Gaussian 09 GINC-KIMIK2027 CBGUSER 000179616 EM64L-G09RevD.01 7-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 260.20209999999986 0 1 AuxInfo=1/0/N:19,20,21,17,18,15,16,11,12,13,14,4,7,8,9,5,6,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s1s2s7;s5;s6;s8;s9s13;s8;s9;s11;s12;s7;s15s17;s16s18;s4;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31016.inp" -scrdir="/scratch/" chk=000179616.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 000179616 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 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 3 10 10 4 5 6 7 22 23 8 11 9 12 10 19 13 15 14 16 17 24 18 25 14 26 27 20 28 21 29 20 30 21 31 32 33 34 35 1.4804 1.3946 1.2001 1.5566 1.5156 1.5156 1.4958 1.1083 1.1084 1.4088 1.4025 1.4088 1.4025 1.4959 1.329 1.4692 1.4082 1.4692 1.4082 1.3949 1.0949 1.3949 1.0949 1.3416 1.0959 1.0959 1.3942 1.0891 1.3942 1.0891 1.3996 1.0889 1.3996 1.0889 1.0823 1.0862 1.0891 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 7 7 22 3 3 8 3 3 9 4 4 10 5 5 13 6 6 14 1 1 2 5 5 17 6 6 18 8 8 14 9 9 13 8 8 20 9 9 21 11 11 20 12 12 21 7 7 32 15 15 17 16 16 18 1 3 3 3 3 3 3 4 4 4 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 10 4 5 6 5 6 6 7 22 23 22 23 23 8 11 11 9 12 12 10 19 19 13 15 15 14 16 16 2 7 7 17 24 24 18 25 25 14 26 26 13 27 27 20 28 28 21 29 29 20 30 30 21 31 31 32 33 33 17 34 34 18 35 35 112.057 105.0114 106.7677 106.769 113.4539 113.4552 110.7574 106.1063 111.0687 111.0652 111.432 111.4321 105.8329 120.2949 119.9047 119.7984 120.2969 119.903 119.798 107.7519 128.2641 123.984 122.718 119.1796 118.1019 122.7174 119.1791 118.1029 118.3733 109.0734 132.5533 120.5093 119.3559 120.1339 120.5097 119.3579 120.1316 126.1831 114.2253 119.563 126.1851 114.2237 119.5627 120.5891 119.6682 119.738 120.5902 119.6691 119.736 119.9084 119.9641 120.1275 119.9082 119.963 120.1288 123.4796 122.7251 113.7954 120.0083 120.0082 119.9833 120.0079 120.0066 119.9854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 3 3 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 22 22 23 23 3 3 11 11 3 3 8 8 3 3 12 12 3 3 9 9 4 4 19 19 4 4 10 10 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 5 5 24 24 6 6 25 25 8 8 26 26 8 8 28 28 9 9 29 29 11 11 30 30 12 12 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 19 19 19 19 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 5 6 2 7 7 22 23 7 22 23 7 22 23 8 11 8 11 8 11 9 12 9 12 9 12 10 19 10 19 10 19 13 15 13 15 17 24 17 24 14 16 14 16 18 25 18 25 1 2 1 2 32 33 32 33 14 26 14 26 20 28 20 28 13 27 13 27 21 29 21 29 20 30 20 30 21 31 21 31 9 27 9 27 17 34 17 34 18 35 18 35 15 34 15 34 16 35 16 35 -0.024 -120.7657 120.7199 -179.9859 0.0296 0.0089 -121.2437 121.2595 116.2358 -5.0167 -122.5136 -116.2203 122.5271 5.0303 179.2827 -1.2386 64.0942 -116.4271 -64.8404 114.6383 -179.2899 1.2319 -64.0999 116.4218 64.834 -114.6443 0.0076 -179.9828 121.0263 -58.9641 -121.0068 59.0028 0.2281 -179.5066 -179.2512 1.0142 179.8727 -0.458 -0.646 179.0233 -0.2201 179.5118 179.2587 -1.0094 -179.8748 0.4558 0.6443 -179.0251 -0.0227 179.9958 179.9682 -0.0133 -0.008 179.9966 -179.997 0.0076 39.2811 -142.6854 -140.9816 37.052 -0.8321 179.9586 179.421 0.2117 -39.2744 142.6911 140.9909 -37.0435 0.8275 -179.9655 -179.4282 -0.2212 0.0764 179.9976 -179.5904 0.3309 -0.078 -179.9992 179.5888 -0.3323 -0.0083 177.9309 -177.9466 -0.0074 0.2693 -179.5773 179.478 -0.3686 -0.268 179.5779 -179.4744 0.3715 0.114 179.9607 -179.8071 0.0396 -0.1122 -179.9581 179.8088 -0.0371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10957 LenP2D= 36315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.01D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00958 0.00984 0.01180 0.01301 0.01479 0.01514 0.01736 0.01758 0.02037 0.02058 0.02061 0.02075 0.02079 0.02089 0.02101 0.02111 0.02116 0.02123 0.02125 0.02133 0.02140 0.02142 0.02369 0.02924 0.03027 0.03049 0.03539 0.04975 0.05790 0.05877 0.07457 0.08326 0.09740 0.10084 0.13075 0.14598 0.15868 0.15873 0.15992 0.15994 0.15996 0.15997 0.15999 0.16000 0.16002 0.16009 0.16046 0.19506 0.19875 0.21974 0.21999 0.22546 0.22635 0.23424 0.23606 0.24562 0.24624 0.24843 0.25082 0.25795 0.26851 0.29847 0.30896 0.31609 0.32768 0.32782 0.32922 0.34009 0.34135 0.34144 0.34150 0.34248 0.34534 0.34911 0.34912 0.34919 0.34936 0.34943 0.35047 0.35237 0.35509 0.35957 0.39343 0.40982 0.41368 0.41683 0.43973 0.44609 0.44997 0.45119 0.45720 0.45858 0.46009 0.46362 0.48590 0.54708 0.59443 0.95238 RFO step: Lambda=-3.99763337D-08. 1 2 0.00105150 0.00000071 0.00000037 0.00000012 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 A64 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 2.82994 2.67510 2.35011 2.99192 2.90546 2.90555 2.85930 2.08306 2.08319 2.70615 2.67286 2.70620 2.67290 2.82455 2.56249 2.77593 2.69623 2.77654 2.69617 2.66756 2.06495 2.66765 2.06493 2.59832 2.07704 2.07689 2.65778 2.07242 2.65795 2.07244 2.67285 2.06990 2.67276 2.06990 2.06954 2.07134 2.06990 2.06992 1.96153 1.83075 1.87436 1.87458 1.96062 1.95985 1.95502 1.83299 1.92727 1.92578 1.95021 1.94987 1.87838 2.09319 2.10124 2.08681 2.09286 2.10142 2.08694 1.90809 2.25605 2.11905 2.17022 2.06616 2.04639 2.16995 2.06619 2.04658 2.12030 1.89140 2.27149 2.11204 2.07156 2.09933 2.11179 2.07202 2.09910 2.23818 2.00489 2.03322 2.23758 2.00481 2.03373 2.12206 2.06949 2.09117 2.12181 2.06948 2.09141 2.09274 2.09033 2.09993 2.09279 2.09055 2.09963 2.13485 2.08927 2.05906 2.08455 2.09729 2.10132 2.08471 2.09706 2.10139 0.00582 -2.08326 2.09412 3.13886 -0.00312 -0.00607 -2.11106 2.09772 2.02443 -0.08056 -2.15497 -2.03644 2.14175 0.06735 3.06022 -0.01402 1.05610 -2.01814 -1.16879 2.04015 -3.05751 0.01654 -1.05367 2.02038 1.17163 -2.03751 0.00451 -3.13769 2.09429 -1.04791 -2.08329 1.05770 0.16842 -3.00528 -3.03997 0.06952 3.03504 -0.08239 -0.03945 3.12630 -0.17252 3.00310 3.03605 -0.07151 -3.03396 0.08248 0.04031 -3.12643 -0.00111 3.14005 3.14104 -0.00099 0.00050 -3.14123 3.14142 -0.00031 0.48614 -2.78704 -2.62368 0.38633 -0.05274 3.12147 3.05903 -0.04994 -0.48600 2.78878 2.62192 -0.38649 0.05424 -3.12067 -3.05574 0.05253 -0.00999 -3.13037 3.10705 -0.01332 0.01081 3.12972 -3.10525 0.01366 0.00161 3.00815 -3.00658 -0.00005 0.00419 -3.13063 3.11277 -0.02205 -0.00405 3.13070 -3.11191 0.02284 0.02775 -3.12064 -3.13518 -0.00038 -0.02906 3.11940 3.13534 0.00060 -0.00002 0.00003 0.00005 0.00006 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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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0.00009 0.00032 0.00008 0.00015 0.00017 0.00024 -0.00021 -0.00042 -0.00013 -0.00034 -0.00010 -0.00015 -0.00018 -0.00023 0.00012 0.00022 0.00017 0.00027 -0.00011 -0.00021 -0.00012 -0.00022 0.00003 0.00025 -0.00020 0.00002 0.00014 0.00007 0.00006 -0.00001 -0.00015 -0.00006 -0.00009 0.00000 -0.00024 -0.00017 -0.00034 -0.00027 0.00025 0.00017 0.00036 0.00027 2.82987 2.67519 2.35015 2.99217 2.90547 2.90550 2.85930 2.08300 2.08319 2.70615 2.67286 2.70619 2.67290 2.82455 2.56251 2.77601 2.69618 2.77662 2.69612 2.66760 2.06494 2.66768 2.06492 2.59835 2.07704 2.07689 2.65782 2.07245 2.65799 2.07246 2.67284 2.06992 2.67276 2.06992 2.06959 2.07136 2.06990 2.06993 1.96150 1.83079 1.87439 1.87454 1.96055 1.95986 1.95506 1.83289 1.92730 1.92566 1.95032 1.94983 1.87850 2.09320 2.10124 2.08679 2.09287 2.10141 2.08694 1.90816 2.25605 2.11897 2.17019 2.06619 2.04639 2.16993 2.06621 2.04658 2.12038 1.89140 2.27140 2.11204 2.07157 2.09932 2.11179 2.07200 2.09912 2.23815 2.00491 2.03326 2.23754 2.00483 2.03377 2.12208 2.06945 2.09119 2.12183 2.06945 2.09142 2.09276 2.09030 2.09993 2.09280 2.09053 2.09963 2.13488 2.08935 2.05895 2.08452 2.09730 2.10135 2.08468 2.09707 2.10141 0.00718 -2.08186 2.09549 3.13832 -0.00372 -0.00761 -2.11268 2.09601 2.02290 -0.08217 -2.15666 -2.03797 2.14015 0.06566 3.06031 -0.01385 1.05616 -2.01800 -1.16871 2.04031 -3.05753 0.01636 -1.05366 2.02024 1.17159 -2.03770 0.00578 -3.13654 2.09558 -1.04673 -2.08180 1.05907 0.16820 -3.00540 -3.04026 0.06932 3.03506 -0.08242 -0.03934 3.12636 -0.17235 3.00319 3.03638 -0.07127 -3.03395 0.08250 0.04018 -3.12656 -0.00159 3.13951 3.14066 -0.00143 0.00062 -3.14111 3.14141 -0.00032 0.48632 -2.78662 -2.62359 0.38665 -0.05266 3.12163 3.05920 -0.04970 -0.48620 2.78835 2.62179 -0.38684 0.05414 -3.12083 -3.05592 0.05230 -0.00988 -3.13015 3.10722 -0.01305 0.01069 3.12950 -3.10537 0.01344 0.00164 3.00840 -3.00678 -0.00003 0.00433 -3.13056 3.11283 -0.02206 -0.00420 3.13064 -3.11200 0.02283 0.02751 -3.12080 -3.13552 -0.00065 -0.02880 3.11956 3.13569 0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.005960 0.001052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.246197e-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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 3 10 10 4 5 6 7 22 23 8 11 9 12 10 19 13 15 14 16 17 24 18 25 14 26 27 20 28 21 29 20 30 21 31 32 33 34 35 1.4975 1.4156 1.2436 1.5833 1.5375 1.5376 1.5131 1.1023 1.1024 1.432 1.4144 1.4321 1.4144 1.4947 1.356 1.469 1.4268 1.4693 1.4267 1.4116 1.0927 1.4117 1.0927 1.375 1.0991 1.099 1.4064 1.0967 1.4065 1.0967 1.4144 1.0953 1.4144 1.0953 1.0952 1.0961 1.0953 1.0954 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 1 1 1 4 4 5 3 3 3 7 7 22 3 3 8 3 3 9 4 4 10 5 5 13 6 6 14 1 1 2 5 5 17 6 6 18 8 8 14 9 9 13 8 8 20 9 9 21 11 11 20 12 12 21 7 7 32 15 15 17 16 16 18 1 3 3 3 3 3 3 4 4 4 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 10 4 5 6 5 6 6 7 22 23 22 23 23 8 11 11 9 12 12 10 19 19 13 15 15 14 16 16 2 7 7 17 24 24 18 25 25 14 26 26 13 27 27 20 28 28 21 29 29 20 30 30 21 31 31 32 33 33 17 34 34 18 35 35 112.3875 104.894 107.3931 107.4057 112.3351 112.291 112.0144 105.0228 110.4247 110.339 111.7389 111.719 107.6234 119.9307 120.3919 119.5656 119.9123 120.4024 119.573 109.3255 129.262 121.4125 124.3443 118.382 117.2495 124.329 118.3837 117.2602 121.4844 108.369 130.1466 121.0108 118.6916 120.283 120.9969 118.7178 120.2695 128.2381 114.8717 116.4951 128.2037 114.8671 116.5242 121.5854 118.573 119.8154 121.571 118.5723 119.8292 119.9049 119.7669 120.3169 119.9078 119.7796 120.2998 122.3181 119.7066 117.9754 119.4361 120.1659 120.3969 119.4452 120.1527 120.4009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 3 3 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 22 22 23 23 3 3 11 11 3 3 8 8 3 3 12 12 3 3 9 9 4 4 19 19 4 4 10 10 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 5 5 24 24 6 6 25 25 8 8 26 26 8 8 28 28 9 9 29 29 11 11 30 30 12 12 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 19 19 19 19 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 5 6 2 7 7 22 23 7 22 23 7 22 23 8 11 8 11 8 11 9 12 9 12 9 12 10 19 10 19 10 19 13 15 13 15 17 24 17 24 14 16 14 16 18 25 18 25 1 2 1 2 32 33 32 33 14 26 14 26 20 28 20 28 13 27 13 27 21 29 21 29 20 30 20 30 21 31 21 31 9 27 9 27 17 34 17 34 18 35 18 35 15 34 15 34 16 35 16 0.3334 -119.3621 119.9841 179.8433 -0.1789 -0.3475 -120.9548 120.1905 115.9913 -4.6159 -123.4706 -116.6793 122.7135 3.8588 175.3378 -0.8033 60.5101 -115.6311 -66.9666 116.8922 -175.1825 0.9475 -60.3708 115.7592 67.1294 -116.7405 0.2585 -179.7764 119.9942 -60.0407 -119.3636 60.6015 9.6496 -172.1901 -174.1773 3.983 173.8949 -4.7208 -2.2603 179.124 -9.8846 172.0651 173.9531 -4.0972 -173.8333 4.7257 2.3098 -179.1312 -0.0635 179.9117 179.9681 -0.0566 0.0286 -179.9792 179.99 -0.0177 27.8538 -159.6853 -150.3256 22.1353 -3.0217 178.8473 175.2697 -2.8613 -27.8455 159.7851 150.2248 -22.1445 3.1078 -178.8013 -175.081 3.0099 -0.5727 -179.3569 178.0211 -0.7632 0.6192 179.3196 -177.9176 0.7829 0.0923 172.354 -172.2645 -0.0028 0.2402 -179.3718 178.3484 -1.2636 -0.2321 179.3758 -178.2995 1.3084 1.5897 -178.7992 -179.6328 -0.0217 -1.6649 178.7282 179.6415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13239 0.85921 0.94465 0.94340 1.17698 1.07387 1.17461 0.37372 0.25565 0.36868 1.13245 0.85920 0.97743 0.82304 1.06951 1.10711 1.23402 0.32984 0.28581 0.34024 1.17440 0.81362 0.73306 0.66344 0.89432 0.83351 0.81069 0.05014 0.00282 0.00288 1.17420 0.81401 0.71883 0.73100 0.92222 0.89635 0.88340 0.19761 0.13218 0.13838 1.17435 0.81370 0.75558 0.40178 0.83292 0.89145 0.88390 0.11618 -0.19272 0.03308 1.17435 0.81370 0.75558 0.40179 0.88426 0.85396 0.87006 -0.18595 0.08235 0.05959 1.17438 0.81401 0.76141 0.32611 0.83138 0.87774 0.89665 0.08035 -0.06880 -0.06317 1.17430 0.81381 0.75391 0.43156 0.83881 0.92378 0.86530 0.12247 -0.18287 -0.03129 1.17430 0.81381 0.75386 0.43183 0.92965 0.84333 0.85495 -0.15161 0.07515 -0.01501 1.17455 0.81382 0.80418 0.23734 0.76942 0.80010 0.91773 0.13974 0.11278 0.18415 1.17435 0.81396 0.75197 0.55135 0.81672 0.94882 0.86680 0.16521 0.11335 0.15978 1.17435 0.81396 0.75197 0.55132 0.93852 0.83859 0.85524 0.03134 0.22266 0.18451 1.17435 0.81395 0.75052 0.53998 0.88406 0.85747 0.88764 0.13338 0.22405 0.13302 1.17435 0.81395 0.75051 0.53997 0.89974 0.83802 0.89139 0.17638 0.17310 0.14095 1.17435 0.81399 0.75283 0.54453 0.82370 0.92683 0.87895 0.18607 0.13971 0.17784 1.17435 0.81399 0.75283 0.54452 0.92340 0.84050 0.86559 0.09236 0.21158 0.19964 1.17438 0.81409 0.75507 0.52310 0.82986 0.91733 0.87567 0.20949 -0.03391 0.17526 1.17438 0.81409 0.75506 0.52314 0.92694 0.83736 0.85858 -0.00223 0.17755 0.17549 1.17437 0.81414 0.75261 0.64726 0.79856 0.88598 0.95422 0.21791 0.21350 0.22937 1.17438 0.81411 0.75448 0.52766 0.82199 0.93703 0.86522 0.16119 0.11560 0.07601 1.17438 0.81411 0.75448 0.52771 0.94519 0.82871 0.85036 0.14627 0.11586 0.09064 0.50707 0.22880 0.50705 0.22886 0.51058 0.20073 0.51058 0.20066 0.51653 0.25739 0.51653 0.25738 0.51956 0.22947 0.51955 0.22948 0.51864 0.24537 0.51864 0.24539 0.51784 0.24486 0.51247 0.22863 0.51911 0.24696 0.51910 0.24696 -1.4549 2.5292 -3.5741 4.6139 -115.3222 -121.8656 -113.1827 7.5794 -3.2164 4.8874 1.4679 -5.0754 3.6075 7.5794 -3.2164 4.8874 -53.8391 50.5154 -9.5982 -0.4928 7.0086 3.0264 4.9974 -2.2263 -24.5270 42.9870 -2748.0530 -2826.0815 -1069.4942 3.4594 -39.8961 98.3397 10.7910 -25.1291 -53.3950 -986.6475 -622.4838 -631.2981 14.0207 -68.5527 8.5353 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 0 260.20209999999986 AuxInfo=1/0/N:19,20,21,17,18,15,16,11,12,13,14,4,7,8,9,5,6,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s1s2s7;s5;s6;s8;s9s13;s8;s9;s11;s12;s7;s15s17;s16s18;s4;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321508 0.000000 1.497537 3.595097 0.000000 2.442980 3.671721 1.583255 0.000000 2.446030 4.521978 1.537501 2.592442 0.000000 2.446267 4.528467 1.537550 2.591814 2.549549 0.000000 2.360423 2.485485 2.457232 1.513078 3.540044 3.545869 0.000000 3.795515 5.830266 2.571334 3.168444 1.432030 3.191758 4.427390 0.000000 3.795504 5.835551 2.571162 3.166078 3.192935 1.432059 4.431393 3.192849 0.000000 1.415601 1.243624 2.421025 2.453643 3.461312 3.466750 1.494688 4.698632 4.702563 0.000000 2.708864 4.475593 2.562199 3.650833 1.414416 3.619285 4.175763 2.459698 4.467230 3.700609 0.000000 2.709485 4.487979 2.562395 3.651356 3.618275 1.414439 4.185896 4.464707 2.459835 3.710519 4.351738 0.000000 4.500842 6.515733 3.037804 3.244804 2.565562 3.175847 4.724973 1.468961 2.558942 5.295288 3.834985 4.548085 0.000000 4.500790 6.517547 3.037651 3.243309 3.176473 2.565689 4.726117 2.559026 1.469280 5.296538 4.549429 3.835133 1.374974 0.000000 4.886083 6.809435 3.865831 4.437164 2.455377 4.542757 5.569921 1.426782 4.509714 5.772724 2.809589 5.728828 2.472413 3.741112 0.000000 4.886042 6.817564 3.865599 4.434152 4.544163 2.455395 5.575664 4.509643 1.426750 5.778473 5.732223 2.809886 3.740916 2.472800 5.732040 0.000000 4.112173 5.715247 3.864852 4.803766 2.459782 4.841792 5.390041 2.848906 5.468805 5.013497 1.411613 5.627567 4.313115 5.290550 2.435958 6.712306 0.000000 4.112661 5.729604 3.864893 4.803362 4.841259 2.459672 5.401040 5.466286 2.848849 5.024107 5.628594 1.411657 5.289012 4.313194 6.708820 2.436111 6.820857 0.000000 3.641865 3.010358 3.793280 2.593288 4.797002 4.805000 1.356010 5.556019 5.562419 2.487084 5.377067 5.391288 5.743787 5.745865 6.622720 6.632409 6.494165 6.510957 0.000000 5.024374 6.773547 4.378431 5.123276 2.845551 5.224548 5.986248 2.473022 5.492725 5.914855 2.446235 6.224419 3.781861 4.966260 1.406436 6.720215 1.414410 7.304530 7.042752 0.000000 5.024364 6.785271 4.378163 5.121079 5.225099 2.845355 5.994872 5.491408 2.472901 5.923193 6.227033 2.446269 4.965333 3.782104 6.718476 1.406528 7.306758 1.414365 7.056875 7.531598 0.000000 3.199279 4.379980 2.222580 1.102306 2.583561 3.344820 2.177148 2.783611 3.658960 3.212284 3.619432 4.562225 2.886642 3.279878 3.864624 5.005999 4.520201 5.701862 2.966944 4.615982 5.884302 0.000000 3.193142 4.375064 2.221532 1.102377 3.349396 2.580420 2.176955 3.669760 2.782885 3.207845 4.564169 3.613726 3.292872 2.893938 5.017960 3.860878 5.706687 4.513574 2.969751 5.893577 4.609745 1.779357 0.000000 2.264254 3.734421 2.743206 3.874362 2.163020 3.797604 4.034533 3.443426 4.905614 3.197791 1.092724 4.221219 4.720304 5.247873 3.902169 6.094492 2.177700 5.550245 5.212349 3.438527 6.372613 4.065575 4.825892 0.000000 2.265683 3.749122 2.743943 3.876322 3.796304 2.163317 4.045775 4.903089 3.443707 3.209592 4.220286 1.092711 5.246724 4.720604 6.090824 3.902441 5.548083 2.177585 5.227541 6.369241 3.438420 4.828233 4.059629 3.819331 0.000000 5.519665 7.441750 4.070169 4.051543 3.479465 4.255894 5.512350 2.173489 3.499520 6.221005 4.626308 5.626032 1.099123 2.108801 2.634339 4.521581 4.854166 6.295040 6.393686 4.036955 5.834327 3.474470 4.043595 5.589992 6.343881 0.000000 5.519400 7.444281 4.069823 4.049417 4.256356 3.479719 5.513920 3.499668 2.173656 6.222658 5.627216 4.626950 2.109061 1.099043 4.521929 2.634771 6.296546 4.854854 6.396804 5.835318 4.037648 4.028276 3.481543 6.344847 5.590739 2.356122 0.000000 5.881365 7.807087 4.740229 5.143291 3.445108 5.271222 6.374343 2.176041 4.967607 6.728878 3.906187 6.512913 2.646781 3.949030 1.096679 6.083053 3.430984 7.372100 7.350357 2.171303 7.193248 4.467282 5.580331 4.998794 6.987090 2.356387 4.502397 0.000000 5.881174 7.814133 4.739893 5.139547 5.273093 3.445123 6.378717 4.968303 2.176012 6.733577 6.516959 3.906490 3.949310 2.647210 6.084170 1.096687 7.376684 3.431186 7.358423 7.196245 2.171542 5.566000 4.464673 6.991224 4.999075 4.502418 2.356641 6.246924 0.000000 4.703399 6.032714 4.733678 5.690256 3.447212 5.725579 6.079983 3.944193 6.460798 5.528636 2.174334 6.355143 5.407941 6.365975 3.431969 7.667289 1.095345 7.556732 7.128183 2.182756 8.155586 5.443159 6.647715 2.506493 6.129478 5.928865 7.380922 4.340767 8.371632 0.000000 4.704291 6.049837 4.733971 5.690430 5.724939 3.447236 6.092516 6.458014 3.944139 5.540911 6.356029 2.174509 6.364289 5.407995 7.663238 3.431986 7.556336 1.095345 7.147553 8.152735 2.182532 6.644434 5.435742 6.131762 2.506520 7.379216 5.929547 8.366348 4.340805 8.195660 0.000000 4.510798 4.104386 4.361495 2.909496 5.286674 5.294152 2.150809 5.798539 5.804536 3.499459 6.015073 6.028437 5.777997 5.779889 6.838493 6.847685 7.042325 7.058389 1.095152 7.403008 7.416604 3.032627 3.038626 6.008605 6.022687 6.275701 6.278656 7.432309 7.439850 7.748785 7.767337 0.000000 4.057300 2.735045 4.545903 3.559592 5.547277 5.556739 2.124463 6.445371 6.453415 2.697696 5.926050 5.943239 6.751564 6.754328 7.463484 7.476004 7.043653 7.064633 1.096108 7.737076 7.755123 3.977134 3.978591 5.582619 5.601012 7.434314 7.438510 8.251352 8.262254 7.549573 7.574153 1.878033 0.000000 6.080867 7.742979 5.472781 6.166809 3.940814 6.296430 7.003893 3.462428 6.496315 6.937122 3.441431 7.279539 4.644908 5.881298 2.173958 7.679013 2.183610 8.323146 8.002920 1.095345 8.511803 5.584372 6.931907 4.348147 7.416893 4.711107 6.670463 2.502220 8.086164 2.521552 9.157570 8.326371 8.675550 0.000000 6.080815 7.755600 5.472475 6.164199 6.297219 3.940621 7.012744 6.495178 3.462269 6.945797 7.282671 3.441490 5.880436 4.645144 7.677497 2.173909 8.326040 2.183621 8.017982 8.512257 1.095356 6.921691 5.577493 7.420850 4.348022 6.669464 4.711769 8.083217 2.502341 9.161267 2.521295 8.340930 8.695205 9.460789 0.000000 0.3581523 0.3370396 0.2280635 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10925 LenP2D= 36031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.16D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -881.352009900906 -881.352738553800 -0.000728652893 -881.539762633214 -0.187024079414 -881.126893166605 0.412869466608 -881.648279116708 -0.521385950103 -881.678219930960 -0.029940814252 -881.680832333779 -0.002612402819 -881.680930324489 -0.000097990710 -881.680939286436 -0.000008961947 -881.680942218638 -0.000002932202 -881.680928805125 0.000013413513 -881.680929432270 -0.000000627145 -881.680929321666 0.000000110604 -881.680929487162 -0.000000165496 -881.680929493782 -0.000000006620 -881.680929493989 -0.000000000207 -881.680929494166 -0.000000000177 -881.680929494188 -0.000000000023 -881.680929494192 -0.000000000004 -881.680929494 19 8.782997266855e+02 -5.241643950551e+03 1.887152870937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.72387581e-01 9.95066506e-01 -1.40616736e+00 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 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 -0.006108411 0.008951520 -0.000064196 0.035935959 -0.056007439 0.031222646 0.001766658 -0.002688182 0.001682767 -0.003869231 0.007852154 -0.019657842 -0.000716552 -0.003268076 0.005506660 0.002679445 -0.000914034 0.005650115 -0.009691388 0.011885704 0.019232933 -0.005642855 0.001721513 -0.009426797 0.001293974 0.006437634 -0.008770842 -0.019660161 0.031984696 -0.027809274 0.002649466 -0.009714381 0.008094284 0.007252297 -0.006556379 0.008561389 0.021802448 0.014608800 -0.002303790 -0.020958657 -0.014571692 -0.005788423 0.002283642 0.004607893 -0.003360030 -0.004780299 -0.000226418 -0.003971754 0.005765157 0.002182278 0.007197872 -0.004827773 -0.005101500 0.006393403 0.013915095 -0.018655417 -0.014502175 0.003951143 0.010957513 0.002463108 -0.011782164 0.000096333 0.001298630 -0.001230534 -0.001653524 0.002601414 0.001665385 0.000353373 0.002930651 -0.000771258 0.001356928 -0.001540379 -0.000871496 0.001285688 -0.001531426 -0.003483066 0.002769958 -0.001848903 -0.001167203 0.004375060 -0.001655703 -0.001705615 0.003126638 -0.003224668 -0.001944811 0.002938143 -0.003244818 0.002983629 0.000312214 0.003254845 -0.001710160 -0.002898745 0.002877049 -0.002699250 0.004977868 -0.009044137 0.002695895 -0.004734584 0.007180228 0.001478203 0.004153167 0.001029723 -0.004497511 0.000055295 0.000567442 0.056007439 0.010917642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.695299950979 -881.695332414847 -0.000032463868 -881.695331507689 0.000000907158 -881.695332621687 -0.000001113999 -881.695332653143 -0.000000031455 -881.695332668163 -0.000000015021 -881.695332669837 -0.000000001673 -881.695332669870 -0.000000000033 -881.695332669898 -0.000000000029 -881.695332670 9 8.772433625763e+02 -5.196518226106e+03 1.865192921600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808242 -18.762035 -10.030406 -9.994452 -9.940714 -9.928346 -9.928320 -9.928002 -9.927991 -9.922799 -9.921524 -9.919252 -9.918807 -9.914398 -9.914382 -9.912879 -9.912873 -9.912464 -9.912457 -9.908231 -9.908213 -1.009260 -0.943553 -0.804229 -0.785484 -0.756382 -0.735829 -0.725632 -0.695908 -0.684519 -0.666018 -0.651444 -0.617830 -0.584656 -0.569890 -0.559225 -0.547875 -0.528390 -0.512574 -0.490913 -0.468348 -0.455797 -0.440438 -0.434287 -0.426532 -0.426222 -0.408633 -0.401155 -0.399729 -0.392793 -0.383866 -0.375308 -0.370802 -0.370004 -0.367331 -0.348600 -0.347598 -0.338972 -0.332475 -0.324593 -0.310801 -0.309471 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0.718682 0.735933 0.757338 0.774686 0.783587 0.809072 0.818919 0.823735 0.847410 0.860740 0.872341 0.910596 0.912866 0.921679 0.935515 0.942716 0.959423 0.965690 0.975491 0.980598 1.000726 1.005176 1.014131 1.026647 1.039669 1.118260 1.121492 1.122439 1.161452 1.173090 1.178585 1.188267 1.200137 1.200622 1.213168 1.255946 1.275607 1.297507 1.313084 1.336760 1.400899 1.421208 1.476035 1.499444 1.681907 1.823494 22.254784 22.362256 22.415217 22.498182 22.515129 22.566690 22.572729 22.574612 22.588439 22.637591 22.671675 22.675167 22.679637 22.688279 22.704208 22.717897 22.743359 22.776674 22.791777 41.533668 41.573976 29.114931 29.116931 15.956032 15.958802 15.954784 15.952157 15.955018 15.953485 15.954222 15.954631 15.955311 15.953399 15.955437 15.954238 15.954495 15.955013 15.955681 15.955820 15.955845 15.953825 15.954061 2.449319 2.712441 1.514077 1.495399 1.607574 1.536250 1.661650 1.609508 1.627319 1.620606 1.600553 1.715245 1.539011 1.566473 1.460348 1.493035 1.604683 1.272715 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2.271563 2.303204 1.486031 1.942058 1.833310 2.355769 2.189449 1.904236 1.949991 2.538258 2.388086 1.690349 2.776954 1.858240 2.634576 2.389944 2.290799 2.235054 2.706919 2.337810 2.226140 2.829330 2.188850 2.587936 2.662821 2.079616 2.597070 2.605356 2.532337 2.612440 2.721074 2.777313 2.825208 2.689618 2.970239 2.885134 2.975777 2.940917 2.859189 2.881443 3.036170 2.933626 3.043714 2.890892 2.914901 2.958936 2.794546 2.733158 2.872094 2.632123 3.025414 2.561081 2.729154 2.756925 2.760952 2.761609 2.665136 3.111989 3.477704 2.888680 2.832793 2.982701 2.829841 2.964881 2.941460 5.108051 5.422218 57.413061 57.408147 57.406230 57.407962 57.391996 57.405182 57.401150 57.404680 57.409380 57.408005 57.411201 57.385884 57.402636 57.386047 57.397604 57.406247 57.392318 57.384239 57.386865 105.845353 105.840226 8.772433625763D+02 PT3154.600S Sat Oct 7 13:05:43 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 35 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 -0.303148 -0.158651 0.021122 -0.608186 0.289783 0.290317 0.369938 0.290219 0.289740 0.046184 -0.362311 -0.362437 -0.398434 -0.398373 -0.418804 -0.418761 -0.240342 -0.240358 -0.687919 -0.247664 -0.247700 0.264123 0.264088 0.288690 0.288751 0.226079 0.226082 0.250978 0.250968 0.235986 0.235969 0.237299 0.258903 0.233933 0.233936 0.00000 -9.92835 -9.92832 -9.92800 -9.92799 -9.92280 -9.92152 -9.91925 -9.91881 -9.91440 -9.91438 -9.91288 -9.91287 -9.91246 -9.91246 -9.90823 -9.90821 -1.00926 -0.94355 -0.80423 -0.78548 -0.75638 -0.73583 -0.72563 -0.69591 -0.68452 -0.66602 -0.65144 -0.61783 -0.58466 -0.56989 -0.55923 -0.54788 -0.52839 -0.51257 -0.49091 -0.46835 -0.45580 -0.44044 -0.43429 -0.42653 -0.42622 -0.40863 -0.40116 -0.39973 -0.39279 -0.38387 -0.37531 -0.37080 -0.37000 -0.36733 -0.34860 -0.34760 -0.33897 -0.33248 -0.32459 -0.31080 -0.30947 -0.30191 -0.29746 -0.28048 -0.25938 -0.25014 -0.24074 -0.23547 -0.23122 -0.22526 -0.19975 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80824 -18.76203 -10.03041 -9.99445 -9.94071 -9.92835 -9.92832 -9.92800 -9.92799 -9.92280 -9.92152 -9.91925 -9.91881 -9.91440 -9.91438 -9.91288 -9.91287 -9.91246 -9.91246 -9.90823 -9.90821 -1.00926 -0.94355 -0.80423 -0.78548 -0.75638 -0.73583 -0.72563 -0.69591 -0.68452 -0.66602 -0.65144 -0.61783 -0.58466 -0.56989 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85921 0.94624 0.94461 1.16892 1.06407 1.17410 0.37501 0.26198 0.37399 1.13254 0.85913 0.98048 0.84716 1.05485 1.07311 1.24506 0.33927 0.29147 0.37264 1.17448 0.81365 0.73089 0.69954 0.88109 0.81751 0.80373 0.05797 0.01196 0.01895 1.17423 0.81403 0.72026 0.72811 0.92270 0.89306 0.87307 0.19098 0.13178 0.13959 1.17439 0.81374 0.75370 0.43191 0.82884 0.88029 0.87389 0.10885 -0.18554 0.03109 1.17439 0.81374 0.75368 0.43207 0.87524 0.84728 0.86049 -0.19407 0.09523 0.05386 1.17442 0.81405 0.76142 0.35212 0.82417 0.86860 0.89036 0.09277 -0.05047 -0.06554 1.17435 0.81385 0.75297 0.45300 0.84719 0.90852 0.85119 0.09195 -0.20654 -0.03122 1.17435 0.81385 0.75291 0.45327 0.91916 0.84519 0.84245 -0.17613 0.05335 -0.02331 1.17463 0.81387 0.80346 0.26141 0.75631 0.78884 0.90143 0.13998 0.10371 0.17955 1.17437 0.81398 0.75215 0.56375 0.81785 0.93678 0.86456 0.15120 0.11831 0.16915 1.17437 0.81399 0.75215 0.56372 0.93175 0.83121 0.85620 0.03475 0.21165 0.19290 1.17439 0.81398 0.74911 0.56925 0.87808 0.86963 0.86124 0.13459 0.22701 0.13934 1.17439 0.81398 0.74913 0.56935 0.89929 0.84481 0.86469 0.19260 0.15948 0.14900 1.17439 0.81401 0.75306 0.56045 0.82867 0.90942 0.87092 0.17952 0.13836 0.19084 1.17439 0.81401 0.75304 0.56056 0.91398 0.83479 0.86023 0.09030 0.21067 0.20797 1.17441 0.81412 0.75527 0.53533 0.83463 0.89990 0.86865 0.20231 -0.01728 0.16857 1.17441 0.81412 0.75527 0.53529 0.91742 0.83106 0.85473 -0.00127 0.18884 0.16580 1.17443 0.81417 0.75383 0.65987 0.78756 0.87433 0.94652 0.21450 0.20449 0.22794 1.17441 0.81413 0.75376 0.54094 0.83037 0.92208 0.85625 0.16287 0.11675 0.07788 1.17441 0.81413 0.75377 0.54087 0.94034 0.82315 0.84517 0.14039 0.12744 0.08962 0.50873 0.22538 0.50870 0.22579 0.51123 0.20335 0.51123 0.20325 0.51588 0.26789 0.51592 0.26785 0.51637 0.24265 0.51636 0.24260 0.51538 0.25204 0.51538 0.25210 0.51191 0.25326 0.50699 0.23577 0.51577 0.25219 0.51577 0.25223 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 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 -0.300540 -0.195703 -0.009765 -0.587818 0.288829 0.288070 0.338092 0.344739 0.344913 0.076810 -0.362103 -0.362677 -0.416611 -0.416710 -0.419639 -0.419936 -0.235906 -0.235674 -0.657641 -0.249436 -0.249297 0.265890 0.265504 0.285414 0.285520 0.216229 0.216229 0.240981 0.241041 0.232576 0.232515 0.234832 0.257239 0.232032 0.232000 0.00000 -6.45323878e-01 1.09621238e+00 -1.37877607e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6402 2.7863 -3.5045 4.7682 -114.4860 -122.2432 -114.6800 9.4239 -2.2268 3.8531 2.6504 -5.1068 2.4564 9.4239 -2.2268 3.8531 -58.4293 57.9470 -7.9724 -1.6763 9.1528 0.3158 4.1613 -1.5433 -28.8158 45.4945 -2912.6390 -2932.2941 -1042.4419 -16.2892 -40.3606 58.4412 9.6306 -54.2874 -30.1675 -1015.0168 -649.6121 -642.8695 20.2927 -78.9140 -18.2967 0 -881.6953327 6.927E-9 1.887E-5 1.9704968,-3.7967945,1.8262977,7.006451,-1.6555464,2.8646808 C01 [X(C19H14O2)] -0.6453239 1.0962124 -1.3787761 @ -0.000048936 0.000028911 0.000013339 0.000032945 -0.000039700 0.000022357 -0.000012468 -0.000001354 0.000069061 0.000044900 0.000009777 -0.000098250 0.000001650 -0.000004992 -0.000003381 0.000019707 0.000012123 0.000009989 -0.000024094 0.000015574 0.000023064 0.000018954 0.000015851 0.000006268 -0.000018258 -0.000019156 0.000013010 -0.000009061 0.000020730 -0.000035682 -0.000000915 -0.000011080 -0.000010228 0.000016619 -0.000003500 0.000005564 0.000002476 0.000013099 -0.000009437 -0.000020172 -0.000000692 -0.000013593 -0.000009621 -0.000023980 -0.000020835 0.000025104 -0.000001061 -0.000006437 -0.000003481 0.000020412 -0.000010596 -0.000009432 0.000011198 0.000002892 0.000015018 -0.000003375 0.000020019 0.000012166 0.000011852 0.000008722 -0.000012230 -0.000009301 0.000022141 -0.000016184 -0.000012113 0.000001938 -0.000015008 -0.000017468 0.000025539 0.000000385 0.000006997 0.000000498 0.000004744 0.000007104 0.000005217 -0.000001995 -0.000007040 -0.000008754 0.000000107 -0.000009339 -0.000003525 -0.000007157 0.000002433 -0.000013732 -0.000002805 0.000000460 0.000000639 0.000012489 0.000002161 -0.000011135 0.000004073 -0.000007787 0.000005844 0.000001559 -0.000006345 -0.000010675 0.000002372 -0.000007754 -0.000000060 -0.000003634 0.000005133 -0.000010315 0.000000184 0.000002222 0.000010534 260.20209999999986 AuxInfo=1/0/N:19,20,21,17,18,15,16,11,12,13,14,4,7,8,9,5,6,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s1s2s7;s5;s6;s8;s9s13;s8;s9;s11;s12;s7;s15s17;s16s18;s4;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000179616 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:19,20,21,17,18,15,16,11,12,13,14,4,7,8,9,5,6,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s1s2s7;s5;s6;s8;s9s13;s8;s9;s11;s12;s7;s15s17;s16s18;s4;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31616.inp" -scrdir="/scratch/" chk=000179616-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 000179616 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 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 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 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 (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| 0.000237 0.000071 0.016479 0.005641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.211985e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.3865953852 238 560 238 72 72 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 35 35 35 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 0 260.20209999999986 AuxInfo=1/0/N:19,20,21,17,18,15,16,11,12,13,14,4,7,8,9,5,6,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s1s2s7;s5;s6;s8;s9s13;s8;s9;s11;s12;s7;s15s17;s16s18;s4;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321508 0.000000 1.497538 3.595097 0.000000 2.442980 3.671721 1.583255 0.000000 2.446030 4.521978 1.537501 2.592442 0.000000 2.446268 4.528467 1.537551 2.591813 2.549550 0.000000 2.360424 2.485485 2.457233 1.513079 3.540044 3.545869 0.000000 3.795516 5.830265 2.571334 3.168444 1.432030 3.191758 4.427390 0.000000 3.795505 5.835551 2.571162 3.166078 3.192935 1.432059 4.431393 3.192850 0.000000 1.415601 1.243623 2.421026 2.453644 3.461312 3.466751 1.494689 4.698632 4.702563 0.000000 2.708864 4.475592 2.562198 3.650832 1.414415 3.619286 4.175763 2.459697 4.467230 3.700608 0.000000 2.709485 4.487979 2.562395 3.651355 3.618275 1.414439 4.185896 4.464707 2.459836 3.710519 4.351737 0.000000 4.500842 6.515732 3.037804 3.244803 2.565562 3.175847 4.724972 1.468961 2.558942 5.295288 3.834985 4.548085 0.000000 4.500790 6.517546 3.037650 3.243308 3.176473 2.565688 4.726116 2.559026 1.469280 5.296538 4.549428 3.835133 1.374974 0.000000 4.886083 6.809435 3.865831 4.437163 2.455377 4.542757 5.569920 1.426781 4.509714 5.772724 2.809589 5.728828 2.472412 3.741112 0.000000 4.886043 6.817564 3.865599 4.434152 4.544164 2.455395 5.575664 4.509644 1.426750 5.778473 5.732223 2.809887 3.740916 2.472801 5.732040 0.000000 4.112173 5.715247 3.864852 4.803765 2.459782 4.841792 5.390041 2.848906 5.468806 5.013497 1.411614 5.627567 4.313115 5.290550 2.435958 6.712306 0.000000 4.112661 5.729603 3.864893 4.803361 4.841259 2.459671 5.401040 5.466286 2.848848 5.024107 5.628594 1.411657 5.289011 4.313193 6.708820 2.436111 6.820857 0.000000 3.641865 3.010357 3.793281 2.593289 4.797003 4.805000 1.356010 5.556019 5.562419 2.487085 5.377067 5.391288 5.743787 5.745865 6.622720 6.632409 6.494165 6.510956 0.000000 5.024374 6.773547 4.378431 5.123276 2.845551 5.224548 5.986249 2.473022 5.492725 5.914855 2.446236 6.224420 3.781861 4.966259 1.406436 6.720215 1.414411 7.304530 7.042753 0.000000 5.024365 6.785271 4.378163 5.121079 5.225100 2.845355 5.994872 5.491409 2.472901 5.923193 6.227033 2.446270 4.965333 3.782104 6.718477 1.406528 7.306758 1.414365 7.056876 7.531599 0.000000 3.199279 4.379980 2.222581 1.102306 2.583562 3.344821 2.177148 2.783612 3.658961 3.212284 3.619431 4.562225 2.886642 3.279878 3.864624 5.006000 4.520201 5.701862 2.966944 4.615982 5.884303 0.000000 3.193142 4.375064 2.221532 1.102377 3.349396 2.580420 2.176954 3.669761 2.782885 3.207845 4.564169 3.613726 3.292872 2.893938 5.017959 3.860879 5.706686 4.513574 2.969751 5.893577 4.609745 1.779357 0.000000 2.264255 3.734421 2.743206 3.874362 2.163020 3.797605 4.034534 3.443426 4.905615 3.197792 1.092724 4.221220 4.720304 5.247872 3.902169 6.094492 2.177700 5.550245 5.212350 3.438527 6.372614 4.065576 4.825892 0.000000 2.265683 3.749122 2.743943 3.876321 3.796304 2.163317 4.045775 4.903089 3.443707 3.209592 4.220286 1.092711 5.246724 4.720603 6.090824 3.902441 5.548083 2.177585 5.227541 6.369242 3.438420 4.828234 4.059629 3.819332 0.000000 5.519665 7.441750 4.070169 4.051543 3.479466 4.255894 5.512349 2.173490 3.499520 6.221006 4.626308 5.626032 1.099124 2.108801 2.634339 4.521581 4.854166 6.295040 6.393686 4.036955 5.834328 3.474470 4.043596 5.589993 6.343881 0.000000 5.519400 7.444280 4.069823 4.049416 4.256357 3.479719 5.513919 3.499669 2.173655 6.222658 5.627216 4.626950 2.109061 1.099044 4.521929 2.634772 6.296547 4.854854 6.396804 5.835318 4.037648 4.028276 3.481544 6.344848 5.590739 2.356122 0.000000 5.881365 7.807087 4.740228 5.143291 3.445108 5.271223 6.374344 2.176041 4.967607 6.728878 3.906187 6.512913 2.646781 3.949030 1.096679 6.083052 3.430984 7.372099 7.350358 2.171303 7.193248 4.467283 5.580331 4.998794 6.987090 2.356387 4.502397 0.000000 5.881175 7.814133 4.739892 5.139547 5.273093 3.445122 6.378717 4.968304 2.176011 6.733577 6.516959 3.906491 3.949310 2.647210 6.084170 1.096687 7.376685 3.431186 7.358423 7.196245 2.171543 5.566001 4.464673 6.991225 4.999075 4.502418 2.356641 6.246924 0.000000 4.703398 6.032714 4.733678 5.690255 3.447212 5.725579 6.079983 3.944193 6.460798 5.528635 2.174334 6.355143 5.407941 6.365975 3.431969 7.667289 1.095344 7.556731 7.128182 2.182756 8.155586 5.443159 6.647714 2.506493 6.129477 5.928865 7.380922 4.340767 8.371632 0.000000 4.704291 6.049837 4.733971 5.690430 5.724940 3.447236 6.092516 6.458014 3.944139 5.540911 6.356029 2.174510 6.364289 5.407994 7.663238 3.431986 7.556337 1.095345 7.147553 8.152735 2.182531 6.644435 5.435742 6.131763 2.506520 7.379216 5.929547 8.366348 4.340804 8.195660 0.000000 4.510798 4.104386 4.361496 2.909497 5.286675 5.294152 2.150809 5.798539 5.804536 3.499460 6.015073 6.028437 5.777997 5.779889 6.838493 6.847686 7.042325 7.058389 1.095152 7.403009 7.416605 3.032627 3.038626 6.008605 6.022688 6.275701 6.278656 7.432310 7.439850 7.748785 7.767337 0.000000 4.057300 2.735045 4.545903 3.559593 5.547277 5.556739 2.124464 6.445371 6.453415 2.697697 5.926049 5.943238 6.751564 6.754328 7.463484 7.476005 7.043653 7.064633 1.096107 7.737077 7.755123 3.977134 3.978591 5.582620 5.601012 7.434314 7.438510 8.251352 8.262254 7.549573 7.574153 1.878033 0.000000 6.080867 7.742979 5.472781 6.166809 3.940814 6.296430 7.003893 3.462427 6.496316 6.937122 3.441431 7.279539 4.644907 5.881297 2.173958 7.679013 2.183610 8.323145 8.002920 1.095344 8.511803 5.584371 6.931907 4.348147 7.416893 4.711107 6.670463 2.502220 8.086163 2.521552 9.157570 8.326372 8.675550 0.000000 6.080816 7.755600 5.472475 6.164199 6.297219 3.940621 7.012745 6.495179 3.462269 6.945797 7.282671 3.441491 5.880436 4.645145 7.677498 2.173909 8.326041 2.183622 8.017983 8.512257 1.095356 6.921691 5.577493 7.420851 4.348022 6.669464 4.711769 8.083217 2.502341 9.161267 2.521295 8.340931 8.695205 9.460789 0.000000 C19H14O2 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 0 260.20209999999986 AuxInfo=1/0/N:19,20,21,17,18,15,16,11,12,13,14,4,7,8,9,5,6,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s1s2s7;s5;s6;s8;s9s13;s8;s9;s11;s12;s7;s15s17;s16s18;s4;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3581523 0.3370396 0.2280635 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= 11935 NPrTT= 61908 LenC2= 10925 LenP2D= 36031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.16D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -881.382260927463 -881.326583163564 0.055677763899 -881.545599089378 -0.219015925814 -881.578462933985 -0.032863844607 -881.682005628037 -0.103542694052 -881.694183241362 -0.012177613325 -881.695235324663 -0.001052083301 -881.695511175367 -0.000275850704 -881.695538483632 -0.000027308265 -881.695409153985 0.000129329647 -881.695407710532 0.000001443453 -881.695410349153 -0.000002638621 -881.695410495091 -0.000000145938 -881.695410751739 -0.000000256648 -881.695410755106 -0.000000003367 -881.695410755567 -0.000000000461 -881.695410755723 -0.000000000156 -881.695410755772 -0.000000000049 -881.695410756 18 8.772429565781e+02 -5.196517593945e+03 1.865192631226e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295705. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 7.28D+02 2.01D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 9.52D+01 2.30D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 6.47D-01 6.72D-02. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 4.09D-04 1.87D-03. 88 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 7.86D-08 2.24D-05. 17 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 9.80D-12 2.69D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.23D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 528 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.757 -0.745 204.149 -0.380 -21.490 174.488 514.344 -1.819 379.520 -1.627 -89.634 373.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3619.700S Sat Oct 7 13:20:59 2017 -18.80825 -18.76203 -10.03041 -9.99446 -9.94071 -9.92836 -9.92833 -9.92801 -9.92799 -9.92281 -9.92152 -9.91925 -9.91881 -9.91440 -9.91438 -9.91288 -9.91288 -9.91247 -9.91246 -9.90824 -9.90822 -1.00926 -0.94355 -0.80424 -0.78550 -0.75638 -0.73583 -0.72563 -0.69591 -0.68452 -0.66602 -0.65144 -0.61783 -0.58466 -0.56989 -0.55923 -0.54788 -0.52839 -0.51258 -0.49092 -0.46836 -0.45580 -0.44044 -0.43429 -0.42654 -0.42622 -0.40864 -0.40116 -0.39973 -0.39280 -0.38386 -0.37531 -0.37080 -0.37001 -0.36733 -0.34860 -0.34760 -0.33897 -0.33248 -0.32459 -0.31080 -0.30947 -0.30191 -0.29746 -0.28048 -0.25938 -0.25014 -0.24074 -0.23547 -0.23122 -0.22526 -0.19975 -0.09630 -0.08540 -0.05019 -0.03829 -0.03711 0.01451 0.02058 0.03785 0.07464 0.08984 0.09169 0.09276 0.10807 0.10826 0.11746 0.12104 0.12225 0.12966 0.13103 0.13705 0.14209 0.14350 0.14910 0.15951 0.15983 0.18270 0.18781 0.18961 0.19526 0.20778 0.20954 0.21137 0.21596 0.23433 0.23523 0.24523 0.25027 0.25478 0.25675 0.26750 0.27288 0.27970 0.28098 0.28529 0.30333 0.31064 0.31528 0.32162 0.32444 0.32990 0.33362 0.33651 0.34098 0.35176 0.35216 0.35724 0.36308 0.36332 0.36604 0.37375 0.38057 0.38674 0.38769 0.39094 0.39620 0.41005 0.41183 0.41795 0.42130 0.42628 0.42921 0.44382 0.44435 0.45765 0.46505 0.47743 0.48515 0.49358 0.50082 0.51647 0.51868 0.52376 0.53909 0.54249 0.55071 0.55900 0.56748 0.57556 0.59071 0.60128 0.61026 0.62189 0.62345 0.62650 0.65914 0.66407 0.66719 0.68658 0.70476 0.71868 0.73588 0.75729 0.77467 0.78358 0.80904 0.81894 0.82374 0.84740 0.86075 0.87236 0.91060 0.91285 0.92168 0.93550 0.94270 0.95941 0.96569 0.97549 0.98059 1.00073 1.00517 1.01415 1.02665 1.03969 1.11825 1.12140 1.12242 1.16147 1.17312 1.17857 1.18827 1.20013 1.20059 1.21315 1.25592 1.27564 1.29753 1.31308 1.33678 1.40091 1.42118 1.47606 1.49945 1.68187 1.82344 22.25478 22.36225 22.41521 22.49818 22.51513 22.56669 22.57272 22.57461 22.58844 22.63758 22.67167 22.67516 22.67963 22.68827 22.70420 22.71789 22.74336 22.77667 22.79177 41.53367 41.57397 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 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 -0.300300 -0.195719 -0.010302 -0.587640 0.289061 0.287726 0.338105 0.344384 0.345078 0.076874 -0.361878 -0.362272 -0.416551 -0.416870 -0.419762 -0.419996 -0.235859 -0.235662 -0.657659 -0.249474 -0.249316 0.265876 0.265521 0.285369 0.285389 0.216285 0.216285 0.240998 0.241040 0.232558 0.232542 0.234843 0.257244 0.232051 0.232031 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 O O C C C C C C C C C C C C C C C C C C C -0.300300 -0.195719 -0.010302 -0.056243 0.289061 0.287726 0.338105 0.344384 0.345078 0.076874 -0.076510 -0.076882 -0.200266 -0.200585 -0.178764 -0.178956 -0.003301 -0.003120 -0.165572 -0.017424 -0.017285 0.00000 -2.41035405e-02 -1.28961014e+00 1.36234053e+00 2.60757372e+02 -7.45285806e-01 2.04149187e+02 -3.79768415e-01 -2.14903636e+01 1.74488294e+02 -23.1919 -0.0005 -0.0003 -0.0003 3.2365 7.0957 12.0373 50.6793 72.1610 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 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 -22.6775 50.6698 72.1572 100.7861 103.6116 154.6192 170.9291 226.4281 257.6692 281.7427 299.0145 315.5283 338.3135 340.6790 362.2373 383.9225 388.3991 455.8318 477.3258 510.0707 530.4487 540.9622 588.2105 590.9095 594.1435 614.2259 624.0135 656.3365 706.9669 715.4422 732.2814 748.1334 751.7193 775.6631 779.9422 782.1527 811.9530 812.5342 822.0920 875.4618 891.0656 892.9583 934.8569 959.7450 961.3190 966.4341 972.5329 983.4917 993.9154 996.4719 1000.1233 1001.3237 1042.0326 1049.0812 1078.3295 1108.2167 1108.6826 1152.1993 1165.5919 1176.7813 1177.4632 1199.5199 1225.5526 1241.9810 1244.4499 1247.5080 1282.0623 1284.7391 1296.6055 1379.4386 1384.7781 1407.9864 1419.6682 1426.5199 1446.3796 1451.2352 1477.9667 1483.6290 1566.9757 1574.3885 1604.7572 1605.7578 1628.3881 1672.6472 1686.7899 3026.4204 3085.7971 3086.6225 3100.1434 3112.7047 3121.8504 3122.6514 3138.7527 3138.9033 3159.1614 3159.4133 3180.2402 3180.9348 3210.4528 4.3178 5.1369 7.4559 3.9949 4.3346 3.3979 3.9746 5.2561 3.8718 3.0882 4.9032 5.8737 3.2254 5.9675 8.1089 5.3440 3.4002 3.0907 4.1395 4.7610 4.1977 4.7698 3.2773 5.4413 1.8157 4.7996 4.2486 6.2404 5.1304 3.7975 2.5184 2.6287 2.1922 2.4870 1.7843 1.8935 2.8961 1.7159 4.7001 2.1421 1.5013 2.0129 2.0987 4.4228 1.3959 1.4640 1.5063 1.3361 2.1691 1.4806 1.8542 2.1522 2.6627 2.1672 4.2161 2.0597 2.5948 1.2634 1.9024 1.0653 1.0724 2.6153 2.0221 1.8977 1.9808 1.7476 1.7279 1.8788 1.4139 9.1312 5.4721 1.6325 1.2083 2.0879 1.0865 2.1241 2.4494 2.9041 7.0430 6.7854 6.1555 6.2634 7.0825 6.7865 11.6243 1.0604 1.1020 1.0851 1.0619 1.0944 1.0873 1.0872 1.0899 1.0899 1.0970 1.0970 1.0953 1.0952 1.1158 0.0013 0.0078 0.0229 0.0239 0.0274 0.0479 0.0684 0.1588 0.1515 0.1444 0.2583 0.3445 0.2175 0.4081 0.6269 0.4641 0.3022 0.3784 0.5557 0.7298 0.6959 0.8224 0.6681 1.1194 0.3776 1.0669 0.9747 1.5839 1.5108 1.1452 0.7957 0.8669 0.7298 0.8816 0.6395 0.6825 1.1249 0.6675 1.8715 0.9673 0.7023 0.9457 1.0807 2.4003 0.7601 0.8057 0.8394 0.7615 1.2625 0.8662 1.0927 1.2714 1.7035 1.4053 2.8884 1.4904 1.8791 0.9882 1.5228 0.8692 0.8760 2.2171 1.7895 1.7247 1.8074 1.6024 1.6734 1.8271 1.4005 10.2372 6.1825 1.9068 1.4349 2.5034 1.3392 2.6358 3.1524 3.7663 10.1891 9.9094 9.3396 9.5153 11.0650 11.1867 19.4867 5.7222 6.1824 6.0909 6.0128 6.2476 6.2432 6.2461 6.3264 6.3272 6.4506 6.4514 6.5267 6.5289 6.7762 0.0046 0.6937 3.8488 0.0022 0.2693 1.6816 0.8045 1.1449 0.4282 0.5871 5.1554 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