Gaussian 09 GINC-KIMIK2034 CBGUSER 000181551 EM64L-G09RevD.01 19-Sep-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 163.5374 0 1 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s6;s7;s2s8s9;s1s3s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28193.inp" -scrdir="/scratch/" chk=000181551.chk nprocshared=4 mem=7GB #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 000181551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 10 18 11 5 6 7 11 12 13 8 14 9 15 10 16 10 17 1.8103 1.3722 0.9893 1.1853 1.5015 1.402 1.4078 1.497 1.1176 1.1177 1.3964 1.0905 1.3902 1.0907 1.4021 1.0854 1.4072 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 4 4 4 11 11 12 4 4 8 4 4 9 6 6 10 7 7 10 2 2 8 1 1 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 6 7 7 11 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 8 9 9 3 5 5 112.2837 120.095 119.908 119.997 112.182 110.8962 110.9324 109.4809 109.4851 103.51 120.5464 120.1871 119.2663 120.529 120.0109 119.4598 118.3335 120.4996 121.1662 118.3883 121.9599 119.651 122.7173 115.0785 122.204 118.681 108.9378 132.3811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 12 12 13 13 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 17 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 8 9 11 12 13 11 12 13 8 14 8 14 9 15 9 15 1 3 1 3 1 3 10 16 10 16 10 17 10 17 2 9 2 9 2 8 2 8 1.2347 -178.9375 -87.9631 34.8 149.2419 91.9868 -145.2501 -30.8083 -179.5758 0.6123 0.4743 -179.3375 179.5489 -0.6225 -0.5012 179.3274 -179.6913 0.4375 56.7491 -123.1221 -56.0822 124.0466 -0.2336 -179.9251 179.58 -0.1115 0.2848 179.9735 -179.5446 0.144 179.8343 0.0187 -0.4764 179.708 -179.8735 -0.0448 0.4304 -179.7408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3291 LenP2D= 11576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.31D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00745 0.00805 0.01508 0.02013 0.02034 0.02060 0.02071 0.02082 0.02100 0.02105 0.02111 0.02142 0.04171 0.05165 0.06063 0.08572 0.11369 0.13769 0.16000 0.16000 0.16019 0.16032 0.16453 0.22016 0.22063 0.23055 0.24459 0.24945 0.25021 0.25220 0.26251 0.31346 0.31832 0.31954 0.34125 0.34737 0.34836 0.35015 0.35479 0.41200 0.41658 0.44915 0.45498 0.45533 0.48804 0.49851 0.51658 0.91971 RFO step: Lambda=-2.45367838D-06. 1 2 0.00122217 0.00000086 0.00000076 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.65017 2.65323 1.87004 2.30587 2.86523 2.67536 2.68076 2.88208 2.09143 2.09069 2.66530 2.07215 2.65994 2.07221 2.67599 2.07394 2.67196 2.06662 1.93899 2.10691 2.10761 2.06857 1.99116 1.95947 1.95826 1.85117 1.85412 1.83864 2.11285 2.09165 2.07869 2.11544 2.09032 2.07743 2.08467 2.09525 2.10327 2.08408 2.12196 2.07715 2.14576 2.03665 2.10077 2.08797 1.90568 2.28953 0.02104 -3.12388 -1.52438 0.58228 2.64917 1.60175 -2.57478 -0.50789 3.12856 -0.01181 0.00210 -3.13827 -3.12889 0.01201 -0.00243 3.13847 -3.13670 0.00839 0.98047 -2.15762 -0.97007 2.17502 -0.00189 3.13874 3.13848 -0.00407 0.00256 -3.13951 -3.13835 0.00277 3.14013 0.00198 -0.00050 -3.13865 -3.14067 -0.00231 0.00139 3.13974 0.00038 -0.00023 -0.00015 -0.00087 0.00042 0.00006 0.00016 -0.00027 -0.00007 -0.00006 0.00026 0.00006 0.00018 0.00006 0.00015 0.00006 0.00025 0.00002 0.00014 0.00000 0.00001 -0.00001 0.00012 -0.00007 -0.00007 0.00003 0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00003 0.00003 0.00002 -0.00005 0.00002 0.00004 -0.00006 0.00009 -0.00001 -0.00008 0.00014 -0.00004 -0.00010 0.00000 0.00000 0.00000 0.00008 -0.00007 0.00000 0.00008 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00066 -0.00049 -0.00010 -0.00083 0.00040 -0.00011 0.00001 -0.00044 0.00007 0.00007 0.00012 -0.00004 0.00005 -0.00006 -0.00006 -0.00018 0.00007 -0.00009 0.00053 -0.00004 -0.00002 0.00006 0.00002 -0.00024 -0.00023 0.00066 0.00055 -0.00073 0.00001 -0.00014 0.00013 0.00002 -0.00013 0.00011 -0.00011 0.00015 -0.00003 -0.00015 0.00015 0.00000 0.00006 -0.00023 0.00017 -0.00004 -0.00015 0.00019 -0.00004 0.00003 0.00003 0.00073 -0.00053 0.00007 0.00077 -0.00050 0.00014 0.00018 0.00010 0.00015 -0.00015 -0.00020 -0.00011 -0.00017 -0.00086 0.00069 -0.00105 0.00050 -0.00074 0.00081 0.00002 0.00010 -0.00003 0.00005 0.00000 -0.00004 0.00005 0.00001 -0.00007 -0.00014 -0.00015 -0.00022 0.00007 0.00013 0.00011 0.00017 0.00349 -0.00014 -0.00020 -0.00053 0.00075 0.00020 0.00026 -0.00070 -0.00025 -0.00023 0.00032 0.00019 0.00024 0.00019 0.00033 0.00026 0.00042 0.00010 0.00031 -0.00002 0.00002 0.00001 0.00063 -0.00017 -0.00017 -0.00003 -0.00007 -0.00025 -0.00002 -0.00005 0.00007 -0.00003 -0.00007 0.00010 0.00016 0.00004 -0.00020 0.00017 0.00009 -0.00026 0.00024 0.00004 -0.00028 0.00022 -0.00068 0.00046 -0.00008 -0.00021 0.00060 0.00091 0.00035 0.00068 0.00098 0.00043 0.00016 0.00008 0.00009 0.00001 -0.00015 -0.00011 -0.00008 -0.00003 0.00000 -0.00102 -0.00017 -0.00120 0.00015 -0.00088 -0.00001 0.00004 0.00007 0.00012 0.00000 0.00004 -0.00005 0.00000 -0.00020 -0.00007 -0.00025 -0.00012 0.00020 0.00008 0.00016 0.00004 0.00283 -0.00063 -0.00030 -0.00136 0.00115 0.00010 0.00027 -0.00114 -0.00018 -0.00015 0.00043 0.00014 0.00029 0.00013 0.00028 0.00008 0.00049 0.00001 0.00084 -0.00007 0.00000 0.00007 0.00065 -0.00041 -0.00040 0.00063 0.00048 -0.00098 -0.00001 -0.00019 0.00020 -0.00001 -0.00020 0.00022 0.00004 0.00019 -0.00023 0.00002 0.00024 -0.00026 0.00030 -0.00019 -0.00011 0.00017 -0.00083 0.00065 -0.00012 -0.00018 0.00063 0.00164 -0.00018 0.00074 0.00174 -0.00007 0.00029 0.00026 0.00019 0.00016 -0.00030 -0.00030 -0.00019 -0.00020 -0.00086 -0.00034 -0.00122 -0.00070 -0.00059 -0.00007 0.00001 0.00014 0.00004 0.00017 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00021 -0.00040 -0.00034 0.00026 0.00021 0.00026 0.00021 3.65300 2.65260 1.86974 2.30451 2.86638 2.67546 2.68103 2.88094 2.09125 2.09054 2.66573 2.07229 2.66023 2.07234 2.67626 2.07401 2.67245 2.06663 1.93983 2.10684 2.10761 2.06863 1.99181 1.95906 1.95785 1.85180 1.85460 1.83766 2.11284 2.09146 2.07888 2.11542 2.09012 2.07764 2.08471 2.09544 2.10303 2.08410 2.12220 2.07689 2.14606 2.03646 2.10066 2.08814 1.90486 2.29018 0.02092 -3.12406 -1.52374 0.58392 2.64900 1.60249 -2.57304 -0.50796 3.12886 -0.01155 0.00229 -3.13811 -3.12919 0.01171 -0.00263 3.13827 -3.13756 0.00805 0.97925 -2.15832 -0.97066 2.17495 -0.00189 3.13888 3.13852 -0.00390 0.00255 -3.13951 -3.13835 0.00277 3.13986 0.00177 -0.00090 -3.13899 -3.14040 -0.00210 0.00165 3.13995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000869 0.000138 0.005329 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.205512e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 10 18 11 5 6 7 11 12 13 8 14 9 15 10 16 10 17 1.9316 1.404 0.9896 1.2202 1.5162 1.4157 1.4186 1.5251 1.1067 1.1063 1.4104 1.0965 1.4076 1.0966 1.4161 1.0975 1.4139 1.0936 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 10 5 5 6 4 4 4 11 11 12 4 4 8 4 4 9 6 6 10 7 7 10 2 2 8 1 1 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 6 7 7 11 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 8 9 9 3 5 5 111.0959 120.717 120.7571 118.5202 114.0851 112.2693 112.1998 106.0641 106.2331 105.3464 121.0573 119.8427 119.0999 121.2056 119.7665 119.0279 119.4426 120.0491 120.5083 119.409 121.5791 119.0119 122.9432 116.6914 120.3651 119.6317 109.1877 131.1804 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 18 18 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 12 12 13 13 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 8 9 11 12 13 11 12 13 8 14 8 14 9 15 9 15 1 3 1 3 1 3 10 16 10 16 10 17 10 17 2 9 2 9 2 8 2 1.2053 -178.9852 -87.3404 33.3623 151.7865 91.7733 -147.5241 -29.0998 179.2533 -0.6766 0.1201 -179.8098 -179.2723 0.6881 -0.1395 179.8209 -179.7198 0.4807 56.177 -123.6226 -55.5808 124.6197 -0.1086 179.8366 179.8218 -0.233 0.1465 -179.8806 -179.8142 0.1587 179.9163 0.1137 -0.0286 -179.8312 -179.9469 -0.1323 0.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 163.5374 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0.04573 0.02350 0.02213 -0.01991 -0.05358 -0.00660 0.00030 -0.00317 -0.00465 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22401 0.97449 1.01091 1.08648 0.91638 1.78697 1.79969 1.80159 0.22846 0.22805 0.22716 0.72233 0.87848 0.91081 0.62361 0.95724 0.93277 1.13226 0.85948 0.94674 0.88918 1.04244 1.13231 1.29865 0.27331 0.33736 0.51175 1.13251 0.85911 0.98679 0.82052 1.28637 0.98830 1.11923 0.37297 0.31995 0.16568 1.17430 0.81405 0.75007 0.36997 0.88104 0.92031 0.81666 -0.14588 -0.24521 0.17078 1.17421 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2.8275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s6;s7;s2s8s9;s1s3s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.385785 0.000000 2.747837 6.360468 0.000000 4.244493 4.239594 2.983918 0.000000 2.827275 5.755533 2.503121 1.516216 0.000000 5.077365 3.747645 3.600225 1.415740 2.548755 0.000000 5.098465 3.692960 3.672312 1.418595 2.551717 2.436101 0.000000 6.422631 2.477690 4.639245 2.460456 3.849976 1.410414 2.820959 0.000000 6.437793 2.398747 4.695171 2.462276 3.850929 2.824133 1.407579 2.455358 0.000000 7.002315 1.404029 5.100893 2.836932 4.353076 2.440905 2.436202 1.416070 1.413941 0.000000 1.931586 6.518461 1.220215 2.551922 1.525131 3.384148 3.425312 4.635651 4.664927 5.157447 0.000000 2.895068 6.274664 3.162022 2.189889 1.106738 2.741748 3.423900 4.126700 4.610643 4.885670 2.117789 0.000000 2.891859 6.250026 3.168346 2.188729 1.106348 3.433596 2.725288 4.617931 4.113113 4.882562 2.119764 1.759823 0.000000 4.907499 4.638531 3.711341 2.179846 2.758507 1.096534 3.433982 2.167014 3.920635 3.430769 3.435504 2.555781 3.763672 0.000000 4.943749 4.561142 3.833499 2.181617 2.760840 3.433042 1.096564 3.917495 2.163713 3.425832 3.505172 3.744130 2.523279 4.345710 0.000000 7.172702 2.746619 5.379062 3.451884 4.725825 2.178056 3.918432 1.097480 3.451767 2.188068 5.437142 4.833520 5.568578 2.493266 5.014973 0.000000 7.211773 2.592191 5.474042 3.460305 4.738683 3.917571 2.188489 3.438171 1.093607 2.166815 5.493326 5.565372 4.830975 5.014012 2.512514 4.344692 0.000000 8.819287 0.989584 6.764612 4.717417 6.215974 3.942193 4.418932 2.544226 3.243172 1.987650 6.953401 6.610447 6.823344 4.661264 5.371586 2.390851 3.565476 0.000000 3.1846540 0.3712654 0.3637110 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3267 LenP2D= 11460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.75D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.641425412810 -918.443234791223 0.198190621587 -918.810485749876 -0.367250958653 -918.869925408664 -0.059439658788 -918.880854036666 -0.010928628002 -918.883373285566 -0.002519248900 -918.883518922716 -0.000145637150 -918.883550883657 -0.000031960941 -918.883552904084 -0.000002020427 -918.883545173075 0.000007731009 -918.883544433310 0.000000739765 -918.883545441752 -0.000001008442 -918.883545490923 -0.000000049171 -918.883545515522 -0.000000024599 -918.883545516794 -0.000000001272 -918.883545516871 -0.000000000077 -918.883545516869 0.000000000002 -918.883545516881 -0.000000000011 -918.883545517 18 9.160199318391e+02 -3.424447180606e+03 9.597775379758e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00770751e+00 -5.70723559e-01 -8.53055108e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.039876522 0.001215499 -0.012556612 -0.026341824 -0.001707441 0.006245286 -0.024443552 -0.005306104 0.068179273 0.004876159 0.001429652 -0.005714625 -0.008658839 0.001176559 -0.018095944 0.003312578 -0.004425143 -0.000872316 0.004856776 0.003220939 -0.000967651 0.000618327 0.000133228 0.000635594 -0.002620310 0.000987530 0.001361364 0.002012817 0.004635079 -0.000473031 0.005620873 0.003778603 -0.051047316 0.001832737 0.003293895 0.007203207 0.001518815 -0.004460958 0.006700544 0.002571275 -0.002985901 -0.001096909 0.002273663 0.003062131 -0.000820429 -0.004595401 -0.006467654 0.000751004 -0.002723455 0.001729090 0.000595712 0.000012838 0.000690997 -0.000027150 0.068179273 0.014411623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.894368041941 -918.894390994629 -0.000022952688 -918.894388505807 0.000002488822 -918.894392839564 -0.000004333758 -918.894393174445 -0.000000334881 -918.894393221950 -0.000000047505 -918.894393224654 -0.000000002704 -918.894393224956 -0.000000000301 -918.894393224955 0.000000000001 -918.894393224968 -0.000000000013 -918.894393225 10 9.153834315364e+02 -3.396449197767e+03 9.461442979704e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 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 -100.695247 -18.819371 -18.805533 -10.057778 -9.983424 -9.950255 -9.931951 -9.926350 -9.924936 -9.924131 -9.917935 -9.173939 -6.998176 -6.987672 -6.986049 -1.024522 -0.983514 -0.798349 -0.763063 -0.727738 -0.695880 -0.662005 -0.581633 -0.561335 -0.509389 -0.505131 -0.460314 -0.450462 -0.437395 -0.418443 -0.409772 -0.397592 -0.392574 -0.368983 -0.363056 -0.347446 -0.332143 -0.309123 -0.303401 -0.274743 -0.272418 -0.260678 -0.243918 -0.210827 -0.093949 -0.057857 -0.054339 -0.025427 0.021155 0.070348 0.078032 0.093404 0.124316 0.132048 0.140030 0.141703 0.143394 0.151217 0.169318 0.183936 0.205131 0.221402 0.260409 0.268219 0.277769 0.294168 0.299231 0.313530 0.315381 0.327798 0.339347 0.344312 0.354568 0.369912 0.383350 0.397813 0.403187 0.410998 0.422667 0.431308 0.460223 0.475979 0.487373 0.515286 0.522651 0.527131 0.605499 0.611529 0.625676 0.639379 0.658609 0.676659 0.681978 0.698626 0.716508 0.736360 0.738081 0.780397 0.789735 0.816860 0.851366 0.899339 0.915080 0.929959 0.955384 0.993578 1.024684 1.041144 1.060185 1.077360 1.151379 1.156044 1.303970 1.332580 1.436232 1.583496 1.703465 5.882217 5.902457 5.917330 8.705421 22.261943 22.389029 22.503544 22.555523 22.592058 22.636426 22.674150 22.760246 41.458327 41.505104 217.587302 137.016972 29.115958 29.116895 15.957363 15.957498 15.955102 15.955727 15.955119 15.954841 15.955223 15.954657 21.398320 20.481271 20.495761 20.497463 2.737521 2.582943 1.539009 2.410976 2.050000 1.606211 1.860954 1.518954 1.700079 1.391407 1.993846 1.319614 1.375859 1.841938 1.430303 1.684960 1.800539 1.278542 1.324843 1.678009 1.663815 1.729760 1.799070 1.537915 2.364356 2.336345 2.534006 1.139666 1.692104 2.155591 2.163800 1.419597 2.312825 1.475124 1.348532 1.469306 1.510748 1.504499 1.531510 1.365572 1.269677 1.492866 1.304390 1.797443 1.274224 1.016605 1.092493 1.275618 1.412952 1.500358 1.464639 1.440253 2.272331 1.486085 1.411554 1.924590 1.399212 1.883661 2.246162 1.757818 1.632800 1.599488 1.911146 2.232692 2.078457 2.258941 1.826999 2.213910 2.503428 2.315469 2.810621 3.086869 2.899947 2.527625 2.087544 2.679946 2.907303 2.703578 2.675569 2.831931 2.339739 3.061190 2.637855 2.574312 2.799530 3.010412 2.888775 2.991420 2.892931 3.020547 3.082960 2.986752 2.767229 3.378099 2.669657 2.499694 2.683491 2.674834 2.742926 2.962945 5.016362 5.071532 16.521108 16.525263 16.567683 34.788510 57.409893 57.401681 57.407289 57.407802 57.400604 57.384312 57.396189 57.382726 105.846438 105.845764 561.777640 9.153834315364D+02 PT536.800S 2017-09-19T10:14:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.053262 -0.423467 -0.051436 0.493908 -0.633649 -0.346439 -0.354041 -0.409415 -0.354534 0.304727 -0.050337 0.276921 0.277821 0.237372 0.239393 0.230519 0.259495 0.356425 0.00000 -9.95025 -9.93195 -9.92635 -9.92494 -9.92413 -9.91794 -9.17394 -6.99818 -6.98767 -6.98605 -1.02452 -0.98351 -0.79835 -0.76306 -0.72774 -0.69588 -0.66201 -0.58163 -0.56133 -0.50939 -0.50513 -0.46031 -0.45046 -0.43739 -0.41844 -0.40977 -0.39759 -0.39257 -0.36898 -0.36306 -0.34745 -0.33214 -0.30912 -0.30340 -0.27474 -0.27242 -0.26068 -0.24392 -0.21083 -0.09395 -0.05786 -0.05434 -0.02543 0.02115 0.07035 0.07803 0.09340 0.12432 0.13205 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -100.69525 -18.81937 -18.80553 -10.05778 -9.98342 -9.95025 -9.93195 -9.92635 -9.92494 -9.92413 -9.91794 -9.17394 -6.99818 -6.98767 -6.98605 -1.02452 -0.98351 -0.79835 -0.76306 -0.72774 -0.69588 -0.66201 -0.58163 -0.56133 -0.50939 -0.50513 -0.46031 -0.45046 -0.43739 -0.41844 -0.40977 -0.39759 -0.39257 -0.36898 -0.36306 -0.34745 -0.33214 -0.30912 -0.30340 -0.27474 -0.27242 -0.26068 -0.24392 -0.21083 -0.09395 -0.05786 -0.05434 -0.02543 0.02115 0.07035 0.07803 0.09340 0.12432 0.13205 0.14003 0.14170 0.14339 0.15122 0.16932 0.18394 0.20513 0.22140 0.26041 0.26822 0.27777 0.29417 0.29923 0.31353 0.31538 0.32780 0.33935 0.34431 0.35457 0.36991 0.38335 0.39781 0.40319 0.41100 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0.00064 -0.00616 0.16971 -0.02854 -0.01087 -0.01336 0.00068 0.01239 -0.03048 0.01907 0.00984 -0.06992 -0.05368 0.05857 -0.04302 0.06021 0.01285 0.02107 -0.02630 0.04905 -0.05454 -0.01130 0.06950 -0.01138 0.05758 0.01168 0.06586 -0.05286 -0.00511 -0.01610 -0.02427 -0.00044 0.01079 0.06716 -0.02921 0.04209 -0.18412 -0.03516 0.03188 0.05703 -0.02413 0.02521 0.06016 -0.02865 -0.04447 -0.03970 -0.03933 0.46244 -0.04432 0.16132 -0.00963 0.09349 0.02521 -0.06825 -0.51200 -0.43349 0.20300 -0.42373 0.15886 0.35470 -0.25824 -0.85052 -0.08501 0.10054 -0.11297 0.01513 0.07415 -0.05194 -0.01445 -0.02843 -0.64166 0.00024 -0.00120 0.00098 -0.00167 -0.00239 0.00030 -0.00137 -0.00347 -0.00331 -0.00454 0.01033 0.00128 -0.00095 -0.03121 -0.00029 0.00001 0.00000 0.00043 0.00022 -0.00100 0.00034 0.00016 0.00069 -0.00070 0.00021 0.00085 0.00031 -0.00004 0.00002 -0.00007 -0.00058 0.01069 -0.00835 0.00377 -0.01100 0.01232 -0.02835 -0.05763 0.04689 0.05815 -0.07058 -0.03094 0.02760 0.03140 0.01389 -0.00001 0.04799 0.00519 -0.00589 -0.02827 -0.07887 -0.01614 -0.08888 -0.00381 0.00065 0.00312 0.00073 -0.00041 0.00227 0.00301 -0.00791 0.00383 -0.03439 1.26295 -0.49196 0.04092 -0.01024 0.21733 0.29052 -0.10594 0.00127 0.21813 -0.34288 -0.42473 0.61367 -0.26731 0.62475 -0.03176 0.14247 -0.13393 0.29748 -0.03163 0.06999 0.18603 0.08506 0.35790 -0.13297 0.26717 0.30187 -0.03543 -0.26145 -0.14491 -0.16022 -0.02275 0.06073 -0.09633 0.14197 -0.44572 -0.01201 -0.18255 0.17298 0.09130 -0.00824 0.16607 -0.15889 0.02327 0.02483 0.02525 -0.80403 0.08565 -0.24038 0.04231 -0.37598 0.00321 0.17306 1.61204 0.57842 -0.53536 -0.18496 0.38883 -0.87053 -0.33218 0.23012 -0.07041 -0.01306 -0.08089 0.48862 -0.33219 -0.03786 -0.11798 -0.00610 0.35307 -0.00298 0.00554 0.00553 -0.02099 -0.00462 -0.01657 0.04505 0.02063 0.02346 0.02159 -0.05053 -0.00720 0.00022 -0.00690 -0.00438 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74386 1.22399 0.97467 1.01138 1.08582 0.92524 1.78608 1.79988 1.80092 0.22926 0.22841 0.22768 0.70221 0.87650 0.89691 0.67166 0.97632 0.94760 1.13231 0.85944 0.94918 0.89860 1.03209 1.12305 1.29858 0.28886 0.33028 0.51649 1.13260 0.85903 0.99184 0.84121 1.25918 0.99321 1.10473 0.37596 0.33632 0.17977 1.17434 0.81409 0.74960 0.38829 0.87044 0.91572 0.81354 -0.14138 -0.25372 0.18017 1.17424 0.81412 0.72654 0.71335 0.87236 0.95438 0.86918 0.07274 0.28135 0.13238 1.17440 0.81406 0.75408 0.54400 0.90859 0.93145 0.76729 0.08502 0.13003 0.23633 1.17441 0.81406 0.75412 0.54651 0.91226 0.93086 0.76363 0.08680 0.13347 0.23734 1.17433 0.81416 0.74551 0.53119 0.91225 0.91055 0.81160 0.11752 0.09846 0.26406 1.17434 0.81413 0.75101 0.53629 0.91490 0.92184 0.79166 0.07631 0.12190 0.23608 1.17449 0.81405 0.77772 0.32010 0.75923 0.96425 0.79781 -0.00156 -0.07954 0.18550 1.17492 0.81377 0.80514 0.50501 0.80190 0.66690 0.89082 0.08475 0.18697 0.07192 0.50197 0.21993 0.50215 0.21864 0.51544 0.25030 0.51544 0.24848 0.51286 0.26340 0.51061 0.23374 0.48393 0.15933 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.108380 -0.428883 -0.073857 0.488911 -0.610644 -0.345248 -0.353456 -0.379632 -0.338471 0.287941 -0.002083 0.278102 0.279217 0.234258 0.236079 0.223742 0.255658 0.356747 0.00000 -1.17809952e+00 -5.72227853e-01 -8.28233789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9944 -1.4545 -2.1052 3.9388 -80.1400 -61.5739 -75.7106 8.0806 -6.0684 -0.4602 -7.6652 10.9009 -3.2358 8.0806 -6.0684 -0.4602 -176.8811 1.9924 6.7656 -41.5943 -33.6664 0.5482 -31.1461 0.5573 2.9516 5.0532 -3335.1853 -297.2770 -239.8165 157.0373 4.2167 2.0131 1.8000 23.3649 1.2841 -528.8562 -587.4505 -97.1904 -17.6099 4.6174 3.1864 0 -918.8943932 8.064E-9 2.368E-4 -5.698852,8.1045725,-2.4057206,6.0077053,-4.5116815,-0.3421728 C01 [X(C8H7Cl1O2)] -1.1780995 -0.5722279 -0.8282338 @ 0.000350967 0.000017316 -0.000162381 0.000229370 -0.000192713 -0.000066260 0.000071226 0.000081403 -0.000868007 -0.000279654 -0.000073700 -0.000040691 0.000658539 -0.000039865 0.000356491 0.000154988 -0.000009065 -0.000035398 0.000016115 0.000091515 -0.000013803 -0.000050772 -0.000052463 0.000003000 0.000035438 0.000199681 -0.000002751 -0.000535733 -0.000085929 0.000129064 -0.000538495 -0.000070960 0.000781752 -0.000056464 0.000111998 -0.000049365 -0.000054705 -0.000082852 -0.000051611 0.000056102 -0.000036089 -0.000010701 0.000056144 0.000031161 -0.000007842 -0.000050719 -0.000034752 0.000023263 -0.000051114 -0.000015179 0.000014887 -0.000011231 0.000160492 0.000000356 163.5374 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s6;s7;s2s8s9;s1s3s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000181551 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s6;s7;s2s8s9;s1s3s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27470.inp" -scrdir="/scratch/" chk=000181551-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 000181551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 (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| 0.000912 0.000239 0.096303 0.027086 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.329217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 616.0270854041 132 304 132 44 44 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s6;s7;s2s8s9;s1s3s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.385785 0.000000 2.747837 6.360467 0.000000 4.244494 4.239594 2.983917 0.000000 2.827275 5.755533 2.503121 1.516216 0.000000 5.077366 3.747644 3.600225 1.415740 2.548756 0.000000 5.098466 3.692959 3.672311 1.418595 2.551717 2.436101 0.000000 6.422631 2.477690 4.639244 2.460455 3.849976 1.410413 2.820958 0.000000 6.437793 2.398747 4.695171 2.462276 3.850929 2.824133 1.407579 2.455358 0.000000 7.002315 1.404029 5.100892 2.836932 4.353075 2.440905 2.436201 1.416070 1.413941 0.000000 1.931586 6.518461 1.220215 2.551923 1.525131 3.384149 3.425313 4.635651 4.664927 5.157447 0.000000 2.895068 6.274664 3.162021 2.189889 1.106739 2.741749 3.423900 4.126699 4.610644 4.885670 2.117790 0.000000 2.891859 6.250026 3.168345 2.188729 1.106347 3.433596 2.725288 4.617930 4.113113 4.882562 2.119764 1.759823 0.000000 4.907499 4.638531 3.711340 2.179845 2.758507 1.096534 3.433982 2.167014 3.920635 3.430769 3.435505 2.555782 3.763672 0.000000 4.943749 4.561142 3.833499 2.181617 2.760839 3.433042 1.096564 3.917495 2.163712 3.425831 3.505172 3.744130 2.523278 4.345709 0.000000 7.172703 2.746618 5.379061 3.451884 4.725825 2.178056 3.918431 1.097480 3.451767 2.188068 5.437143 4.833521 5.568578 2.493267 5.014973 0.000000 7.211774 2.592191 5.474042 3.460306 4.738683 3.917572 2.188490 3.438171 1.093608 2.166815 5.493327 5.565373 4.830976 5.014012 2.512515 4.344692 0.000000 8.819288 0.989584 6.764612 4.717417 6.215974 3.942192 4.418932 2.544227 3.243173 1.987650 6.953402 6.610447 6.823344 4.661264 5.371586 2.390850 3.565476 0.000000 C8H7ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s6;s7;s2s8s9;s1s3s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;; 3.1846546 0.3712654 0.3637110 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= 3570 NPrTT= 18017 LenC2= 3267 LenP2D= 11460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.75D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.662147755963 -918.378417940598 0.283729815364 -918.750722991076 -0.372305050478 -918.886276991152 -0.135554000076 -918.890084822847 -0.003807831695 -918.893954468730 -0.003869645883 -918.894243734460 -0.000289265730 -918.894420696870 -0.000176962410 -918.894440426364 -0.000019729494 -918.894445932935 -0.000005506571 -918.894396343158 0.000049589777 -918.894396278963 0.000000064195 -918.894396452615 -0.000000173652 -918.894396572335 -0.000000119720 -918.894396581560 -0.000000009225 -918.894396582313 -0.000000000753 -918.894396582344 -0.000000000031 -918.894396582359 -0.000000000015 -918.894396582357 0.000000000002 -918.894396582 19 9.153834242062e+02 -3.396449226909e+03 9.461443207160e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712808. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 3.24D+02 1.16D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 8.78D+01 2.13D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 3.28D-01 8.23D-02. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 3.13D-04 2.76D-03. 41 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 1.33D-07 4.25D-05. 8 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 8.56D-12 3.26D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 2.23D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 267 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.954 3.555 87.440 -16.774 0.793 60.512 288.561 6.191 176.455 -57.064 1.730 116.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.600S 2017-09-19T10:17:16.000+02:00 -100.69525 -18.81937 -18.80553 -10.05777 -9.98342 -9.95025 -9.93195 -9.92635 -9.92494 -9.92413 -9.91794 -9.17394 -6.99817 -6.98767 -6.98605 -1.02452 -0.98352 -0.79835 -0.76306 -0.72774 -0.69588 -0.66200 -0.58163 -0.56134 -0.50939 -0.50513 -0.46031 -0.45046 -0.43739 -0.41844 -0.40977 -0.39759 -0.39257 -0.36898 -0.36306 -0.34745 -0.33214 -0.30912 -0.30340 -0.27474 -0.27242 -0.26068 -0.24392 -0.21083 -0.09395 -0.05786 -0.05434 -0.02543 0.02115 0.07035 0.07803 0.09341 0.12432 0.13205 0.14003 0.14170 0.14339 0.15122 0.16932 0.18393 0.20513 0.22140 0.26040 0.26821 0.27777 0.29418 0.29923 0.31353 0.31539 0.32779 0.33934 0.34430 0.35455 0.36991 0.38336 0.39780 0.40318 0.41097 0.42267 0.43130 0.46021 0.47598 0.48737 0.51529 0.52265 0.52714 0.60550 0.61153 0.62568 0.63936 0.65861 0.67665 0.68200 0.69862 0.71653 0.73636 0.73813 0.78040 0.78973 0.81686 0.85136 0.89934 0.91509 0.92996 0.95539 0.99356 1.02469 1.04114 1.06017 1.07736 1.15138 1.15604 1.30396 1.33259 1.43624 1.58350 1.70345 5.88222 5.90248 5.91733 8.70543 22.26194 22.38903 22.50354 22.55552 22.59206 22.63643 22.67415 22.76025 41.45833 41.50510 217.58730 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.108377 -0.428877 -0.073849 0.488880 -0.610618 -0.345241 -0.353432 -0.379654 -0.338460 0.287961 -0.002095 0.278099 0.279207 0.234243 0.236074 0.223737 0.255653 0.356745 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C -0.108377 -0.072131 -0.073849 0.488880 -0.053312 -0.110997 -0.117358 -0.155916 -0.082807 0.287961 -0.002095 0.00000 -1.15755194e+00 -5.38143533e-01 -8.78645428e-01 1.56954366e+02 3.55500619e+00 8.74402036e+01 -1.67743309e+01 7.93204782e-01 6.05117507e+01 -9.8851 -4.5988 -0.0030 -0.0020 -0.0017 2.7465 20.5224 30.9674 61.2328 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 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 19.7789 30.8388 61.2204 171.0141 218.6946 288.3349 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