Gaussian 09 GINC-KIMIK2030 CBGUSER 000180521 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.20149999999984 0 1 AuxInfo=1/0/N:22,18,16,20,14,13,12,5,8,17,21,15,19,6,4,9,7,11,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:36O1OO1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s7s8;s9;s7;s9s12;s6;s11;s14s15;s11;s15;s2s17;s18s19;s2s3;s21;s5;s5;s8;s8;s12;s13;s14;s16;s17;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14976.inp" -scrdir="/scratch/" chk=000180521.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180521 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 16 16 16 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 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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 R39 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 21 22 22 22 10 19 21 21 5 6 7 8 23 24 9 14 10 12 10 25 26 11 13 15 17 13 27 28 16 29 16 18 30 19 31 20 32 20 33 22 34 35 36 1.2047 1.3983 1.395 1.2012 1.5075 1.4122 1.3981 1.5432 1.1061 1.1061 1.4214 1.4466 1.4889 1.4021 1.5301 1.1045 1.1045 1.4624 1.4197 1.4172 1.4148 1.3857 1.091 1.0916 1.3558 1.0892 1.4472 1.4202 1.09 1.3884 1.0906 1.3811 1.0913 1.411 1.094 1.4874 1.1033 1.1026 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 19 5 5 6 4 4 4 8 8 23 4 4 9 4 4 10 5 5 5 10 10 25 6 6 11 1 1 7 9 9 15 7 7 13 9 9 12 6 6 16 11 11 16 14 14 15 11 11 19 15 15 20 2 2 17 18 18 19 2 2 3 21 21 21 34 34 35 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 22 22 22 21 6 7 7 8 23 24 23 24 24 9 14 14 10 12 12 10 25 26 25 26 26 11 13 13 7 8 8 15 17 17 13 27 27 12 28 28 16 29 29 16 18 18 15 30 30 19 31 31 20 32 32 17 20 20 19 33 33 3 22 22 34 35 36 35 36 36 124.6902 127.9283 111.3595 120.7122 105.0953 111.2474 111.2459 111.4141 111.4135 106.5232 118.0015 121.9718 120.0267 110.1951 121.4629 128.342 106.4185 112.197 112.1958 110.1818 110.1802 105.7196 118.7869 119.9375 121.2756 127.7426 125.3257 106.9316 119.4874 121.5316 118.981 118.4942 119.8047 121.7011 121.3917 118.9866 119.6216 120.9433 117.8981 121.1586 119.776 119.8588 120.3652 120.9797 121.2548 117.7655 119.2524 120.8217 119.9259 121.2174 119.0449 119.7377 112.3951 124.9262 122.6787 118.0117 121.2666 120.7217 123.4329 106.6123 129.9547 112.7468 110.701 110.701 107.6272 107.627 107.2088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 23 23 23 24 24 24 4 4 14 14 4 4 9 9 4 4 12 12 4 4 10 10 5 5 25 25 26 26 6 6 13 13 6 6 11 11 9 9 17 17 9 9 15 15 7 7 27 27 6 6 29 29 11 11 18 18 11 11 16 16 11 11 31 31 15 15 32 32 2 2 17 17 2 2 2 3 3 3 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 19 19 21 21 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 12 12 12 12 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 17 20 3 22 8 23 24 8 23 24 9 14 9 14 10 12 10 12 10 25 26 10 25 26 10 25 26 11 13 11 13 16 29 16 29 1 8 1 8 13 27 13 27 1 7 1 7 1 7 15 17 15 17 12 28 12 28 16 18 16 18 19 31 19 31 9 28 9 28 15 30 15 30 14 30 14 30 20 32 20 32 2 20 2 20 19 33 19 33 18 33 18 33 34 35 36 34 35 36 -179.9725 0.0312 -0.0015 179.9984 -179.9958 -59.2911 59.301 0.0043 120.709 -120.6988 -179.9997 0.0001 0.0001 180.0 -0.0004 179.9998 179.9997 -0.0001 -0.0063 -120.5828 120.5675 -120.6012 118.8224 -0.0273 120.5864 0.0099 -118.8398 179.9996 -0.0002 -0.0002 180.0 -179.9991 0.001 0.0007 -179.9991 179.9959 -0.0037 -0.0043 179.9961 0.0001 -179.9999 -179.9996 0.0004 -179.9935 0.0062 -58.1281 121.8716 58.1434 -121.8569 -0.0007 179.9994 179.9991 -0.0008 0.0002 -179.9999 -179.9996 0.0003 0.0012 -179.999 -179.9989 0.0008 179.999 -0.0006 -0.0009 179.9995 -0.0001 180.0 179.9998 -0.0001 -0.0002 -179.9999 179.9996 -0.0001 -0.0007 179.999 179.9995 -0.0008 -0.0002 179.9996 179.9996 -0.0006 -179.9961 0.0003 0.0035 179.9999 -0.0004 -179.9993 179.9998 0.0009 179.9963 -0.0048 0.0004 179.9993 0.0055 -120.6224 120.6333 -179.9946 59.3775 -59.3668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 216 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 36 36 36 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= 66934 LenC2= 10765 LenP2D= 34779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.63D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.00592 0.00933 0.01147 0.01282 0.01363 0.01535 0.01588 0.01669 0.01701 0.01712 0.01747 0.01757 0.01758 0.01778 0.01971 0.01989 0.02007 0.02016 0.02042 0.02063 0.02076 0.02083 0.02131 0.02178 0.02193 0.02256 0.03784 0.03963 0.05104 0.05703 0.07320 0.07557 0.08330 0.08345 0.08583 0.10807 0.14689 0.15395 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16023 0.16187 0.19772 0.22376 0.22669 0.22742 0.23029 0.23768 0.24489 0.24575 0.24783 0.24815 0.24921 0.25000 0.25000 0.25424 0.26274 0.27700 0.28364 0.30724 0.31596 0.33013 0.33016 0.33194 0.33202 0.33365 0.33401 0.33403 0.33899 0.34249 0.34639 0.34670 0.34691 0.34748 0.34814 0.34905 0.35717 0.36798 0.37660 0.38562 0.39131 0.39464 0.40170 0.40815 0.42158 0.42826 0.43437 0.43946 0.45009 0.45833 0.46552 0.47470 0.49600 0.52634 0.66528 0.87444 1.04106 RFO step: Lambda=-4.37877198D-06. 1 2 3 0.00176684 0.00000496 0.00000000 0.00000306 0.00000111 0.00000111 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 R39 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 A64 A65 A66 A67 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 2.38207 2.70115 2.67685 2.35737 2.88303 2.69879 2.65404 2.94033 2.09084 2.09084 2.73353 2.73154 2.80758 2.68778 2.92034 2.08784 2.08784 2.76993 2.71353 2.73021 2.69154 2.64047 2.06856 2.06656 2.61095 2.06943 2.72825 2.69695 2.07136 2.64747 2.06437 2.64362 2.07115 2.69510 2.05912 2.85865 2.07561 2.08628 2.08625 2.18843 2.23276 1.94571 2.10471 1.82624 1.94021 1.93960 1.95021 1.95020 1.85937 2.06777 2.11889 2.09652 1.92642 2.12087 2.23589 1.85405 1.96932 1.96880 1.90421 1.90443 1.86213 2.07187 2.07864 2.13268 2.21550 2.19533 1.87235 2.08240 2.14199 2.05879 2.07011 2.08796 2.12511 2.12426 2.08800 2.07092 2.11117 2.07210 2.09991 2.09327 2.08364 2.10628 2.11114 2.10558 2.06647 2.11258 2.12273 2.04788 2.13324 2.07095 2.07899 1.97156 2.18908 2.12255 2.05558 2.12162 2.10599 2.17634 1.90903 2.19782 1.94711 1.90502 1.90522 1.91718 1.91714 1.87049 3.13762 -0.00490 -0.00077 3.13935 3.14143 -1.03391 1.03392 0.00042 2.10827 -2.10709 -3.14104 0.00038 -0.00008 3.14135 -0.00066 3.14129 3.14147 0.00023 -0.00003 -2.08568 2.08557 -2.10123 2.09631 -0.01563 2.10043 0.01479 -2.09715 3.14133 -0.00021 -0.00010 3.14155 3.14135 -0.00048 -0.00041 3.14094 3.14128 0.00061 -0.00069 -3.14136 -0.00007 3.14108 -3.14124 -0.00009 -3.14101 -0.00033 -1.01334 2.12734 1.01501 -2.12750 0.00063 -3.14097 -3.14102 0.00057 0.00038 -3.14090 -3.14116 0.00075 -0.00067 3.14128 3.14093 -0.00031 -3.14139 0.00026 0.00020 -3.14134 -0.00024 3.14104 -3.14138 -0.00010 0.00038 3.14148 -3.14097 0.00013 0.00017 -3.14094 3.14140 0.00029 0.00014 3.14148 -3.14109 0.00024 3.14079 0.00008 -0.00085 -3.14156 0.00014 -3.14134 -3.14120 0.00051 -3.14085 0.00063 -0.00025 3.14123 0.00070 -2.12122 2.12270 3.14080 1.01888 -1.02038 -0.00025 0.00033 -0.00125 0.00005 -0.00004 -0.00003 0.00012 0.00011 0.00002 0.00002 0.00000 0.00009 -0.00006 0.00014 -0.00016 0.00002 0.00003 -0.00019 -0.00006 0.00002 0.00001 -0.00005 0.00001 0.00008 -0.00001 0.00001 0.00009 0.00001 0.00002 -0.00002 0.00004 0.00006 0.00001 -0.00009 0.00003 -0.00004 0.00010 -0.00001 0.00000 -0.00029 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00005 0.00009 -0.00005 -0.00001 -0.00006 0.00006 0.00002 -0.00002 -0.00003 0.00002 0.00004 -0.00003 0.00006 0.00011 -0.00017 0.00002 -0.00006 0.00004 0.00004 -0.00007 0.00004 0.00002 -0.00003 0.00001 -0.00004 -0.00006 0.00010 -0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00004 0.00000 -0.00003 0.00003 -0.00011 0.00000 0.00011 -0.00001 -0.00003 0.00004 -0.00001 -0.00013 0.00015 -0.00006 0.00006 0.00000 -0.00002 0.00018 -0.00016 0.00009 0.00005 0.00008 -0.00010 -0.00011 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00000 -0.00005 0.00003 0.00006 0.00000 -0.00025 0.00021 -0.00108 -0.00026 -0.00021 -0.00016 0.00001 -0.00007 -0.00003 -0.00003 -0.00020 -0.00025 -0.00034 -0.00026 -0.00035 -0.00011 -0.00012 0.00038 0.00006 -0.00014 0.00020 -0.00025 -0.00008 -0.00017 -0.00021 -0.00010 -0.00013 -0.00007 -0.00012 -0.00015 -0.00027 -0.00024 -0.00007 -0.00036 -0.00001 0.00011 -0.00012 -0.00001 -0.00001 -0.00035 -0.00007 -0.00011 0.00018 -0.00001 0.00008 0.00005 0.00005 0.00002 -0.00017 0.00003 0.00005 -0.00008 0.00009 -0.00019 0.00010 0.00004 -0.00027 -0.00026 0.00061 0.00060 -0.00064 0.00004 -0.00029 0.00025 0.00023 -0.00023 0.00000 -0.00006 0.00042 -0.00036 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0.00001 0.00029 -0.00045 -0.00052 0.00021 -0.00166 -0.00151 -0.00311 0.00327 0.00093 0.00078 0.00063 0.00093 0.00078 0.00063 -0.00038 -0.00038 -0.00037 -0.00037 0.00071 0.00045 0.00071 0.00045 -0.00210 -0.00230 -0.00139 -0.00188 -0.00207 -0.00116 -0.00179 -0.00198 -0.00107 -0.00014 0.00012 -0.00014 0.00012 0.00006 -0.00016 0.00006 -0.00016 0.00416 -0.00207 0.00445 -0.00179 -0.00025 -0.00001 -0.00056 -0.00032 -0.00358 0.00256 -0.00367 0.00247 -0.00375 0.00240 0.00004 0.00042 -0.00023 0.00016 0.00007 -0.00026 0.00033 0.00001 0.00014 0.00027 -0.00023 -0.00009 -0.00025 -0.00003 0.00013 0.00035 0.00000 0.00031 -0.00025 0.00006 0.00011 -0.00020 0.00034 0.00003 -0.00021 0.00009 -0.00035 -0.00005 -0.00004 0.00000 0.00010 0.00014 0.00010 -0.00004 -0.00010 -0.00025 0.00012 0.00006 0.00009 0.00002 -0.00025 -0.00019 -0.00008 -0.00002 -0.00322 -0.00295 -0.00337 0.00327 0.00353 0.00312 -0.00022 0.00143 -0.00418 0.00008 -0.00023 -0.00021 0.00036 0.00039 0.00002 0.00004 -0.00015 -0.00004 -0.00076 0.00021 -0.00108 -0.00004 -0.00001 -0.00059 -0.00014 0.00002 0.00010 -0.00040 -0.00005 0.00015 -0.00012 -0.00006 0.00006 -0.00008 -0.00005 -0.00025 -0.00004 -0.00004 -0.00003 -0.00042 -0.00004 -0.00012 0.00026 -0.00005 -0.00003 -0.00083 -0.00007 -0.00019 0.00026 -0.00021 -0.00002 0.00031 0.00007 0.00025 -0.00038 -0.00026 0.00056 -0.00029 0.00004 -0.00035 0.00031 0.00010 -0.00048 -0.00046 0.00084 0.00124 -0.00111 0.00032 0.00026 -0.00057 0.00026 -0.00053 0.00026 0.00011 -0.00004 -0.00007 0.00012 -0.00039 0.00027 -0.00002 -0.00062 0.00064 0.00004 0.00027 -0.00031 -0.00032 0.00007 0.00026 0.00015 -0.00046 0.00031 -0.00041 -0.00016 0.00057 0.00015 -0.00038 0.00023 -0.00071 -0.00006 0.00077 -0.00050 0.00052 -0.00001 0.00006 0.00119 -0.00126 0.00060 0.00060 0.00089 -0.00106 -0.00113 0.00011 -0.00162 -0.00159 -0.00262 0.00336 0.00099 0.00093 0.00064 0.00076 0.00071 0.00042 -0.00050 -0.00038 -0.00026 -0.00014 0.00082 0.00054 0.00061 0.00033 -0.00195 -0.00277 -0.00063 -0.00183 -0.00266 -0.00051 -0.00157 -0.00239 -0.00025 0.00000 0.00010 -0.00012 -0.00002 -0.00010 -0.00020 0.00003 -0.00007 0.00384 -0.00208 0.00415 -0.00177 -0.00023 0.00003 -0.00056 -0.00030 -0.00336 0.00247 -0.00341 0.00242 -0.00357 0.00226 0.00008 0.00030 -0.00002 0.00020 0.00000 -0.00023 0.00010 -0.00012 0.00005 0.00013 -0.00016 -0.00009 -0.00008 0.00001 0.00014 0.00023 0.00006 0.00028 -0.00020 0.00002 0.00011 -0.00010 0.00021 0.00001 -0.00015 0.00005 -0.00022 -0.00002 -0.00005 -0.00002 0.00003 0.00006 -0.00003 -0.00006 -0.00012 -0.00015 0.00013 -0.00003 0.00009 -0.00006 -0.00010 0.00005 -0.00007 0.00008 -0.00302 -0.00248 -0.00345 0.00305 0.00359 0.00262 2.38185 2.70258 2.67267 2.35746 2.88280 2.69858 2.65440 2.94072 2.09086 2.09088 2.73337 2.73150 2.80682 2.68800 2.91926 2.08780 2.08784 2.76934 2.71339 2.73023 2.69164 2.64007 2.06851 2.06671 2.61082 2.06937 2.72832 2.69686 2.07132 2.64722 2.06434 2.64358 2.07113 2.69467 2.05908 2.85853 2.07587 2.08623 2.08623 2.18760 2.23268 1.94553 2.10497 1.82603 1.94019 1.93991 1.95028 1.95046 1.85899 2.06751 2.11945 2.09623 1.92646 2.12052 2.23620 1.85415 1.96884 1.96834 1.90506 1.90567 1.86103 2.07218 2.07890 2.13211 2.21576 2.19481 1.87261 2.08251 2.14196 2.05872 2.07023 2.08757 2.12539 2.12425 2.08738 2.07156 2.11121 2.07236 2.09961 2.09294 2.08370 2.10654 2.11129 2.10512 2.06678 2.11216 2.12257 2.04845 2.13339 2.07058 2.07922 1.97084 2.18902 2.12332 2.05507 2.12214 2.10598 2.17640 1.91022 2.19656 1.94772 1.90562 1.90611 1.91612 1.91601 1.87060 3.13600 -0.00649 -0.00339 -3.14047 -3.14077 -1.03298 1.03456 0.00118 2.10898 -2.10667 -3.14155 0.00000 -0.00034 3.14121 0.00016 -3.14136 -3.14110 0.00056 -0.00198 -2.08845 2.08495 -2.10306 2.09365 -0.01613 2.09886 0.01239 -2.09740 3.14133 -0.00011 -0.00022 3.14152 3.14125 -0.00068 -0.00038 3.14087 -3.13806 -0.00146 0.00345 3.14006 -0.00029 3.14112 3.14138 -0.00040 3.13881 0.00213 -1.01675 2.12976 1.01144 -2.12524 0.00071 -3.14066 -3.14104 0.00077 0.00037 -3.14112 -3.14106 0.00062 -0.00061 3.14141 3.14076 -0.00040 -3.14147 0.00026 0.00034 -3.14111 -0.00018 3.14132 -3.14158 -0.00008 0.00049 3.14138 -3.14076 0.00014 0.00002 -3.14089 3.14117 0.00027 0.00010 3.14146 -3.14106 0.00030 3.14076 0.00002 -0.00097 3.14148 0.00026 -3.14137 -3.14110 0.00045 -3.14095 0.00068 -0.00032 3.14131 -0.00232 -2.12370 2.11925 -3.13933 1.02247 -1.01776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001251 0.000106 0.008161 0.001768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.027191e-06 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 R39 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 21 22 22 22 10 19 21 21 5 6 7 8 23 24 9 14 10 12 10 25 26 11 13 15 17 13 27 28 16 29 16 18 30 19 31 20 32 20 33 22 34 35 36 1.2605 1.4294 1.4165 1.2475 1.5256 1.4281 1.4045 1.556 1.1064 1.1064 1.4465 1.4455 1.4857 1.4223 1.5454 1.1048 1.1048 1.4658 1.4359 1.4448 1.4243 1.3973 1.0946 1.0936 1.3817 1.0951 1.4437 1.4272 1.0961 1.401 1.0924 1.3989 1.096 1.4262 1.0896 1.5127 1.0984 1.104 1.104 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0013|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 A64 A65 A66 A67 19 5 5 6 4 4 4 8 8 23 4 4 9 4 4 10 5 5 5 10 10 25 6 6 11 1 1 7 9 9 15 7 7 13 9 9 12 6 6 16 11 11 16 14 14 15 11 11 19 15 15 20 2 2 17 18 18 19 2 2 3 21 21 21 34 34 35 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 22 22 22 21 6 7 7 8 23 24 23 24 24 9 14 14 10 12 12 10 25 26 25 26 26 11 13 13 7 8 8 15 17 17 13 27 27 12 28 28 16 29 29 16 18 18 15 30 30 19 31 31 20 32 32 17 20 20 19 33 33 3 22 22 34 35 36 35 36 36 125.3878 127.9276 111.4811 120.5913 104.6358 111.1659 111.1311 111.739 111.7384 106.5338 118.4745 121.4035 120.122 110.3758 121.5171 128.1071 106.2293 112.8339 112.8039 109.1034 109.1156 106.6924 118.7092 119.0973 122.1935 126.9386 125.7834 107.278 119.313 122.7271 117.96 118.6085 119.6315 121.76 121.7114 119.6336 118.655 120.9613 118.7225 120.3162 119.9353 119.3835 120.6812 120.9593 120.6408 118.3999 121.0417 121.6235 117.3348 122.2258 118.6569 119.1173 112.9619 125.4249 121.6132 117.7759 121.5598 120.6643 124.695 109.3791 125.9258 111.5613 109.1498 109.1613 109.8466 109.8441 107.1713 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 21 21 19 19 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 23 23 23 24 24 24 4 4 14 14 4 4 9 9 4 4 12 12 4 4 10 10 5 5 25 25 26 26 6 6 13 13 6 6 11 11 9 9 17 17 9 9 15 15 7 7 27 27 6 6 29 29 11 11 18 18 11 11 16 16 11 11 31 31 15 15 32 32 2 2 17 17 2 2 2 3 3 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 19 19 21 21 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 12 12 12 12 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 17 20 3 22 8 23 24 8 23 24 9 14 9 14 10 12 10 12 10 25 26 10 25 26 10 25 26 11 13 11 13 16 29 16 29 1 8 1 8 13 27 13 27 1 7 1 7 1 7 15 17 15 17 12 28 12 28 16 18 16 18 19 31 19 31 9 28 9 28 15 30 15 30 14 30 14 30 20 32 20 32 2 20 2 20 19 33 19 33 18 33 18 33 34 35 36 34 35 179.7723 -0.2806 -0.0441 -180.1283 -180.0093 -59.2384 59.2391 0.024 120.7949 -120.7276 -179.9686 0.0218 -0.0046 179.9859 -0.0376 -180.0176 -180.0071 0.0129 -0.0018 -119.5005 119.4946 -120.3917 120.1097 -0.8953 120.3458 0.8471 -120.1578 179.9849 -0.0121 -0.0057 179.9973 179.9863 -0.0276 -0.0235 179.9626 -180.018 0.0351 -0.0397 180.0134 -0.0039 179.9708 180.02 -0.0053 180.0332 -0.0191 -58.0601 121.8876 58.1556 -121.8967 0.0358 -179.9641 -179.9673 0.0327 0.0215 -179.9602 -179.9753 0.0429 -0.0382 179.9823 179.9618 -0.0178 -179.9884 0.0147 0.0116 -179.9853 -0.0135 179.9684 -179.9876 -0.0057 0.0217 179.9933 -179.9642 0.0074 0.0095 -179.9628 179.9888 0.0165 0.0082 179.9934 -179.9712 0.014 179.954 0.0046 -0.049 180.0017 0.0078 -179.9855 -179.9773 0.0294 -179.9572 0.0362 -0.0144 179.979 0.0402 -121.537 121.622 -180.0454 58.3775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 0 276.20149999999984 AuxInfo=1/0/N:22,18,16,20,14,13,12,5,8,17,21,15,19,6,4,9,7,11,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:36O1OO1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s7s8;s9;s7;s9s12;s6;s11;s14s15;s11;s15;s2s17;s18s19;s2s3;s21;s5;s5;s8;s8;s12;s13;s14;s16;s17;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.509125 0.000000 11.589495 2.288052 0.000000 3.530976 7.253799 8.991438 0.000000 3.627376 8.677276 10.304896 1.507537 0.000000 4.811726 6.086514 7.683555 1.412236 2.623806 0.000000 2.421576 7.381005 9.343533 1.398109 2.400563 2.442527 0.000000 2.433951 9.597302 11.401882 2.421947 1.543193 3.807187 2.425925 0.000000 5.178479 4.824877 6.620237 2.428932 3.874423 1.421410 2.794133 4.797569 0.000000 1.204674 8.852787 10.832072 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5.764763 9.834856 8.708559 4.066543 7.035203 4.890607 0.000000 12.343200 3.135258 2.792653 10.360168 11.816074 9.217237 10.369867 12.670939 7.906642 11.800001 6.764597 9.258674 7.970906 9.518372 7.218428 8.646724 5.418525 6.477586 4.449222 5.104980 2.145438 1.104011 12.040676 12.169567 13.415459 13.297917 9.533904 7.139368 10.586643 9.137033 5.297091 7.158189 4.774691 1.802390 0.000000 12.340038 3.135926 2.793313 10.359479 11.815630 9.217387 10.367913 12.669515 7.906182 11.797734 6.765257 9.255972 7.968839 9.519883 7.221002 8.649391 5.418343 6.481778 4.450912 5.109306 2.145577 1.103998 12.170791 12.039364 13.296067 13.414368 9.530290 7.136681 10.588235 9.140612 5.294826 7.163447 4.780795 1.802352 1.776884 0.000000 0.7573765 0.1230774 0.1060842 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 66934 LenC2= 10699 LenP2D= 34475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.74D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 238 238 238 238 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -956.518549348010 -956.504968492749 0.013580855261 -956.751167593820 -0.246199101071 -956.756135370342 -0.004967776522 -956.866201932235 -0.110066561893 -956.887459414177 -0.021257481942 -956.888901256241 -0.001441842065 -956.889169833034 -0.000268576793 -956.889195723020 -0.000025889986 -956.889198120467 -0.000002397447 -956.889174220354 0.000023900114 -956.889174343896 -0.000000123542 -956.889174437297 -0.000000093401 -956.889174530119 -0.000000092822 -956.889174546202 -0.000000016083 -956.889174546575 -0.000000000374 -956.889174546609 -0.000000000034 -956.889174546635 -0.000000000025 -956.889174547 18 9.533625498698e+02 -5.435399277167e+03 1.922520417635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.57112636e-01 7.33009195e-01 -9.83630112e-02 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 8 8 8 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 1 1 1 -0.038686574 -0.074107278 0.009462590 -0.006064037 -0.012244299 0.001554135 0.041080222 0.059135529 -0.007650505 -0.004204910 -0.001168719 0.000240738 -0.003800145 0.009707169 -0.001119878 -0.001768275 0.010040330 -0.001193149 -0.008774150 0.005513414 -0.000591465 -0.006804346 0.009001514 -0.001021808 0.012858027 -0.000774001 -0.000058663 0.035937699 0.061982417 -0.007986001 -0.007813949 -0.013651495 0.001744749 0.000723178 -0.013188604 0.001558258 0.006711727 -0.005613046 0.000585067 -0.020998222 -0.007677385 0.001200367 -0.002569177 0.017355694 -0.002048924 0.021143157 0.004357690 -0.000757347 -0.007439261 0.002772098 -0.000251001 -0.008245806 0.006903520 -0.000723753 -0.001915403 -0.004487418 0.000554866 0.015569639 0.006859572 -0.001043222 -0.028748865 -0.052686086 0.006696780 0.012278847 -0.019348362 0.002203160 0.000407126 0.000978602 -0.000250068 0.000429753 0.000996944 0.000008977 0.000023646 -0.001943702 -0.000659752 0.000063324 -0.001687168 0.001100483 -0.000567554 -0.002677532 0.000330760 -0.001294291 -0.002169945 0.000283352 -0.002442480 0.003402529 -0.000397463 0.000465414 0.004146073 -0.000509428 0.004329980 -0.000203160 -0.000035280 0.000290220 0.002861353 -0.000350409 -0.004262843 -0.001055792 0.000237996 -0.000527184 0.004790268 -0.000587048 0.002313309 0.002007440 0.000286395 0.002302202 0.001871838 -0.000813507 0.074107278 0.015198749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.903852238493 -956.903889548770 -0.000037310278 -956.903877958342 0.000011590429 -956.903891354664 -0.000013396322 -956.903891775253 -0.000000420589 -956.903891836130 -0.000000060877 -956.903891842663 -0.000000006533 -956.903891843499 -0.000000000836 -956.903891843479 0.000000000020 -956.903891843496 -0.000000000016 -956.903891843 10 9.522434689762e+02 -5.392825709734e+03 1.901880272604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 -18.830242 -18.777973 -18.750490 -10.051197 -9.986490 -9.985067 -9.937826 -9.937562 -9.932859 -9.932261 -9.931829 -9.922898 -9.922418 -9.921527 -9.920925 -9.920570 -9.920195 -9.919773 -9.919583 -9.919228 -9.917744 -9.910474 -1.026702 -0.957582 -0.944039 -0.822140 -0.799508 -0.762321 -0.745466 -0.716842 -0.709012 -0.690342 -0.671189 -0.656462 -0.623465 -0.601675 -0.582007 -0.572758 -0.549558 -0.526525 -0.508272 -0.486137 -0.469142 -0.453916 -0.443291 -0.434110 -0.433310 -0.433136 -0.422830 -0.412691 -0.403105 -0.399557 -0.393772 -0.382746 -0.381802 -0.375499 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0.00713 0.27632 0.58009 0.07076 -0.98262 -0.22365 -0.01747 -0.39350 0.34481 -0.06071 0.09857 -0.00915 0.09902 -0.25539 -0.07101 -0.00101 0.17787 0.11832 0.03426 0.05869 -0.11208 -0.01307 0.19098 -0.01451 -0.10417 0.00139 -0.00408 -0.00295 -0.01235 0.00340 0.02301 -0.12773 -0.01272 -0.00162 0.00098 0.00163 0.00209 0.00198 0.00039 -0.00216 0.00296 -0.00502 -0.00206 0.01723 0.00116 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 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 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13254 0.85914 0.97748 0.85864 1.27704 1.12003 0.96884 0.38599 0.26894 0.35042 1.13236 0.85931 0.94990 0.88738 1.01376 1.18528 1.23388 0.16302 0.39056 0.47469 1.13253 0.85916 0.97723 0.85678 1.24698 1.11817 1.01372 0.39550 0.24904 0.37323 1.17440 0.81362 0.75478 0.45867 0.91621 0.92076 0.73651 -0.08526 -0.00763 0.21280 1.17423 0.81420 0.72043 0.65554 0.84731 0.90485 0.93108 0.07400 0.16552 0.23106 1.17431 0.81374 0.74845 0.49199 0.91790 0.91496 0.78523 -0.19175 -0.14669 0.20347 1.17433 0.81376 0.75248 0.47123 0.91203 0.92350 0.78661 -0.01661 -0.21534 0.22654 1.17425 0.81416 0.72312 0.65530 0.89996 0.84914 0.93165 0.14462 0.09132 0.24902 1.17435 0.81372 0.75149 0.48343 0.91017 0.91912 0.76718 -0.16042 -0.12436 0.21280 1.17466 0.81374 0.79156 0.34966 0.90915 0.87640 0.66877 0.15372 0.09938 0.17683 1.17433 0.81372 0.74873 0.48669 0.91450 0.91384 0.77789 -0.09223 -0.16590 0.21602 1.17438 0.81397 0.75136 0.56738 0.91810 0.95029 0.74166 0.13590 0.17483 0.22052 1.17435 0.81398 0.74872 0.56658 0.93985 0.91627 0.76501 0.13038 0.08901 0.24424 1.17435 0.81395 0.74792 0.57884 0.94480 0.91417 0.76210 0.15122 0.11212 0.24915 1.17434 0.81380 0.75417 0.45918 0.92597 0.91096 0.77496 -0.07629 -0.37797 0.19704 1.17437 0.81395 0.75000 0.57272 0.92642 0.93259 0.75692 0.15473 0.16447 0.24644 1.17429 0.81392 0.74453 0.59183 0.90819 0.94826 0.78375 0.13932 0.20833 0.24058 1.17437 0.81394 0.75028 0.58429 0.91582 0.94248 0.75648 0.05704 0.19432 0.24878 1.17446 0.81391 0.77180 0.34072 0.84355 0.85470 0.82816 -0.10204 -0.08043 0.20476 1.17435 0.81402 0.75002 0.56993 0.97641 0.88834 0.76309 0.14057 0.03173 0.23655 1.17472 0.81400 0.81513 0.23774 0.77945 0.91540 0.71775 0.09155 0.02619 0.16023 1.17417 0.81434 0.72818 0.71685 0.93735 0.87139 0.93858 0.20418 0.15675 0.21525 0.51037 0.24732 0.51037 0.24732 0.50716 0.23894 0.50717 0.23901 0.51153 0.21543 0.51885 0.25140 0.51711 0.23757 0.51552 0.24153 0.51395 0.23337 0.51524 0.23807 0.50573 0.18700 0.50641 0.23340 0.50219 0.24540 0.50221 0.24537 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 35 36 O O O 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 H H H -0.199067 -0.290155 -0.222336 0.105135 -0.518240 0.288372 0.171474 -0.532539 0.252511 -0.013866 0.212413 -0.448379 -0.388378 -0.448627 0.443839 -0.492611 -0.553000 -0.437800 0.350401 -0.344998 0.267842 -0.757050 0.242311 0.242319 0.253896 0.253827 0.273039 0.229747 0.245318 0.242954 0.252684 0.246683 0.307268 0.260193 0.252405 0.252418 0.00000 7.31922036e-01 8.39060335e-01 -1.05839867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8604 2.1327 -0.2690 2.8428 -136.6385 -117.3432 -129.1678 -32.8137 4.1403 -1.0344 -8.9220 10.3733 -1.4513 -32.8137 4.1403 -1.0344 57.8847 22.2520 5.5309 66.0559 29.8619 -3.0680 -6.4268 -7.2361 -4.7383 -9.0628 -11058.7966 -1744.1029 -183.4509 -1221.6454 225.8853 -65.6975 81.1987 62.7491 111.4100 -2100.9650 -1714.6415 -360.4881 63.4294 29.1502 -1.8404 0 -956.9038918 7.298E-9 2.223E-4 -6.6332668,7.7123005,-1.0790337,-24.3961883,3.078209,-0.7690471 C01 [X(C19H14O3)] 0.731922 0.8390603 -0.1058399 @ 0.000087217 0.000237826 0.000009665 0.001425749 -0.000161693 -0.000013853 0.000079379 0.000011392 -0.000059206 0.000075950 0.000091257 0.000009606 0.000081811 0.000025568 -0.000014150 -0.000096295 -0.000025747 -0.000002382 -0.000257500 -0.000096200 0.000040552 0.000105149 -0.000400878 0.000093398 0.000055630 0.000053904 -0.000001646 -0.000066816 -0.000055003 -0.000137863 -0.000145310 -0.000040350 0.000019828 0.000189721 0.000025186 -0.000011842 -0.000037898 -0.000044024 0.000003835 0.000060239 0.000071119 -0.000003491 0.000078679 -0.000015198 0.000004022 -0.000068293 0.000015867 0.000014855 0.000088884 -0.000171554 0.000011169 -0.000009839 -0.000011227 0.000001474 -0.000352440 0.000525643 -0.000071491 0.000129118 -0.000110000 0.000027252 -0.001410956 -0.000220905 0.000190687 0.000141370 0.000378810 -0.000105213 0.000000222 0.000030833 -0.000005273 -0.000005851 0.000042092 0.000000349 -0.000051246 0.000063807 0.000012862 -0.000062204 0.000068803 -0.000031429 -0.000019696 -0.000003944 -0.000009445 0.000110886 0.000004256 -0.000015212 0.000009718 0.000020484 -0.000000760 -0.000021865 0.000021821 0.000007078 -0.000060738 -0.000028821 -0.000005659 -0.000032644 0.000013516 0.000010298 0.000034817 -0.000021107 0.000011091 0.000007694 -0.000135783 0.000006932 -0.000035325 -0.000071323 0.000018824 -0.000027316 -0.000088429 -0.000004864 276.20149999999984 AuxInfo=1/0/N:22,18,16,20,14,13,12,5,8,17,21,15,19,6,4,9,7,11,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:36O1OO1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s7s8;s9;s7;s9s12;s6;s11;s14s15;s11;s15;s2s17;s18s19;s2s3;s21;s5;s5;s8;s8;s12;s13;s14;s16;s17;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000180521 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:22,18,16,20,14,13,12,5,8,17,21,15,19,6,4,9,7,11,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:36O1OO1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s7s8;s9;s7;s9s12;s6;s11;s14s15;s11;s15;s2s17;s18s19;s2s3;s21;s5;s5;s8;s8;s12;s13;s14;s16;s17;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15461.inp" -scrdir="/scratch/" chk=000180521-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 000180521 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 16 16 16 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 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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| 0.001414 0.000223 0.016206 0.002772 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.151489e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1581.7980841429 248 584 248 76 76 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 36 36 36 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 0 0 276.20149999999984 AuxInfo=1/0/N:22,18,16,20,14,13,12,5,8,17,21,15,19,6,4,9,7,11,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:36O1OO1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s7s8;s9;s7;s9s12;s6;s11;s14s15;s11;s15;s2s17;s18s19;s2s3;s21;s5;s5;s8;s8;s12;s13;s14;s16;s17;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.638816 0.000000 11.800413 2.361018 0.000000 3.587000 7.363460 9.177890 0.000000 3.703609 8.800700 10.502294 1.525635 0.000000 4.874811 6.176677 7.851350 1.428141 2.654363 0.000000 2.459108 7.496709 9.535873 1.404459 2.422674 2.460406 0.000000 2.501045 9.725549 11.605960 2.438887 1.555957 3.840352 2.441178 0.000000 5.245859 4.893363 6.769005 2.470193 3.932137 1.446521 2.833228 4.854995 0.000000 1.260538 8.965189 11.021145 2.373361 2.480572 3.726964 1.485706 1.545375 4.307050 0.000000 6.705267 3.699496 5.373578 3.804478 5.157268 2.505587 4.298856 6.236098 1.465784 5.770025 0.000000 3.122990 6.516114 8.698711 2.466570 3.775483 2.874823 1.422314 3.833957 2.474588 2.615048 3.822426 0.000000 4.500684 5.149114 7.304994 2.825699 4.337898 2.484857 2.424571 4.820199 1.435938 3.845647 2.540317 1.397275 0.000000 6.092940 6.487095 7.787833 2.506043 3.119222 1.445467 3.788674 4.593814 2.506073 4.872688 2.876245 4.320257 3.809597 0.000000 7.608776 4.248338 5.335824 4.296098 5.375041 2.867982 5.149769 6.690712 2.511862 6.538679 1.444765 4.986259 3.841624 2.458782 0.000000 7.318787 5.691560 6.683287 3.767012 4.500730 2.460331 4.920710 5.963731 2.882962 6.135822 2.500694 5.163197 4.318098 1.381653 1.443729 0.000000 7.480411 2.359738 4.325555 5.005589 6.442490 3.830723 5.220242 7.382809 2.536644 6.703319 1.424303 4.398085 3.000905 4.298954 2.458777 3.784426 0.000000 9.001639 3.771030 4.258164 5.723260 6.773241 4.295137 6.545959 8.113296 3.814897 7.953577 2.479418 6.267600 5.018965 3.758826 1.427164 2.494768 2.812835 0.000000 8.873482 1.429389 2.957669 6.246901 7.616750 4.964069 6.580774 8.663825 3.815827 8.066414 2.459535 5.798644 4.401617 5.123605 2.825136 4.268837 1.400982 2.418797 0.000000 9.585233 2.537795 2.896292 6.578114 7.787097 5.181023 7.180551 9.013956 4.348444 8.646762 2.883025 6.635104 5.274019 4.932577 2.474501 3.787895 2.468084 1.398944 1.426183 0.000000 11.055261 1.416530 1.247469 8.710915 10.117757 7.472540 8.899208 11.097114 6.247286 10.372009 4.968901 7.932618 6.563902 7.638102 5.267679 6.693559 3.714312 4.466461 2.528801 3.076392 0.000000 11.658359 2.391021 2.461502 9.674847 11.140380 8.539903 9.675543 11.986473 7.211731 11.110085 6.083118 8.560959 7.264864 8.876439 6.596172 8.038123 4.709199 5.921738 3.776521 4.550291 1.512734 0.000000 4.418870 9.084386 10.669588 2.184194 1.106423 3.000201 3.178699 2.218203 4.336970 3.248016 5.427052 4.457645 4.896807 3.138346 5.467516 4.462923 6.755663 6.811561 7.850143 7.900910 10.359600 11.440769 0.000000 4.418320 9.083187 10.666842 2.183757 1.106424 2.999656 3.177921 2.218197 4.336108 3.247688 5.426122 4.456694 4.895869 3.138143 5.467003 4.462744 6.754409 6.811062 7.848972 7.900102 10.357663 11.439619 1.773443 0.000000 2.827883 10.422726 12.291459 3.211531 2.230670 4.561236 3.190842 1.104838 5.584185 2.174033 6.945452 4.521069 5.535322 5.228185 7.364089 6.590850 8.090673 8.773931 9.362285 9.694070 11.789310 12.675099 2.979374 2.394556 0.000000 2.828612 10.423004 12.293076 3.211218 2.230299 4.560936 3.191026 1.104840 5.584142 2.174192 6.945452 4.521379 5.535453 5.227715 7.363777 6.590349 8.090971 8.773618 9.362512 9.693993 11.790240 12.675362 2.394037 2.979313 1.772729 0.000000 2.930703 6.986197 9.263388 3.448884 4.602746 3.969167 2.181912 4.337499 3.474998 2.888605 4.719636 1.094634 2.181915 5.414634 5.973746 6.238326 5.068320 7.195541 6.456073 7.429735 8.391084 8.847031 5.308815 5.307961 4.939264 4.939624 0.000000 5.227476 4.489571 6.769762 3.919238 5.429495 3.476625 3.413319 5.845685 2.193332 4.750645 2.772795 2.147968 1.093575 4.694414 4.206155 4.973338 2.671196 5.162687 4.017147 5.121214 5.897591 6.430932 5.975054 5.974215 6.538107 6.538170 2.498024 0.000000 6.190891 7.567948 8.785724 2.728167 2.753856 2.193173 4.127109 4.308906 3.488300 4.932197 3.971279 4.945388 4.675754 1.095093 3.454585 2.153061 5.394025 4.645642 6.190827 5.902986 8.692598 9.954651 2.583660 2.583601 4.857843 4.857393 6.018560 5.637458 0.000000 8.245564 6.307112 6.952554 4.660546 5.156441 3.459358 5.901059 6.683640 3.978959 7.029765 3.482300 6.234966 5.414209 2.157345 2.188874 1.096118 4.645896 2.706122 4.881979 4.102777 7.149963 8.572574 4.985552 4.985505 7.257281 7.256739 7.316549 6.052748 2.493068 0.000000 7.167530 2.484409 4.761845 5.193666 6.700371 4.237316 5.109894 7.437921 2.805951 6.551175 2.203108 4.045596 2.706912 4.990479 3.467097 4.694952 1.092420 3.903895 2.135807 3.434772 3.898240 4.565747 7.102827 7.101319 8.141336 8.141906 4.509521 2.011680 6.071711 5.629391 0.000000 9.745258 4.681327 4.717787 6.321171 7.194311 4.913304 7.288909 8.625467 4.686042 8.635801 3.466365 7.160485 5.978036 4.081159 2.176758 2.703971 3.908819 1.096007 3.416039 2.156486 5.166419 6.667077 7.132236 7.131974 9.253259 9.252794 8.133888 6.205985 4.781404 2.451500 4.999868 0.000000 10.673494 2.819624 2.216280 7.650233 8.826887 6.243819 8.270153 10.082291 5.438072 9.735651 3.972581 7.709329 6.338775 5.899807 3.466424 4.670649 3.452042 2.177155 2.192360 1.089640 2.819361 4.328567 8.905881 8.905164 10.754588 10.754445 8.479895 6.123196 6.818592 4.800881 4.322132 2.502732 0.000000 10.961681 2.407078 3.337856 9.258687 10.759389 8.232157 9.113181 11.486387 6.838484 10.505924 5.877329 7.912705 6.688710 8.741660 6.616878 8.053228 4.455693 6.168636 3.826614 4.878796 2.171631 1.098363 11.115983 11.115630 12.170521 12.170077 8.090678 5.764763 9.834855 8.708560 4.066543 7.035202 4.890607 0.000000 12.343200 3.135257 2.792653 10.360168 11.816073 9.217236 10.369867 12.670938 7.906642 11.800000 6.764596 9.258674 7.970906 9.518371 7.218428 8.646724 5.418524 6.477586 4.449222 5.104980 2.145438 1.104011 12.040675 12.169566 13.415458 13.297917 9.533903 7.139368 10.586643 9.137033 5.297091 7.158188 4.774690 1.802389 0.000000 12.340038 3.135927 2.793312 10.359480 11.815630 9.217388 10.367914 12.669515 7.906183 11.797734 6.765257 9.255972 7.968840 9.519883 7.221002 8.649392 5.418343 6.481778 4.450913 5.109306 2.145577 1.103999 12.170791 12.039364 13.296067 13.414368 9.530290 7.136682 10.588236 9.140613 5.294827 7.163446 4.780795 1.802352 1.776884 0.000000 C19H14O3 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 0 0 276.20149999999984 AuxInfo=1/0/N:22,18,16,20,14,13,12,5,8,17,21,15,19,6,4,9,7,11,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:36O1OO1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s7s8;s9;s7;s9s12;s6;s11;s14s15;s11;s15;s2s17;s18s19;s2s3;s21;s5;s5;s8;s8;s12;s13;s14;s16;s17;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7573765 0.1230774 0.1060842 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= 66934 LenC2= 10699 LenP2D= 34475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.74D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 238 238 238 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -956.535915053842 -956.429470815660 0.106444238182 -956.742036113597 -0.312565297937 -956.701604949615 0.040431163982 -956.854901919701 -0.153296970087 -956.902145832050 -0.047243912349 -956.903306220828 -0.001160388778 -956.903782699678 -0.000476478850 -956.903831904104 -0.000049204426 -956.903837438001 -0.000005533897 -956.903946329067 -0.000108891066 -956.903946150182 0.000000178885 -956.903946622173 -0.000000471990 -956.903946678939 -0.000000056766 -956.903946728968 -0.000000050029 -956.903946730869 -0.000000001900 -956.903946730946 -0.000000000078 -956.903946730979 -0.000000000033 -956.903946730966 0.000000000013 -956.903946731 19 9.522430234698e+02 -5.392824480036e+03 1.901879425693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408988. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 1.18D+03 2.25D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.25D+02 2.30D+00. 108 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.26D+00 9.15D-02. 108 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 7.35D-04 1.95D-03. 93 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.55D-07 4.94D-05. 19 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.62D-11 5.55D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 4.19D-15 6.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 546 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.068 -16.888 233.651 0.015 0.011 93.757 750.188 -83.980 541.535 -0.016 0.043 149.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3095.500S Thu Oct 5 18:53:31 2017 -18.83025 -18.77798 -18.75049 -10.05121 -9.98650 -9.98507 -9.93784 -9.93758 -9.93288 -9.93227 -9.93184 -9.92290 -9.92242 -9.92154 -9.92093 -9.92058 -9.92021 -9.91978 -9.91960 -9.91923 -9.91776 -9.91048 -1.02671 -0.95759 -0.94404 -0.82215 -0.79951 -0.76233 -0.74547 -0.71685 -0.70902 -0.69035 -0.67119 -0.65647 -0.62347 -0.60168 -0.58201 -0.57276 -0.54956 -0.52653 -0.50828 -0.48614 -0.46915 -0.45392 -0.44330 -0.43412 -0.43331 -0.43314 -0.42284 -0.41270 -0.40311 -0.39956 -0.39378 -0.38275 -0.38181 -0.37551 -0.37160 -0.36519 -0.35403 -0.34971 -0.34546 -0.34147 -0.33788 -0.33507 -0.31964 -0.31784 -0.31525 -0.30028 -0.29946 -0.28420 -0.26462 -0.24213 -0.24168 -0.22009 -0.20394 -0.19862 -0.09908 -0.08812 -0.06403 -0.05571 -0.02893 -0.00449 0.03378 0.04665 0.07735 0.08044 0.08105 0.08538 0.09774 0.10641 0.11193 0.11637 0.12392 0.12922 0.13340 0.13970 0.14375 0.15041 0.15452 0.15871 0.16270 0.16338 0.17251 0.18041 0.19289 0.20195 0.21068 0.21929 0.22089 0.23041 0.23400 0.23515 0.23970 0.24117 0.24904 0.25017 0.25906 0.26121 0.27124 0.27519 0.27631 0.28287 0.28591 0.29539 0.30320 0.30513 0.31427 0.31636 0.32269 0.32904 0.33243 0.34064 0.34421 0.34659 0.35340 0.35731 0.36093 0.36993 0.37212 0.37421 0.38098 0.38655 0.38872 0.39194 0.39976 0.40431 0.41699 0.42076 0.42558 0.43067 0.43713 0.44644 0.45375 0.46879 0.47956 0.48195 0.49349 0.50018 0.51059 0.51438 0.51565 0.52645 0.54434 0.54809 0.56166 0.57094 0.58468 0.59928 0.59985 0.61073 0.62331 0.63570 0.64846 0.66454 0.69302 0.70505 0.70663 0.71811 0.73943 0.74652 0.76542 0.77907 0.79125 0.80414 0.81368 0.82869 0.85167 0.86887 0.89168 0.89372 0.89623 0.93493 0.93624 0.94573 0.97466 0.97633 0.98078 0.99046 0.99915 1.01990 1.04047 1.04187 1.04311 1.07114 1.08990 1.09296 1.11079 1.13523 1.15806 1.16418 1.17209 1.18702 1.20994 1.23792 1.26323 1.26488 1.31641 1.32523 1.35829 1.40902 1.42956 1.48002 1.48858 1.64482 1.69177 1.69701 22.24218 22.35336 22.43848 22.49529 22.52835 22.55321 22.57994 22.58919 22.59559 22.60654 22.65200 22.67205 22.68814 22.71542 22.74568 22.75093 22.77180 22.77689 22.82726 41.49588 41.50733 41.55571 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 35 36 O O O 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 H H H -0.199055 -0.290076 -0.222280 0.105114 -0.518185 0.288365 0.171292 -0.532532 0.252405 -0.013798 0.212396 -0.448373 -0.388317 -0.448582 0.443952 -0.492670 -0.553068 -0.437856 0.350213 -0.344747 0.267682 -0.757031 0.242323 0.242326 0.253890 0.253822 0.273061 0.229772 0.245312 0.242992 0.252717 0.246716 0.307194 0.260194 0.252413 0.252419 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 O O O C C C C C C C C C C C C C C C C C C C -0.199055 -0.290076 -0.222280 0.105114 -0.033536 0.288365 0.171292 -0.024820 0.252405 -0.013798 0.212396 -0.175312 -0.158545 -0.203270 0.443952 -0.249678 -0.300351 -0.191140 0.350213 -0.037554 0.267682 0.007996 0.00000 -7.20809355e-01 8.55263868e-01 -4.70664318e-03 4.11067625e+02 -1.68875229e+01 2.33650658e+02 1.53763992e-02 1.05460134e-02 9.37570565e+01 -62.2142 -3.7222 0.0004 0.0006 0.0008 4.3608 10.3785 25.4182 39.9684 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -62.2089 25.3699 39.9618 64.4898 78.4499 87.6918 101.2237 131.2705 169.1437 181.0614 211.5107 226.2327 276.0719 280.4186 321.1973 323.9637 355.0073 430.2457 456.4274 472.3127 474.2524 496.7582 500.6187 534.8075 558.7574 563.4390 575.7356 605.6497 615.7789 629.9959 642.7657 648.1562 699.9538 716.5255 727.0112 783.2501 786.4773 810.6924 850.3139 851.2589 854.9100 858.9713 874.5823 904.3038 911.0376 968.7245 976.0107 981.4697 993.1766 998.7602 999.5640 1003.6073 1034.2388 1044.9694 1058.8648 1135.6770 1141.0707 1156.0653 1159.9723 1171.3745 1180.4749 1200.1434 1235.1257 1238.3751 1245.8579 1261.0171 1267.6798 1289.6445 1305.3785 1379.3054 1384.9901 1396.2483 1404.2856 1425.9074 1430.8931 1441.1822 1446.7338 1453.7869 1457.7419 1465.2456 1507.0641 1524.9054 1581.4341 1603.2123 1616.8632 1628.9686 1633.0139 1653.6112 2990.0178 3009.1238 3018.2874 3035.4944 3075.4550 3095.2402 3127.0316 3136.2538 3145.6476 3146.6937 3152.9788 3165.6266 3177.7400 3213.9165 1.0424 8.4122 3.7811 5.9411 2.8012 5.6921 2.7446 3.9228 6.3077 4.9768 7.3032 3.5802 5.1049 6.0497 5.2682 4.5987 5.8237 3.2453 5.2841 4.4086 3.1259 5.4766 3.5896 5.1202 2.5996 3.1537 8.2134 4.3826 5.4280 5.8478 2.6612 6.8633 6.1242 7.6126 2.4886 6.0678 1.6934 1.3884 1.6927 6.0518 2.2232 4.9191 1.7259 1.8368 6.1021 3.6664 1.3534 1.4599 1.4005 1.9016 1.8625 2.4544 3.4566 1.6012 4.2287 1.2120 1.8337 2.0268 1.8877 1.7373 1.9447 1.1146 1.8808 1.6966 1.6459 1.6814 2.0383 2.4143 2.4474 3.6885 1.2272 4.0794 4.1501 5.0237 1.2398 2.8067 1.9391 1.0642 1.0455 1.2700 3.5320 6.0769 7.8780 7.0725 7.5005 7.3334 10.1985 11.0321 1.0598 1.0369 1.0617 1.1020 1.1015 1.0971 1.0867 1.0911 1.0871 1.1009 1.0977 1.0969 1.0903 1.0947 0.0024 0.0032 0.0036 0.0146 0.0102 0.0258 0.0166 0.0398 0.1063 0.0961 0.1925 0.1080 0.2292 0.2803 0.3202 0.2844 0.4324 0.3540 0.6486 0.5794 0.4142 0.7963 0.5300 0.8628 0.4782 0.5899 1.6040 0.9472 1.2127 1.3675 0.6478 1.6988 1.7678 2.3027 0.7750 2.1932 0.6171 0.5376 0.7211 2.5838 0.9573 2.1384 0.7778 0.8850 2.9840 2.0272 0.7596 0.8286 0.8139 1.1176 1.0964 1.4566 2.1784 1.0301 2.7934 0.9210 1.4067 1.5960 1.4965 1.4045 1.5967 0.9459 1.6905 1.5329 1.5052 1.5753 1.9299 2.3658 2.4572 4.1345 1.3870 4.6856 4.8220 6.0181 1.4955 3.4346 2.3913 1.3252 1.3090 1.6065 4.7264 8.3256 11.6083 10.7105 11.5528 11.4653 16.0239 17.7735 5.5824 5.5316 5.6987 5.9826 6.1383 6.1928 6.2605 6.3229 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