Gaussian 09 GINC-KIMIK2070 CBGUSER 000275729 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:3,5,4,11,12,9,13,8,10,7,6,14,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s7;s8;s9s10;s10;s12;s1s2s13;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25080.inp" -scrdir="/scratch/" chk=000275729.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275729 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 26 14 4 5 15 16 6 17 18 7 19 20 7 8 9 10 21 11 22 11 12 23 13 24 14 25 1.381 0.9939 1.2117 1.5503 1.5503 1.1021 1.1021 1.5023 1.105 1.105 1.5014 1.1051 1.1051 1.4186 1.3853 1.3878 1.4135 1.088 1.4037 1.0874 1.403 1.4688 1.0898 1.3425 1.1009 1.4674 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 14 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 7 5 5 6 6 6 10 7 7 11 8 8 11 9 9 10 10 10 13 12 12 14 1 1 2 1 3 3 3 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 26 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 7 8 8 6 9 9 10 21 21 11 22 22 11 12 12 10 23 23 13 24 24 14 25 25 2 13 13 112.2831 107.398 110.717 110.7139 110.7183 110.7153 106.6175 105.2228 111.3676 111.3693 111.3013 111.2839 106.3977 105.2242 111.3886 111.3919 111.3 111.286 106.3537 111.0444 128.1483 120.8073 111.1104 128.3237 120.5657 118.7876 120.9037 120.3061 118.7913 121.053 120.1555 120.1484 120.9809 118.8694 120.896 119.0986 120.0038 124.2762 115.5077 120.2138 120.8799 123.6867 115.4312 119.126 110.0511 130.8229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 26 26 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 17 17 18 18 3 3 19 19 20 20 4 4 8 8 4 4 7 7 5 5 6 6 6 6 21 21 7 7 22 22 8 8 12 12 8 8 11 11 10 10 24 24 12 12 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 13 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 21 10 21 11 22 11 22 11 12 11 12 10 23 10 23 9 23 9 23 13 24 13 24 14 25 14 25 1 2 1 2 -0.1005 179.8939 -0.0673 -120.7802 120.6256 -121.0562 118.2309 -0.3633 120.9161 0.2032 -118.391 0.0011 -120.7226 120.7098 120.9892 0.2655 -118.3021 -120.9814 118.2949 -0.2727 0.1151 -179.8414 120.8716 -59.0849 -120.6339 59.4096 0.0718 -179.7709 120.8537 -58.9889 -120.7065 59.4508 -0.1205 179.7361 179.8396 -0.3037 -179.835 -0.4176 0.2123 179.6296 179.7304 -0.1354 -0.0991 -179.9649 0.275 179.8444 -179.1459 0.4235 0.5903 -179.8802 -179.5426 -0.0131 -0.6855 179.7892 179.7361 0.2108 30.1526 -150.4084 -150.2726 29.1664 179.9303 0.4928 0.5162 -178.9213 179.1091 -0.8974 -1.4092 178.5843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5312 LenP2D= 18080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.62D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00455 0.01014 0.01198 0.01334 0.01570 0.01747 0.01944 0.02003 0.02045 0.02063 0.02092 0.02137 0.02153 0.02289 0.02844 0.03075 0.03254 0.04710 0.05089 0.05796 0.05804 0.05948 0.07399 0.07507 0.08411 0.08432 0.09669 0.11222 0.14583 0.15998 0.16002 0.16012 0.16083 0.16329 0.21820 0.22102 0.22246 0.22505 0.23503 0.23914 0.24265 0.24734 0.25483 0.27186 0.27283 0.27713 0.30953 0.32221 0.33115 0.33128 0.33143 0.33153 0.33454 0.33461 0.33603 0.34041 0.34529 0.34864 0.35100 0.35278 0.37165 0.38612 0.41613 0.43919 0.44312 0.46607 0.48330 0.49173 0.50863 0.57044 0.90831 RFO step: Lambda=-1.07797067D-07. 1 2 3 0.00174918 0.00000225 0.00000000 0.00000211 0.00000130 0.00000130 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.66752 1.88042 2.37875 2.96492 2.96479 2.08536 2.08540 2.87482 2.09093 2.09105 2.87018 2.09185 2.09175 2.68610 2.65393 2.66772 2.69779 2.07144 2.66524 2.07103 2.69665 2.76993 2.07283 2.58970 2.07938 2.77861 2.06698 1.89275 1.87185 1.93256 1.93172 1.93202 1.93129 1.86527 1.83385 1.94779 1.94772 1.94000 1.93930 1.85715 1.83343 1.94948 1.94954 1.93913 1.93971 1.85465 1.94079 2.23644 2.10596 1.94481 2.24219 2.09619 2.09396 2.09399 2.09523 2.08145 2.10533 2.09640 2.07103 2.14950 2.06265 2.11779 2.09262 2.07278 2.22508 2.03101 2.02710 2.10245 2.15133 2.02941 2.11796 1.93483 2.23040 -0.00002 3.14150 -0.00918 -2.11352 2.09427 -2.11885 2.06000 -0.01540 2.09910 -0.00523 -2.08063 0.00919 -2.09475 2.11386 2.11920 0.01526 -2.05932 -2.09937 2.07988 0.00530 0.00583 -3.13659 2.11530 -1.02712 -2.10317 1.03760 -0.00587 3.13620 2.10489 -1.03623 -2.11701 1.02506 0.00002 3.14119 -3.14081 0.00035 -3.14095 0.00119 -0.00026 -3.14130 3.14098 -0.00088 -0.00010 3.14122 -0.00008 3.14132 3.14096 -0.00082 -0.00024 3.14138 -3.14156 0.00006 0.00033 -3.14129 -3.14108 0.00048 -0.00165 3.14000 3.13975 -0.00179 -3.14158 -0.00059 -0.00004 3.14095 3.14114 -0.00053 0.00011 -3.14156 0.00011 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00009 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00001 -0.00001 0.00002 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00004 -0.00022 -0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00006 0.00000 -0.00006 -0.00001 0.00000 0.00010 0.00000 -0.00010 0.00011 -0.00001 -0.00010 0.00001 0.00021 0.00001 0.00024 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00003 0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00009 -0.00007 0.00002 0.00004 -0.00005 0.00006 -0.00019 0.00013 -0.00004 -0.00007 0.00010 -0.00019 -0.00007 0.00026 0.00009 0.00001 -0.00010 0.00021 -0.00022 0.00004 -0.00004 -0.00001 -0.00030 -0.00033 -0.00027 -0.00033 -0.00035 -0.00029 -0.00029 -0.00031 -0.00025 0.00037 0.00037 0.00043 0.00039 0.00039 0.00045 0.00035 0.00035 0.00041 0.00012 0.00024 0.00016 0.00027 0.00010 0.00021 -0.00030 -0.00039 -0.00033 -0.00041 -0.00036 -0.00045 0.00011 0.00019 0.00001 0.00009 -0.00015 0.00019 -0.00003 0.00031 0.00015 -0.00003 0.00005 -0.00013 -0.00018 -0.00003 -0.00052 -0.00037 -0.00027 -0.00006 -0.00009 0.00012 0.00033 0.00012 0.00019 -0.00002 -0.00065 -0.00016 -0.00050 -0.00002 0.00021 -0.00008 -0.00028 -0.00056 -0.00017 -0.00013 0.00010 0.00014 0.00019 0.00004 -0.00010 0.00001 0.00004 -0.00001 -0.00001 0.00005 -0.00001 0.00001 0.00006 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00006 0.00000 0.00005 0.00002 -0.00003 0.00009 0.00000 0.00003 -0.00001 0.00024 -0.00002 0.00016 0.00001 0.00010 -0.00016 0.00011 -0.00014 0.00007 -0.00003 0.00000 0.00003 0.00005 -0.00007 0.00002 -0.00003 -0.00003 0.00006 -0.00019 0.00014 0.00004 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00004 0.00009 -0.00013 0.00004 0.00006 -0.00009 -0.00002 -0.00015 0.00016 -0.00003 -0.00010 0.00012 -0.00013 0.00011 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00003 0.00005 0.00012 -0.00276 -0.00280 -0.00285 -0.00297 -0.00301 -0.00305 -0.00302 -0.00306 -0.00310 0.00285 0.00311 0.00304 0.00305 0.00331 0.00324 0.00312 0.00338 0.00331 0.00166 0.00148 0.00166 0.00148 0.00168 0.00150 -0.00192 -0.00158 -0.00207 -0.00173 -0.00205 -0.00172 0.00016 -0.00014 0.00033 0.00003 0.00014 -0.00014 -0.00006 -0.00033 -0.00037 -0.00026 -0.00001 0.00010 0.00006 0.00011 0.00034 0.00038 0.00002 -0.00002 -0.00009 -0.00013 -0.00004 0.00000 -0.00009 -0.00005 -0.00102 -0.00115 -0.00097 -0.00110 -0.00005 0.00018 0.00008 0.00031 0.00009 0.00017 -0.00012 -0.00004 0.00014 0.00000 -0.00032 -0.00002 0.00002 0.00000 0.00000 0.00004 0.00001 0.00001 0.00006 0.00002 -0.00002 0.00005 0.00003 -0.00006 0.00005 0.00000 0.00015 0.00002 -0.00012 0.00020 -0.00001 -0.00007 0.00000 0.00046 0.00000 0.00040 0.00000 0.00012 -0.00015 0.00013 -0.00012 0.00002 0.00000 0.00001 0.00002 0.00005 -0.00005 -0.00003 0.00000 -0.00006 0.00009 -0.00019 0.00016 0.00000 0.00000 0.00004 -0.00004 -0.00003 0.00004 -0.00001 0.00002 0.00018 -0.00020 0.00005 0.00009 -0.00015 0.00004 -0.00033 0.00029 -0.00006 -0.00016 0.00022 -0.00031 0.00004 0.00027 0.00010 0.00000 -0.00010 0.00022 -0.00028 0.00006 0.00000 0.00011 -0.00307 -0.00313 -0.00312 -0.00329 -0.00336 -0.00334 -0.00331 -0.00337 -0.00335 0.00322 0.00348 0.00346 0.00344 0.00370 0.00369 0.00347 0.00373 0.00372 0.00179 0.00171 0.00183 0.00176 0.00178 0.00171 -0.00222 -0.00197 -0.00239 -0.00215 -0.00241 -0.00217 0.00028 0.00006 0.00034 0.00012 -0.00001 0.00005 -0.00008 -0.00002 -0.00022 -0.00029 0.00004 -0.00002 -0.00012 0.00007 -0.00018 0.00001 -0.00025 -0.00008 -0.00018 -0.00001 0.00029 0.00012 0.00011 -0.00006 -0.00167 -0.00131 -0.00148 -0.00112 0.00016 0.00010 -0.00019 -0.00025 -0.00007 0.00004 -0.00002 0.00010 2.66766 1.88043 2.37843 2.96490 2.96480 2.08536 2.08540 2.87486 2.09094 2.09106 2.87024 2.09187 2.09173 2.68614 2.65396 2.66766 2.69784 2.07144 2.66538 2.07105 2.69652 2.77013 2.07282 2.58963 2.07937 2.77907 2.06698 1.89316 1.87185 1.93268 1.93158 1.93215 1.93117 1.86529 1.83385 1.94781 1.94775 1.94005 1.93925 1.85712 1.83342 1.94942 1.94963 1.93894 1.93987 1.85465 1.94078 2.23649 2.10592 1.94478 2.24223 2.09618 2.09398 2.09417 2.09504 2.08151 2.10542 2.09626 2.07107 2.14917 2.06295 2.11772 2.09246 2.07300 2.22477 2.03104 2.02737 2.10255 2.15132 2.02931 2.11817 1.93455 2.23046 -0.00002 -3.14157 -0.01225 -2.11665 2.09115 -2.12215 2.05664 -0.01874 2.09580 -0.00860 -2.08398 0.01241 -2.09127 2.11732 2.12264 0.01896 -2.05563 -2.09590 2.08361 0.00902 0.00762 -3.13487 2.11713 -1.02536 -2.10138 1.03931 -0.00808 3.13423 2.10250 -1.03838 -2.11942 1.02289 0.00030 3.14124 -3.14047 0.00047 -3.14096 0.00124 -0.00034 -3.14133 3.14076 -0.00117 -0.00006 3.14119 -0.00020 3.14139 3.14079 -0.00081 -0.00049 3.14131 3.14144 0.00005 0.00062 -3.14117 -3.14097 0.00042 -0.00331 3.13869 3.13828 -0.00291 -3.14142 -0.00049 -0.00023 3.14069 3.14106 -0.00049 0.00009 -3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000018 0.006785 0.001749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.230033e-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 R26 R27 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 26 14 4 5 15 16 6 17 18 7 19 20 7 8 9 10 21 11 22 11 12 23 13 24 14 25 1.4116 0.9951 1.2588 1.569 1.5689 1.1035 1.1035 1.5213 1.1065 1.1065 1.5188 1.107 1.1069 1.4214 1.4044 1.4117 1.4276 1.0962 1.4104 1.0959 1.427 1.4658 1.0969 1.3704 1.1004 1.4704 1.0938 -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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 14 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 7 5 5 6 6 6 10 7 7 11 8 8 11 9 9 10 10 10 13 12 12 14 1 1 2 1 3 3 3 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 26 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 7 8 8 6 9 9 10 21 21 11 22 22 11 12 12 10 23 23 13 24 24 14 25 25 2 13 13 108.4468 107.2493 110.7272 110.6796 110.6966 110.6547 106.8723 105.0718 111.6004 111.5963 111.1539 111.114 106.4069 105.0477 111.6968 111.7002 111.104 111.1369 106.2637 111.1988 128.1388 120.6623 111.4295 128.4678 120.1027 119.9749 119.977 120.048 119.2586 120.6265 120.1149 118.6613 123.1575 118.1812 121.3402 119.8982 118.7616 127.4877 116.3681 116.1443 120.4616 123.2619 116.2766 121.35 110.8577 127.7923 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 26 26 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 17 17 18 18 3 3 19 19 20 20 4 4 8 8 4 4 7 7 5 5 6 6 6 6 21 21 7 7 22 22 8 8 12 12 8 8 11 11 10 10 24 24 12 12 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 13 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 21 10 21 11 22 11 22 11 12 11 12 10 23 10 23 9 23 9 23 13 24 13 24 14 25 14 25 1 2 1 -0.0011 -180.0052 -0.5263 -121.0957 119.9927 -121.4014 118.0292 -0.8824 120.2697 -0.2997 -119.2113 0.5268 -120.0202 121.1152 121.4212 0.8743 -117.9903 -120.285 119.1681 0.3035 0.3343 -179.7133 121.1978 -58.8497 -120.5026 59.4499 -0.3361 179.6909 120.6014 -59.3716 -121.2956 58.7314 0.0012 179.9768 -179.9553 0.0202 -179.9633 0.0682 -0.0148 -179.9833 179.9651 -0.0506 -0.0059 179.9784 -0.0046 179.9843 179.9639 -0.0471 -0.0138 179.988 180.0018 0.0036 0.019 -179.9828 -179.9704 0.0277 -0.0943 179.9087 179.8947 -0.1023 -179.9993 -0.0341 -0.0023 179.9629 179.9739 -0.0306 0.0063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:3,5,4,11,12,9,13,8,10,7,6,14,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s7;s8;s9s10;s10;s12;s1s2s13;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236986 0.000000 8.807986 9.057132 0.000000 7.418551 7.843362 1.550341 0.000000 8.797475 8.706248 1.550255 2.498827 0.000000 6.505167 6.632548 2.425596 1.502286 2.408524 0.000000 7.417820 7.218618 2.424878 2.408287 1.501432 1.418602 0.000000 5.153422 5.284636 3.785425 2.597459 3.719302 1.385271 2.438097 0.000000 7.204420 6.639346 3.787912 3.720293 2.600884 2.437381 1.387823 2.833829 0.000000 4.817823 4.426475 4.780347 3.849854 4.281240 2.408948 2.792603 1.413545 2.441601 0.000000 5.985905 5.259859 4.773237 4.274608 3.842981 2.785298 2.402708 2.441035 1.403723 1.403009 0.000000 3.593880 2.957928 6.180043 5.102850 5.749650 3.763512 4.260909 2.508548 3.772192 1.468768 2.472970 0.000000 2.334504 2.438435 6.771395 5.505869 6.583759 4.377354 5.154391 3.015199 4.884181 2.486086 3.678385 1.342511 0.000000 1.380983 1.211659 8.229704 6.941054 8.023651 5.831148 6.573440 4.459314 6.183313 3.828700 4.879137 2.444938 1.467390 0.000000 9.523199 9.728937 1.102078 2.197037 2.196978 3.186879 3.185703 4.491789 4.492508 5.504463 5.495523 6.880371 7.500524 8.933161 0.000000 9.308877 9.719964 1.102075 2.196996 2.196937 3.185864 3.185617 4.489607 4.494130 5.503481 5.498381 6.879504 7.366695 8.829543 1.767437 0.000000 7.251477 7.966383 2.207440 1.104956 3.262607 2.164214 3.167730 2.950985 4.407527 4.260525 4.838035 5.381001 5.548631 6.957791 2.934895 2.342742 0.000000 7.523756 7.975659 2.207511 1.105022 3.261591 2.164049 3.166075 2.952596 4.403851 4.259800 4.832634 5.380223 5.723764 7.087458 2.342858 2.935817 1.769572 0.000000 9.505435 9.228860 2.207741 3.262523 1.105104 3.167885 2.163560 4.406393 2.954170 4.842287 4.251923 6.288787 7.241019 8.642159 2.343170 2.935500 4.165211 3.769711 0.000000 9.290363 9.219272 2.207778 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6.423767 4.126625 5.103849 2.828191 5.099082 2.792565 4.092082 2.150520 1.093000 2.173790 7.156912 6.884948 4.892536 5.267561 7.190452 6.919413 2.314598 6.094306 4.565271 3.118636 0.000000 0.993852 2.351689 9.791851 8.400556 9.758311 7.475073 8.359883 6.112969 8.081465 5.703612 6.815526 4.395098 3.223821 1.983862 10.494641 10.301945 8.238724 8.477527 10.444050 10.250084 5.557809 8.956637 6.852495 4.633458 3.421273 0.000000 1.9959299 0.2790474 0.2484305 -9.91272 -9.91206 -9.91097 -9.90862 -9.90664 -9.90650 -9.90174 -9.90092 -9.89896 -1.02198 -0.93318 -0.80640 -0.76124 -0.72588 -0.69559 -0.66412 -0.63757 -0.60367 -0.56382 -0.53004 -0.52877 -0.49456 -0.47051 -0.44106 -0.43029 -0.42810 -0.40671 -0.39975 -0.39677 -0.38079 -0.36924 -0.36400 -0.35636 -0.33924 -0.32766 -0.31379 -0.31301 -0.30811 -0.30128 -0.29457 -0.26878 -0.26040 -0.22850 -0.22491 -0.20737 -0.09089 -0.04173 -0.01761 0.04261 0.05101 0.07877 0.08264 0.09181 0.09975 0.11285 0.12194 0.12814 0.12995 0.14171 0.15218 0.15588 0.17379 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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 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 -18.79351 -18.75092 -10.02451 -9.92397 -9.91872 -9.91272 -9.91206 -9.91097 -9.90862 -9.90664 -9.90650 -9.90174 -9.90092 -9.89896 -1.02198 -0.93318 -0.80640 -0.76124 -0.72588 -0.69559 -0.66412 -0.63757 -0.60367 -0.56382 -0.53004 -0.52877 -0.49456 -0.47051 -0.44106 -0.43029 -0.42810 -0.40671 -0.39975 -0.39677 -0.38079 -0.36924 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10.611441 8.547410 8.552578 10.530324 10.535585 5.690502 9.066824 6.882946 4.554792 3.464105 0.000000 1.9860013 0.2710311 0.2395583 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5272 LenP2D= 17940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.56D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.848565437113 -613.942869485705 -0.094304048592 -614.027500584367 -0.084631098662 -613.442368571204 0.585132013163 -614.067381267213 -0.625012696009 -614.121403217562 -0.054021950348 -614.124493523235 -0.003090305674 -614.124787456453 -0.000293933218 -614.124820351690 -0.000032895237 -614.124826049523 -0.000005697833 -614.124738530152 0.000087519371 -614.124738497357 0.000000032795 -614.124738729200 -0.000000231844 -614.124738797792 -0.000000068591 -614.124738814508 -0.000000016717 -614.124738815101 -0.000000000593 -614.124738815118 -0.000000000018 -614.124738815140 -0.000000000022 -614.124738815 18 6.117451981413e+02 -3.021116064067e+03 1.000571136964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37110217e+00 -4.03006991e-01 -1.78978913e-01 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004518541 -0.030968101 -0.013083587 0.028631632 0.061166040 0.027901173 -0.008919908 -0.005231671 -0.000175897 -0.000034272 -0.010084578 0.001451317 -0.008485352 0.005063036 -0.000924581 -0.009070458 0.002093678 -0.001797501 -0.003872329 -0.011026289 0.000531619 0.004694681 -0.001282900 -0.001801576 0.004276169 0.009880676 -0.001223403 0.015218131 -0.003534299 0.002923859 -0.004084931 0.011074601 0.001540944 -0.018285633 0.017710075 0.005076320 0.015255711 -0.013855611 -0.002393567 -0.022576240 -0.037645465 -0.016971190 -0.000934007 -0.000421914 0.000599021 -0.000817801 -0.000572693 -0.000655377 0.000839020 -0.001188198 -0.000307497 0.000682312 -0.001113449 0.000700384 -0.000776334 0.001372656 0.000319898 -0.000544624 0.001336682 -0.000745833 0.002728898 -0.004033540 0.001697947 -0.002878834 0.004845419 -0.000832955 0.003870878 0.003033844 0.000227407 0.004107208 -0.001325509 -0.003134682 -0.001579482 0.000565876 -0.000517453 -0.001962977 0.004141634 0.001595208 0.061166040 0.011894196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.135402531084 -614.135436833455 -0.000034302371 -614.135434756210 0.000002077245 -614.135437208286 -0.000002452077 -614.135437217576 -0.000000009290 -614.135437245184 -0.000000027607 -614.135437245784 -0.000000000600 -614.135437245804 -0.000000000020 -614.135437245823 -0.000000000019 -614.135437246 9 6.110730885493e+02 -3.000600204779e+03 9.906871597135e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 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 -18.799510 -18.752371 -10.026667 -9.927451 -9.926186 -9.920671 -9.918447 -9.915842 -9.915797 -9.914272 -9.913644 -9.908148 -9.906827 -9.904871 -1.001450 -0.920898 -0.801867 -0.756856 -0.721088 -0.692887 -0.663727 -0.637310 -0.601166 -0.563040 -0.530919 -0.527638 -0.492823 -0.468100 -0.437823 -0.429363 -0.428043 -0.407478 -0.399566 -0.384431 -0.380166 -0.368094 -0.365501 -0.349111 -0.343167 -0.328266 -0.315694 -0.315231 -0.311821 -0.305214 -0.297238 -0.269197 -0.259273 -0.228921 -0.224327 -0.207197 -0.101045 -0.046330 -0.020918 0.036029 0.049769 0.073063 0.079815 0.092698 0.096223 0.102542 0.114596 0.124133 0.125983 0.135407 0.146963 0.148953 0.161038 0.171113 0.185029 0.201378 0.214204 0.218766 0.232047 0.234991 0.246001 0.249074 0.267076 0.267696 0.272233 0.280055 0.281395 0.295561 0.298452 0.301246 0.306915 0.322122 0.324043 0.335536 0.349556 0.356126 0.367769 0.369096 0.376165 0.386578 0.401605 0.403854 0.408942 0.414802 0.431179 0.435655 0.437356 0.451742 0.468786 0.469795 0.479778 0.504084 0.508773 0.524507 0.529063 0.541408 0.579492 0.587140 0.609681 0.615848 0.640787 0.658346 0.694670 0.709477 0.751929 0.758339 0.762419 0.781564 0.800450 0.828487 0.835184 0.907538 0.914908 0.930925 0.957137 0.967796 0.971437 0.978186 1.009333 1.015810 1.033820 1.048285 1.097440 1.121267 1.158127 1.165979 1.188807 1.193011 1.253860 1.281535 1.317649 1.416615 1.439660 1.499723 1.567775 1.721239 22.270136 22.425994 22.504116 22.553464 22.578661 22.615970 22.631074 22.671869 22.688370 22.735481 22.738876 22.799008 41.463247 41.546614 29.116389 29.117525 15.957633 15.954341 15.954680 15.954033 15.953424 15.953946 15.954733 15.953507 15.954601 15.957200 15.957201 15.958727 2.503966 2.846648 1.456817 1.481110 1.543054 1.586218 1.587907 1.514648 1.681649 1.519300 1.290205 1.642838 1.531127 1.164364 1.442256 0.854926 1.386115 1.428576 2.193156 1.532998 1.314011 1.471571 0.972324 1.471785 0.976539 2.115168 1.411355 1.445499 1.438603 1.086316 1.430950 1.697502 1.865739 1.177578 2.435682 1.340104 1.621393 1.389857 1.771780 1.859499 1.566861 1.118776 0.981037 1.130378 1.601867 1.209373 1.243445 1.326985 1.183148 1.179647 1.313478 1.396404 2.513053 1.232612 1.337456 1.027495 1.076568 1.651145 1.036572 1.511745 1.238388 1.324091 1.494604 1.284692 1.875782 1.713169 1.678970 1.343481 1.300004 1.217983 1.336552 1.114244 1.780206 1.987695 2.168991 1.241412 2.110909 1.275075 1.453119 2.136180 1.254893 2.048694 2.050886 2.543084 2.107248 2.065355 1.494055 2.549890 1.699691 1.917615 2.436962 1.543675 2.079557 1.519882 2.389913 2.491065 2.345039 2.676755 2.566898 2.602218 3.128524 2.641300 1.959040 2.700208 2.488477 2.238250 2.679267 2.643496 2.564481 2.515390 2.556550 3.013823 3.064787 3.004873 3.062768 2.967297 2.956285 3.034524 2.834610 2.464140 2.744434 2.866769 2.678135 2.610459 2.784975 3.064940 2.738317 2.815202 2.756484 2.691209 2.747540 2.808406 2.921306 2.893054 4.843322 5.147253 57.412189 57.405946 57.407084 57.413581 57.407057 57.408912 57.396815 57.392092 57.380244 57.395680 57.394446 57.384557 105.854875 105.842128 6.110730885493D+02 PT1138.300S 2018-03-20T03:25:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C H H H H H H H H H H H H -0.437668 -0.226731 -0.450577 -0.565569 -0.553692 0.259358 0.262167 -0.544781 -0.399311 0.482240 -0.421686 -0.267610 -0.320321 0.142214 0.229292 0.229237 0.232829 0.233659 0.233477 0.233608 0.259907 0.248748 0.244209 0.258682 0.262497 0.375823 0.00000 -9.92067 -9.91845 -9.91584 -9.91580 -9.91427 -9.91364 -9.90815 -9.90683 -9.90487 -1.00145 -0.92090 -0.80187 -0.75686 -0.72109 -0.69289 -0.66373 -0.63731 -0.60117 -0.56304 -0.53092 -0.52764 -0.49282 -0.46810 -0.43782 -0.42936 -0.42804 -0.40748 -0.39957 -0.38443 -0.38017 -0.36809 -0.36550 -0.34911 -0.34317 -0.32827 -0.31569 -0.31523 -0.31182 -0.30521 -0.29724 -0.26920 -0.25927 -0.22892 -0.22433 -0.20720 -0.10105 -0.04633 -0.02092 0.03603 0.04977 0.07306 0.07982 0.09270 0.09622 0.10254 0.11460 0.12413 0.12598 0.13541 0.14696 0.14895 0.16104 0.17111 0.18503 0.20138 0.21420 0.21877 0.23205 0.23499 0.24600 0.24907 0.26708 0.26770 0.27223 0.28005 0.28139 0.29556 0.29845 0.30125 0.30691 0.32212 0.32404 0.33554 0.34956 0.35613 0.36777 0.36910 0.37617 0.38658 0.40160 0.40385 0.40894 0.41480 0.43118 0.43565 0.43736 0.45174 0.46879 0.46980 0.47978 0.50408 0.50877 0.52451 0.52906 0.54141 0.57949 0.58714 0.60968 0.61585 0.64079 0.65835 0.69467 0.70948 0.75193 0.75834 0.76242 0.78156 0.80045 0.82849 0.83518 0.90754 0.91491 0.93092 0.95714 0.96780 0.97144 0.97819 1.00933 1.01581 1.03382 1.04828 1.09744 1.12127 1.15813 1.16598 1.18881 1.19301 1.25386 1.28154 1.31765 1.41661 1.43966 1.49972 1.56778 1.72124 22.27014 22.42599 22.50412 22.55346 22.57866 22.61597 22.63107 22.67187 22.68837 22.73548 22.73888 22.79901 41.46325 41.54661 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 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 -18.79951 -18.75237 -10.02667 -9.92745 -9.92619 -9.92067 -9.91845 -9.91584 -9.91580 -9.91427 -9.91364 -9.90815 -9.90683 -9.90487 -1.00145 -0.92090 -0.80187 -0.75686 -0.72109 -0.69289 -0.66373 -0.63731 -0.60117 -0.56304 -0.53092 -0.52764 -0.49282 -0.46810 -0.43782 -0.42936 -0.42804 -0.40748 -0.39957 -0.38443 -0.38017 -0.36809 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|26 H 1S|2S 1.13238 0.85936 0.95465 0.89411 1.02645 1.14359 1.26849 0.24461 0.38500 0.52652 1.13254 0.85918 0.97593 0.85267 1.23978 1.09957 1.03510 0.39643 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0.51618 0.25494 0.51218 0.25429 0.51215 0.25416 0.51136 0.25429 0.51140 0.25441 0.51651 0.24298 0.51559 0.24137 0.51515 0.24850 0.51041 0.22785 0.51204 0.24025 0.47478 0.14966 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 26 O O C C C C C C C C C C C C H H H H H H H H H H H H -0.435154 -0.260441 -0.447173 -0.559747 -0.547007 0.258324 0.247413 -0.533406 -0.393893 0.528759 -0.412816 -0.275892 -0.317642 0.150598 0.228518 0.228875 0.233533 0.233687 0.234354 0.234198 0.240507 0.243047 0.236353 0.261737 0.247707 0.375562 0.00000 -1.59195936e+00 -4.46721483e-01 -4.18159180e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0464 -1.1355 -0.0106 4.2027 -77.4824 -78.0760 -84.6941 -6.4861 0.2254 -0.1422 2.6018 2.0081 -4.6099 -6.4861 0.2254 -0.1422 -4.4732 19.4798 3.4406 -17.4152 -45.9759 1.8412 1.9282 -1.2223 0.5037 0.0806 -4206.3139 -728.4436 -108.6919 -349.8794 -9.0489 -18.4410 4.2091 -19.0946 5.6249 -955.9166 -794.5300 -149.1135 0.4032 -6.2338 0.1533 0 -614.1354372 9.047E-9 2.607E-5 1.9343449,1.4929917,-3.4273366,-4.8222673,0.1675584,-0.1056999 C01 [X(C12H12O2)] -1.5919594 -0.4467215 -0.0041816 @ 0.000038390 -0.000072443 0.000001519 -0.000004270 -0.000019537 0.000003643 -0.000013031 -0.000014086 0.000029375 -0.000005105 -0.000032753 -0.000028182 -0.000033935 0.000013486 -0.000038920 -0.000028334 0.000028541 0.000013158 0.000023440 -0.000021932 0.000011596 0.000007326 -0.000023687 -0.000032454 -0.000016959 -0.000007783 -0.000014933 -0.000013218 0.000023053 0.000018880 0.000016242 0.000000555 0.000009564 0.000005845 0.000027132 -0.000020851 -0.000078300 -0.000046220 0.000023662 0.000028840 0.000125895 -0.000012259 -0.000009368 -0.000010611 -0.000013349 0.000026214 0.000008747 -0.000017766 0.000000934 -0.000013437 0.000010981 0.000004176 0.000012588 0.000014484 0.000021302 -0.000011674 0.000019859 -0.000014540 0.000005742 0.000016898 0.000025428 0.000006750 0.000016274 0.000001706 0.000011350 0.000002623 -0.000013234 0.000009004 0.000000902 0.000010842 -0.000001734 -0.000003660 -0.000011473 0.000004616 -0.000012015 0.000031080 -0.000001564 0.000000973 176.12719999999996 AuxInfo=1/0/N:3,5,4,11,12,9,13,8,10,7,6,14,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s7;s8;s9s10;s10;s12;s1s2s13;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000275729 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:3,5,4,11,12,9,13,8,10,7,6,14,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s7;s8;s9s10;s10;s12;s1s2s13;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25607.inp" -scrdir="/scratch/" chk=000275729-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 000275729 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000124 0.000028 0.018452 0.005822 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.814317e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 784.7045184207 164 384 164 50 50 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 26 26 26 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 0 176.12719999999996 AuxInfo=1/0/N:3,5,4,11,12,9,13,8,10,7,6,14,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s7;s8;s9s10;s10;s12;s1s2s13;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329380 0.000000 9.033261 9.164417 0.000000 7.607564 7.971216 1.568967 0.000000 9.025758 8.754441 1.568897 2.526448 0.000000 6.683472 6.711493 2.453015 1.521291 2.429986 0.000000 7.613686 7.242063 2.450632 2.428710 1.518834 1.421422 0.000000 5.288020 5.361654 3.831843 2.631641 3.758201 1.404399 2.455373 0.000000 7.379352 6.588399 3.838062 3.761354 2.639575 2.454823 1.411694 2.845701 0.000000 4.916847 4.406492 4.854163 3.907251 4.349351 2.452308 2.842590 1.427608 2.473686 0.000000 6.131080 5.191356 4.831706 4.323352 3.889964 2.813936 2.434809 2.455324 1.410382 1.427004 0.000000 3.656281 2.942422 6.259479 5.172969 5.815128 3.816033 4.307135 2.544724 3.790994 1.465785 2.482036 0.000000 2.373310 2.452547 6.911076 5.611165 6.734855 4.482956 5.284200 3.082508 5.007230 2.543921 3.787241 1.370411 0.000000 1.411590 1.258781 8.379727 7.077048 8.157301 5.945889 6.681332 4.549061 6.257178 3.867138 4.933649 2.466395 1.470377 0.000000 9.648634 9.843726 1.103526 2.214719 2.214266 3.217062 3.214567 4.541591 4.547904 5.582216 5.560280 6.965089 7.577030 9.039048 0.000000 9.637423 9.829869 1.103545 2.214124 2.213745 3.208623 3.206155 4.531109 4.537267 5.569832 5.547787 6.952085 7.565098 9.026462 1.772706 0.000000 7.560202 8.115333 2.228028 1.106473 3.294935 2.180254 3.188264 2.979616 4.445495 4.308775 4.880323 5.445816 5.721666 7.153415 2.953561 2.366011 0.000000 7.565352 8.119074 2.228023 1.106536 3.287179 2.179800 3.183441 2.982457 4.441100 4.309757 4.878376 5.448184 5.725634 7.157678 2.366858 2.959564 1.772106 0.000000 9.625574 9.251063 2.229553 3.288663 1.106962 3.185299 2.177834 4.439103 2.990055 4.904441 4.295448 6.346213 7.321989 8.714275 2.368199 2.960405 4.196475 3.794075 0.000000 9.631240 9.253350 2.229552 3.296352 1.106904 3.190038 2.178203 4.443595 2.986886 4.906462 4.294250 6.348534 7.326374 8.718236 2.954358 2.367444 3.814251 4.196424 1.771133 0.000000 4.706033 5.244548 4.350680 2.902129 4.599933 2.170777 3.447430 1.096158 3.941838 2.192438 3.453239 2.792085 2.805313 4.239295 4.985764 4.976147 2.993450 3.000130 5.303656 5.309407 0.000000 8.302762 7.302121 4.370799 4.612463 2.925211 3.452396 2.184104 3.941634 1.095940 3.463867 2.177458 4.659107 5.946525 7.109126 5.006716 4.996912 5.319885 5.314251 3.023635 3.016632 5.037775 0.000000 6.242917 4.906184 5.867889 5.419419 4.803727 3.910784 3.430819 3.445283 2.175921 2.178493 1.096895 2.667574 4.037322 4.921447 6.578333 6.565185 5.960876 5.958820 5.104027 5.101403 4.355913 2.507015 0.000000 3.992739 2.579622 7.028714 6.080643 6.382968 4.641353 4.866833 3.498404 4.051771 2.189064 2.642446 1.100360 2.101837 2.615679 7.740711 7.726651 6.404836 6.406595 6.833496 6.833959 3.873661 4.723549 2.353815 0.000000 2.480382 3.366550 6.557344 5.128617 6.631084 4.242468 5.287320 2.872947 5.302108 2.873149 4.270641 2.172250 1.093798 2.186871 7.182227 7.172144 5.129293 5.134019 7.272423 7.278718 2.226512 6.329326 4.746091 3.105955 0.000000 0.995076 2.384959 10.004703 8.592625 9.948429 7.634274 8.512210 6.232900 8.189612 5.756593 6.889537 4.410636 3.230385 1.967661 10.623166 10.611441 8.547410 8.552578 10.530324 10.535585 5.690502 9.066825 6.882946 4.554793 3.464105 0.000000 C12H12O2 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 0 176.12719999999996 AuxInfo=1/0/N:3,5,4,11,12,9,13,8,10,7,6,14,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26OO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s7;s8;s9s10;s10;s12;s1s2s13;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9860014 0.2710311 0.2395583 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= 5886 NPrTT= 30220 LenC2= 5272 LenP2D= 17940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.56D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.871373434309 -613.956170257724 -0.084796823415 -614.003954104770 -0.047783847046 -613.577178481007 0.426775623762 -614.100796747351 -0.523618266344 -614.132504535192 -0.031707787841 -614.135411924067 -0.002907388874 -614.135554160247 -0.000142236181 -614.135574429732 -0.000020269484 -614.135578427583 -0.000003997851 -614.135433658848 0.000144768735 -614.135433714643 -0.000000055795 -614.135433826951 -0.000000112308 -614.135433938150 -0.000000111199 -614.135433960996 -0.000000022846 -614.135433961840 -0.000000000844 -614.135433961961 -0.000000000121 -614.135433961969 -0.000000000008 -614.135433962 18 6.110730961901e+02 -3.000600227770e+03 9.906871791977e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790958. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 7.95D+02 2.54D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 1.77D+02 2.81D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 8.81D-01 1.22D-01. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 7.07D-04 4.00D-03. 53 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 9.05D-08 3.42D-05. 7 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 7.69D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 1.51D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.241 -11.559 137.712 -0.044 -0.029 65.521 473.935 -44.321 294.410 -0.153 -0.116 103.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT992.500S 2018-03-20T03:29:27.000+01:00 -18.79951 -18.75237 -10.02667 -9.92745 -9.92619 -9.92067 -9.91845 -9.91584 -9.91580 -9.91427 -9.91364 -9.90815 -9.90683 -9.90487 -1.00145 -0.92090 -0.80187 -0.75686 -0.72109 -0.69289 -0.66373 -0.63731 -0.60117 -0.56304 -0.53092 -0.52764 -0.49282 -0.46810 -0.43782 -0.42936 -0.42804 -0.40748 -0.39957 -0.38443 -0.38017 -0.36809 -0.36550 -0.34911 -0.34317 -0.32827 -0.31569 -0.31523 -0.31182 -0.30521 -0.29724 -0.26920 -0.25927 -0.22892 -0.22433 -0.20720 -0.10105 -0.04633 -0.02092 0.03603 0.04977 0.07306 0.07982 0.09270 0.09622 0.10254 0.11460 0.12413 0.12598 0.13541 0.14696 0.14895 0.16104 0.17111 0.18503 0.20138 0.21421 0.21877 0.23205 0.23499 0.24600 0.24907 0.26708 0.26770 0.27223 0.28005 0.28139 0.29556 0.29845 0.30125 0.30691 0.32213 0.32404 0.33554 0.34956 0.35613 0.36777 0.36910 0.37616 0.38658 0.40161 0.40385 0.40894 0.41480 0.43118 0.43565 0.43736 0.45174 0.46878 0.46980 0.47978 0.50408 0.50877 0.52451 0.52906 0.54141 0.57949 0.58714 0.60968 0.61584 0.64079 0.65835 0.69467 0.70947 0.75193 0.75834 0.76242 0.78156 0.80045 0.82849 0.83519 0.90754 0.91491 0.93093 0.95714 0.96780 0.97144 0.97818 1.00933 1.01581 1.03382 1.04829 1.09745 1.12127 1.15813 1.16598 1.18881 1.19301 1.25386 1.28154 1.31765 1.41661 1.43966 1.49972 1.56777 1.72124 22.27014 22.42599 22.50412 22.55346 22.57866 22.61597 22.63107 22.67187 22.68837 22.73548 22.73888 22.79901 41.46325 41.54661 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 26 O O C C C C C C C C C C C C H H H H H H H H H H H H -0.435154 -0.260441 -0.447158 -0.559750 -0.547008 0.258339 0.247383 -0.533406 -0.393871 0.528765 -0.412825 -0.275889 -0.317636 0.150592 0.228514 0.228872 0.233533 0.233683 0.234356 0.234199 0.240504 0.243041 0.236357 0.261733 0.247704 0.375562 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 O O C C C C C C C C C C C C -0.059592 -0.260441 0.010228 -0.092534 -0.078453 0.258339 0.247383 -0.292902 -0.150830 0.528765 -0.176468 -0.014155 -0.069932 0.150592 0.00000 -1.59563110e+00 -4.33357082e-01 1.75928826e-03 2.59240811e+02 -1.15590048e+01 1.37711855e+02 -4.43821166e-02 -2.86582361e-02 6.55212967e+01 -127.3671 -3.6112 -3.3389 0.0003 0.0005 0.0007 4.9231 41.9459 60.4625 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 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|A|A|A -127.3524 41.8538 60.4585 78.0548 140.7993 180.3058 198.2107 199.8393 278.7024 337.6925 392.9121 418.7765 496.1340 507.6030 535.0126 564.6641 589.4715 615.4844 681.6656 683.6394 715.3521 744.3455 772.5288 796.7929 830.2682 880.6607 888.8871 908.7783 914.6075 924.7584 956.8120 961.5893 1013.5382 1032.1091 1039.6296 1050.0406 1107.6258 1143.8487 1151.0781 1199.5904 1199.8047 1217.8131 1227.5593 1236.7706 1247.6522 1283.8245 1291.9152 1303.7764 1319.9124 1342.3048 1389.3811 1439.1363 1454.1884 1461.2270 1487.2717 1493.4678 1578.4260 1613.0219 1631.8451 1647.7842 2984.3151 2987.4626 3024.0258 3026.3281 3032.3097 3082.0706 3098.5735 3122.1574 3131.3290 3145.4359 3165.1686 3526.1207 1.5959 5.4459 5.3559 5.6131 3.1752 2.5218 7.8080 3.3075 5.9162 3.0073 4.2289 2.5760 5.4823 4.6944 2.3841 5.0496 1.3534 5.8072 3.1892 6.0273 2.2552 1.2972 5.4334 4.7355 1.3931 1.4573 1.7825 3.5332 1.5643 4.3069 3.1271 1.3535 1.2173 3.5150 1.7747 2.1518 3.0841 1.2013 1.6389 1.3343 1.2016 1.3862 1.4026 1.0694 1.7761 1.3798 2.2244 1.6110 1.4502 2.7526 4.2471 4.0878 1.1495 1.0891 1.1444 2.4194 6.6439 6.9693 7.8368 5.7381 1.0598 1.0598 1.0628 1.1018 1.1021 1.1048 1.0898 1.0874 1.0915 1.0971 1.0916 1.0640 0.0152 0.0056 0.0115 0.0201 0.0371 0.0483 0.1807 0.0778 0.2708 0.2021 0.3847 0.2662 0.7951 0.7127 0.4021 0.9486 0.2771 1.2961 0.8731 1.6597 0.6800 0.4235 1.9105 1.7714 0.5658 0.6659 0.8298 1.7193 0.7710 2.1701 1.6867 0.7374 0.7367 2.2061 1.1301 1.3979 2.2293 0.9261 1.2794 1.1313 1.0191 1.2113 1.2453 0.9637 1.6290 1.3399 2.1875 1.6135 1.4886 2.9221 4.8305 4.9882 1.4322 1.3701 1.4914 3.1794 9.7526 10.6837 12.2955 9.1795 5.5612 5.5727 5.7260 5.9455 5.9707 6.1831 6.1647 6.2453 6.3059 6.3951 6.4435 7.7943 0.5423 0.9798 0.0171 0.0710 0.6422 0.1364 1.7475 3.9257 0.3068 4.0367 7.9697 2.9908 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