.405E-5 -7.2506958,4.2471715,3.0035243,5.0245782,-2.5129072,0.2290305 C01 [X(C9H11Cl1N2O2)] -0.27267 -0.4166982 0.1295879 @ -0.000033558 0.000004417 0.000003742 0.000039071 -0.000100389 -0.000001251 0.000024043 0.000010607 0.000008986 -0.000146914 -0.000053781 -0.000009144 0.000110297 0.000017358 0.000005320 -0.000005363 -0.000002674 0.000004147 0.000018742 0.000029518 0.000027601 -0.000006344 -0.000005267 -0.000004030 -0.000017992 -0.000001891 0.000003699 0.000013289 -0.000005959 -0.000005640 -0.000062053 0.000134248 -0.000060351 0.000049834 -0.000000063 0.000005182 -0.000003477 -0.000005486 0.000001342 0.000007358 -0.000025358 -0.000016649 -0.000001962 -0.000001730 0.000002686 0.000009688 -0.000002086 -0.000006457 -0.000004044 0.000006037 0.000009756 -0.000007495 -0.000000499 0.000000105 0.000000907 0.000000892 -0.000003424 0.000004941 -0.000027843 0.000023921 0.000000210 -0.000006586 0.000010169 0.000001861 0.000001006 0.000002210 0.000039070 0.000018824 0.000009822 -0.000011596 0.000013037 -0.000004563 -0.000018513 0.000003667 -0.000007180 203.5614999999999 AuxInfo=1/0/N:10,13,9,8,11,6,12,7,14,1,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:25ClOO1NNC3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;;s4;;s2s6;s6;s7;s6;s2;s1s8;s9s12;s3s4s11;s8;s9;s10;s10;s10;s11;s11;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000149463 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.5614999999999 0 1 AuxInfo=1/0/N:10,13,9,8,11,6,12,7,14,1,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:25ClOO1NNC3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;;s4;;s2s6;s6;s7;s6;s2;s1s8;s9s12;s3s4s11;s8;s9;s10;s10;s10;s11;s11;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15624.inp" -scrdir="/scratch/" chk=000149463-Freq.chk nprocshared=4 mem=3GB #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 000149463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000040 0.027434 0.010247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.868373e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.0032472113 170 392 170 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.5614999999999 AuxInfo=1/0/N:10,13,9,8,11,6,12,7,14,1,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:25ClOO1NNC3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;;s4;;s2s6;s6;s7;s6;s2;s1s8;s9s12;s3s4s11;s8;s9;s10;s10;s10;s11;s11;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.025307 0.000000 9.329020 3.637944 0.000000 8.623504 2.618911 2.337505 0.000000 9.994421 4.024673 2.863136 1.421054 0.000000 4.120278 2.391880 6.029277 4.734360 6.019788 0.000000 4.617291 1.410617 4.868968 4.025164 5.421669 1.425580 0.000000 2.795622 3.685441 7.279617 6.131294 7.430566 1.412592 2.431796 0.000000 4.108652 2.487793 5.270010 5.006994 6.427982 2.476797 1.413285 2.825621 0.000000 5.345384 2.789494 6.193375 4.400205 5.464494 1.514516 2.552535 2.555778 3.859777 0.000000 6.900715 1.467331 2.433944 2.461827 3.810919 3.742355 2.469180 4.899771 2.885992 4.254781 0.000000 1.825852 4.200037 7.540752 6.802798 8.181330 2.447968 2.791474 1.410092 2.424286 3.846972 5.107191 0.000000 2.794683 3.762789 6.678424 6.352130 7.770583 2.861412 2.446525 2.458133 1.414145 4.375831 4.299852 1.403632 0.000000 8.340233 2.451017 1.267039 1.378558 2.458612 4.833994 3.771688 6.132836 4.400207 4.928713 1.532252 6.524389 5.810000 0.000000 2.916548 4.562156 8.196582 6.847439 8.067422 2.172780 3.428977 1.094316 3.919854 2.768091 5.869318 2.175684 3.443602 7.006755 0.000000 4.959279 2.772205 4.735265 4.965049 6.356901 3.472382 2.191441 3.919102 1.093550 4.742823 2.573008 3.410685 2.164610 4.086614 5.013278 0.000000 5.271259 3.880252 7.286993 5.423370 6.394929 2.171076 3.469447 2.658300 4.647060 1.102491 5.347428 4.064744 4.891339 6.020851 2.409418 5.618882 0.000000 6.025965 2.764970 5.866972 3.969973 4.942449 2.172927 2.869105 3.287410 4.208340 1.105941 4.141087 4.489898 4.879162 4.618007 3.538900 4.975628 1.789597 0.000000 6.029422 2.761623 5.859000 3.971876 4.945902 2.173244 2.867738 3.289602 4.207941 1.105890 4.134811 4.492102 4.880283 4.612938 3.541669 4.974819 1.789703 1.775943 0.000000 6.873263 2.130794 2.733012 3.183503 4.447874 4.104701 2.783256 5.118492 2.862936 4.780398 1.107756 5.147365 4.210259 2.154586 6.125650 2.361262 5.837668 4.887290 4.541041 0.000000 6.869991 2.130950 2.736623 3.178819 4.443324 4.106720 2.781730 5.119166 2.855441 4.785587 1.107764 5.144602 4.203921 2.154354 6.127912 2.347569 5.843970 4.553830 4.885525 1.800648 0.000000 2.930133 4.663256 7.223353 7.183279 8.603452 3.954760 3.440939 3.448578 2.182682 5.469198 4.958494 2.176554 1.093370 6.490690 4.344398 2.495667 5.964339 5.952396 5.953699 4.738001 4.729461 0.000000 7.952086 2.152319 3.240040 1.022030 2.095825 3.930047 3.464131 5.342334 4.639978 3.426137 2.594290 6.156338 5.890421 2.085966 5.974213 4.820291 4.423058 2.999487 3.008074 3.364807 3.357883 6.814217 0.000000 10.496020 4.533417 2.882066 2.024541 1.030227 6.585310 5.923294 7.983008 6.852783 6.083760 4.164316 8.682848 8.211204 2.754669 8.644022 6.704401 7.017328 5.700110 5.431187 4.573705 4.892718 9.002123 2.765603 0.000000 10.496868 4.536362 2.873794 2.024317 1.030193 6.592916 5.925241 7.989205 6.848884 6.098370 4.160964 8.684087 8.207875 2.750115 8.653228 6.695832 7.034335 5.446694 5.716298 4.889980 4.565584 8.995767 2.768407 1.690412 0.000000 C9H11ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.5614999999999 AuxInfo=1/0/N:10,13,9,8,11,6,12,7,14,1,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1/rA:25ClOO1NNC3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;;s4;;s2s6;s6;s7;s6;s2;s1s8;s9s12;s3s4s11;s8;s9;s10;s10;s10;s11;s11;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7316517 0.2237488 0.1988749 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= 6105 NPrTT= 30707 LenC2= 5406 LenP2D= 18004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.93D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 162 163 163 163 163 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1068.42307781726 -1068.30328674452 0.119791072746 -1068.58684254799 -0.283555803474 -1068.57716503355 0.009677514438 -1068.64180488639 -0.064639852841 -1068.68615246889 -0.044347582504 -1068.68706898825 -0.000916519357 -1068.68724715301 -0.000178164753 -1068.68728536310 -0.000038210098 -1068.68729396905 -0.000008605944 -1068.68736401613 -0.000070047082 -1068.68736404344 -0.000000027314 -1068.68736414750 -0.000000104057 -1068.68736427023 -0.000000122732 -1068.68736427927 -0.000000009038 -1068.68736427951 -0.000000000242 -1068.68736427960 -0.000000000090 -1068.68736427964 -0.000000000039 -1068.68736428 18 1.064524470594e+03 -4.365633150685e+03 1.306418068599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147933. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 3.03D+02 1.10D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 9.58D+01 2.18D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 6.04D-01 1.41D-01. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 6.53D-04 4.37D-03. 59 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 1.12D-07 3.69D-05. 12 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 6.83D-12 4.13D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 2.12D-15 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 373 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.733 -3.448 129.330 -0.095 0.044 63.213 314.517 2.291 260.776 -0.300 0.004 96.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT987S 2017-07-30T15:07:49.000+02:00 -100.70414 -18.81856 -18.74862 -14.06001 -14.02929 -10.01665 -9.98350 -9.98237 -9.96937 -9.93713 -9.92910 -9.92870 -9.92648 -9.90621 -9.18315 -7.00893 -6.99511 -6.99489 -0.99616 -0.96600 -0.90244 -0.81591 -0.77321 -0.75279 -0.72083 -0.69345 -0.65973 -0.63553 -0.57452 -0.55446 -0.54048 -0.50412 -0.49350 -0.47406 -0.45560 -0.44938 -0.43857 -0.42728 -0.41063 -0.39254 -0.38766 -0.36401 -0.36021 -0.35535 -0.35059 -0.34205 -0.33410 -0.31496 -0.31081 -0.27112 -0.27065 -0.24162 -0.23706 -0.22722 -0.21746 -0.20640 -0.05656 -0.04507 -0.03511 -0.01766 0.01775 0.05147 0.07180 0.07873 0.08265 0.09263 0.10770 0.11653 0.12550 0.13518 0.14114 0.14254 0.15108 0.16627 0.16653 0.17493 0.19280 0.20012 0.22711 0.22882 0.23535 0.26055 0.26705 0.27625 0.27769 0.28465 0.30157 0.31074 0.31914 0.34247 0.34951 0.35027 0.36303 0.36625 0.37883 0.38231 0.38446 0.38971 0.39768 0.41317 0.42854 0.44134 0.45191 0.46450 0.47103 0.48077 0.48661 0.50605 0.50795 0.51335 0.55017 0.56934 0.59011 0.60429 0.61305 0.62236 0.62938 0.64951 0.68762 0.71782 0.74927 0.75521 0.78650 0.83386 0.84181 0.84503 0.85361 0.87547 0.87878 0.91046 0.92241 0.92599 0.95351 0.98464 0.98597 0.99380 1.06066 1.06199 1.06796 1.09658 1.10584 1.14114 1.18219 1.21140 1.26596 1.28419 1.31300 1.39225 1.40479 1.42360 1.65378 1.78635 5.87427 5.90684 5.90857 8.80886 22.25934 22.41659 22.49868 22.56244 22.56532 22.62320 22.63657 22.68537 22.76729 31.39321 31.44991 41.53039 41.54594 217.71094 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N N C C C C C C C C C H H H H H H H H H H H -0.064517 -0.312814 -0.257700 -0.364932 -0.505371 0.338677 0.256253 -0.367621 -0.329249 -0.791408 -0.352360 -0.104982 -0.237180 0.133813 0.262261 0.253973 0.227414 0.237255 0.237562 0.247768 0.247141 0.256550 0.374886 0.307199 0.307382 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 Cl O O N N C C C C C C C C C -0.064517 -0.312814 -0.257700 0.009954 0.109210 0.338677 0.256253 -0.105361 -0.075276 -0.089177 0.142548 -0.104982 0.019370 0.133813 0.00000 -2.29883228e-01 4.60418431e-01 -1.47821127e-03 1.93732701e+02 -3.44797121e+00 1.29330180e+02 -9.49773377e-02 4.41591626e-02 6.32129541e+01 -3.9009 -0.0024 0.0017 0.0018 5.4276 9.0582 25.9763 39.7978 67.9970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9044 39.7933 67.9866 109.0936 124.7224 132.3894 148.4430 165.8864 191.9296 212.7968 224.7369 245.2241 281.4791 334.0809 374.3238 434.4498 441.7463 483.5282 546.1658 553.9635 585.6054 634.5267 668.7654 686.9495 709.8774 764.8628 779.1491 802.7577 858.3537 876.9458 925.2909 933.7602 992.0805 996.8528 1005.9495 1045.5192 1090.7340 1126.7092 1159.5419 1186.5921 1207.0803 1237.3594 1264.6677 1274.3583 1285.0513 1342.9141 1380.2540 1394.1445 1400.3426 1448.3534 1460.8642 1469.2393 1474.0592 1484.4377 1590.5408 1603.1044 1626.6768 1675.6286 2979.9007 2981.4092 3043.7560 3057.8089 3096.8188 3158.1657 3159.4090 3178.7490 3392.8368 3510.1386 3548.1351 6.3782 5.9723 5.9854 4.7593 1.2105 1.3017 2.7641 7.0812 2.9470 1.9953 3.8543 7.8158 4.5979 6.5545 6.6640 7.2258 2.9134 4.6504 3.4693 5.1340 3.3215 6.6711 4.9392 1.1000 3.5511 1.8450 3.8941 1.4283 6.3977 1.3464 1.3496 5.8560 1.5336 6.8257 1.8209 1.5142 1.9280 2.1064 4.4220 2.1203 1.0724 3.3905 1.8000 1.4081 1.1594 1.4401 5.4111 3.1190 1.2831 1.2214 1.0457 1.6965 1.3185 1.9035 7.0030 7.0877 8.8075 1.0647 1.0547 1.0381 1.1061 1.0972 1.0992 1.0886 1.0919 1.0969 1.0428 1.0989 1.0792 0.0025 0.0056 0.0163 0.0334 0.0111 0.0134 0.0359 0.1148 0.0640 0.0532 0.1147 0.2769 0.2146 0.4310 0.5501 0.8035 0.3350 0.6406 0.6097 0.9283 0.6711 1.5825 1.3015 0.3058 1.0544 0.6359 1.3928 0.5423 2.7772 0.6101 0.6808 3.0083 0.8893 3.9963 1.0856 0.9752 1.3514 1.5755 3.5030 1.7590 0.9206 3.0584 1.6962 1.3473 1.1280 1.5302 6.0737 3.5718 1.4824 1.5096 1.3148 2.1577 1.6879 2.4714 10.4382 10.7320 13.7311 1.7614 5.5179 5.4367 6.0379 6.0447 6.2107 6.3973 6.4218 6.5303 7.0725 7.9772 8.0050 0.0108 1.5344 0.9608 3.9722 1.8363 21.8468 2.0184 2.2974 9.0456 24.9382 0.5186 1.6101 27.2293 0.0528 2.0551 11.3873 4.6841 5.6598 7.0563 1.1840 18.8395 14.3133 19.5789 129.2954 0.8402 137.5143 14.1415 51.7467 33.0093 17.4593 0.0212 8.8787 6.5432 56.6118 0.0168 6.9704 4.4606 126.8779 7.0919 129.6788 1.3644 108.4130 6.9949 5.2614 0.1587 4.8800 9.4225 20.8350 10.6199 156.4838 14.5849 118.6428 5.6156 123.3814 2.0581 6.3832 260.1947 18.1689 27.7607 18.8282 14.5393 17.4322 21.5730 8.2818 1.2742 3.0259 0.1609 2.2814 56.5422 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 -0.22 0.00 0.00 -0.03 0.00 0.00 0.16 0.00 0.00 0.36 0.00 0.00 -0.14 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 -0.23 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.24 0.03 -0.04 -0.26 -0.03 0.04 -0.26 0.08 -0.01 -0.18 -0.07 0.01 -0.18 0.00 0.00 0.06 0.00 0.00 0.15 0.08 -0.13 0.37 -0.08 0.13 0.36 0.00 0.00 0.09 0.00 0.00 -0.16 0.00 0.00 0.40 0.00 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 -0.23 0.00 0.00 0.13 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 0.00 0.09 0.00 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