Gaussian 09 GINC-KIMIK2024 CBGUSER 000096769 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.16879999999986 0 1 AuxInfo=1/0/N:18,19,15,16,12,14,9,17,6,7,8,5,10,13,11,20,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s8;s1s9;s6s10;s2s11;s6s13;s7;s8;s1s2;s15;s16s18;s3s4s10;s9;s12;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15480.inp" -scrdir="/scratch/" chk=000096769.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 000096769 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 11 17 13 17 20 30 20 6 7 9 12 14 8 15 10 16 11 21 12 20 13 22 14 23 18 24 19 25 26 27 19 28 29 1.3611 1.4423 1.36 1.442 1.3584 0.9809 1.2309 1.4311 1.4389 1.4191 1.3959 1.4068 1.4196 1.4178 1.3975 1.4053 1.3816 1.0851 1.3911 1.462 1.3681 1.0899 1.3761 1.0865 1.3975 1.087 1.3913 1.0878 1.0961 1.096 1.3861 1.0861 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 11 13 20 6 6 7 5 5 12 5 5 8 7 7 10 5 5 11 8 8 12 1 1 9 6 6 10 2 2 11 6 6 13 7 7 18 8 8 19 1 1 1 2 2 26 15 15 19 16 16 18 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 17 17 30 7 9 9 12 14 14 8 15 15 10 16 16 11 21 21 12 20 20 9 13 13 10 22 22 11 14 14 13 23 23 18 24 24 19 25 25 2 26 27 26 27 27 19 28 28 18 29 29 4 10 10 100.9319 100.9221 111.8804 119.0512 117.2631 123.6857 119.8229 121.1601 119.017 119.2241 124.143 116.633 120.0379 120.5803 119.3817 119.8574 121.9389 118.2037 120.9806 122.8797 116.1397 125.8834 112.4126 121.704 120.8833 119.8483 119.2684 112.5263 126.145 121.3287 118.6867 121.3769 119.9364 122.1936 121.1364 116.67 121.0588 121.8562 117.085 113.2071 108.6948 108.6937 108.7042 108.6982 108.7595 119.9773 119.9135 120.1092 119.557 120.2011 120.2419 122.6871 112.1829 125.13 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 11 11 11 17 17 13 13 13 30 30 7 7 9 9 6 6 9 9 6 6 7 7 5 5 14 14 5 5 12 12 5 5 15 15 5 5 8 8 7 7 16 16 7 7 10 10 5 5 21 21 8 8 20 20 8 8 12 12 1 1 9 9 2 2 11 11 7 7 24 24 8 8 25 25 15 15 28 28 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 11 11 17 17 17 13 13 17 17 17 20 20 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 8 8 8 8 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 12 12 12 12 20 20 20 20 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 9 13 2 26 27 11 14 1 26 27 4 10 12 14 12 14 8 15 8 15 11 21 11 21 10 22 10 22 13 23 13 23 10 16 10 16 18 24 18 24 12 20 12 20 19 25 19 25 1 13 1 13 6 22 6 22 3 4 3 4 2 14 2 14 6 23 6 23 19 28 19 28 18 29 18 29 16 29 16 29 179.9799 -0.0058 0.0094 -120.8831 120.8935 0.0053 -179.9876 -0.0092 120.8779 -120.8908 -0.0733 179.9768 -0.0012 -179.9843 -179.9975 0.0194 -0.0058 -179.9997 179.9903 -0.0037 -0.0057 179.9996 179.9982 0.0035 0.0089 179.9909 179.9924 -0.0256 -0.0199 179.9817 179.9968 -0.0015 0.0052 179.9837 179.9997 -0.0219 179.9945 0.006 0.0004 -179.9881 0.0024 179.9895 -179.9764 0.0107 0.028 179.9862 -179.9933 -0.0352 -179.9919 -0.0075 0.003 179.9875 -0.0096 -179.9917 -179.9975 0.0204 -90.0483 90.0032 89.9394 -90.0091 0.0004 179.9937 -179.986 0.0073 179.9988 -0.0028 0.0065 -179.9952 0.0158 -179.9977 -179.9953 -0.0088 -0.0115 179.9855 -179.9715 0.0254 -0.0101 179.9929 -179.9967 0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 180 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8718 LenP2D= 28975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.65D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.01095 0.01344 0.01747 0.01779 0.01826 0.01892 0.01942 0.01946 0.01981 0.02049 0.02060 0.02120 0.02131 0.02151 0.02178 0.02189 0.02194 0.02210 0.02218 0.02237 0.02267 0.02360 0.02395 0.05875 0.07547 0.09469 0.11620 0.11895 0.15102 0.15388 0.15656 0.15982 0.16001 0.16039 0.16132 0.16206 0.20930 0.21996 0.22650 0.22821 0.23635 0.23983 0.24512 0.24772 0.24931 0.25013 0.25918 0.28027 0.29281 0.33948 0.34117 0.34486 0.34685 0.35203 0.35231 0.35279 0.35326 0.35361 0.35554 0.36122 0.37804 0.38395 0.38879 0.39863 0.40372 0.41539 0.42764 0.43167 0.43436 0.44981 0.45126 0.45795 0.45977 0.47174 0.47291 0.47969 0.48660 0.49273 0.49854 0.52419 0.54826 0.63488 0.84948 RFO step: Lambda=-6.86469509D-08. 1 2 0.00054498 0.00000019 0.00000017 0.00000008 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 R28 R29 R30 R31 R32 R33 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 A47 A48 A49 A50 A51 A52 A53 A54 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.66704 2.81322 2.67175 2.80842 2.67064 1.87927 2.37887 2.73151 2.76723 2.71429 2.70480 2.72218 2.73846 2.70298 2.76530 2.70798 2.61858 2.06107 2.63610 2.81078 2.68881 2.06603 2.60971 2.06533 2.64297 2.06640 2.64470 2.06232 2.08394 2.08501 2.68675 2.07002 2.07004 1.84960 1.84759 1.87626 2.07297 2.07540 2.13482 2.08467 2.11847 2.08004 2.10371 2.11262 2.06685 2.07245 2.07245 2.13828 2.06130 2.13271 2.08917 2.09092 2.13562 2.05665 2.21833 1.92328 2.14157 2.14165 2.07051 2.07102 1.92547 2.23972 2.11799 2.05162 2.10302 2.12854 2.12437 2.09288 2.06593 2.11538 2.06786 2.09994 1.87855 1.90043 1.90040 1.90367 1.90417 1.97428 2.08978 2.09471 2.09869 2.09752 2.09041 2.09525 2.08007 1.96260 2.24052 -3.13218 0.01294 -0.02157 -2.08293 2.04037 -0.01456 3.13051 0.02213 2.08140 -2.03737 -0.00074 3.14036 0.00103 -3.14061 -3.14103 0.00052 0.00043 -3.14137 -3.14068 0.00071 -0.00013 -3.14128 3.14098 -0.00017 -0.00164 3.13922 3.14000 -0.00232 -0.00007 3.14090 3.14147 -0.00074 -0.00134 3.14042 3.14045 -0.00097 -3.14101 -0.00020 0.00038 3.14120 0.00079 -3.13980 -3.14098 0.00162 0.00101 -3.14076 -3.14041 0.00101 -3.13837 -0.00071 0.00279 3.14046 0.00070 -3.14015 3.14134 0.00048 3.13684 -0.00530 -0.00376 3.13728 0.00105 3.13945 -3.13721 0.00119 3.13702 -0.00395 -0.00075 3.14146 0.00022 3.14135 -3.14061 0.00052 -0.00042 3.14105 3.14135 -0.00036 -0.00020 3.14151 -3.14134 0.00038 0.00003 0.00003 0.00002 0.00001 -0.00005 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00004 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00007 -0.00002 -0.00002 -0.00003 -0.00001 -0.00010 -0.00018 -0.00008 -0.00019 -0.00009 0.00027 0.00032 0.00028 0.00033 0.00009 0.00013 0.00007 0.00011 -0.00004 0.00003 -0.00014 -0.00007 0.00004 0.00001 0.00014 0.00011 -0.00014 -0.00004 -0.00019 -0.00009 0.00001 0.00006 0.00006 0.00011 -0.00008 -0.00007 -0.00018 -0.00017 0.00006 0.00008 0.00016 0.00018 0.00001 -0.00003 -0.00003 -0.00007 0.00017 0.00010 0.00016 0.00009 -0.00044 -0.00054 -0.00043 -0.00054 -0.00001 -0.00006 0.00003 -0.00002 -0.00004 -0.00001 0.00002 0.00005 0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00003 -0.00001 -0.00005 -0.00005 0.00000 -0.00008 -0.00004 0.00005 0.00006 0.00003 0.00002 -0.00011 -0.00005 -0.00005 -0.00007 -0.00006 0.00003 0.00007 -0.00004 0.00000 -0.00007 0.00008 -0.00008 -0.00002 0.00003 -0.00010 0.00012 -0.00001 0.00002 0.00002 0.00000 0.00008 0.00002 0.00000 0.00007 0.00002 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00003 0.00037 0.00002 0.00005 -0.00007 0.00003 0.00003 -0.00007 -0.00002 -0.00007 0.00009 0.00002 -0.00001 -0.00001 -0.00008 -0.00003 0.00011 -0.00001 -0.00004 0.00005 -0.00003 0.00001 0.00001 -0.00003 0.00014 -0.00011 -0.00001 -0.00005 0.00005 -0.00008 0.00005 0.00003 -0.00009 -0.00004 0.00013 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00003 -0.00001 0.00008 -0.00007 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00003 -0.00004 0.00023 0.00023 0.00023 0.00032 0.00054 -0.00034 -0.00037 -0.00031 0.00008 0.00059 -0.00029 -0.00027 -0.00035 -0.00033 0.00023 0.00026 0.00029 0.00032 0.00031 0.00065 0.00025 0.00059 0.00010 0.00039 0.00008 0.00037 -0.00001 0.00014 0.00001 0.00016 0.00003 0.00007 0.00000 0.00004 0.00010 0.00051 0.00013 0.00054 -0.00022 -0.00039 -0.00027 -0.00044 -0.00021 0.00016 -0.00016 0.00021 0.00003 0.00003 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2.11850 2.07999 2.10368 2.11257 2.06694 2.07247 2.07244 2.13828 2.06124 2.13267 2.08927 2.09093 2.13556 2.05669 2.21832 1.92329 2.14157 2.14161 2.07062 2.07095 1.92545 2.23967 2.11805 2.05156 2.10308 2.12855 2.12429 2.09285 2.06604 2.11536 2.06788 2.09995 1.87853 1.90040 1.90038 1.90371 1.90420 1.97429 2.08978 2.09477 2.09863 2.09756 2.09039 2.09524 2.08009 1.96258 2.24052 -3.13226 0.01289 -0.02131 -2.08269 2.04063 -0.01422 3.13111 0.02177 2.08101 -2.03771 -0.00067 3.14084 0.00056 -3.14096 -3.14157 0.00009 0.00093 -3.14079 -3.14011 0.00137 0.00027 -3.14050 3.14131 0.00053 -0.00157 3.13964 3.13995 -0.00202 -0.00004 3.14105 -3.14156 -0.00046 -0.00145 3.14045 3.14026 -0.00102 -3.14091 0.00037 0.00056 -3.14134 0.00049 -3.14026 -3.14143 0.00101 0.00086 -3.14053 -3.14040 0.00139 -3.13834 -0.00071 0.00245 3.14009 0.00103 -3.14018 -3.14136 0.00061 3.13640 -0.00528 -0.00437 3.13714 0.00086 3.13901 -3.13737 0.00078 3.13711 -0.00398 -0.00037 -3.14147 0.00010 3.14131 -3.14119 0.00003 -0.00020 3.14145 3.14118 -0.00035 -0.00029 3.14125 -3.14150 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.003136 0.000545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.200316e-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 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 11 17 13 17 20 30 20 6 7 9 12 14 8 15 10 16 11 21 12 20 13 22 14 23 18 24 19 25 26 27 19 28 29 1.4113 1.4887 1.4138 1.4862 1.4132 0.9945 1.2588 1.4455 1.4644 1.4363 1.4313 1.4405 1.4491 1.4304 1.4633 1.433 1.3857 1.0907 1.395 1.4874 1.4229 1.0933 1.381 1.0929 1.3986 1.0935 1.3995 1.0913 1.1028 1.1033 1.4218 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 11 13 20 6 6 7 5 5 12 5 5 8 7 7 10 5 5 11 8 8 12 1 1 9 6 6 10 2 2 11 6 6 13 7 7 18 8 8 19 1 1 1 2 2 26 15 15 19 16 16 18 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 17 17 30 7 9 9 12 14 14 8 15 15 10 16 16 11 21 21 12 20 20 9 13 13 10 22 22 11 14 14 13 23 23 18 24 24 19 25 25 2 26 27 26 27 27 19 28 28 18 29 29 4 10 10 105.974 105.8594 107.5015 118.7722 118.9117 122.3161 119.4427 121.3796 119.1777 120.5337 121.0442 118.422 118.7427 118.7426 122.5147 118.104 122.1953 119.7007 119.8009 122.362 117.8371 127.1007 110.1959 122.7031 122.7077 118.6314 118.6609 110.321 128.3266 121.3521 117.5494 120.494 121.9565 121.7176 119.9133 118.3691 121.2026 118.4798 120.3176 107.6331 108.8866 108.8849 109.0725 109.101 113.1177 119.7359 120.0179 120.2462 120.1792 119.7716 120.0491 119.179 112.4486 128.3723 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 17 17 11 11 11 17 17 13 13 13 30 30 7 7 9 9 6 6 9 9 6 6 7 7 5 5 14 14 5 5 12 12 5 5 15 15 5 5 8 8 7 7 16 16 7 7 10 10 5 5 21 21 8 8 20 20 8 8 12 12 1 1 9 9 2 2 11 11 7 7 24 24 8 8 25 25 15 15 28 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 11 11 17 17 17 13 13 17 17 17 20 20 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 8 8 8 8 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 12 12 12 12 20 20 20 20 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 9 13 2 26 27 11 14 1 26 27 4 10 12 14 12 14 8 15 8 15 11 21 11 21 10 22 10 22 13 23 13 23 10 16 10 16 18 24 18 24 12 20 12 20 19 25 19 25 1 13 1 13 6 22 6 22 3 4 3 4 2 14 2 14 6 23 6 23 19 28 19 28 18 29 18 29 16 29 16 -179.4606 0.7412 -1.2356 -119.3431 116.9047 -0.8344 179.3647 1.2681 119.2555 -116.7329 -0.0425 179.9293 0.0592 -179.9436 -179.9677 0.0296 0.0247 -179.9871 -179.9476 0.0407 -0.0072 -179.982 179.965 -0.0098 -0.0937 179.8642 179.9089 -0.1332 -0.0043 179.9606 -180.007 -0.0422 -0.0768 179.9329 179.9347 -0.0557 -179.9668 -0.0112 0.0217 -180.0226 0.0453 -179.8972 -179.9647 0.0928 0.0579 -179.9524 -179.9321 0.0576 -179.8155 -0.0405 0.16 179.935 0.0404 -179.9175 -180.0145 0.0276 179.7279 -0.3034 -0.2156 179.753 0.06 179.877 -179.7488 0.0682 179.7382 -0.2261 -0.0431 -180.0074 0.0124 179.9864 -179.9439 0.0301 -0.0242 179.9688 179.9863 -0.0207 -0.0116 179.9955 -179.9855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:18,19,15,16,12,14,9,17,6,7,8,5,10,13,11,20,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s8;s1s9;s6s10;s2s11;s6s13;s7;s8;s1s2;s15;s16s18;s3s4s10;s9;s12;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408047 0.000000 8.381471 7.810407 0.000000 8.536589 7.942447 2.272963 0.000000 3.711322 4.159389 4.956536 5.090313 0.000000 4.116668 3.685479 4.389851 4.505536 1.431112 0.000000 4.957765 5.598303 4.476088 4.596345 1.438915 2.473552 0.000000 6.171569 6.413373 3.230252 3.312126 2.465818 2.826954 1.419585 0.000000 2.442544 3.571056 6.335204 6.483018 1.419115 2.433638 2.519819 3.791592 0.000000 6.384852 6.089952 2.341442 2.392447 2.822036 2.424256 2.440175 1.397520 4.239360 0.000000 1.361100 2.268668 7.038789 7.186769 2.423849 2.763499 3.765353 4.887421 1.381636 5.029104 0.000000 5.510574 4.851300 3.136055 3.212409 2.446118 1.395874 2.824422 2.426856 3.716970 1.391094 4.159223 0.000000 2.268061 1.360019 6.656293 6.789879 2.807886 2.393999 4.245921 5.062316 2.401497 4.817992 1.368061 3.664213 0.000000 3.563201 2.439507 5.417281 5.532323 2.471937 1.406759 3.771806 4.233218 2.809669 3.697675 2.392292 2.415048 1.376130 0.000000 5.357068 6.499726 5.528443 5.650203 2.523997 3.802699 1.417774 2.414486 3.021758 3.704688 4.401118 4.239731 5.203443 4.992733 0.000000 7.403113 7.801660 3.428555 3.468937 3.758684 4.231840 2.453513 1.405252 4.971286 2.419679 6.171839 3.701293 6.445815 5.637677 2.770650 0.000000 1.442287 1.442008 8.774402 8.921679 4.534556 4.498981 5.916559 6.967514 3.521965 6.910154 2.162719 5.815938 2.161531 3.516269 6.539559 8.292751 0.000000 6.742685 7.870810 5.642591 5.739095 3.801886 4.936253 2.464627 2.800037 4.418794 4.197175 5.797125 5.074661 6.556252 6.225393 1.397512 2.399888 7.937044 0.000000 7.651138 8.442688 4.737627 4.796082 4.283779 5.109493 2.845427 2.434726 5.228473 3.700692 6.556511 4.860932 7.087993 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13234 0.85925 0.95484 0.89384 0.99435 1.11411 1.33536 0.16385 0.30662 0.45530 1.13234 0.85925 0.95480 0.89334 1.00261 1.10582 1.33620 0.17361 0.29533 0.45543 1.13232 0.85939 0.95541 0.86686 1.13821 1.18582 1.14650 0.35298 0.41012 0.33689 1.13251 0.85916 0.97635 0.85261 1.14547 1.09643 1.14511 0.35215 0.36003 0.29164 1.17427 0.81374 0.74999 0.45421 0.92259 0.91765 0.79318 -0.11021 -0.22163 0.21329 1.17425 0.81374 0.75526 0.38808 0.93659 0.92695 0.79192 -0.10617 -0.42854 0.20339 1.17427 0.81372 0.75249 0.42638 0.91966 0.93048 0.78828 -0.14730 -0.09822 0.21408 1.17424 0.81370 0.75552 0.43180 0.94097 0.92563 0.79307 -0.21652 -0.04813 0.20970 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0.51499 0.21413 0.52280 0.24857 0.52089 0.23201 0.51912 0.23938 0.51912 0.23903 0.52026 0.24433 0.52052 0.24286 0.47865 0.13929 -1.6099 -0.7400 1.4965 2.3192 -93.1409 -104.4796 -121.4656 -1.4197 7.5494 5.2953 13.2211 1.8824 -15.1036 -1.4197 7.5494 5.2953 -36.6130 -3.3245 -1.0429 37.3991 -0.1682 35.0472 -21.5355 -0.1919 16.7067 25.2246 -4560.2854 -1761.6609 -225.9214 53.9282 151.1167 11.4511 47.1872 -0.8085 0.3498 -1226.9886 -981.7912 -406.7091 113.9202 77.2541 1.8658 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 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:18,19,15,16,12,14,9,17,6,7,8,5,10,13,11,20,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s8;s1s9;s6s10;s2s11;s6s13;s7;s8;s1s2;s15;s16s18;s3s4s10;s9;s12;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.401087 0.000000 8.274408 7.362159 0.000000 8.978516 8.646291 2.305785 0.000000 3.770155 4.228467 5.050904 5.287370 0.000000 4.185665 3.774177 4.104884 4.937202 1.445453 0.000000 5.038180 5.692699 4.911652 4.501130 1.464353 2.504252 0.000000 6.292797 6.560826 3.789548 3.062279 2.529920 2.896377 1.449131 0.000000 2.504276 3.646694 6.429170 6.714947 1.436340 2.481913 2.540908 3.856586 0.000000 6.515208 6.234669 2.411423 2.474205 2.896854 2.480396 2.506149 1.463333 4.332478 0.000000 1.411335 2.328230 6.889416 7.572417 2.420411 2.788254 3.781383 4.949411 1.385691 5.106016 0.000000 5.615554 4.985402 2.679431 3.668544 2.484341 1.431316 2.854098 2.473107 3.788673 1.394962 4.219553 0.000000 2.324417 1.413828 6.244600 7.338484 2.831919 2.412975 4.295118 5.150093 2.464783 4.892559 1.422855 3.719298 0.000000 3.630322 2.515496 4.890941 6.144478 2.516514 1.440515 3.837872 4.336159 2.890084 3.774799 2.444667 2.476715 1.381000 0.000000 5.367649 6.534323 6.210731 5.432824 2.520032 3.822210 1.430356 2.473667 2.969863 3.806039 4.353265 4.284115 5.212143 5.034961 0.000000 7.515150 7.962148 4.426194 2.892000 3.827004 4.329084 2.480052 1.433001 5.020914 2.539514 6.229031 3.797042 6.548583 5.769085 2.819024 0.000000 1.488692 1.486150 8.555814 9.601790 4.685576 4.666261 6.088037 7.188260 3.673188 7.134794 2.316137 6.022229 2.314293 3.671207 6.636172 8.512374 0.000000 6.746452 7.916843 6.596739 5.329840 3.808663 4.975166 2.470923 2.856637 4.368434 4.319690 5.751758 5.140808 6.575543 6.286568 1.398601 2.445530 8.032801 0.000000 7.709399 8.548278 5.823316 4.209208 4.320180 5.177314 2.855842 2.467814 5.227167 3.818453 6.562183 4.940789 7.150346 6.594220 2.439280 1.399515 8.878088 1.421766 0.000000 7.948321 7.452965 1.413240 1.258842 4.382730 3.813787 3.889150 2.585300 5.817282 1.487398 6.537027 2.469014 6.180233 4.940206 5.058463 3.030129 8.470837 5.284151 4.429620 0.000000 2.783143 4.472484 7.260783 7.268696 2.218556 3.488074 2.817897 4.257253 1.090670 5.019962 2.146471 4.695610 3.444100 3.979849 2.683091 5.198829 4.181397 4.014594 5.108410 6.499993 0.000000 6.180103 5.124860 2.238209 3.895845 3.468026 2.177988 3.947392 3.460287 4.657104 2.145733 4.842918 1.093296 4.046206 2.674144 5.377384 4.680406 6.345287 6.207372 5.912716 2.638011 5.635786 0.000000 4.491871 2.842059 4.650743 6.265286 3.504900 2.206218 4.709337 4.959038 3.982995 4.104167 3.446529 2.710463 2.167798 1.092925 5.993432 6.373617 4.227195 7.180033 7.340466 5.012649 5.072752 2.444343 0.000000 4.752673 6.268184 7.101583 6.487647 2.748015 4.182600 2.191262 3.470288 2.623924 4.692681 3.967771 4.936110 5.062524 5.180077 1.093493 3.912261 6.132257 2.145964 3.421646 6.031090 1.969717 6.014367 6.221565 0.000000 8.450988 8.696093 4.058953 2.104193 4.701335 4.957285 3.463537 2.176230 5.983245 2.753703 7.121736 4.138628 7.293261 6.369914 3.910353 1.091335 9.363853 3.437564 2.166019 2.659795 6.241550 4.839269 6.830660 5.003592 0.000000 2.120174 2.120334 9.189972 10.261090 5.377924 5.361143 6.755308 7.861063 4.346089 7.808384 3.050940 6.692837 3.050740 4.348333 7.258076 9.171893 1.102776 8.642114 9.513319 9.130073 4.775077 6.983881 4.829045 6.714891 10.025541 0.000000 2.120575 2.121121 9.160314 10.232103 5.352889 5.335522 6.729273 7.833381 4.325268 7.780096 3.033886 6.665585 3.033336 4.326326 7.233890 9.144150 1.103341 8.617425 9.486734 9.100881 4.757122 6.956951 4.808938 6.693479 9.997179 1.840899 0.000000 7.218869 8.633288 7.682862 6.327197 4.684352 5.946098 3.459845 3.952047 5.002671 5.415070 6.379991 6.208523 7.346850 7.196866 2.165382 3.437385 8.589784 1.095410 2.188684 6.355745 4.435810 7.283166 8.137595 2.466213 4.342946 9.162859 9.139760 0.000000 8.764737 9.643630 6.480855 4.591004 5.415597 6.245877 3.951261 3.457023 6.297102 4.700710 7.643391 5.914631 8.245654 7.670961 3.431303 2.163573 9.958042 2.186574 1.095420 5.067628 6.114267 6.835734 8.389014 4.322178 2.494354 10.584843 10.558155 2.522067 0.000000 9.268814 8.323841 0.994466 2.330917 6.004344 5.097131 5.755644 4.525742 7.398069 3.255233 7.882906 3.669228 7.229889 5.869589 6.990853 4.927957 9.538527 7.237078 6.320005 1.957426 8.202836 3.202195 5.573601 7.931178 4.358774 10.164584 10.134925 8.302657 6.847958 0.000000 0.6144488 0.2198056 0.1620700 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= 213 213 213 213 213 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8676 LenP2D= 28730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.52D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -915.127320846639 -915.119810722816 0.007510123823 -915.323939287419 -0.204128564603 -915.071376216453 0.252563070967 -915.397626653362 -0.326250436910 -915.419592739030 -0.021966085667 -915.422595926043 -0.003003187013 -915.422778153323 -0.000182227280 -915.422794606067 -0.000016452744 -915.422984051544 -0.000189445477 -915.422982523294 0.000001528250 -915.422984795114 -0.000002271820 -915.422984768406 0.000000026708 -915.422984834956 -0.000000066550 -915.422984841398 -0.000000006442 -915.422984841759 -0.000000000361 -915.422984841812 -0.000000000053 -915.422984841814 -0.000000000002 -915.422984842 18 9.127873215198e+02 -5.008026716096e+03 1.744673797090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.33367366e-01 -2.91139225e-01 5.88786658e-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 27 28 29 30 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.015885710 -0.012123967 0.000186268 -0.017985424 0.010692520 0.000002352 -0.000942788 -0.000175090 0.030368165 0.017289865 0.014414167 -0.027773823 -0.010351750 -0.002042968 0.000189557 -0.008682669 -0.007487813 -0.000667331 -0.000222163 -0.011660851 -0.000433555 0.009553838 -0.010433415 0.000189508 0.000081216 -0.011352500 0.000173286 -0.030700957 0.032647109 0.003057813 0.051513873 -0.037761669 0.000109568 0.032168489 0.009390224 -0.000446479 0.043866039 0.041454062 -0.000518418 -0.012524735 0.009734438 -0.000001618 -0.004778375 -0.009409935 0.000170189 0.017414481 -0.012216191 0.000188218 -0.075806210 -0.002372583 0.000373305 -0.020794100 -0.012545977 0.000195203 0.020353753 0.011821875 -0.000088176 -0.000666134 -0.009330411 -0.003549520 0.001372076 -0.005462316 0.000021661 -0.001580044 0.003617867 0.000228730 0.001367007 0.004818784 -0.000107620 -0.006595106 -0.000959890 0.000017747 0.001342864 0.007022574 -0.000329312 -0.002348489 -0.000083292 0.006463180 -0.002430278 -0.000197596 -0.006466434 -0.000532779 -0.006297157 0.000033596 0.006206538 -0.002130894 -0.000047843 0.010297670 0.008430895 -0.001538218 0.075806210 0.015968034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -915.462322966986 -915.462424351919 -0.000101384933 -915.462424466787 -0.000000114868 -915.462423789562 0.000000677225 -915.462419339990 0.000004449572 -915.462424560816 -0.000005220826 -915.462424535797 0.000000025019 -915.462424640328 -0.000000104531 -915.462424641448 -0.000000001120 -915.462424641539 -0.000000000092 -915.462424641583 -0.000000000044 -915.462424642 11 9.111849048982e+02 -4.955289898538e+03 1.719472887278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829209 -18.826855 -18.805195 -18.763447 -10.037195 -10.032682 -9.989460 -9.986344 -9.938874 -9.934027 -9.932926 -9.928242 -9.927982 -9.927758 -9.927094 -9.921436 -9.910467 -9.910103 -9.907215 -9.899470 -1.046465 -1.012146 -0.963572 -0.929538 -0.819116 -0.786231 -0.754367 -0.723265 -0.709023 -0.674418 -0.672202 -0.644606 -0.603955 -0.588553 -0.567712 -0.559224 -0.542962 -0.514214 -0.482834 -0.476875 -0.474491 -0.466450 -0.453886 -0.432199 -0.420694 -0.413790 -0.411499 -0.398137 -0.395054 -0.382790 -0.379185 -0.378416 -0.368145 -0.350812 -0.347176 -0.337175 -0.334470 -0.332799 -0.330913 -0.307531 -0.305282 -0.302390 -0.278746 -0.270794 -0.253003 -0.227648 -0.227304 -0.207452 -0.195469 -0.100900 -0.071355 -0.045244 -0.029794 -0.005146 0.011334 0.036297 0.042830 0.048313 0.058384 0.082133 0.087686 0.090621 0.111536 0.123784 0.132686 0.136467 0.148334 0.148900 0.151513 0.165683 0.165841 0.178384 0.183779 0.203684 0.205370 0.217576 0.218456 0.223199 0.228380 0.231665 0.233303 0.250905 0.258893 0.264850 0.269425 0.274577 0.278209 0.285602 0.292763 0.307799 0.311584 0.311655 0.323783 0.329413 0.332884 0.339346 0.342333 0.355967 0.356753 0.362247 0.365483 0.371809 0.372236 0.382526 0.386031 0.399964 0.402121 0.410870 0.412866 0.418301 0.424705 0.432326 0.449776 0.452536 0.460120 0.463702 0.483317 0.492363 0.497913 0.507282 0.514365 0.535664 0.538962 0.553331 0.574528 0.601216 0.605308 0.607023 0.615536 0.619971 0.644204 0.651543 0.658258 0.669921 0.682928 0.707973 0.710463 0.741128 0.778741 0.791245 0.796224 0.801373 0.802276 0.809402 0.821161 0.839442 0.842964 0.857942 0.905116 0.921172 0.927749 0.955833 0.965456 0.975611 0.987656 0.989516 1.006060 1.031048 1.063523 1.074528 1.078503 1.089622 1.119603 1.162791 1.165426 1.175041 1.194830 1.206764 1.241402 1.264130 1.282358 1.337882 1.357340 1.422615 1.437828 1.493673 1.619748 1.744220 1.755260 1.766553 22.222089 22.420528 22.446716 22.480334 22.519186 22.548321 22.580852 22.625303 22.636657 22.681897 22.709256 22.715734 22.751603 22.770117 22.778239 22.801722 41.470268 41.517224 41.532131 41.556779 29.116175 29.116224 29.116284 29.116912 15.956592 15.959532 15.953254 15.953183 15.953828 15.953118 15.953096 15.953834 15.953574 15.953252 15.953201 15.952221 15.953865 15.955126 15.955236 15.953456 2.311507 2.494639 2.817220 2.850996 1.511636 1.557342 1.571773 1.662975 1.693951 1.692703 1.655914 1.750910 1.832075 1.597253 1.600905 1.771320 1.572396 1.754091 1.429823 1.201739 1.400037 1.686598 1.586824 1.468286 1.380150 2.033063 1.743920 1.393487 1.521846 1.542654 1.116460 1.595760 1.547071 1.644112 1.137730 2.175682 2.108647 2.359492 1.784530 1.162421 1.521326 1.570526 1.554155 2.146488 1.320531 2.470232 1.469513 1.399281 1.688500 1.755569 1.519615 1.578418 1.716529 1.750285 2.164595 2.392567 1.612585 1.874030 2.098165 1.847622 1.372105 1.286344 1.328868 1.648075 1.373107 1.655089 1.897601 1.366173 2.018025 1.645644 1.524561 2.411295 1.776206 1.386703 1.411032 1.265730 1.023408 1.713096 1.415078 1.712666 1.732624 1.245470 1.328045 1.585212 1.911169 1.321369 1.777610 1.312025 1.958737 1.288047 2.011694 1.384070 2.060041 1.571717 1.404426 1.333546 1.961790 2.186895 2.161131 2.236733 1.424119 1.559797 1.731971 1.473610 1.686849 1.978868 2.408291 2.284909 1.508483 1.979470 2.234610 2.636020 2.035698 1.477927 1.483263 1.929410 1.522856 2.438437 2.513575 1.590888 2.332574 1.565342 2.395407 2.790432 2.198947 2.623930 1.630137 2.386074 2.716740 2.731568 3.296820 2.604626 2.679179 2.612122 2.295736 2.223929 2.845181 2.657759 2.569243 2.640443 2.430037 2.664041 2.446772 2.665069 2.518906 2.630224 2.468878 2.491618 2.714348 2.686001 2.833634 2.951423 2.883409 2.879122 2.857141 2.871593 2.669930 2.827132 2.565089 3.041698 2.867873 2.949643 2.963874 2.993914 2.846050 2.825677 3.004288 2.909486 2.997157 3.231842 2.990216 2.872282 2.895712 2.917609 2.945009 2.934721 4.783498 5.348270 5.344093 5.331746 57.411936 57.406887 57.390330 57.406793 57.403969 57.399666 57.399952 57.410275 57.414813 57.404531 57.406389 57.401596 57.400944 57.387186 57.394638 57.375014 105.852228 105.844357 105.838656 105.840203 9.111849048982D+02 PT5119.600S 2017-06-29T01:19:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H -0.209857 -0.208732 -0.384495 -0.211453 0.292922 0.544530 0.226166 0.220028 -0.529640 0.274409 0.155667 -0.720691 0.162367 -0.616260 -0.392785 -0.374968 -0.262821 -0.263484 -0.267947 -0.026061 0.253924 0.255140 0.270879 0.228630 0.247097 0.241501 0.241849 0.235404 0.236622 0.382060 0.00000 -10.03268 -9.98946 -9.98634 -9.93887 -9.93403 -9.93293 -9.92824 -9.92798 -9.92776 -9.92709 -9.92144 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67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13241 0.85924 0.95456 0.90879 0.96325 1.11929 1.32371 0.18595 0.34092 0.46912 1.13241 0.85925 0.95419 0.90881 0.96899 1.10871 1.32931 0.19718 0.32914 0.46985 1.13236 0.85939 0.95172 0.89339 1.16338 1.00806 1.27391 0.39218 0.25283 0.52329 1.13252 0.85916 0.97300 0.86418 1.06024 1.28976 1.02745 0.22017 0.45155 0.38971 1.17435 0.81375 0.74983 0.49419 0.91300 0.91156 0.77337 -0.09827 -0.19172 0.21583 1.17431 0.81380 0.74888 0.46156 0.91716 0.91199 0.78910 -0.08403 -0.47911 0.21412 1.17433 0.81375 0.74904 0.47942 0.90317 0.92096 0.78143 -0.15866 -0.11391 0.22123 1.17435 0.81375 0.74953 0.49628 0.92433 0.89955 0.77506 -0.18839 -0.12049 0.21066 1.17425 0.81402 0.74104 0.56235 0.89496 0.95034 0.80714 0.10508 0.19426 0.24544 1.17428 0.81383 0.74444 0.48362 0.90014 0.90682 0.81484 -0.03119 -0.11417 0.24432 1.17439 0.81384 0.77265 0.33197 0.81659 0.90338 0.83893 -0.03777 0.00482 0.20654 1.17437 0.81381 0.75115 0.62870 0.92173 0.96462 0.72583 0.25118 0.20321 0.22596 1.17437 0.81387 0.76994 0.33487 0.80395 0.91308 0.85061 -0.05059 0.00951 0.20617 1.17428 0.81400 0.74310 0.58447 0.89794 0.94839 0.79790 0.17431 0.20454 0.24796 1.17435 0.81399 0.74980 0.55224 0.94187 0.91515 0.76581 0.14153 0.07938 0.24886 1.17437 0.81395 0.75263 0.58029 0.94426 0.93560 0.73798 0.15135 0.06407 0.23210 1.17462 0.81398 0.77847 0.62117 0.83353 0.62972 1.02855 0.05766 0.05169 0.21317 1.17440 0.81408 0.75320 0.54179 0.91650 0.94038 0.75026 -0.01657 0.15032 0.24355 1.17441 0.81409 0.75402 0.54536 0.93224 0.92609 0.74795 0.10684 0.01040 0.24454 1.17464 0.81376 0.80190 0.26512 0.90069 0.80673 0.72745 0.13636 0.09448 0.17802 0.51317 0.23457 0.51158 0.19706 0.51052 0.21512 0.52073 0.25592 0.50757 0.18486 0.51381 0.24215 0.51376 0.24297 0.51615 0.25436 0.51578 0.25264 0.47212 0.14328 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 27 28 29 30 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H -0.257238 -0.257842 -0.450497 -0.267750 0.244130 0.532225 0.229238 0.265370 -0.488872 0.063069 0.174659 -0.660555 0.174206 -0.586915 -0.382965 -0.386584 -0.202565 -0.267920 -0.255919 0.100828 0.252260 0.291365 0.274355 0.223353 0.307575 0.244042 0.243267 0.229493 0.231587 0.384601 0.00000 -1.35280048e+00 -1.02938712e-01 -3.12357448e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4385 -0.2616 -0.0794 3.4493 -103.4016 -101.1593 -117.7946 0.8286 0.1272 1.0846 4.0502 6.2926 -10.3428 0.8286 0.1272 1.0846 -157.0414 17.3030 -16.1132 56.3610 -1.8424 -7.0680 -13.4115 9.9097 -4.9579 4.5958 -5083.2997 -1859.9150 -140.3231 -12.8485 -18.7525 131.4061 -38.0941 -12.4006 -72.4471 -1216.9657 -965.6066 -418.6852 -18.0094 3.4926 26.2760 0 -915.4624246 7.991E-9 2.611E-5 3.0112157,4.67837,-7.6895858,0.6160219,0.0945433,0.8063956 C01 [X(C16H10O4)] -1.3528005 -0.1029387 -0.0312357 @ -0.000004124 -0.000032027 -0.000005033 -0.000005046 0.000011184 -0.000014871 0.000069077 -0.000049030 -0.000010364 -0.000023443 0.000010615 -0.000022727 0.000022524 0.000031941 0.000006985 -0.000022888 -0.000068227 0.000004874 0.000007688 -0.000026967 -0.000007837 0.000021880 -0.000051177 0.000013412 -0.000028750 -0.000017745 -0.000024184 -0.000054175 0.000065518 -0.000032978 0.000036575 0.000030582 0.000014512 0.000018203 -0.000006694 -0.000014092 0.000023115 -0.000034726 -0.000014864 0.000021151 0.000030676 0.000021209 -0.000052503 0.000032548 0.000025088 -0.000040858 0.000001956 -0.000033737 -0.000030010 0.000018022 0.000004784 0.000028249 -0.000017435 -0.000002127 -0.000020811 0.000010508 -0.000018634 0.000012752 0.000032453 0.000080267 0.000009841 -0.000012772 0.000015886 0.000022062 0.000011737 0.000012324 -0.000001052 0.000000427 0.000002771 -0.000013287 0.000008219 -0.000024338 0.000021171 0.000019933 0.000009030 -0.000000514 -0.000006431 0.000009070 -0.000001816 -0.000001968 0.000000302 0.000012279 0.000006286 -0.000001593 0.000014157 -0.000005688 0.000009402 -0.000041448 0.000008283 -0.000002537 256.16879999999986 AuxInfo=1/0/N:18,19,15,16,12,14,9,17,6,7,8,5,10,13,11,20,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s8;s1s9;s6s10;s2s11;s6s13;s7;s8;s1s2;s15;s16s18;s3s4s10;s9;s12;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000096769 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:18,19,15,16,12,14,9,17,6,7,8,5,10,13,11,20,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s8;s1s9;s6s10;s2s11;s6s13;s7;s8;s1s2;s15;s16s18;s3s4s10;s9;s12;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16436.inp" -scrdir="/scratch/" chk=000096769-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 000096769 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000091 0.000033 0.029443 0.007797 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.317571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.1696795619 220 520 220 69 69 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 30 30 30 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 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:18,19,15,16,12,14,9,17,6,7,8,5,10,13,11,20,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s8;s1s9;s6s10;s2s11;s6s13;s7;s8;s1s2;s15;s16s18;s3s4s10;s9;s12;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.401087 0.000000 8.274408 7.362160 0.000000 8.978515 8.646291 2.305784 0.000000 3.770155 4.228467 5.050905 5.287370 0.000000 4.185665 3.774178 4.104884 4.937201 1.445453 0.000000 5.038180 5.692700 4.911653 4.501130 1.464354 2.504252 0.000000 6.292797 6.560827 3.789549 3.062279 2.529921 2.896377 1.449132 0.000000 2.504276 3.646694 6.429169 6.714946 1.436339 2.481913 2.540908 3.856586 0.000000 6.515208 6.234670 2.411423 2.474205 2.896854 2.480396 2.506150 1.463333 4.332478 0.000000 1.411335 2.328230 6.889416 7.572416 2.420410 2.788254 3.781382 4.949411 1.385691 5.106016 0.000000 5.615554 4.985402 2.679431 3.668544 2.484341 1.431316 2.854098 2.473107 3.788673 1.394962 4.219552 0.000000 2.324418 1.413829 6.244600 7.338483 2.831918 2.412974 4.295117 5.150093 2.464782 4.892559 1.422855 3.719298 0.000000 3.630322 2.515497 4.890941 6.144478 2.516513 1.440515 3.837872 4.336159 2.890083 3.774799 2.444667 2.476715 1.380999 0.000000 5.367649 6.534324 6.210732 5.432823 2.520033 3.822210 1.430356 2.473666 2.969863 3.806040 4.353265 4.284115 5.212143 5.034961 0.000000 7.515150 7.962149 4.426194 2.891999 3.827004 4.329084 2.480052 1.433001 5.020913 2.539514 6.229031 3.797041 6.548582 5.769085 2.819024 0.000000 1.488692 1.486150 8.555814 9.601790 4.685576 4.666262 6.088037 7.188260 3.673188 7.134794 2.316137 6.022228 2.314293 3.671207 6.636173 8.512374 0.000000 6.746452 7.916843 6.596739 5.329840 3.808664 4.975166 2.470923 2.856637 4.368434 4.319690 5.751758 5.140807 6.575543 6.286568 1.398601 2.445530 8.032802 0.000000 7.709399 8.548278 5.823316 4.209208 4.320180 5.177314 2.855842 2.467814 5.227166 3.818453 6.562182 4.940789 7.150345 6.594220 2.439280 1.399516 8.878088 1.421766 0.000000 7.948321 7.452965 1.413240 1.258842 4.382730 3.813786 3.889150 2.585301 5.817281 1.487398 6.537026 2.469013 6.180232 4.940206 5.058464 3.030130 8.470836 5.284151 4.429620 0.000000 2.783143 4.472484 7.260783 7.268695 2.218556 3.488074 2.817897 4.257252 1.090670 5.019962 2.146471 4.695609 3.444099 3.979849 2.683091 5.198828 4.181398 4.014594 5.108409 6.499992 0.000000 6.180103 5.124860 2.238210 3.895845 3.468026 2.177988 3.947392 3.460287 4.657104 2.145733 4.842918 1.093296 4.046206 2.674144 5.377384 4.680406 6.345287 6.207372 5.912716 2.638011 5.635786 0.000000 4.491871 2.842059 4.650743 6.265286 3.504900 2.206218 4.709338 4.959038 3.982994 4.104167 3.446529 2.710463 2.167798 1.092925 5.993432 6.373617 4.227195 7.180033 7.340466 5.012649 5.072752 2.444343 0.000000 4.752672 6.268185 7.101584 6.487647 2.748015 4.182600 2.191262 3.470287 2.623924 4.692681 3.967771 4.936110 5.062523 5.180077 1.093494 3.912262 6.132257 2.145964 3.421646 6.031090 1.969717 6.014367 6.221565 0.000000 8.450988 8.696093 4.058953 2.104193 4.701335 4.957285 3.463536 2.176230 5.983245 2.753703 7.121735 4.138628 7.293261 6.369914 3.910353 1.091335 9.363853 3.437564 2.166018 2.659796 6.241549 4.839269 6.830660 5.003592 0.000000 2.120173 2.120334 9.189972 10.261089 5.377923 5.361143 6.755307 7.861062 4.346089 7.808383 3.050940 6.692836 3.050740 4.348333 7.258076 9.171893 1.102775 8.642114 9.513318 9.130072 4.775077 6.983880 4.829045 6.714890 10.025540 0.000000 2.120575 2.121121 9.160314 10.232103 5.352889 5.335522 6.729272 7.833381 4.325268 7.780096 3.033886 6.665585 3.033336 4.326326 7.233891 9.144150 1.103341 8.617425 9.486734 9.100881 4.757122 6.956951 4.808938 6.693479 9.997179 1.840900 0.000000 7.218869 8.633288 7.682863 6.327197 4.684353 5.946099 3.459845 3.952047 5.002671 5.415070 6.379991 6.208522 7.346850 7.196866 2.165381 3.437385 8.589784 1.095410 2.188684 6.355745 4.435810 7.283166 8.137595 2.466213 4.342946 9.162858 9.139760 0.000000 8.764738 9.643631 6.480855 4.591004 5.415597 6.245877 3.951261 3.457023 6.297102 4.700710 7.643391 5.914631 8.245654 7.670961 3.431303 2.163574 9.958042 2.186574 1.095420 5.067629 6.114267 6.835734 8.389014 4.322178 2.494353 10.584843 10.558156 2.522067 0.000000 9.268814 8.323842 0.994466 2.330917 6.004344 5.097131 5.755645 4.525742 7.398069 3.255233 7.882907 3.669229 7.229890 5.869590 6.990853 4.927958 9.538527 7.237079 6.320006 1.957426 8.202836 3.202195 5.573602 7.931178 4.358775 10.164584 10.134925 8.302658 6.847958 0.000000 C16H10O4 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 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:18,19,15,16,12,14,9,17,6,7,8,5,10,13,11,20,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s8;s1s9;s6s10;s2s11;s6s13;s7;s8;s1s2;s15;s16s18;s3s4s10;s9;s12;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6144488 0.2198056 0.1620700 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= 9870 NPrTT= 51810 LenC2= 8676 LenP2D= 28730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.52D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -915.187101822943 -915.152701347126 0.034400475817 -915.352857089942 -0.200155742816 -915.269814102855 0.083042987087 -915.446987210537 -0.177173107682 -915.460153540468 -0.013166329931 -915.462032110492 -0.001878570024 -915.462380925710 -0.000348815218 -915.462409849068 -0.000028923358 -915.462411309588 -0.000001460520 -915.462412528496 -0.000001218908 -915.462412630798 -0.000000102301 -915.462412884244 -0.000000253447 -915.462413059177 -0.000000174933 -915.462413071906 -0.000000012728 -915.462413072295 -0.000000000389 -915.462413072396 -0.000000000101 -915.462413072418 -0.000000000022 -915.462413072406 0.000000000011 -915.462413072 19 9.111849471795e+02 -4.955289919448e+03 1.719472879634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906106. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.12D-14 1.08D-09 XBig12= 1.30D+03 2.30D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.12D-14 1.08D-09 XBig12= 3.68D+02 3.35D+00. 90 vectors produced by pass 2 Test12= 1.12D-14 1.08D-09 XBig12= 2.34D+00 1.78D-01. 90 vectors produced by pass 3 Test12= 1.12D-14 1.08D-09 XBig12= 2.02D-03 4.34D-03. 81 vectors produced by pass 4 Test12= 1.12D-14 1.08D-09 XBig12= 4.34D-07 5.81D-05. 22 vectors produced by pass 5 Test12= 1.12D-14 1.08D-09 XBig12= 7.59D-11 7.38D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.08D-09 XBig12= 7.17D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 465 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.069 12.936 218.295 -0.131 0.022 73.997 747.474 28.935 481.484 -0.226 0.106 112.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2232.400S 2017-06-29T01:29:03.000+02:00 -18.82921 -18.82686 -18.80519 -18.76345 -10.03720 -10.03268 -9.98946 -9.98634 -9.93887 -9.93403 -9.93292 -9.92824 -9.92798 -9.92776 -9.92710 -9.92144 -9.91046 -9.91010 -9.90721 -9.89947 -1.04647 -1.01214 -0.96357 -0.92954 -0.81912 -0.78623 -0.75437 -0.72327 -0.70902 -0.67442 -0.67220 -0.64461 -0.60395 -0.58855 -0.56771 -0.55922 -0.54296 -0.51421 -0.48283 -0.47688 -0.47449 -0.46645 -0.45389 -0.43220 -0.42069 -0.41379 -0.41150 -0.39814 -0.39505 -0.38279 -0.37919 -0.37842 -0.36815 -0.35081 -0.34717 -0.33717 -0.33447 -0.33280 -0.33091 -0.30753 -0.30528 -0.30239 -0.27875 -0.27079 -0.25300 -0.22765 -0.22730 -0.20745 -0.19547 -0.10090 -0.07135 -0.04524 -0.02979 -0.00515 0.01133 0.03630 0.04283 0.04831 0.05839 0.08213 0.08769 0.09062 0.11154 0.12379 0.13269 0.13647 0.14833 0.14890 0.15151 0.16568 0.16584 0.17837 0.18377 0.20368 0.20537 0.21758 0.21847 0.22320 0.22839 0.23166 0.23329 0.25091 0.25891 0.26484 0.26942 0.27457 0.27821 0.28561 0.29276 0.30780 0.31159 0.31163 0.32377 0.32945 0.33293 0.33937 0.34234 0.35595 0.35676 0.36225 0.36547 0.37182 0.37223 0.38254 0.38604 0.39996 0.40212 0.41086 0.41287 0.41830 0.42471 0.43233 0.44978 0.45255 0.46009 0.46370 0.48331 0.49237 0.49791 0.50728 0.51435 0.53563 0.53897 0.55334 0.57454 0.60121 0.60532 0.60702 0.61554 0.61997 0.64420 0.65154 0.65826 0.66992 0.68293 0.70797 0.71046 0.74112 0.77874 0.79125 0.79624 0.80138 0.80225 0.80942 0.82115 0.83944 0.84297 0.85794 0.90511 0.92117 0.92775 0.95585 0.96545 0.97563 0.98767 0.98956 1.00604 1.03105 1.06352 1.07455 1.07849 1.08962 1.11957 1.16280 1.16543 1.17504 1.19482 1.20676 1.24139 1.26410 1.28235 1.33789 1.35735 1.42261 1.43781 1.49367 1.61975 1.74422 1.75527 1.76656 22.22209 22.42053 22.44671 22.48034 22.51919 22.54832 22.58085 22.62530 22.63666 22.68190 22.70926 22.71573 22.75160 22.77012 22.77824 22.80172 41.47027 41.51722 41.53213 41.55678 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 27 28 29 30 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H -0.257248 -0.257842 -0.450498 -0.267753 0.244096 0.532137 0.229300 0.265357 -0.488811 0.062968 0.174703 -0.660386 0.174148 -0.586877 -0.383011 -0.386629 -0.202567 -0.267934 -0.255903 0.100872 0.252256 0.291337 0.274351 0.223357 0.307595 0.244042 0.243265 0.229496 0.231582 0.384598 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.257248 -0.257842 -0.065900 -0.267753 0.244096 0.532137 0.229300 0.265357 -0.236555 0.062968 0.174703 -0.369050 0.174148 -0.312526 -0.159654 -0.079035 0.284741 -0.038438 -0.024322 0.100872 0.00000 -1.35475871e+00 7.82641496e-02 1.66770058e-02 3.37068806e+02 1.29362744e+01 2.18295228e+02 -1.30613989e-01 2.20569530e-02 7.39967319e+01 -30.5028 -6.3417 -0.0008 -0.0006 0.0004 2.2216 5.0875 40.1742 58.3827 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 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|A|A|A|A|A|A|A|A|A|A|A|A -30.4824 40.1637 58.3795 76.6986 108.9647 153.2608 198.8356 203.8748 215.2638 294.7317 297.1886 319.7698 354.7832 372.3228 406.7776 410.3810 431.0891 485.6521 531.0803 546.6080 556.1513 585.4665 606.6062 608.1492 667.2877 668.2025 684.1575 712.9004 717.7460 741.8771 749.8551 769.0406 783.2796 809.7611 821.6086 850.3430 870.3596 879.2080 895.8496 933.0850 957.0978 966.4731 972.9238 979.3153 1009.4948 1046.8123 1054.3171 1065.4062 1072.8857 1119.9012 1123.3420 1183.4575 1193.2480 1199.2090 1233.8558 1248.5421 1271.5598 1299.2693 1313.2373 1362.0355 1377.0157 1396.7017 1414.1482 1426.1544 1447.7160 1468.9780 1487.0452 1490.2036 1535.8529 1595.6886 1614.3241 1619.6827 1625.0835 1640.0493 3021.0357 3101.6510 3130.7127 3148.0335 3165.0286 3168.6346 3173.6138 3185.9532 3193.2432 3531.3044 2.2673 12.1833 6.6707 6.1555 4.5059 7.1013 5.7473 6.7118 6.0725 9.3465 4.5480 8.5400 6.4783 8.9257 6.2506 3.2611 3.1455 5.6887 3.3633 1.7726 6.1540 7.0941 6.3616 1.8400 5.5183 6.2883 9.2558 6.5033 4.7240 2.4861 6.4521 7.1642 1.9142 1.9439 4.8705 10.2948 1.4289 1.5753 1.8861 6.5092 5.8779 1.6446 1.3736 4.8233 1.3230 2.9689 3.4045 1.4545 2.5636 1.0374 1.9820 1.1541 1.6178 1.8784 1.8701 1.7381 2.9392 1.8412 2.5657 1.3706 4.6986 2.7796 3.0404 5.9831 2.7826 2.5957 1.3200 4.2207 4.4367 8.1097 8.1048 6.0367 7.5303 8.2617 1.0536 1.1188 1.0858 1.0911 1.0974 1.0918 1.0933 1.0953 1.0910 1.0641 0.0012 0.0116 0.0134 0.0213 0.0315 0.0983 0.1339 0.1644 0.1658 0.4784 0.2367 0.5145 0.4804 0.7290 0.6094 0.3236 0.3444 0.7905 0.5589 0.3120 1.1215 1.4327 1.3792 0.4010 1.4477 1.6542 2.5526 1.9473 1.4338 0.8062 2.1375 2.4964 0.6919 0.7510 1.9371 4.3859 0.6377 0.7175 0.8918 3.3390 3.1724 0.9051 0.7661 2.7255 0.7944 1.9168 2.2297 0.9727 1.7386 0.7666 1.4736 0.9524 1.3572 1.5916 1.6774 1.5964 2.8000 1.8313 2.6070 1.4981 5.2492 3.1948 3.5824 7.1699 3.4361 3.3002 1.7197 5.5224 6.1660 12.1661 12.4444 9.3306 11.7169 13.0928 5.6654 6.3414 6.2702 6.3705 6.4770 6.4584 6.4877 6.5504 6.5548 7.8181 15.1013 1.2574 0.0443 0.0034 0.0531 0.1325 1.7329 1.1909 2.6670 0.2518 0.2848 1.1815 1.0187 4.5039 7.5830 0.8652 15.7711 1.1317 2.7089 45.4278 34.2804 16.0465 20.1758 109.8140 8.1830 0.7449 1.7625 1.0987 5.8974 12.8612 1.3760 15.5458 68.5525 14.6253 13.3838 29.8943 20.2774 17.7680 5.4390 114.5021 40.0875 25.7171 4.4461 168.3215 1.8045 38.0982 128.0180 4.3471 207.2003 0.0439 62.4908 14.9531 143.9940 15.9212 3.3572 89.9037 149.7437 7.8491 44.4874 2.2944 30.3162 23.3938 4.9173 20.3922 128.9706 242.1701 45.4942 37.9095 19.1473 11.6896 27.7427 3.9786 288.2728 100.7462 147.1908 27.1964 3.9639 20.7760 19.9064 0.2627 3.0524 16.7156 6.9809 59.8926 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.26 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.39 0.00 -0.54 -0.41 0.00 -0.53 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 0.52 0.00 0.00 -0.65 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.19 0.00 0.00 -0.09 -0.01 -0.02 -0.06 0.01 0.02 -0.06 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