Gaussian 09 GINC-KIMIK2020 CBGUSER 000135688 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:23,22,19,21,16,20,17,18,14,10,12,15,8,11,6,9,7,5,13,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s5;s6;s4;s4;s7s8;s7;s5;s3s9s12;s6;s11;s8;s9;s14s15;s16s17;s11;s15;s20;s21s22;s10;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8673.inp" -scrdir="/scratch/" chk=000135688.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 000135688 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 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 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 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 3 3 13 5 8 9 6 12 7 14 10 11 10 16 13 17 24 15 20 13 25 18 26 18 21 19 27 19 28 29 30 22 31 23 32 23 33 34 1.2453 1.2453 1.4081 1.3753 1.3864 1.3747 1.3989 1.4694 1.4327 1.4004 1.4339 1.4402 1.4101 1.4098 1.444 1.3814 1.0877 1.4201 1.4182 1.3394 1.0777 1.3902 1.0876 1.3961 1.4055 1.4104 1.087 1.4044 1.0838 1.0887 1.0872 1.3978 1.0868 1.3909 1.0887 1.3856 1.0862 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|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 2 5 5 8 4 4 6 5 5 7 6 6 10 4 4 10 4 4 13 7 7 8 7 7 15 5 5 13 3 3 9 6 6 18 11 11 18 8 8 19 9 9 19 14 14 15 16 16 17 11 11 22 15 15 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 13 13 8 9 9 6 12 12 7 14 14 10 11 11 10 16 16 13 17 17 8 24 24 15 20 20 13 25 25 9 12 12 18 26 26 18 21 21 19 27 27 19 28 28 15 29 29 17 30 30 22 31 31 23 32 32 23 33 33 22 34 34 124.3381 117.8264 117.8354 124.7942 110.6805 124.5253 119.8539 106.9087 133.2374 119.2057 120.9669 119.8274 117.8888 118.7962 123.315 115.7077 116.0271 128.2653 105.4506 119.8423 134.7071 122.5498 120.5318 116.9184 119.4178 124.153 116.4292 106.2034 124.0773 129.7193 129.4234 119.8199 110.7567 120.9147 121.1599 117.9254 120.0861 120.6964 119.2174 120.2259 120.3828 119.3912 118.1433 122.254 119.6027 120.9577 118.3622 120.6801 121.2361 119.3001 119.4638 122.3093 121.2172 116.4735 121.0659 120.5462 118.3879 119.9823 119.9052 120.1125 119.5169 120.1977 120.2854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 1 1 2 2 8 8 9 9 5 5 9 9 5 5 8 8 4 4 12 12 4 4 6 6 5 5 14 14 5 5 7 7 6 6 11 11 6 6 10 10 4 4 16 16 4 4 10 10 4 4 17 17 4 4 13 13 7 7 20 20 7 7 15 15 5 5 25 25 6 6 26 26 11 11 21 21 11 11 18 18 8 8 27 27 9 9 28 28 11 11 31 31 15 15 32 32 20 20 33 33 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 13 13 13 13 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 12 12 12 12 7 7 7 7 14 14 14 14 10 10 10 10 11 11 11 11 10 10 10 10 16 16 16 16 13 13 13 13 17 17 17 17 15 15 15 15 20 20 20 20 13 13 13 13 18 18 18 18 18 18 18 18 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 9 12 9 12 6 12 6 12 10 16 10 16 13 17 13 17 7 14 7 14 13 25 13 25 10 11 10 11 18 26 18 26 8 24 8 24 15 20 15 20 7 24 7 24 19 27 19 27 3 12 3 12 19 28 19 28 18 21 18 21 22 31 22 31 3 9 3 9 15 29 15 29 14 29 14 29 23 32 23 32 17 30 17 30 16 30 16 30 23 33 23 33 22 34 22 34 21 34 21 34 -0.0076 -179.9772 -179.9628 0.0676 -0.0003 -179.9925 179.9947 0.0025 0.0002 -179.9958 -179.9941 0.0099 -0.0058 -179.9957 179.9892 -0.0007 0.0002 -180.0 179.9901 -0.0101 0.0022 179.9843 -179.9886 -0.0065 -0.0002 -179.9909 -180.0 0.0093 179.9904 -0.0074 -0.0098 179.9924 0.0001 179.9952 179.9904 -0.0145 -0.0043 179.9861 -179.9945 -0.0041 -0.0002 -179.9954 179.9953 0.0 -0.014 179.9954 179.9906 0.0 -179.9643 0.0074 0.0233 179.9951 -0.0044 179.999 -179.9906 0.0128 -0.0004 179.9949 -179.9914 0.0038 -179.9895 0.005 0.0011 179.9956 179.969 -0.0059 -0.0117 -179.9866 0.0051 179.9993 -179.9971 -0.0029 0.0001 -179.994 -179.9953 0.0107 -0.0046 -180.0 179.9907 -0.0047 0.0097 -179.9938 -179.9996 -0.0031 -0.0001 -179.9966 179.9966 0.0 -0.0055 179.9999 179.9998 0.0052 0.0002 -179.9956 179.9957 -0.0002 0.0047 -179.9994 179.9993 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 12880 NPrTT= 67677 LenC2= 11095 LenP2D= 36418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.27D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01585 0.01672 0.01687 0.01692 0.01780 0.01793 0.01848 0.01884 0.01930 0.01942 0.01955 0.01972 0.01990 0.01990 0.01996 0.02015 0.02026 0.02060 0.02096 0.02110 0.02138 0.02144 0.02168 0.02183 0.02191 0.02191 0.02205 0.02246 0.02316 0.02338 0.09798 0.11856 0.15725 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16033 0.21956 0.22064 0.22397 0.22549 0.23048 0.23449 0.23776 0.24138 0.24444 0.24684 0.24855 0.24968 0.25000 0.25004 0.25105 0.27851 0.32530 0.33420 0.34965 0.35002 0.35096 0.35105 0.35153 0.35189 0.35215 0.35231 0.35291 0.35437 0.35636 0.36513 0.37081 0.38260 0.38942 0.39702 0.40587 0.40851 0.41640 0.42542 0.42950 0.43366 0.44277 0.44562 0.44953 0.45181 0.45540 0.46034 0.46550 0.47117 0.47427 0.47775 0.49211 0.54670 0.76324 0.85041 RFO step: Lambda=-6.59561209D-07. 1 2 0.00023133 0.00000006 0.00000115 0.00000115 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 R34 R35 R36 R37 R38 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.45961 2.45193 2.72324 2.68828 2.67186 2.70367 2.69027 2.75967 2.77390 2.72362 2.68614 2.78710 2.69699 2.72323 2.78427 2.64553 2.06856 2.72547 2.69671 2.64746 2.05956 2.60980 2.06857 2.73393 2.69802 2.65299 2.07118 2.72347 2.06590 2.07178 2.06994 2.65216 2.06715 2.64610 2.07144 2.68778 2.06979 2.06897 2.15863 2.05254 2.07202 2.16986 1.93990 2.17342 2.07993 1.86103 2.34223 2.06006 2.13229 2.09084 2.09757 2.06768 2.11794 2.03094 2.02887 2.22337 1.82090 2.06712 2.39516 2.12801 2.09180 2.06338 2.08232 2.14792 2.05294 1.87984 2.23454 2.16880 2.19292 2.16715 1.92311 2.11287 2.07008 2.10024 2.09189 2.09624 2.09505 2.09022 2.09713 2.09583 2.06402 2.11306 2.10611 2.12077 2.09925 2.06317 2.14271 2.07894 2.06153 2.12106 2.09968 2.06245 2.11056 2.07215 2.10047 2.10280 2.08909 2.09129 2.08277 2.10348 2.09693 -0.00036 3.14127 -3.14120 0.00043 0.00000 -3.14158 -3.14159 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00002 -3.14158 -3.14157 0.00001 0.00000 -3.14159 3.14158 -0.00001 -0.00004 -3.14158 3.14157 0.00002 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00001 -3.14159 -0.00002 3.14159 3.14158 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00002 -3.14159 -3.14158 -0.00001 0.00001 3.14159 -3.14158 0.00000 3.14158 -0.00004 0.00000 3.14156 -0.00002 -3.14159 3.14156 -0.00001 0.00001 -3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00000 3.14159 -3.14158 0.00005 -0.00003 -3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 0.00002 -3.14157 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00015 0.00017 -0.00035 0.00003 0.00011 -0.00006 0.00013 -0.00003 -0.00003 0.00003 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00006 0.00002 0.00004 0.00004 0.00026 0.00004 0.00007 0.00001 0.00001 0.00007 0.00001 0.00003 0.00007 0.00003 0.00001 0.00001 0.00002 0.00001 0.00005 0.00001 0.00007 0.00003 0.00004 -0.00012 0.00007 0.00005 -0.00003 0.00004 -0.00001 -0.00004 -0.00001 0.00005 0.00004 -0.00004 0.00000 0.00000 0.00003 -0.00003 0.00003 0.00004 -0.00007 0.00005 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00012 -0.00002 -0.00009 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 0.00013 0.00016 -0.00029 0.00019 -0.00014 -0.00004 -0.00007 0.00006 0.00001 -0.00003 -0.00007 0.00010 0.00016 0.00042 -0.00058 0.00048 -0.00015 -0.00033 -0.00005 0.00005 0.00001 0.00002 0.00000 -0.00002 -0.00018 0.00003 0.00015 0.00013 0.00008 -0.00021 -0.00004 -0.00004 0.00008 0.00002 -0.00003 0.00001 -0.00008 -0.00002 0.00010 -0.00008 0.00014 -0.00006 0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00042 0.00037 -0.00040 -0.00046 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00004 0.00002 0.00008 -0.00001 0.00005 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00009 0.00001 0.00006 0.00002 -0.00001 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00011 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00003 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 2.45992 2.45227 2.72213 2.68837 2.67198 2.70356 2.69055 2.75943 2.77375 2.72370 2.68615 2.78703 2.69705 2.72332 2.78426 2.64561 2.06862 2.72547 2.69680 2.64800 2.05968 2.60990 2.06860 2.73401 2.69817 2.65297 2.07125 2.72363 2.06597 2.07179 2.06996 2.65219 2.06716 2.64617 2.07147 2.68793 2.06986 2.06907 2.15806 2.05287 2.07226 2.16981 1.93994 2.17344 2.07976 1.86098 2.34245 2.06023 2.13209 2.09086 2.09755 2.06775 2.11788 2.03107 2.02903 2.22308 1.82108 2.06698 2.39512 2.12794 2.09185 2.06339 2.08230 2.14785 2.05304 1.88000 2.23496 2.16822 2.19340 2.16700 1.92278 2.11281 2.07013 2.10025 2.09192 2.09624 2.09503 2.09004 2.09716 2.09599 2.06415 2.11314 2.10590 2.12073 2.09921 2.06324 2.14273 2.07891 2.06154 2.12098 2.09966 2.06255 2.11048 2.07229 2.10041 2.10281 2.08908 2.09129 2.08282 2.10346 2.09690 0.00006 -3.14155 3.14158 -0.00003 -0.00001 3.14157 3.14159 -0.00002 0.00001 -3.14159 -3.14159 0.00000 -0.00002 3.14159 3.14158 0.00000 0.00001 3.14159 -3.14157 0.00001 0.00005 -3.14159 -3.14156 -0.00001 -0.00001 3.14159 -3.14159 0.00000 -3.14158 0.00001 0.00000 3.14159 0.00001 3.14159 -3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 -3.14159 3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 -3.14156 0.00005 0.00002 -3.14156 0.00001 3.14158 -3.14157 0.00001 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14155 -0.00006 0.00000 3.14158 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000044 0.001240 0.000231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.895386e-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 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 3 3 13 5 8 9 6 12 7 14 10 11 10 16 13 17 24 15 20 13 25 18 26 18 21 19 27 19 28 29 30 22 31 23 32 23 33 34 1.3016 1.2975 1.4411 1.4226 1.4139 1.4307 1.4236 1.4604 1.4679 1.4413 1.4214 1.4749 1.4272 1.4411 1.4734 1.4 1.0946 1.4423 1.427 1.401 1.0899 1.381 1.0946 1.4467 1.4277 1.4039 1.096 1.4412 1.0932 1.0963 1.0954 1.4035 1.0939 1.4003 1.0962 1.4223 1.0953 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 2 5 5 8 4 4 6 5 5 7 6 6 10 4 4 10 4 4 13 7 7 8 7 7 15 5 5 13 3 3 9 6 6 18 11 11 18 8 8 19 9 9 19 14 14 15 16 16 17 11 11 22 15 15 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 13 13 8 9 9 6 12 12 7 14 14 10 11 11 10 16 16 13 17 17 8 24 24 15 20 20 13 25 25 9 12 12 18 26 26 18 21 21 19 27 27 19 28 28 15 29 29 17 30 30 22 31 31 23 32 32 23 33 33 22 34 34 123.6801 117.6017 118.7181 124.324 111.1483 124.5277 119.1712 106.629 134.1998 118.0328 122.1711 119.7961 120.1816 118.4694 121.3489 116.3645 116.2458 127.3897 104.3298 118.4375 137.2328 121.9259 119.8511 118.2231 119.3084 123.0668 117.6248 107.707 128.0297 124.2633 125.6453 124.1687 110.186 121.0584 118.6068 120.3348 119.8566 120.1058 120.0376 119.7611 120.1565 120.0824 118.2595 121.0692 120.6713 121.5111 120.2782 118.2107 122.7685 119.1146 118.1169 121.5276 120.3029 118.1695 120.9261 118.7256 120.3483 120.4817 119.6962 119.8221 119.334 120.5206 120.1454 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 1 1 2 2 8 8 9 9 5 5 9 9 5 5 8 8 4 4 12 12 4 4 6 6 5 5 14 14 5 5 7 7 6 6 11 11 6 6 10 10 4 4 16 16 4 4 10 10 4 4 17 17 4 4 13 13 7 7 20 20 7 7 15 15 5 5 25 25 6 6 26 26 11 11 21 21 11 11 18 18 8 8 27 27 9 9 28 28 11 11 31 31 15 15 32 32 20 20 33 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 13 13 13 13 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 12 12 12 12 7 7 7 7 14 14 14 14 10 10 10 10 11 11 11 11 10 10 10 10 16 16 16 16 13 13 13 13 17 17 17 17 15 15 15 15 20 20 20 20 13 13 13 13 18 18 18 18 18 18 18 18 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 9 12 9 12 6 12 6 12 10 16 10 16 13 17 13 17 7 14 7 14 13 25 13 25 10 11 10 11 18 26 18 26 8 24 8 24 15 20 15 20 7 24 7 24 19 27 19 27 3 12 3 12 19 28 19 28 18 21 18 21 22 31 22 31 3 9 3 9 15 29 15 29 14 29 14 29 23 32 23 32 17 30 17 30 16 30 16 30 23 33 23 33 22 34 22 34 21 34 21 -0.0208 -180.0187 180.0225 0.0246 0.0 180.0006 180.0 0.0006 -0.0004 -180.0001 -180.0004 -0.0001 0.001 180.0005 180.001 0.0005 -0.0001 180.0004 -180.0009 -0.0004 -0.0021 -179.9995 -180.0013 0.0013 0.0007 180.0004 -179.9998 -0.0001 -180.0001 -0.0001 0.0004 180.0004 -0.0011 179.9998 -180.0008 0.0002 -0.0003 179.9999 179.9994 -0.0004 0.0009 -180.0 180.0006 -0.0003 0.0003 -180.0004 180.0006 -0.0001 -180.0005 -0.0023 0.0002 -180.0016 -0.001 180.0001 -180.0017 -0.0006 0.0004 -179.9998 -179.9998 0.0 -180.0002 -0.0003 0.0 179.9999 180.001 0.0028 -0.0015 180.0003 -0.0002 -180.0003 -180.0003 -0.0003 -0.0002 -180.0001 180.0001 0.0001 0.0001 180.0001 179.9998 -0.0002 -0.0008 -180.0008 -180.0002 -0.0001 0.0012 180.0011 -179.9999 0.0 0.0 180.0 -179.9999 0.0001 -0.0001 -180.0002 179.9999 -0.0001 0.0 -179.9999 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 286.2194999999998 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13263 0.85894 0.98105 0.91797 1.07494 1.21178 1.04897 0.27110 0.34513 0.36954 1.13263 0.85892 0.98240 0.90943 1.37545 0.90130 1.06014 0.43816 0.17613 0.36848 1.15948 0.83051 0.89633 0.57366 1.01818 0.97903 0.98835 0.16743 0.06378 0.29972 1.17410 0.81347 0.74954 0.42309 0.94668 0.95413 0.81871 0.10503 0.19610 0.21929 1.17422 0.81356 0.75009 0.42636 0.93444 0.92842 0.79498 -0.10915 -0.09554 0.22360 1.17427 0.81364 0.75828 0.42824 0.95017 0.93775 0.75954 -0.25909 -0.19581 0.19940 1.17428 0.81367 0.74896 0.46547 0.92451 0.91886 0.78358 -0.16977 -0.17152 0.21805 1.17423 0.81371 0.75802 0.35706 0.93911 0.94633 0.78053 -0.31794 -0.34577 0.19296 1.17421 0.81368 0.75790 0.33661 0.94850 0.91801 0.80608 -0.15022 -0.15665 0.20260 1.17436 0.81381 0.74949 0.61447 0.93437 0.94084 0.73372 0.23728 0.29607 0.23775 1.17427 0.81369 0.75126 0.45360 0.92384 0.92991 0.78211 -0.10791 -0.08091 0.21197 1.17433 0.81386 0.75127 0.60177 0.91338 0.97616 0.74276 0.23590 0.19689 0.20602 1.17421 0.81371 0.76097 0.31383 0.84243 0.93040 0.87777 -0.04981 -0.12600 0.22200 1.17430 0.81392 0.74790 0.56566 0.94171 0.93985 0.76408 0.16860 0.13182 0.23913 1.17426 0.81373 0.75901 0.38987 0.94258 0.93249 0.78196 -0.11418 -0.33735 0.20153 1.17437 0.81396 0.75466 0.56398 0.93106 0.94332 0.74197 0.16669 0.15712 0.24156 1.17437 0.81393 0.75877 0.56584 0.97999 0.92753 0.71668 0.21671 0.05486 0.20793 1.17435 0.81388 0.75268 0.57527 0.94331 0.94685 0.73879 0.19849 0.13598 0.23864 1.17438 0.81409 0.75482 0.51733 0.92205 0.94156 0.75536 0.00293 0.09280 0.24611 1.17433 0.81397 0.75107 0.54256 0.92754 0.94214 0.75997 0.02367 0.17562 0.24048 1.17434 0.81394 0.75311 0.55430 0.92631 0.95006 0.75544 0.06907 0.20463 0.24281 1.17437 0.81405 0.75513 0.52033 0.93365 0.94252 0.75247 0.05449 0.07477 0.23790 1.17436 0.81408 0.75502 0.52567 0.95254 0.92780 0.75353 0.14867 -0.03807 0.23504 0.52073 0.23587 0.51306 0.19000 0.52000 0.22908 0.51931 0.22626 0.51474 0.18626 0.51874 0.23392 0.51812 0.24282 0.52279 0.25042 0.51956 0.22928 0.51960 0.24144 0.52006 0.23847 7.2735 -3.2663 -0.0002 7.9732 -142.2921 -115.9991 -135.7191 17.5158 0.0091 -0.0008 -10.9553 15.3377 -4.3824 17.5158 0.0091 -0.0008 270.2760 -38.1154 -0.0022 43.1286 -82.4919 -0.0157 -22.7593 7.2546 0.0021 -0.0070 -8520.2448 -2046.9268 -145.0304 427.9031 0.4606 182.7241 -0.0017 -0.0349 0.0193 -1724.3205 -1483.8873 -430.8696 -0.0373 -0.0152 -29.6957 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 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:23,22,19,21,16,20,17,18,14,10,12,15,8,11,6,9,7,5,13,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s5;s6;s4;s4;s7s8;s7;s5;s3s9s12;s6;s11;s8;s9;s14s15;s16s17;s11;s15;s20;s21s22;s10;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291432 0.000000 1.301568 1.297507 0.000000 4.262288 4.626922 3.695151 0.000000 4.637937 4.269943 3.704163 1.422576 0.000000 6.057132 5.501352 5.078710 2.454531 1.423631 0.000000 6.947245 6.746685 6.140315 2.807407 2.479043 1.467884 0.000000 5.414928 6.020666 5.022812 1.413887 2.508206 2.914711 2.490578 0.000000 2.903086 3.741410 2.592726 1.430722 2.353571 3.684300 4.231198 2.517777 0.000000 6.659142 6.935657 6.093663 2.414153 2.851715 2.504628 1.421447 1.427186 3.769707 0.000000 8.386696 8.023483 7.521587 4.282211 3.818914 2.528621 1.474868 3.843067 5.704572 2.525290 0.000000 3.655458 2.851444 2.511418 2.312008 1.460353 2.656721 3.910857 3.680615 2.357563 4.276310 5.172992 0.000000 2.347096 2.357355 1.441078 2.293740 2.310823 3.719611 4.709850 3.669281 1.473370 4.667641 6.110002 1.400977 0.000000 6.857150 5.831174 5.719988 3.792367 2.507792 1.441277 2.516851 4.355650 4.859894 3.814488 2.887494 3.213804 4.533784 0.000000 8.935462 8.202028 7.920904 5.136431 4.304238 2.880778 2.517509 5.008053 6.489618 3.825872 1.442258 5.434814 6.593109 2.467574 0.000000 5.491870 6.604593 5.440568 2.424424 3.772167 4.349396 3.854301 1.441072 2.864364 2.571248 5.095970 4.702221 4.290269 5.790600 6.356220 0.000000 3.082540 4.629390 3.348180 2.431960 3.654812 4.874545 5.130336 2.899532 1.399953 4.319876 6.586964 3.747003 2.675657 6.150596 7.547951 2.497636 0.000000 8.227478 7.192350 7.100337 4.911504 3.765847 2.457315 2.884619 5.186728 6.105938 4.305774 2.500132 4.592260 5.894457 1.381049 1.446736 6.618822 7.330131 0.000000 4.514922 6.015464 4.754009 2.763640 4.179101 5.110388 4.944602 2.460918 2.438738 3.816089 6.298585 4.704165 3.893946 6.513049 7.459128 1.403901 1.441196 7.520058 0.000000 9.441930 9.290555 8.684210 5.207573 5.028332 3.860445 2.551152 4.420221 6.632033 2.993043 1.427036 6.445396 7.248648 4.312551 2.454626 5.415096 7.307792 3.784402 6.753401 0.000000 10.361034 9.570308 9.333901 6.535439 5.731776 4.308205 3.827928 6.295291 7.904802 5.011202 2.486818 6.837563 8.017211 3.759982 1.427731 7.580429 8.929620 2.489852 8.756209 2.820245 0.000000 10.777497 10.493312 9.965951 6.572355 6.272808 4.997174 3.835493 5.823482 8.001626 4.396300 2.469961 7.642500 8.541673 5.142689 2.830842 6.797628 8.708707 4.277528 8.147965 1.403465 2.436196 0.000000 11.201574 10.626027 10.264439 7.152172 6.577170 5.186141 4.345603 6.642776 8.571221 5.247917 2.871178 7.819494 8.887958 4.927123 2.460492 7.777016 9.446341 3.777045 9.063802 2.453131 1.400254 1.422313 0.000000 7.575940 7.992006 7.100474 3.405540 3.946343 3.497696 2.183503 2.170869 4.673155 1.094634 2.751135 5.366929 5.692459 4.697143 4.182952 2.825681 4.998520 4.956287 4.211391 2.652254 5.148242 3.999530 5.086389 0.000000 4.119429 2.660238 2.838942 3.373623 2.298157 3.128497 4.540828 4.704210 3.402986 5.142113 5.627946 1.089873 2.206768 3.193252 5.615672 5.781699 4.768558 4.539620 5.784583 6.987550 6.950586 8.075807 8.066780 6.235823 0.000000 6.517081 5.176850 5.289554 4.147494 2.734310 2.187759 3.500924 4.988312 4.954039 4.688345 3.982124 2.903010 4.302101 1.094640 3.461333 6.379818 6.325809 2.152338 6.910394 5.407073 4.640918 6.207556 5.894128 5.647088 2.527851 0.000000 6.535053 7.700591 6.531793 3.429007 4.694613 5.052568 4.273600 2.205643 3.960062 2.864370 5.302085 5.735614 5.383678 6.478037 6.669060 1.096020 3.483916 7.143218 2.171344 5.327872 7.768755 6.644065 7.767784 2.681500 6.802629 7.177705 0.000000 2.552529 4.520767 3.233007 3.437170 4.528968 5.832154 6.192014 3.992546 2.175930 5.412984 7.656466 4.331590 3.046438 7.035802 8.573524 3.479691 1.093225 8.271317 2.208983 8.399944 9.968842 9.800292 10.521492 6.078990 5.249830 7.094295 4.374040 0.000000 8.927434 7.662782 7.736124 5.895293 4.657928 3.453570 3.980833 6.259504 7.011303 5.402074 3.480415 5.273207 6.638094 2.153155 2.189650 7.696191 8.286396 1.096340 8.556933 4.642733 2.693225 4.886446 4.090162 6.034607 5.013629 2.486674 8.237791 9.186895 0.000000 5.042860 6.797462 5.506374 3.858987 5.273448 6.190321 5.939323 3.450967 3.420834 4.720805 7.239155 5.743247 4.825098 7.600777 8.456286 2.160370 2.182842 8.582528 1.095364 7.565260 9.717106 8.938373 9.937246 4.944143 6.812397 8.005474 2.486248 2.515211 9.629199 0.000000 9.333376 9.449182 8.708992 5.074877 5.199025 4.250412 2.798919 4.041916 6.449658 2.680413 2.192785 6.656947 7.269731 4.990165 3.456725 4.797804 6.927940 4.684836 6.186666 1.093886 3.913610 2.148444 3.431197 1.975329 7.338128 6.072004 4.530974 8.016744 5.618957 6.894657 0.000000 10.882948 9.882051 9.782809 7.274166 6.319520 4.915378 4.694073 7.184420 8.589398 5.966921 3.471477 7.271593 8.538795 4.072470 2.178149 8.518773 9.698893 2.694532 9.637145 3.916331 1.096161 3.435889 2.171017 6.189746 7.224803 4.764381 8.773462 10.707179 2.431959 10.630246 5.009765 0.000000 11.595385 11.443170 10.850400 7.346248 7.188822 5.975450 4.715241 6.449489 8.761408 5.041451 3.456566 8.593646 9.414540 6.214205 3.926125 7.260208 9.348388 5.372815 8.648567 2.166201 3.428033 1.095287 2.184510 4.437263 9.084506 7.286962 6.947671 10.440812 5.963868 9.347772 2.462509 4.341951 0.000000 12.283339 11.655026 11.329371 8.246941 7.652651 6.251632 5.440457 7.722724 9.665422 6.318995 3.965999 8.868308 9.963024 5.894693 3.454866 8.828328 10.537667 4.659879 10.131743 3.442928 2.171763 2.187635 1.094854 6.095082 9.067584 6.808357 8.769465 11.614254 4.785403 10.986553 4.327514 2.510117 2.516843 0.000000 0.6169675 0.1503124 0.1208658 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= 240 240 240 240 240 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 67677 LenC2= 11019 LenP2D= 36036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.04D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -972.193287464967 -972.331621789406 -0.138334324439 -972.536113273133 -0.204491483728 -972.492071911928 0.044041361205 -972.533456749075 -0.041384837146 -972.572336583578 -0.038879834503 -972.578284436652 -0.005947853074 -972.579071508985 -0.000787072332 -972.579224711935 -0.000153202950 -972.579235873740 -0.000011161806 -972.579344120472 -0.000108246732 -972.579341491628 0.000002628844 -972.579344823990 -0.000003332362 -972.579344602494 0.000000221495 -972.579344878724 -0.000000276230 -972.579344921435 -0.000000042710 -972.579344922450 -0.000000001015 -972.579344922611 -0.000000000161 -972.579344922676 -0.000000000065 -972.579344922660 0.000000000016 -972.579344923 20 9.697522401879e+02 -5.672324761368e+03 2.026131784264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86161946e+00 -1.28506164e+00 -8.47229575e-05 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 8 8 7 6 6 6 6 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 1 -0.058072689 -0.040110490 0.000074763 -0.005369196 0.065988557 0.000008943 0.022841912 -0.017049180 -0.000118192 0.012587903 -0.010331760 -0.000006912 0.001750004 0.031927117 -0.000007017 -0.007448419 0.002193337 -0.000009773 -0.016161181 -0.029151711 0.000014603 0.012887557 -0.001970806 -0.000020319 -0.045395703 -0.003392776 0.000027834 0.018860664 0.002027710 -0.000010588 0.012690798 -0.013856479 0.000007458 0.064641260 0.013997941 0.000000247 -0.022220302 -0.006740158 0.000034755 0.025486943 0.028783899 0.000004855 0.014290510 -0.006350009 0.000005578 -0.013238490 -0.019978613 0.000021167 -0.017807430 0.002855018 -0.000003234 -0.035567655 0.025798487 -0.000022947 0.020336872 -0.016500767 -0.000013084 -0.001325791 -0.009680244 0.000003440 0.016287022 0.002569081 0.000005074 -0.009294408 -0.020047589 -0.000010872 0.012991911 0.019553687 0.000003783 0.006040393 -0.003191978 0.000004240 -0.005788903 0.007556373 -0.000003025 -0.005458447 0.001731153 0.000000676 0.003036737 -0.005706382 -0.000000365 -0.006456004 0.002828063 0.000005114 0.004602945 0.003298382 0.000003455 -0.002283396 -0.004549690 0.000000078 -0.005069496 -0.004372415 -0.000001789 -0.001676377 0.005929147 -0.000002218 0.002892731 -0.005459453 0.000004314 0.006407725 0.001402549 -0.000000042 0.065988557 0.016459622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -972.609250840073 -972.610442557620 -0.001191717547 -972.610442801130 -0.000000243510 -972.610431233253 0.000011567878 -972.610440442241 -0.000009208989 -972.610459733706 -0.000019291465 -972.610603200054 -0.000143466348 -972.610603640596 -0.000000440542 -972.610603306356 0.000000334240 -972.610603674108 -0.000000367752 -972.610603695178 -0.000000021069 -972.610603698199 -0.000000003021 -972.610603698381 -0.000000000182 -972.610603698401 -0.000000000020 -972.610603698402 -0.000000000001 -972.610603698 15 9.679181922345e+02 -5.608178028184e+03 1.995193933341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.780831 -18.780119 -14.195097 -9.966196 -9.951705 -9.949489 -9.943488 -9.941714 -9.940503 -9.939049 -9.938680 -9.935507 -9.935147 -9.935125 -9.934729 -9.933898 -9.930421 -9.929449 -9.928429 -9.927572 -9.927158 -9.926679 -9.918341 -1.087827 -0.931324 -0.846654 -0.818742 -0.785628 -0.778440 -0.749753 -0.727607 -0.711182 -0.698527 -0.680430 -0.672037 -0.638249 -0.611182 -0.590762 -0.572093 -0.567390 -0.540655 -0.528185 -0.506936 -0.489886 -0.477928 -0.468530 -0.453178 -0.452708 -0.448598 -0.438285 -0.426247 -0.422748 -0.411295 -0.405261 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15.953645 15.955944 15.953379 15.955093 15.954074 15.953971 15.955657 15.948108 2.479349 2.811840 1.496813 1.492377 1.585674 1.517231 1.539273 1.786910 1.691543 1.749617 1.656198 1.680961 1.780435 1.573605 1.514277 1.466644 1.623946 1.457743 1.560929 1.714347 1.261966 1.777034 1.540620 1.547086 1.661060 1.355982 1.883174 1.369847 1.466851 1.626112 1.488755 1.546708 1.435075 0.936879 1.501708 1.378968 1.387547 0.960840 1.427031 1.477649 1.485955 1.002627 1.095601 1.596845 1.533439 1.060817 1.154239 1.196241 2.401351 2.395320 1.259232 1.277325 2.565336 1.374778 1.660438 2.169399 1.408797 1.535743 1.457856 1.597833 1.567325 1.702312 1.785015 1.244776 1.406834 1.852240 2.263622 1.400161 1.822121 1.346898 1.223626 1.355391 1.291686 1.353605 1.251366 1.912345 1.615892 1.859997 1.615833 1.753363 1.573530 1.572441 1.458937 1.164454 1.430330 1.269712 1.505488 1.354694 1.276766 1.739839 1.848074 1.364470 1.284744 1.515549 1.612753 1.361411 1.329092 1.662452 1.759132 1.366328 1.937337 1.526650 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57.403249 57.410220 57.414328 57.410448 57.402662 57.406687 57.405966 57.395134 57.393850 57.396045 57.396370 57.381725 57.392234 57.389487 80.066012 105.851983 105.838101 9.679181922345D+02 PT2548.500S Sun Jul 9 20:17:15 2017 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 31 32 33 34 O O N C C C C 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 H -0.212060 -0.203040 0.023534 -0.400150 0.159022 0.433621 0.293909 0.701752 0.349273 -0.732164 0.148169 -0.612348 0.240487 -0.486956 0.456114 -0.488683 -0.416597 -0.518229 -0.221438 -0.351358 -0.444007 -0.259673 -0.248648 0.243406 0.296933 0.250923 0.254427 0.299002 0.247333 0.239056 0.226795 0.251167 0.238963 0.241466 0.00000 -9.94949 -9.94349 -9.94171 -9.94050 -9.93905 -9.93868 -9.93551 -9.93515 -9.93512 -9.93473 -9.93390 -9.93042 -9.92945 -9.92843 -9.92757 -9.92716 -9.92668 -9.91834 -1.08783 -0.93132 -0.84665 -0.81874 -0.78563 -0.77844 -0.74975 -0.72761 -0.71118 -0.69853 -0.68043 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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0.00193 0.00062 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13275 0.85885 0.98819 0.93329 1.07620 1.15942 1.05158 0.30396 0.34179 0.38537 1.13276 0.85884 0.98993 0.92539 1.36486 0.86599 1.05621 0.45616 0.19119 0.38103 1.15963 0.83048 0.89019 0.65156 0.99309 0.95323 0.97183 0.16121 0.06239 0.31336 1.17423 0.81359 0.74335 0.52309 0.92076 0.92917 0.80213 0.10278 0.17072 0.22848 1.17428 0.81366 0.74793 0.46182 0.92255 0.91462 0.79093 -0.12498 -0.07654 0.23100 1.17436 0.81371 0.75377 0.50028 0.92856 0.91809 0.74918 -0.23017 -0.22275 0.20405 1.17434 0.81371 0.74664 0.49460 0.90966 0.91212 0.77773 -0.15747 -0.20738 0.22216 1.17430 0.81376 0.75447 0.41614 0.92586 0.92944 0.77317 -0.33052 -0.33819 0.20030 1.17430 0.81377 0.75439 0.40123 0.92281 0.90705 0.79297 -0.13684 -0.15420 0.21372 1.17437 0.81382 0.74979 0.61913 0.93046 0.94030 0.73298 0.23848 0.27527 0.23865 1.17434 0.81372 0.74881 0.49999 0.90901 0.92078 0.77261 -0.08743 -0.10056 0.21759 1.17439 0.81393 0.75178 0.60904 0.89307 0.96725 0.73576 0.23332 0.19922 0.21596 1.17433 0.81385 0.75761 0.38230 0.81773 0.90449 0.86141 -0.06312 -0.15437 0.23069 1.17434 0.81396 0.74824 0.57052 0.93861 0.92459 0.76348 0.15920 0.13052 0.24107 1.17434 0.81380 0.75446 0.45681 0.92550 0.91265 0.77254 -0.11294 -0.33077 0.20896 1.17440 0.81399 0.75472 0.56987 0.92768 0.93149 0.74113 0.15907 0.15226 0.24434 1.17444 0.81397 0.75872 0.59030 0.97146 0.90905 0.70781 0.20854 0.03693 0.21204 1.17440 0.81392 0.75344 0.57808 0.93756 0.93221 0.73537 0.18095 0.13061 0.24058 1.17441 0.81412 0.75471 0.52353 0.91893 0.92939 0.75232 -0.00638 0.10057 0.24798 1.17435 0.81399 0.75083 0.54857 0.92432 0.93496 0.76097 0.01667 0.16163 0.24399 1.17438 0.81397 0.75308 0.56280 0.91549 0.94513 0.75216 0.06987 0.19993 0.24712 1.17441 0.81408 0.75450 0.54019 0.92644 0.93039 0.74622 0.04996 0.07915 0.24134 1.17441 0.81413 0.75450 0.54239 0.94504 0.91262 0.74967 0.14456 -0.02941 0.24006 0.51738 0.24428 0.50781 0.20328 0.51572 0.23417 0.51472 0.23538 0.50936 0.19476 0.51476 0.24320 0.51450 0.25418 0.51968 0.25861 0.51587 0.23615 0.51543 0.25120 0.51529 0.24845 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 31 32 33 34 O O N C C C C 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 H -0.231403 -0.222357 0.013015 -0.408290 0.144745 0.410913 0.313888 0.681267 0.310788 -0.713243 0.131135 -0.593727 0.275082 -0.464531 0.424666 -0.468946 -0.383259 -0.477113 -0.209583 -0.330286 -0.433933 -0.256680 -0.247972 0.238344 0.288917 0.250109 0.249908 0.295872 0.242039 0.231321 0.221711 0.247975 0.233369 0.236256 0.00000 3.14383686e+00 -1.29522401e+00 5.17246572e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9908 -3.2921 0.0013 8.6424 -146.0134 -114.8137 -137.2239 18.0914 -0.0065 0.0016 -13.3297 17.8700 -4.5403 18.0914 -0.0065 0.0016 311.0378 -39.7976 -0.0079 47.1313 -88.9748 0.0390 -20.8649 6.3590 0.0073 -0.0145 -8998.7539 -2081.9095 -148.1787 486.2591 -0.3228 200.5199 0.0722 -0.1390 0.0691 -1791.9231 -1553.2103 -444.4157 0.0792 -0.0784 -25.2125 0 -972.6106037 4.468E-9 1.085E-4 -9.9103279,13.2858965,-3.3755685,13.450526,-0.0048202,0.0012119 C01 [X(C20H11N1O2)] 3.1438369 -1.295224 0.0005172 @ -0.000164976 -0.000033648 0.000033549 -0.000083265 0.000159658 0.000034401 0.000587303 -0.000222389 -0.000096137 -0.000144412 0.000057939 -0.000000264 -0.000116419 0.000104601 0.000000823 0.000141186 -0.000117694 0.000000940 0.000034392 0.000074132 -0.000001340 -0.000003052 -0.000004600 -0.000001101 0.000195870 0.000066136 0.000003298 0.000014228 -0.000033744 0.000001930 -0.000055655 -0.000021691 -0.000000546 0.000280710 0.000026583 -0.000001364 -0.000688805 -0.000014619 0.000027600 -0.000088055 0.000011036 -0.000000068 -0.000054162 0.000008755 0.000000447 0.000034532 -0.000055356 -0.000001410 -0.000020287 0.000044819 -0.000002447 0.000084631 0.000003281 -0.000000174 -0.000003893 -0.000025907 0.000001684 0.000002351 -0.000053595 0.000000135 0.000020993 0.000056482 -0.000000078 -0.000010882 -0.000024586 0.000000031 0.000010013 0.000012234 -0.000000138 0.000014908 -0.000019181 -0.000000019 -0.000025454 0.000044351 0.000000345 0.000008659 0.000023236 -0.000000219 0.000012892 -0.000024615 -0.000000013 -0.000027347 -0.000018798 -0.000000445 -0.000018447 0.000014399 0.000000083 0.000008277 -0.000017010 0.000000470 -0.000011102 -0.000005830 -0.000000052 0.000022501 0.000002862 -0.000000010 0.000008290 -0.000027058 -0.000000003 0.000034475 0.000009816 0.000000094 286.2194999999998 AuxInfo=1/0/N:23,22,19,21,16,20,17,18,14,10,12,15,8,11,6,9,7,5,13,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s5;s6;s4;s4;s7s8;s7;s5;s3s9s12;s6;s11;s8;s9;s14s15;s16s17;s11;s15;s20;s21s22;s10;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000135688 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:23,22,19,21,16,20,17,18,14,10,12,15,8,11,6,9,7,5,13,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s5;s6;s4;s4;s7s8;s7;s5;s3s9s12;s6;s11;s8;s9;s14s15;s16s17;s11;s15;s20;s21s22;s10;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9205.inp" -scrdir="/scratch/" chk=000135688-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 000135688 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 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 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| 0.000688 0.000109 0.001166 0.000296 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -8.298915e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1672.4552594911 252 596 252 77 77 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 34 34 34 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 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:23,22,19,21,16,20,17,18,14,10,12,15,8,11,6,9,7,5,13,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s5;s6;s4;s4;s7s8;s7;s5;s3s9s12;s6;s11;s8;s9;s14s15;s16s17;s11;s15;s20;s21s22;s10;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291432 0.000000 1.301567 1.297507 0.000000 4.262288 4.626922 3.695151 0.000000 4.637937 4.269943 3.704163 1.422575 0.000000 6.057133 5.501353 5.078710 2.454531 1.423632 0.000000 6.947245 6.746685 6.140316 2.807407 2.479043 1.467884 0.000000 5.414928 6.020666 5.022813 1.413888 2.508207 2.914711 2.490578 0.000000 2.903086 3.741410 2.592727 1.430722 2.353571 3.684301 4.231199 2.517777 0.000000 6.659142 6.935657 6.093664 2.414154 2.851716 2.504628 1.421447 1.427186 3.769708 0.000000 8.386696 8.023484 7.521587 4.282211 3.818915 2.528621 1.474868 3.843067 5.704573 2.525290 0.000000 3.655458 2.851445 2.511418 2.312007 1.460353 2.656720 3.910857 3.680615 2.357563 4.276310 5.172992 0.000000 2.347096 2.357355 1.441079 2.293740 2.310822 3.719611 4.709850 3.669282 1.473370 4.667641 6.110003 1.400977 0.000000 6.857151 5.831175 5.719989 3.792368 2.507792 1.441278 2.516851 4.355651 4.859895 3.814489 2.887494 3.213805 4.533785 0.000000 8.935462 8.202028 7.920904 5.136430 4.304238 2.880778 2.517508 5.008053 6.489618 3.825871 1.442257 5.434814 6.593109 2.467573 0.000000 5.491870 6.604593 5.440568 2.424425 3.772167 4.349396 3.854302 1.441073 2.864364 2.571249 5.095970 4.702221 4.290269 5.790601 6.356220 0.000000 3.082540 4.629390 3.348180 2.431961 3.654812 4.874546 5.130336 2.899533 1.399953 4.319876 6.586965 3.747003 2.675658 6.150597 7.547951 2.497636 0.000000 8.227478 7.192350 7.100337 4.911503 3.765847 2.457315 2.884618 5.186727 6.105938 4.305774 2.500133 4.592259 5.894457 1.381049 1.446735 6.618822 7.330132 0.000000 4.514922 6.015465 4.754010 2.763641 4.179101 5.110388 4.944602 2.460918 2.438738 3.816089 6.298584 4.704165 3.893946 6.513049 7.459127 1.403900 1.441196 7.520058 0.000000 9.441930 9.290555 8.684210 5.207572 5.028332 3.860444 2.551151 4.420220 6.632033 2.993042 1.427035 6.445395 7.248648 4.312550 2.454625 5.415097 7.307792 3.784402 6.753400 0.000000 10.361034 9.570308 9.333901 6.535439 5.731776 4.308204 3.827927 6.295291 7.904802 5.011201 2.486817 6.837562 8.017211 3.759982 1.427731 7.580429 8.929620 2.489851 8.756208 2.820244 0.000000 10.777498 10.493312 9.965952 6.572356 6.272809 4.997174 3.835493 5.823482 8.001626 4.396300 2.469961 7.642500 8.541674 5.142690 2.830842 6.797629 8.708707 4.277529 8.147965 1.403465 2.436196 0.000000 11.201575 10.626028 10.264440 7.152172 6.577171 5.186141 4.345603 6.642776 8.571222 5.247918 2.871178 7.819494 8.887959 4.927123 2.460492 7.777016 9.446341 3.777045 9.063802 2.453131 1.400254 1.422313 0.000000 7.575940 7.992006 7.100474 3.405540 3.946343 3.497696 2.183504 2.170869 4.673156 1.094634 2.751135 5.366929 5.692459 4.697143 4.182953 2.825681 4.998520 4.956287 4.211391 2.652254 5.148242 3.999531 5.086389 0.000000 4.119428 2.660238 2.838942 3.373622 2.298157 3.128496 4.540828 4.704210 3.402986 5.142113 5.627946 1.089873 2.206767 3.193252 5.615672 5.781699 4.768558 4.539620 5.784583 6.987550 6.950586 8.075808 8.066781 6.235823 0.000000 6.517081 5.176851 5.289554 4.147494 2.734311 2.187759 3.500924 4.988312 4.954040 4.688346 3.982125 2.903010 4.302101 1.094640 3.461333 6.379818 6.325810 2.152338 6.910395 5.407073 4.640918 6.207556 5.894129 5.647088 2.527851 0.000000 6.535054 7.700591 6.531794 3.429008 4.694613 5.052568 4.273601 2.205643 3.960062 2.864371 5.302086 5.735614 5.383679 6.478038 6.669060 1.096021 3.483916 7.143218 2.171344 5.327872 7.768755 6.644065 7.767784 2.681500 6.802629 7.177705 0.000000 2.552529 4.520766 3.233007 3.437170 4.528968 5.832154 6.192015 3.992546 2.175929 5.412985 7.656466 4.331590 3.046438 7.035803 8.573524 3.479691 1.093225 8.271317 2.208983 8.399944 9.968842 9.800293 10.521492 6.078990 5.249830 7.094295 4.374041 0.000000 8.927434 7.662782 7.736124 5.895292 4.657928 3.453569 3.980832 6.259504 7.011303 5.402074 3.480415 5.273207 6.638094 2.153154 2.189650 7.696191 8.286397 1.096341 8.556933 4.642733 2.693225 4.886446 4.090162 6.034608 5.013630 2.486674 8.237792 9.186895 0.000000 5.042860 6.797462 5.506374 3.858988 5.273448 6.190321 5.939324 3.450968 3.420834 4.720806 7.239156 5.743247 4.825098 7.600778 8.456286 2.160370 2.182842 8.582528 1.095364 7.565260 9.717106 8.938374 9.937247 4.944143 6.812396 8.005475 2.486248 2.515211 9.629199 0.000000 9.333376 9.449182 8.708993 5.074877 5.199025 4.250412 2.798919 4.041916 6.449659 2.680413 2.192784 6.656947 7.269731 4.990165 3.456725 4.797804 6.927940 4.684836 6.186666 1.093887 3.913609 2.148444 3.431197 1.975329 7.338128 6.072004 4.530974 8.016745 5.618957 6.894657 0.000000 10.882947 9.882051 9.782809 7.274165 6.319520 4.915378 4.694072 7.184420 8.589398 5.966921 3.471477 7.271592 8.538794 4.072469 2.178149 8.518774 9.698893 2.694531 9.637145 3.916331 1.096161 3.435890 2.171018 6.189746 7.224803 4.764380 8.773462 10.707179 2.431958 10.630246 5.009765 0.000000 11.595386 11.443170 10.850401 7.346248 7.188823 5.975450 4.715241 6.449489 8.761409 5.041451 3.456566 8.593646 9.414540 6.214205 3.926125 7.260209 9.348388 5.372815 8.648567 2.166201 3.428033 1.095287 2.184510 4.437263 9.084506 7.286962 6.947671 10.440812 5.963868 9.347773 2.462509 4.341951 0.000000 12.283340 11.655027 11.329372 8.246942 7.652652 6.251632 5.440457 7.722724 9.665423 6.318995 3.965999 8.868308 9.963024 5.894693 3.454867 8.828329 10.537668 4.659879 10.131743 3.442928 2.171764 2.187635 1.094854 6.095083 9.067585 6.808357 8.769466 11.614255 4.785404 10.986553 4.327514 2.510118 2.516843 0.000000 C20H11NO2 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 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:23,22,19,21,16,20,17,18,14,10,12,15,8,11,6,9,7,5,13,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s5;s6;s4;s4;s7s8;s7;s5;s3s9s12;s6;s11;s8;s9;s14s15;s16s17;s11;s15;s20;s21s22;s10;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6169675 0.1503124 0.1208658 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= 12880 NPrTT= 67677 LenC2= 11019 LenP2D= 36036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.04D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -972.229730330862 -972.361239502637 -0.131509171775 -972.550057836774 -0.188818334137 -972.531073855619 0.018983981155 -972.506704741361 0.024369114259 -972.602101302492 -0.095396561132 -972.609390845215 -0.007289542723 -972.610271521037 -0.000880675822 -972.610425335467 -0.000153814430 -972.610443427852 -0.000018092385 -972.610601221989 -0.000157794137 -972.610597103146 0.000004118843 -972.610602116227 -0.000005013081 -972.610601871030 0.000000245197 -972.610602114168 -0.000000243138 -972.610602169528 -0.000000055360 -972.610602170154 -0.000000000625 -972.610602170281 -0.000000000127 -972.610602170311 -0.000000000030 -972.610602170312 -0.000000000001 -972.610602170 20 9.679181999266e+02 -5.608177925351e+03 1.995193863763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226688. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 2.95D+03 3.98D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 7.33D+02 7.72D+00. 102 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 3.99D+00 1.56D-01. 102 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.75D-03 5.81D-03. 94 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 8.48D-07 6.64D-05. 24 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.06D-10 1.58D-06. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.69D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 528 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 498.579 14.262 276.458 -0.014 0.010 83.119 1209.004 56.356 741.285 -0.040 0.029 128.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3389.300S Sun Jul 9 20:31:47 2017 -18.78083 -18.78012 -14.19510 -9.96620 -9.95171 -9.94949 -9.94349 -9.94171 -9.94050 -9.93905 -9.93868 -9.93551 -9.93515 -9.93513 -9.93473 -9.93390 -9.93042 -9.92945 -9.92843 -9.92757 -9.92716 -9.92668 -9.91834 -1.08783 -0.93132 -0.84665 -0.81874 -0.78563 -0.77844 -0.74975 -0.72761 -0.71118 -0.69853 -0.68043 -0.67204 -0.63825 -0.61118 -0.59076 -0.57209 -0.56739 -0.54066 -0.52819 -0.50694 -0.48988 -0.47793 -0.46853 -0.45318 -0.45271 -0.44860 -0.43828 -0.42625 -0.42275 -0.41130 -0.40526 -0.39798 -0.39322 -0.39316 -0.38510 -0.37280 -0.36822 -0.36650 -0.35258 -0.33031 -0.32953 -0.32676 -0.31907 -0.31361 -0.30744 -0.29529 -0.26797 -0.25486 -0.24950 -0.23934 -0.22554 -0.22186 -0.22082 -0.21150 -0.14521 -0.10631 -0.08793 -0.06462 -0.04898 -0.01620 -0.00601 0.01218 0.06394 0.06812 0.07909 0.08362 0.09122 0.09873 0.10360 0.10379 0.11117 0.11596 0.12202 0.12867 0.13507 0.14283 0.14319 0.15397 0.17033 0.17861 0.18382 0.19094 0.19585 0.20204 0.20724 0.21013 0.21443 0.22453 0.23473 0.24011 0.24547 0.25388 0.25446 0.25939 0.26407 0.26579 0.27831 0.27885 0.28386 0.29080 0.29641 0.30460 0.31437 0.31494 0.32096 0.32181 0.32410 0.32725 0.32914 0.34340 0.34449 0.34479 0.35086 0.35539 0.35962 0.36585 0.36663 0.36752 0.37718 0.38154 0.38647 0.39000 0.39416 0.40258 0.40408 0.40822 0.41329 0.42126 0.43500 0.43982 0.45017 0.46572 0.47277 0.47500 0.48167 0.49126 0.50427 0.51359 0.52355 0.53857 0.53887 0.54984 0.55592 0.56104 0.57976 0.58301 0.58751 0.59122 0.59765 0.60341 0.61215 0.61391 0.62216 0.64133 0.66072 0.66331 0.67500 0.68400 0.70002 0.71511 0.72163 0.73104 0.75062 0.77111 0.77999 0.82101 0.84304 0.84466 0.87088 0.87669 0.90501 0.92381 0.92930 0.94995 0.95278 0.95799 0.96421 0.97757 0.98980 1.00059 1.00692 1.01433 1.04220 1.07417 1.08005 1.11385 1.13097 1.14341 1.14743 1.16096 1.18353 1.21272 1.22508 1.23613 1.24667 1.27067 1.28793 1.29504 1.34644 1.39394 1.41101 1.43622 1.44882 1.49041 1.57124 1.77392 22.21187 22.41486 22.46506 22.50119 22.52528 22.55680 22.58422 22.58864 22.60378 22.63413 22.66084 22.67462 22.69926 22.70416 22.73965 22.74376 22.75258 22.77647 22.78838 22.83468 31.37182 41.47036 41.57961 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 31 32 33 34 O O N C C C C 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 H -0.231400 -0.222356 0.013015 -0.408201 0.144682 0.410891 0.313814 0.681269 0.310822 -0.713201 0.131098 -0.593735 0.275045 -0.464505 0.424749 -0.468971 -0.383281 -0.477099 -0.209592 -0.330291 -0.433935 -0.256673 -0.247969 0.238341 0.288920 0.250102 0.249913 0.295875 0.242039 0.231322 0.221715 0.247976 0.233367 0.236255 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 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.231400 -0.222356 0.013015 -0.408201 0.144682 0.410891 0.313814 0.681269 0.310822 -0.474860 0.131098 -0.304815 0.275045 -0.214403 0.424749 -0.219058 -0.087406 -0.235059 0.021729 -0.108576 -0.185959 -0.023306 -0.011714 0.00000 -3.16310665e+00 1.24728887e+00 5.16908084e-04 4.98578634e+02 1.42622134e+01 2.76458372e+02 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