Gaussian 09 GINC-KIMIK2120 CBGUSER 000145762 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.23479999999984 0 1 AuxInfo=1/0/N:23,22,21,19,18,17,20,15,14,13,12,9,8,11,10,5,4,7,3,2,16,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:37OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s2s5;s3s4;s6;s7;s4;s5;s10s12;s11s13;s1s6;s7;s10;s11;s16;s18s20;s17;s19s22;s8;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13378.inp" -scrdir="/scratch/" chk=000145762.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145762 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 R40 R41 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 16 37 4 6 8 5 7 9 9 12 8 13 10 16 11 17 24 25 14 18 15 19 14 26 15 27 28 29 20 22 30 21 31 23 32 21 33 34 23 35 36 1.3652 0.972 1.4108 1.4415 1.4147 1.4109 1.4414 1.4148 1.4091 1.3985 1.4092 1.3985 1.419 1.4178 1.419 1.4176 1.0825 1.0891 1.3963 1.4054 1.3962 1.4055 1.3909 1.0886 1.3909 1.0886 1.0884 1.0884 1.3977 1.3977 1.087 1.3912 1.0886 1.3912 1.0887 1.386 1.0872 1.0856 1.3862 1.086 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 6 5 5 7 2 2 9 3 3 8 2 2 10 3 3 11 2 2 5 3 3 4 6 6 14 7 7 15 4 4 14 5 5 15 10 10 12 11 11 13 1 1 6 7 7 22 10 10 21 11 11 23 16 16 21 18 18 20 17 17 23 19 19 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 37 6 8 8 7 9 9 9 12 12 8 13 13 10 16 16 11 17 17 5 24 24 4 25 25 14 18 18 15 19 19 14 26 26 15 27 27 12 28 28 13 29 29 6 20 20 22 30 30 21 31 31 23 32 32 21 33 33 20 34 34 23 35 35 22 36 36 110.7995 119.3884 116.2354 124.3762 119.3851 116.2357 124.3791 120.5267 119.8139 119.6594 120.5147 119.8231 119.6622 119.1809 124.2334 116.5857 119.1717 124.2322 116.5961 123.2463 121.7432 115.0105 123.2411 119.4614 117.2975 119.8382 120.6645 119.4972 119.8509 120.6557 119.4934 121.0243 120.6414 118.3343 121.0101 120.7154 118.2744 120.7542 120.754 118.4917 120.7591 120.7577 118.4833 124.4325 113.373 122.1944 122.2012 121.1401 116.6587 121.01 120.5449 118.445 121.0099 120.5422 118.4478 119.995 121.4057 118.5993 119.5503 120.1516 120.2981 119.9825 119.913 120.1045 119.5546 120.1779 120.2675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 37 37 6 6 8 8 4 4 8 8 4 4 6 6 7 7 9 9 5 5 9 9 5 5 7 7 2 2 12 12 2 2 9 9 3 3 13 13 3 3 8 8 2 2 16 16 2 2 10 10 3 3 17 17 3 3 11 11 6 6 18 18 6 6 14 14 7 7 19 19 7 7 15 15 4 4 26 26 5 5 27 27 1 1 6 6 7 7 30 30 10 10 31 31 11 11 32 32 16 16 33 33 17 17 35 35 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 16 16 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 23 6 20 9 12 9 12 10 16 10 16 5 24 5 24 8 13 8 13 11 17 11 17 4 25 4 25 3 25 3 25 14 26 14 26 2 24 2 24 15 27 15 27 14 18 14 18 1 20 1 20 15 19 15 19 22 30 22 30 12 28 12 28 21 31 21 31 13 29 13 29 23 32 23 32 10 28 10 28 11 29 11 29 21 33 21 33 23 35 23 35 20 34 20 34 22 36 22 36 18 34 18 34 19 36 19 36 -179.9957 -0.0223 -179.9814 0.0045 0.0135 179.9993 -0.0041 179.9961 -179.9985 0.0016 -0.0091 179.9785 179.9856 -0.0269 -179.9952 0.0048 0.0223 -179.9777 0.0002 179.9658 179.9812 -0.0533 -0.0181 179.9858 -179.9996 0.0043 0.0 179.9962 -179.9858 0.0103 -0.0003 -179.9968 179.9857 -0.0108 -0.0094 -179.9977 179.9906 0.0023 -0.0003 179.9912 179.9997 -0.0088 -0.0005 179.9947 179.9994 -0.0054 -0.0233 -179.9944 179.9768 0.0057 -0.0098 179.9855 -179.978 0.0173 -179.9933 0.0111 -0.0269 179.9775 0.0048 179.9997 -179.9905 0.0044 -0.0046 -179.9938 179.9907 0.0014 0.0145 -179.9989 -179.9808 0.0058 0.0049 179.9925 -179.9998 -0.0122 -0.0045 -179.9995 179.9921 -0.0029 -0.0095 -179.9964 179.9988 0.0119 -179.97 0.0153 0.0041 179.9893 0.014 -179.994 -179.9902 0.0018 0.0145 -179.9942 -179.996 -0.0047 -0.0188 179.9996 179.9934 0.0118 -0.0142 179.9945 -179.9998 0.0089 0.0094 179.991 -179.9826 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11863 LenP2D= 38485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.54D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01726 0.01745 0.01789 0.01791 0.01816 0.01841 0.01928 0.01929 0.01930 0.01945 0.01946 0.01976 0.01994 0.02001 0.02002 0.02006 0.02018 0.02061 0.02062 0.02108 0.02109 0.02142 0.02143 0.02151 0.02152 0.02152 0.02178 0.02179 0.02188 0.02189 0.02201 0.02202 0.02240 0.02241 0.12897 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16064 0.16127 0.22000 0.22123 0.22388 0.22478 0.22665 0.23259 0.23477 0.23938 0.24207 0.24436 0.24612 0.24761 0.24998 0.25001 0.25068 0.31742 0.34915 0.34963 0.34970 0.34978 0.34984 0.34992 0.34997 0.35155 0.35183 0.35281 0.35321 0.35354 0.35839 0.37252 0.37584 0.37726 0.39325 0.39852 0.40226 0.40510 0.40895 0.42461 0.43178 0.43339 0.43444 0.43553 0.44453 0.44810 0.44952 0.45263 0.45459 0.45692 0.45834 0.46022 0.46619 0.47221 0.47414 0.49148 0.51030 0.52925 0.60802 RFO step: Lambda=-4.09607526D-05 EMin= 1.72591022D-02 1 2 3 0.00191854 0.00000210 0.00000000 0.00000153 0.00000011 0.00000011 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 R40 R41 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 D100 D101 D102 D103 D104 D105 D106 2.66320 1.87145 2.75505 2.78509 2.67718 2.73944 2.77767 2.67019 2.67669 2.73467 2.68143 2.73812 2.73896 2.71627 2.72869 2.69708 2.06060 2.07015 2.73919 2.69617 2.74006 2.69930 2.60086 2.07225 2.60736 2.07195 2.07215 2.07283 2.66334 2.65224 2.06867 2.64607 2.07052 2.64833 2.07315 2.67448 2.07711 2.06932 2.69098 2.07115 2.07078 1.91958 2.07362 2.03847 2.17110 2.08361 2.04423 2.15534 2.10218 2.09246 2.08855 2.10341 2.08372 2.09605 2.07735 2.18349 2.02234 2.07801 2.14505 2.06013 2.13837 2.07847 2.06635 2.13971 2.09978 2.04370 2.09005 2.11809 2.07505 2.08952 2.08872 2.10495 2.11199 2.06764 2.10355 2.11587 2.06415 2.10317 2.12090 2.05706 2.10522 2.11564 2.06440 2.10314 2.07513 2.07667 2.13138 2.11976 2.09344 2.06999 2.10579 2.07295 2.10444 2.11262 2.07117 2.09940 2.10571 2.08250 2.09498 2.08305 2.10875 2.09138 2.09947 2.09081 2.09291 2.08568 2.10091 2.09660 3.14157 -0.00007 -3.14152 0.00005 0.00007 -3.14154 -0.00003 3.14156 3.14156 -0.00004 -0.00005 3.14152 3.14155 -0.00007 -3.14153 0.00009 0.00011 -3.14146 -0.00010 3.14140 3.14145 -0.00023 -0.00009 3.14148 3.14155 -0.00006 0.00000 -3.14157 -3.14158 0.00004 -0.00003 3.14156 3.14154 -0.00004 -0.00004 3.14158 3.14153 -0.00004 -0.00001 3.14156 -3.14158 -0.00001 -0.00001 3.14158 3.14159 -0.00001 -0.00004 -3.14157 3.14155 0.00001 0.00003 3.14159 -3.14148 0.00008 -3.14159 -0.00002 -0.00009 3.14149 0.00003 -3.14157 -3.14156 0.00002 -0.00001 -3.14158 3.14158 0.00001 0.00005 -3.14157 -3.14150 0.00005 -0.00002 3.14157 3.14154 -0.00006 -0.00001 -3.14159 3.14158 0.00000 -0.00006 3.14157 3.14156 0.00000 -3.14154 0.00004 0.00000 3.14157 0.00003 -3.14159 -3.14154 0.00002 0.00002 -3.14158 3.14159 -0.00001 -0.00004 3.14159 3.14156 0.00001 -0.00001 3.14159 -3.14159 0.00001 0.00003 3.14159 -3.14153 0.00002 0.00085 -0.00037 -0.00118 -0.00053 0.00074 -0.00127 -0.00074 -0.00022 -0.00008 -0.00086 -0.00044 -0.00046 -0.00090 0.00034 -0.00112 -0.00001 -0.00045 0.00000 -0.00068 -0.00020 -0.00060 -0.00039 -0.00018 -0.00017 -0.00004 -0.00018 -0.00024 -0.00022 -0.00034 -0.00024 -0.00013 -0.00095 -0.00016 -0.00030 -0.00021 -0.00026 -0.00044 -0.00022 -0.00071 -0.00028 -0.00026 0.00038 -0.00007 -0.00040 0.00047 0.00006 0.00000 -0.00006 0.00018 0.00031 -0.00049 0.00008 0.00010 -0.00018 -0.00011 0.00058 -0.00047 0.00011 -0.00007 -0.00003 0.00010 0.00004 -0.00014 0.00004 -0.00017 0.00013 0.00029 0.00031 -0.00059 0.00013 0.00017 -0.00030 -0.00010 -0.00014 0.00024 -0.00014 -0.00015 0.00029 -0.00032 0.00008 0.00024 -0.00026 0.00000 0.00026 0.00118 -0.00132 0.00014 -0.00007 0.00003 0.00004 0.00018 0.00005 -0.00023 -0.00006 0.00011 -0.00005 -0.00003 0.00030 -0.00028 -0.00013 0.00008 0.00005 -0.00004 0.00016 -0.00012 0.00003 0.00010 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00002 0.00001 -0.00004 0.00000 2.66495 1.87075 2.75241 2.78291 2.67854 2.73687 2.77579 2.66983 2.67656 2.73317 2.68048 2.73731 2.73676 2.71631 2.72624 2.69706 2.05976 2.07016 2.73807 2.69580 2.73904 2.69851 2.60081 2.07180 2.60736 2.07148 2.07151 2.07223 2.66292 2.65181 2.06836 2.64432 2.07008 2.64776 2.07260 2.67423 2.07594 2.06876 2.68969 2.07041 2.07010 1.92206 2.07334 2.03793 2.17191 2.08358 2.04441 2.15519 2.10250 2.09336 2.08733 2.10349 2.08421 2.09549 2.07741 2.18426 2.02152 2.07823 2.14478 2.06018 2.13845 2.07859 2.06614 2.13960 2.09898 2.04461 2.09093 2.11876 2.07349 2.09009 2.08921 2.10388 2.11165 2.06656 2.10498 2.11543 2.06298 2.10477 2.11968 2.05709 2.10642 2.11483 2.06397 2.10439 2.07797 2.07349 2.13173 2.11946 2.09348 2.07024 2.10623 2.07345 2.10350 2.11228 2.07174 2.09917 2.10565 2.08414 2.09340 2.08248 2.10910 2.09161 2.09939 2.09168 2.09212 2.08586 2.10150 2.09582 3.14157 -0.00002 -3.14157 0.00003 0.00004 -3.14155 -0.00002 3.14157 3.14156 -0.00003 -0.00003 3.14157 3.14158 -0.00001 -3.14155 0.00006 0.00005 -3.14153 -0.00008 3.14151 3.14151 -0.00009 -0.00004 3.14153 3.14156 -0.00005 0.00000 -3.14158 3.14158 0.00001 -0.00002 3.14157 3.14158 -0.00002 -0.00002 3.14158 3.14156 -0.00004 0.00000 3.14158 -3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00004 -3.14157 -3.14154 0.00003 3.14158 -0.00004 -0.00002 3.14155 0.00001 -3.14158 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00002 -3.14158 -3.14155 0.00003 -0.00001 3.14159 3.14156 -0.00003 0.00000 3.14159 -3.14159 0.00000 -0.00004 3.14156 3.14157 -0.00001 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14158 -3.14157 0.00001 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14157 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001320 0.000295 0.008901 0.001919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.159413e-05 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 R40 R41 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 16 37 4 6 8 5 7 9 9 12 8 13 10 16 11 17 24 25 14 18 15 19 14 26 15 27 28 29 20 22 30 21 31 23 32 21 33 34 23 35 36 1.4093 0.9903 1.4579 1.4738 1.4167 1.4496 1.4699 1.413 1.4164 1.4471 1.419 1.449 1.4494 1.4374 1.444 1.4272 1.0904 1.0955 1.4495 1.4267 1.45 1.4284 1.3763 1.0966 1.3798 1.0964 1.0965 1.0969 1.4094 1.4035 1.0947 1.4002 1.0957 1.4014 1.0971 1.4153 1.0992 1.095 1.424 1.096 1.0958 -DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = -0.0012|-DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = -0.0013|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003 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 16 4 4 6 5 5 7 2 2 9 3 3 8 2 2 10 3 3 11 2 2 5 3 3 4 6 6 14 7 7 15 4 4 14 5 5 15 10 10 12 11 11 13 1 1 6 7 7 22 10 10 21 11 11 23 16 16 21 18 18 20 17 17 23 19 19 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 37 6 8 8 7 9 9 9 12 12 8 13 13 10 16 16 11 17 17 5 24 24 4 25 25 14 18 18 15 19 19 14 26 26 15 27 27 12 28 28 13 29 29 6 20 20 22 30 30 21 31 31 23 32 32 21 33 33 20 34 34 23 35 35 22 36 36 109.9839 118.8097 116.7956 124.3947 119.3822 117.1259 123.4919 120.4458 119.8891 119.6651 120.5165 119.3885 120.095 119.0234 125.1049 115.8717 119.061 122.9025 118.0365 122.5196 119.0875 118.3929 122.5966 120.3083 117.0951 119.751 121.3577 118.8913 119.7207 119.6747 120.6046 121.0083 118.4672 120.5246 121.2302 118.2668 120.5029 121.5186 117.8611 120.6203 121.2175 118.2813 120.5012 118.8962 118.9845 122.1193 121.453 119.9453 118.6017 120.6531 118.7715 120.5754 121.0444 118.6692 120.2865 120.6481 119.3186 120.0333 119.3502 120.8227 119.8271 120.2906 119.7944 119.915 119.5008 120.3731 120.1261 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0012|-DE/DX = -0.0013|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D101 D102 D103 D104 D105 37 37 6 6 8 8 4 4 8 8 4 4 6 6 7 7 9 9 5 5 9 9 5 5 7 7 2 2 12 12 2 2 9 9 3 3 13 13 3 3 8 8 2 2 16 16 2 2 10 10 3 3 17 17 3 3 11 11 6 6 18 18 6 6 14 14 7 7 19 19 7 7 15 15 4 4 26 26 5 5 27 27 1 1 6 6 7 7 30 30 10 10 31 31 11 11 32 32 16 16 33 33 17 17 35 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 16 16 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 23 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 280.23479999999984 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3.829454 7.648263 0.000000 5.218760 2.514430 3.790347 1.447124 4.285675 2.889507 5.014577 3.779674 2.475776 2.466008 6.282513 0.000000 4.669186 3.800652 2.502489 4.287626 1.448950 5.041591 2.881917 2.484910 3.770741 6.304865 2.465757 5.734625 0.000000 4.956200 2.883890 4.937864 2.457742 5.143173 2.507374 6.261602 4.297301 3.738137 1.449516 7.449121 1.376313 6.562437 0.000000 6.048920 4.950067 2.876912 5.143718 2.465008 6.288282 2.502693 3.750524 4.287699 7.468021 1.449979 6.556713 1.379756 7.547714 0.000000 1.409307 2.583548 5.379626 3.877758 4.519205 1.437390 6.817415 3.100705 5.073994 2.446425 7.401715 4.322368 5.415273 3.785323 6.765559 0.000000 7.821486 5.323950 2.544936 4.441362 3.846976 6.758371 1.427234 5.033818 3.024957 7.320641 2.461580 5.315128 4.307703 6.664871 3.791432 7.868842 0.000000 4.229041 3.838677 6.621138 4.305407 6.314875 2.507701 8.069007 5.060402 5.721010 1.426749 9.030761 3.746784 7.544998 2.476916 8.768037 2.820056 8.745538 0.000000 8.323878 6.618047 3.819558 6.285852 4.310864 8.075645 2.483472 5.729531 5.020929 9.017346 1.428410 7.496674 3.764400 8.726478 2.500340 8.830064 2.822042 10.413619 0.000000 2.428467 3.868322 6.738575 5.011619 5.926388 2.491310 8.190216 4.508651 6.309069 2.821348 8.808631 5.144344 6.809118 4.270475 8.166557 1.409377 9.191429 2.430295 10.237041 0.000000 3.731152 4.367547 7.278265 5.191198 6.705467 2.895069 8.748038 5.331218 6.587548 2.456294 9.545934 4.920222 7.764988 3.767001 9.077001 2.454171 9.586462 1.400238 10.963533 1.415275 0.000000 9.064798 6.685905 3.829053 5.844225 4.989020 8.134442 2.469271 6.277689 4.427977 8.723708 2.839344 6.695748 5.143090 8.053924 4.289321 9.202801 1.403508 10.148844 2.440753 10.545532 10.977881 0.000000 9.292509 7.250212 4.335964 6.647962 5.182189 8.723848 2.866510 6.576707 5.268484 9.495638 2.463549 7.680692 4.928804 8.996848 3.787401 9.637301 2.452295 10.918393 1.401437 11.025196 11.614174 1.424004 0.000000 2.018185 2.167500 3.467522 3.444226 2.161928 2.791782 4.681224 1.090421 3.904834 4.224300 4.903333 4.672763 2.680234 4.966060 4.056282 2.787610 5.977019 5.232348 6.306041 4.154173 5.211279 7.150344 7.296507 0.000000 6.388164 3.467983 2.181505 2.149386 3.449570 4.672408 2.791035 3.909393 1.095474 4.878406 4.219958 2.646711 4.675583 4.019877 4.969139 6.003371 2.717590 6.269219 5.196297 7.160989 7.280820 4.068725 5.147052 4.999747 0.000000 6.295539 3.497733 4.096073 2.193053 4.894507 3.986036 5.089015 4.639952 2.684151 3.463435 6.465593 1.096588 6.321164 2.151711 6.964512 5.418777 5.086677 4.627813 7.546570 6.209643 5.886787 6.398431 7.527965 5.609313 2.384543 0.000000 4.212927 4.107775 3.485338 4.899911 2.192334 5.122710 3.978275 2.692484 4.632723 6.497918 3.463698 6.328243 1.096428 6.979595 2.154443 5.197250 5.404119 7.612977 4.652837 6.531304 7.632810 6.212425 5.902865 2.423025 5.612500 7.037218 0.000000 5.898252 3.980225 5.908349 3.457433 6.212025 3.485943 7.166165 5.393826 4.626676 2.188396 8.414379 2.152676 7.640663 1.096535 8.590867 4.634090 7.426265 2.666011 9.647133 4.864073 4.063710 8.786833 9.818764 6.047778 4.718200 2.491795 8.075054 0.000000 6.668585 5.920373 3.973700 6.213067 3.463261 7.194931 3.484324 4.637980 5.384574 8.436418 2.193796 7.636067 2.154812 8.593006 1.096892 7.532076 4.653366 9.695941 2.709746 8.910170 9.909045 4.903855 4.107466 4.756226 6.051532 8.060544 2.493019 9.647813 0.000000 7.923004 5.190344 2.786799 4.070455 4.223618 6.539211 2.189785 5.197722 2.713892 6.892373 3.460805 4.683032 4.975974 6.058437 4.685891 7.773879 1.094694 8.296077 3.916455 9.022929 9.259188 2.153881 3.435035 6.228252 2.041698 4.276289 6.057457 6.710899 5.624398 0.000000 5.324669 4.695906 7.328313 4.902189 7.180587 3.488091 8.739004 5.999862 6.287041 2.177371 9.796670 4.046431 8.471749 2.672338 9.645365 3.915591 9.279883 1.095671 11.146789 3.430493 2.173009 10.678674 11.548253 6.261602 6.679722 4.736187 8.610315 2.391305 10.609480 8.721159 0.000000 8.749382 7.347214 4.688362 7.169985 4.925784 8.772497 3.470232 6.317986 5.973927 9.809859 2.178874 8.442097 4.083652 9.626078 2.708011 9.398046 3.919056 11.179564 1.097061 10.806431 11.631237 3.440308 2.172171 6.744927 6.235680 8.559078 4.785347 10.582127 2.453533 5.013511 11.966291 0.000000 2.644786 4.751495 7.531397 5.994006 6.576878 3.476775 8.952942 5.168056 7.235653 3.920472 9.443647 6.220151 7.287986 5.369635 8.665867 2.170624 10.034711 3.427772 10.866071 1.099161 2.183653 11.359480 11.743481 4.610112 8.137635 7.293473 6.855703 5.944866 9.312438 9.940944 4.342973 11.352882 0.000000 4.604932 5.462581 8.372631 6.256578 7.789457 3.990026 9.842306 6.405806 7.660765 3.453760 10.636819 5.887031 8.819755 4.650525 10.144106 3.442392 10.667980 2.175101 12.055784 2.178024 1.095039 12.062016 12.708592 6.227771 8.321697 6.799469 8.639467 4.758165 10.955488 10.316845 2.518656 12.714739 2.510065 0.000000 9.985408 7.466844 4.710619 6.481747 5.966117 8.880393 3.457513 7.195779 5.080684 9.337243 3.935346 7.154883 6.214780 8.530511 5.385324 10.026185 2.167887 10.749717 3.433231 11.334392 11.667807 1.096003 2.187627 8.116755 4.513192 6.700413 7.291743 9.163098 5.982432 2.472169 11.192913 4.346641 12.194513 12.737953 0.000000 10.347583 8.345695 5.431770 7.730934 6.249394 9.819392 3.962300 7.652448 6.342461 10.585345 3.457338 8.731460 5.897971 10.060053 4.670569 10.722852 3.443381 12.009124 2.172054 12.113750 12.709960 2.189742 1.095810 8.342213 6.160408 8.527915 6.819806 10.859266 4.803626 4.334173 12.627722 2.508784 12.820504 13.804395 2.520591 0.000000 0.990331 3.946316 6.232299 5.393554 5.019094 3.279835 7.527312 3.741534 6.337049 4.426420 7.753107 6.125695 5.416319 5.740067 6.785929 1.980117 8.774436 4.646530 9.138321 2.449412 3.860671 9.994620 10.162491 2.867990 7.377947 7.213314 4.814475 6.613508 7.305929 8.902939 5.725696 9.493765 2.228302 4.554290 10.933478 11.202287 0.000000 0.7420415 0.1375230 0.1160208 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= 245 245 246 246 247 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11812 LenP2D= 38203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.66D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 246 247 247 247 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -920.458297097251 -920.568381555674 -0.110084458423 -920.737042162769 -0.168660607094 -920.742602714385 -0.005560551617 -920.757622675528 -0.015019961143 -920.759216653258 -0.001593977730 -920.759269213265 -0.000052560007 -920.759288119810 -0.000018906544 -920.759208196843 0.000079922967 -920.759207794055 0.000000402788 -920.759208657384 -0.000000863329 -920.759208834138 -0.000000176754 -920.759208867162 -0.000000033023 -920.759208868675 -0.000000001514 -920.759208868784 -0.000000000108 -920.759208868741 0.000000000043 -920.759208869 16 9.175385958452e+02 -5.499000813964e+03 1.981892933386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072954. IVT= 221928 IEndB= 221928 NGot= 2818572288 MDV= 2260186195 LenX= 2260186195 LenY= 2260119190 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.60408581e-01 3.49037539e-01 4.96731946e-04 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043158581 0.014947882 -0.000020665 0.005707404 0.031478802 0.000011055 -0.008020974 -0.027100358 -0.000040507 0.028230327 -0.002699536 0.000018889 -0.025412048 -0.003830021 0.000009439 0.005542947 0.016728487 -0.000016642 0.008204558 -0.015303433 0.000061838 -0.005183817 0.003849349 -0.000020467 0.012860399 -0.000550887 0.000011492 -0.018771126 0.012844534 -0.000003605 0.012974747 -0.008194004 -0.000004677 -0.032971361 -0.028681721 -0.000006329 0.032371987 0.028799941 -0.000017891 0.034135238 -0.032183067 -0.000009086 -0.032613483 0.033051763 0.000002382 -0.023880725 -0.001325446 0.000035188 -0.002535781 -0.009348426 -0.000025852 -0.016606482 -0.003801324 0.000019593 0.016415176 -0.001002671 -0.000024894 -0.004604710 -0.002553716 0.000007284 -0.012184149 -0.013013696 -0.000024904 -0.012396068 -0.018569794 0.000009270 0.015687609 0.017145976 0.000015874 -0.008296372 0.003428113 0.000010075 0.001331625 -0.004419700 -0.000001655 0.004754896 -0.003234745 -0.000003005 -0.005138321 0.003080364 0.000004524 -0.005393866 -0.002144529 0.000001187 0.005200586 0.002731645 -0.000004689 -0.005781785 -0.003627773 -0.000000167 0.000548952 -0.005924099 -0.000002131 -0.000394926 0.006357006 0.000003360 -0.000631635 0.008395777 0.000000142 -0.006502429 0.000136315 0.000002911 0.002127497 -0.006101574 0.000002341 0.006859125 0.000217601 -0.000004255 -0.008791596 0.010416964 0.000004574 0.043158581 0.012892353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.781061227024 -920.781920140340 -0.000858913317 -920.781740154178 0.000179986162 -920.781997284167 -0.000257129988 -920.782004624203 -0.000007340036 -920.781982672322 0.000021951881 -920.781982627862 0.000000044460 -920.781983028229 -0.000000400367 -920.781983223676 -0.000000195447 -920.781983251098 -0.000000027422 -920.781983251644 -0.000000000546 -920.781983251714 -0.000000000070 -920.781983251723 -0.000000000009 -920.781983252 13 9.160073903445e+02 -5.451191531547e+03 1.958928347911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072954. IVT= 221928 IEndB= 221928 NGot= 2818572288 MDV= 2260186195 LenX= 2260186195 LenY= 2260119190 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802989 -9.976565 -9.924924 -9.921076 -9.919276 -9.916586 -9.915782 -9.915433 -9.914534 -9.913723 -9.913277 -9.911763 -9.906476 -9.905969 -9.905740 -9.905322 -9.904299 -9.904199 -9.904061 -9.903237 -9.902505 -9.902249 -9.893503 -0.980664 -0.804648 -0.791989 -0.768750 -0.744229 -0.720041 -0.710172 -0.688302 -0.684499 -0.664723 -0.648239 -0.638255 -0.583214 -0.579809 -0.565737 -0.553434 -0.543563 -0.524092 -0.511821 -0.483396 -0.476155 -0.457827 -0.450328 -0.446556 -0.426013 -0.418289 -0.412738 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0.21722 1.17432 0.81368 0.74793 0.49110 0.91371 0.92233 0.77319 -0.11852 -0.18573 0.21547 1.17434 0.81375 0.75091 0.46407 0.92756 0.91063 0.76919 -0.16274 -0.33968 0.20854 1.17434 0.81375 0.75147 0.46156 0.93026 0.91063 0.76817 -0.18410 -0.34767 0.21296 1.17429 0.81377 0.74379 0.49825 0.90858 0.89811 0.80776 -0.08798 -0.06019 0.23270 1.17434 0.81374 0.74985 0.48120 0.91013 0.91887 0.77490 -0.10669 -0.12740 0.21859 1.17433 0.81377 0.74606 0.64653 0.92126 0.96129 0.74249 0.10875 0.29695 0.24459 1.17431 0.81382 0.74275 0.61900 0.92086 0.93845 0.77025 0.22471 0.24387 0.25793 1.17436 0.81381 0.75493 0.45632 0.92522 0.91016 0.76563 -0.17311 -0.29922 0.20937 1.17435 0.81381 0.75450 0.45616 0.92312 0.91408 0.76773 -0.15555 -0.27477 0.20875 1.17437 0.81394 0.75043 0.57181 0.93794 0.92460 0.75506 0.18198 0.15473 0.25030 1.17437 0.81395 0.75027 0.57089 0.93487 0.92548 0.75476 0.17055 0.16492 0.25015 1.17436 0.81395 0.74893 0.57569 0.93974 0.91668 0.76222 0.18647 0.11637 0.25415 1.17437 0.81396 0.74892 0.57080 0.93773 0.91759 0.76050 0.18965 0.11040 0.25530 1.17445 0.81380 0.76961 0.36361 0.91730 0.79478 0.81226 -0.03510 -0.02974 0.20149 1.17436 0.81399 0.75054 0.54917 0.92819 0.93006 0.76030 0.06211 0.15192 0.24777 1.17434 0.81402 0.74806 0.56630 0.91128 0.93579 0.77777 0.10312 0.18976 0.25796 1.17438 0.81399 0.75173 0.56142 0.91651 0.93866 0.75772 0.08458 0.18267 0.25397 1.17431 0.81410 0.74318 0.54399 0.89802 0.92729 0.81354 0.05297 0.18695 0.28273 1.17440 0.81412 0.75398 0.52856 0.94186 0.91237 0.75487 0.13698 -0.02818 0.24081 1.17441 0.81410 0.75287 0.53702 0.92034 0.93006 0.75427 0.02363 0.10459 0.24897 1.17441 0.81413 0.75357 0.53960 0.93910 0.91327 0.75380 0.14697 -0.03038 0.24652 0.51011 0.16413 0.51900 0.24927 0.51664 0.23933 0.51636 0.23863 0.51595 0.24799 0.51575 0.25127 0.51949 0.25633 0.51611 0.24138 0.51622 0.24516 0.51301 0.27555 0.51574 0.25462 0.51608 0.25759 0.51599 0.25605 0.48114 0.15578 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 37 O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.478711 0.209259 0.252517 0.483425 0.508628 0.070927 0.192473 -0.656022 -0.705956 0.462524 0.417808 -0.515165 -0.510206 -0.488569 -0.479215 0.217535 -0.368413 -0.478404 -0.435631 -0.437081 -0.229771 -0.260257 -0.251004 0.325754 0.231729 0.244034 0.245008 0.236060 0.232978 0.224180 0.242506 0.238621 0.211437 0.229633 0.226333 0.227954 0.363082 0.00000 -6.87530766e-01 3.48770595e-01 7.37105527e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7475 0.8865 0.0002 1.9595 -103.9808 -107.8161 -142.8104 -7.3708 -0.0007 -0.0012 14.2216 10.3863 -24.6080 -7.3708 -0.0007 -0.0012 -38.1017 20.6958 -0.0342 -28.5634 35.4072 0.0056 -2.1313 1.5886 -0.0076 -0.0130 -8587.1235 -1642.4509 -159.4949 -143.8329 -0.0063 -109.0584 0.0206 0.0218 0.0317 -1609.3451 -1898.6051 -393.4281 -0.0159 0.0013 -2.0956 0 -920.7819833 9.949E-9 4.493E-4 10.5734413,7.7219884,-18.2954297,-5.4800035,-0.0005086,-0.0009072 C01 [X(C22H14O1)] -0.6875308 0.3487706 0.0000737 @ -0.000931020 0.001408742 -0.000002735 -0.000818560 -0.001493299 0.000001616 0.000107181 0.000861080 -0.000004367 -0.001051270 0.000814206 0.000001561 0.000447076 -0.000794168 -0.000000098 0.000362507 -0.001098340 -0.000001723 -0.000139206 0.001063646 0.000006493 0.000904478 0.000718768 -0.000002188 -0.000150567 -0.000125266 0.000001149 0.000892498 0.000751547 -0.000001093 -0.000659661 -0.000830951 -0.000000024 0.000449343 0.000405418 -0.000000360 -0.000199124 -0.000100322 -0.000000450 -0.000635312 0.000052242 0.000000000 0.000482140 -0.000124477 0.000000513 0.000009189 -0.001649876 0.000004053 0.000122913 -0.000100890 -0.000003663 -0.000031448 0.000446680 0.000001466 -0.000212563 0.000197455 -0.000002619 0.000376901 0.000896917 0.000000385 0.000040220 -0.000642376 -0.000002146 0.000174852 0.000237272 0.000000497 -0.000268547 -0.000207004 0.000001465 0.000262374 -0.000373482 0.000000986 0.000132706 0.000060218 0.000000886 0.000084454 0.000239410 0.000000132 -0.000105985 -0.000258051 0.000000368 0.000068858 0.000242267 0.000000207 -0.000018376 -0.000257869 0.000000189 0.000061531 0.000111071 -0.000000744 -0.000039102 0.000212714 -0.000000292 -0.000040610 -0.000220584 0.000000567 -0.000022827 -0.000520040 -0.000000068 0.000222255 0.000015236 -0.000000006 -0.000009243 0.000309225 -0.000000210 -0.000265601 -0.000105184 -0.000000262 0.000397545 -0.000141934 0.000000515 280.23479999999984 AuxInfo=1/0/N:23,22,21,19,18,17,20,15,14,13,12,9,8,11,10,5,4,7,3,2,16,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:37OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s2s5;s3s4;s6;s7;s4;s5;s10s12;s11s13;s1s6;s7;s10;s11;s16;s18s20;s17;s19s22;s8;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000145762 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C22H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23479999999984 0 1 AuxInfo=1/0/N:23,22,21,19,18,17,20,15,14,13,12,9,8,11,10,5,4,7,3,2,16,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:37OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s2s5;s3s4;s6;s7;s4;s5;s10s12;s11s13;s1s6;s7;s10;s11;s16;s18s20;s17;s19s22;s8;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24863.inp" -scrdir="/scratch/" chk=000145762-Freq.chk nprocshared=8 mem=21GB #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 000145762 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.001651 0.000450 0.011305 0.002913 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.703941e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.4737886016 258 608 258 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 280.23479999999984 AuxInfo=1/0/N:23,22,21,19,18,17,20,15,14,13,12,9,8,11,10,5,4,7,3,2,16,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:37OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s2s5;s3s4;s6;s7;s4;s5;s10s12;s11s13;s1s6;s7;s10;s11;s16;s18s20;s17;s19s22;s8;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.966086 0.000000 5.276643 2.917172 0.000000 4.419069 1.457908 2.481801 0.000000 4.118398 2.486327 1.449648 2.838689 0.000000 2.451529 1.473807 4.389689 2.523590 3.859163 0.000000 6.603932 4.386328 1.469877 3.843900 2.520496 5.859320 0.000000 2.790515 1.416702 2.490768 2.448420 1.418952 2.556966 3.824383 0.000000 5.346931 2.494920 1.413006 1.416445 2.442530 3.826365 2.539552 2.814651 0.000000 3.742792 2.519048 5.211597 2.879590 5.003215 1.449394 6.651458 3.847110 4.295737 0.000000 6.918031 5.214711 2.511469 4.992174 2.882512 6.663356 1.443960 4.301285 3.829453 7.648263 0.000000 5.218760 2.514430 3.790347 1.447124 4.285674 2.889507 5.014578 3.779674 2.475776 2.466008 6.282513 0.000000 4.669186 3.800653 2.502490 4.287626 1.448951 5.041592 2.881917 2.484910 3.770742 6.304865 2.465757 5.734626 0.000000 4.956200 2.883890 4.937864 2.457742 5.143172 2.507375 6.261602 4.297301 3.738137 1.449516 7.449121 1.376313 6.562438 0.000000 6.048919 4.950067 2.876913 5.143718 2.465008 6.288282 2.502692 3.750524 4.287700 7.468020 1.449979 6.556713 1.379756 7.547714 0.000000 1.409307 2.583548 5.379626 3.877758 4.519205 1.437390 6.817415 3.100706 5.073994 2.446425 7.401715 4.322368 5.415274 3.785323 6.765559 0.000000 7.821486 5.323949 2.544936 4.441362 3.846976 6.758372 1.427235 5.033818 3.024956 7.320640 2.461581 5.315128 4.307703 6.664870 3.791432 7.868842 0.000000 4.229041 3.838677 6.621138 4.305406 6.314874 2.507701 8.069007 5.060402 5.721011 1.426750 9.030761 3.746784 7.544998 2.476916 8.768037 2.820056 8.745538 0.000000 8.323879 6.618047 3.819558 6.285852 4.310864 8.075645 2.483472 5.729532 5.020929 9.017346 1.428411 7.496675 3.764400 8.726478 2.500340 8.830064 2.822043 10.413619 0.000000 2.428467 3.868322 6.738575 5.011619 5.926387 2.491309 8.190215 4.508651 6.309070 2.821348 8.808630 5.144344 6.809118 4.270474 8.166557 1.409376 9.191429 2.430295 10.237041 0.000000 3.731152 4.367547 7.278266 5.191198 6.705467 2.895069 8.748038 5.331218 6.587548 2.456295 9.545934 4.920222 7.764988 3.767001 9.077001 2.454170 9.586461 1.400238 10.963533 1.415275 0.000000 9.064798 6.685905 3.829053 5.844225 4.989020 8.134443 2.469271 6.277689 4.427977 8.723708 2.839344 6.695748 5.143090 8.053924 4.289321 9.202801 1.403508 10.148844 2.440753 10.545532 10.977881 0.000000 9.292510 7.250212 4.335964 6.647962 5.182189 8.723848 2.866510 6.576708 5.268484 9.495638 2.463549 7.680693 4.928804 8.996849 3.787401 9.637302 2.452296 10.918394 1.401437 11.025196 11.614174 1.424004 0.000000 2.018184 2.167499 3.467522 3.444225 2.161928 2.791782 4.681224 1.090420 3.904834 4.224299 4.903332 4.672762 2.680234 4.966059 4.056282 2.787610 5.977019 5.232347 6.306042 4.154172 5.211278 7.150344 7.296507 0.000000 6.388165 3.467983 2.181505 2.149387 3.449570 4.672409 2.791035 3.909394 1.095473 4.878406 4.219957 2.646712 4.675583 4.019878 4.969139 6.003372 2.717589 6.269220 5.196297 7.160989 7.280821 4.068724 5.147052 4.999747 0.000000 6.295539 3.497733 4.096073 2.193053 4.894507 3.986037 5.089016 4.639953 2.684151 3.463436 6.465593 1.096588 6.321165 2.151711 6.964512 5.418778 5.086676 4.627813 7.546571 6.209643 5.886788 6.398431 7.527965 5.609313 2.384543 0.000000 4.212927 4.107775 3.485338 4.899911 2.192334 5.122710 3.978274 2.692484 4.632723 6.497917 3.463697 6.328243 1.096427 6.979595 2.154443 5.197251 5.404119 7.612976 4.652837 6.531304 7.632810 6.212424 5.902865 2.423025 5.612500 7.037217 0.000000 5.898253 3.980225 5.908350 3.457434 6.212025 3.485944 7.166165 5.393826 4.626677 2.188397 8.414379 2.152676 7.640664 1.096536 8.590867 4.634090 7.426265 2.666012 9.647134 4.864073 4.063710 8.786834 9.818765 6.047778 4.718201 2.491795 8.075054 0.000000 6.668585 5.920373 3.973700 6.213067 3.463262 7.194931 3.484324 4.637980 5.384574 8.436417 2.193797 7.636068 2.154812 8.593006 1.096892 7.532077 4.653366 9.695941 2.709746 8.910170 9.909045 4.903855 4.107467 4.756226 6.051532 8.060544 2.493018 9.647813 0.000000 7.923004 5.190344 2.786798 4.070456 4.223618 6.539212 2.189785 5.197722 2.713892 6.892373 3.460805 4.683032 4.975974 6.058437 4.685891 7.773879 1.094694 8.296077 3.916455 9.022929 9.259188 2.153881 3.435035 6.228252 2.041697 4.276289 6.057457 6.710899 5.624398 0.000000 5.324669 4.695906 7.328313 4.902189 7.180586 3.488091 8.739005 5.999862 6.287042 2.177371 9.796669 4.046431 8.471750 2.672338 9.645364 3.915591 9.279882 1.095671 11.146790 3.430492 2.173009 10.678674 11.548253 6.261602 6.679722 4.736188 8.610315 2.391305 10.609480 8.721159 0.000000 8.749382 7.347213 4.688362 7.169985 4.925785 8.772497 3.470231 6.317985 5.973927 9.809858 2.178874 8.442097 4.083652 9.626078 2.708011 9.398046 3.919056 11.179564 1.097061 10.806430 11.631236 3.440308 2.172171 6.744927 6.235680 8.559077 4.785347 10.582128 2.453533 5.013511 11.966291 0.000000 2.644786 4.751495 7.531397 5.994006 6.576878 3.476774 8.952942 5.168056 7.235653 3.920472 9.443646 6.220151 7.287986 5.369635 8.665866 2.170624 10.034710 3.427772 10.866071 1.099161 2.183653 11.359479 11.743481 4.610112 8.137636 7.293473 6.855703 5.944866 9.312438 9.940944 4.342973 11.352881 0.000000 4.604932 5.462581 8.372631 6.256578 7.789457 3.990025 9.842305 6.405805 7.660765 3.453760 10.636818 5.887030 8.819755 4.650524 10.144105 3.442392 10.667980 2.175101 12.055784 2.178024 1.095038 12.062016 12.708592 6.227770 8.321697 6.799469 8.639467 4.758165 10.955487 10.316845 2.518656 12.714739 2.510065 0.000000 9.985408 7.466844 4.710619 6.481748 5.966118 8.880394 3.457513 7.195779 5.080684 9.337242 3.935346 7.154884 6.214781 8.530510 5.385324 10.026185 2.167887 10.749717 3.433232 11.334392 11.667807 1.096003 2.187628 8.116755 4.513191 6.700412 7.291743 9.163098 5.982433 2.472169 11.192913 4.346641 12.194513 12.737953 0.000000 10.347583 8.345695 5.431771 7.730935 6.249395 9.819392 3.962300 7.652448 6.342461 10.585345 3.457338 8.731460 5.897971 10.060053 4.670569 10.722853 3.443382 12.009125 2.172055 12.113750 12.709960 2.189742 1.095810 8.342213 6.160408 8.527915 6.819806 10.859266 4.803627 4.334173 12.627722 2.508785 12.820504 13.804395 2.520591 0.000000 0.990331 3.946316 6.232300 5.393553 5.019094 3.279835 7.527312 3.741534 6.337049 4.426420 7.753107 6.125696 5.416319 5.740067 6.785929 1.980117 8.774436 4.646529 9.138321 2.449412 3.860671 9.994620 10.162491 2.867990 7.377948 7.213314 4.814476 6.613509 7.305929 8.902939 5.725696 9.493765 2.228301 4.554290 10.933478 11.202288 0.000000 C22H14O 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 0 280.23479999999984 AuxInfo=1/0/N:23,22,21,19,18,17,20,15,14,13,12,9,8,11,10,5,4,7,3,2,16,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:37OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s2s5;s3s4;s6;s7;s4;s5;s10s12;s11s13;s1s6;s7;s10;s11;s16;s18s20;s17;s19s22;s8;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7420415 0.1375230 0.1160208 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= 13861 NPrTT= 72156 LenC2= 11812 LenP2D= 38203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.66D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 246 247 247 247 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -920.509653539667 -920.613244219346 -0.103590679679 -920.752255736309 -0.139011516963 -920.574392895421 0.177862840888 -920.763456530306 -0.189063634886 -920.781777983206 -0.018321452900 -920.782014594806 -0.000236611600 -920.782036524231 -0.000021929425 -920.781973390371 0.000063133860 -920.781970856612 0.000002533759 -920.781974345426 -0.000003488814 -920.781974312240 0.000000033187 -920.781974383702 -0.000000071463 -920.781974388842 -0.000000005140 -920.781974388861 -0.000000000019 -920.781974388898 -0.000000000037 -920.781974389 16 9.160074175180e+02 -5.451191508331e+03 1.958928327823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073378. IVT= 222352 IEndB= 222352 NGot= 2818572288 MDV= 2260185771 LenX= 2260185771 LenY= 2260118766 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862150. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.96D+03 2.62D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.35D+02 1.93D+00. 111 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 2.27D+00 1.43D-01. 111 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.05D-03 2.27D-03. 94 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.83D-07 3.81D-05. 20 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.60D-11 2.89D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 6.01D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 560 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 523.182 1.921 261.046 -0.002 -0.007 89.591 1057.323 11.419 616.946 -0.008 -0.019 137.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2809.500S 2017-07-21T13:06:19.000+02:00 -18.80299 -9.97656 -9.92492 -9.92107 -9.91928 -9.91659 -9.91578 -9.91543 -9.91453 -9.91372 -9.91328 -9.91176 -9.90648 -9.90597 -9.90574 -9.90532 -9.90430 -9.90420 -9.90406 -9.90324 -9.90251 -9.90225 -9.89350 -0.98066 -0.80465 -0.79199 -0.76875 -0.74423 -0.72004 -0.71017 -0.68830 -0.68450 -0.66472 -0.64824 -0.63825 -0.58321 -0.57981 -0.56574 -0.55343 -0.54356 -0.52409 -0.51182 -0.48340 -0.47615 -0.45783 -0.45033 -0.44656 -0.42601 -0.41829 -0.41274 -0.39808 -0.38734 -0.38158 -0.37720 -0.37372 -0.37209 -0.36673 -0.35583 -0.35457 -0.34606 -0.33479 -0.33290 -0.32976 -0.31815 -0.30862 -0.30818 -0.29831 -0.28683 -0.28570 -0.27371 -0.26637 -0.25725 -0.23785 -0.22759 -0.20532 -0.18870 -0.17851 -0.08191 -0.06895 -0.05031 -0.03185 -0.02215 0.00705 0.01762 0.02492 0.04959 0.08439 0.08480 0.09299 0.10356 0.11339 0.11887 0.12301 0.13048 0.13355 0.13501 0.13885 0.14275 0.15053 0.15388 0.16192 0.17129 0.19062 0.20139 0.20534 0.21023 0.21638 0.21785 0.22094 0.22971 0.23295 0.23883 0.24367 0.24549 0.25113 0.25569 0.25631 0.26855 0.27681 0.28677 0.28781 0.29221 0.29584 0.30518 0.31448 0.31609 0.31859 0.32732 0.33108 0.34079 0.34147 0.34625 0.35531 0.35540 0.35647 0.35825 0.36085 0.36532 0.36893 0.37130 0.37408 0.37425 0.37939 0.38627 0.38974 0.39262 0.39454 0.39860 0.40351 0.40786 0.41332 0.41665 0.41904 0.42506 0.43911 0.44550 0.44578 0.45344 0.47325 0.48312 0.48707 0.49151 0.50185 0.50475 0.50738 0.51288 0.52705 0.53043 0.55242 0.55469 0.55603 0.57249 0.58040 0.60047 0.60953 0.61267 0.61626 0.62353 0.63073 0.63779 0.64066 0.65822 0.67275 0.68662 0.69240 0.70949 0.72092 0.72235 0.74343 0.75134 0.79162 0.80974 0.83157 0.84232 0.85697 0.86922 0.89209 0.90398 0.93230 0.93858 0.94866 0.95174 0.97036 0.97559 0.98346 0.99825 1.00413 1.01256 1.02480 1.02745 1.04711 1.08583 1.11082 1.11287 1.14541 1.15182 1.16117 1.17865 1.18882 1.20226 1.21780 1.23424 1.24564 1.25224 1.27779 1.28978 1.30118 1.33513 1.40618 1.42151 1.43366 1.45443 1.51474 1.52243 1.74956 22.23615 22.40908 22.47899 22.49993 22.54973 22.56829 22.57787 22.59607 22.61860 22.64867 22.66506 22.67297 22.69114 22.70633 22.75144 22.75653 22.77233 22.77884 22.78646 22.79402 22.81270 22.83247 41.51832 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 37 O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.478714 0.209249 0.252469 0.483452 0.508638 0.070937 0.192444 -0.656032 -0.705917 0.462515 0.417823 -0.515185 -0.510221 -0.488571 -0.479213 0.217552 -0.368367 -0.478397 -0.435636 -0.437088 -0.229771 -0.260259 -0.251000 0.325760 0.231727 0.244033 0.245008 0.236057 0.232976 0.224174 0.242502 0.238619 0.211438 0.229633 0.226333 0.227952 0.363083 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C C C C C C C C C C C C C -0.115632 0.209249 0.252469 0.483452 0.508638 0.070937 0.192444 -0.330272 -0.474190 0.462515 0.417823 -0.271151 -0.265213 -0.252514 -0.246237 0.217552 -0.144193 -0.235895 -0.197017 -0.225650 -0.000138 -0.033926 -0.023048 0.00000 -6.91169159e-01 3.41495085e-01 7.45351609e-05 5.23181660e+02 1.92144855e+00 2.61046493e+02 -2.48104074e-03 -6.94543784e-03 8.95906213e+01 -0.0005 0.0006 0.0010 1.2227 6.9282 14.9607 38.7860 48.1486 92.2753 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7859 48.0680 92.2730 122.1042 136.3603 168.4444 203.5241 207.0025 248.6024 284.1353 297.9160 339.3809 353.3460 390.7214 400.8847 432.0692 436.2069 454.3517 468.6981 490.9831 513.5055 516.1986 519.2765 545.8775 546.8804 550.2485 562.1667 622.8263 634.5802 682.6520 695.6572 722.5745 729.6554 740.4535 758.8097 760.2943 761.0552 803.9387 816.4183 820.4194 829.5053 835.7736 872.4028 873.2458 887.1946 915.6291 918.3852 949.2620 959.4545 960.1538 985.2649 987.2460 993.2167 993.2456 1017.2513 1039.7114 1089.9702 1105.6177 1145.7036 1157.2448 1173.1852 1177.1088 1188.7396 1210.5938 1216.4355 1224.6592 1233.3389 1255.0471 1264.5464 1294.4987 1298.7961 1314.6361 1361.3730 1386.5577 1393.7578 1404.3310 1414.6494 1425.7028 1444.9343 1449.9208 1455.5065 1469.6086 1500.1408 1513.6105 1558.8855 1567.3432 1600.9247 1611.6905 1621.2754 1627.0810 1629.3569 3101.9073 3115.1534 3115.5415 3117.7205 3126.8458 3131.4633 3131.9475 3140.7732 3141.5745 3146.8682 3158.7286 3161.1589 3192.3811 3558.9836 5.3529 5.2065 4.5993 5.4788 4.3905 4.5621 6.7249 3.9361 4.1747 3.9609 7.0068 4.4127 5.5136 1.2945 2.5393 2.9020 5.3694 6.1134 5.9785 3.4787 6.2395 5.0491 3.3390 3.4480 6.1128 6.7432 3.0617 3.8024 6.6517 3.3398 6.7306 6.2118 2.2198 5.9425 1.3100 1.4241 6.1879 1.7831 5.0999 3.0310 1.6667 1.6222 4.1703 1.5213 1.7366 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