Gaussian 09 GINC-KIMIK2032 CBGUSER 000216327 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.2169063999998 0 1 AuxInfo=1/0/N:24,20,21,14,15,10,12,11,13,16,18,17,19,8,6,7,22,23,9,5,1,2,4,3/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39FFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s4s5;s6;s7;s6;s7;s8;s8;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s20s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9498.inp" -scrdir="/scratch/" chk=000216327.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 000216327 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 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 24 22 23 9 9 37 38 6 7 8 9 10 12 11 13 14 15 16 25 17 26 18 27 19 28 20 29 21 30 22 31 23 32 22 33 23 34 24 35 24 36 39 1.3341 1.3347 1.218 1.3943 1.0102 1.0061 1.5273 1.5308 1.53 1.5596 1.4087 1.4023 1.4053 1.4057 1.4004 1.4073 1.394 1.0924 1.3966 1.0918 1.3987 1.0923 1.3964 1.0961 1.3996 1.0907 1.3949 1.0925 1.399 1.0893 1.397 1.0884 1.3955 1.0895 1.3966 1.0892 1.3963 1.0896 1.3998 1.0898 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 37 6 6 6 7 7 8 5 5 10 5 5 11 5 5 14 3 3 4 6 6 16 7 7 17 6 6 18 7 7 19 8 8 20 8 8 21 10 10 22 11 11 23 12 12 22 13 13 23 14 14 24 15 15 24 1 1 16 2 2 17 20 20 21 4 4 4 5 5 5 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 24 24 24 37 38 38 7 8 9 8 9 9 10 12 12 11 13 13 14 15 15 4 5 5 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 21 30 30 22 31 31 23 32 32 22 33 33 23 34 34 24 35 35 24 36 36 16 18 18 17 19 19 21 39 39 118.9208 123.1828 116.2498 105.1271 113.7986 110.6651 111.6637 111.2917 104.4492 118.6409 122.0116 119.274 120.2421 120.4091 119.2311 122.3236 118.4225 119.1701 118.7586 125.0434 116.1685 121.0461 119.6938 119.2593 120.9899 120.5252 118.4849 120.7939 121.1358 118.0681 120.8998 120.2174 118.8752 120.2363 120.8429 118.9207 120.4121 119.8277 119.7598 117.9176 120.822 121.2581 117.9884 120.6973 121.3143 118.1758 120.494 121.3287 118.0821 120.5194 121.3984 120.3628 119.6163 120.0209 120.1579 119.846 119.9961 118.5488 118.6802 122.7708 118.5309 118.676 122.7926 119.6451 120.2556 120.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 38 38 7 7 8 8 9 9 6 6 8 8 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 5 5 15 15 5 5 14 14 6 6 25 25 7 7 26 26 6 6 27 27 7 7 28 28 8 8 29 29 8 8 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 15 15 36 36 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 3 5 3 5 10 12 10 12 10 12 11 13 11 13 11 13 14 15 14 15 14 15 3 4 3 4 3 4 16 25 16 25 18 27 18 27 17 26 17 26 19 28 19 28 20 29 20 29 21 30 21 30 22 31 22 31 23 32 23 32 22 33 22 33 23 34 23 34 24 35 24 35 24 36 24 36 1 18 1 18 2 19 2 19 1 16 1 16 2 17 2 17 21 39 21 39 20 39 20 39 7.5772 -174.2995 172.3887 -9.488 -65.5861 111.2737 56.9049 -126.2353 174.1505 -8.9897 96.9705 -79.0554 -26.8887 157.0854 -143.1813 40.7928 13.1217 -170.2359 131.9424 -51.4152 -107.6714 68.971 105.0442 -72.9463 -11.4641 170.5454 -132.0988 49.9108 178.6117 -1.0634 1.6642 -178.0109 -178.4802 0.9615 -1.6398 177.8019 -177.4338 2.558 -1.3613 178.6305 177.536 -3.4811 1.4702 -179.5469 178.0698 -1.8694 1.4516 -178.4876 -178.0881 2.1414 -1.3374 178.8922 -0.6655 179.8852 179.011 -0.4384 0.4636 -179.6058 -179.5284 0.4022 0.627 -179.8073 -178.8314 0.7342 -0.6767 179.2561 -179.673 0.2598 -0.6655 179.3803 179.2749 -0.6793 0.4297 -179.6479 -179.7997 0.1227 179.781 -0.384 -0.7722 179.0629 -179.9011 0.3577 0.1687 -179.5725 -179.7608 0.4043 0.6773 -179.1576 -179.9928 -0.252 0.075 179.8159 -0.2569 179.8908 179.6972 -0.1552 0.3731 -179.7744 -179.5492 0.3033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 234 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 39 39 39 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= 15225 NPrTT= 79155 LenC2= 13529 LenP2D= 43755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.02D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00154 0.00350 0.00995 0.01450 0.01626 0.01667 0.01810 0.01912 0.01982 0.02028 0.02047 0.02077 0.02091 0.02097 0.02107 0.02108 0.02112 0.02114 0.02118 0.02124 0.02125 0.02128 0.02132 0.02133 0.02137 0.02141 0.02144 0.02162 0.02180 0.02246 0.02324 0.02604 0.03806 0.07405 0.08742 0.09699 0.14750 0.15476 0.15555 0.15796 0.15968 0.15993 0.15999 0.16000 0.16005 0.16011 0.16027 0.16037 0.16062 0.16104 0.16122 0.18519 0.19209 0.20223 0.21961 0.21997 0.22004 0.22027 0.22850 0.23285 0.23801 0.24006 0.24836 0.24985 0.25126 0.25967 0.26774 0.28561 0.30641 0.31361 0.33287 0.34087 0.34460 0.34469 0.34674 0.34722 0.34838 0.34861 0.34872 0.34894 0.34902 0.34960 0.34985 0.35484 0.36125 0.39042 0.40805 0.41336 0.41935 0.42028 0.42281 0.42715 0.43386 0.44208 0.45138 0.45390 0.45696 0.45843 0.45907 0.45947 0.45976 0.46096 0.46258 0.46430 0.46725 0.47674 0.51239 0.51657 0.58469 0.89403 RFO step: Lambda=-1.77854241D-08. 1 2 0.00037919 0.00000010 0.00000007 0.00000005 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 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 2.66490 2.66636 2.39360 2.60633 1.92837 1.92601 2.94673 2.95446 2.93676 2.99645 2.67805 2.68247 2.68489 2.68638 2.67747 2.69426 2.66907 2.06632 2.66919 2.06668 2.66601 2.06897 2.66679 2.06487 2.67465 2.06659 2.66494 2.07152 2.65206 2.06695 2.65124 2.06691 2.65403 2.06680 2.65307 2.06721 2.66750 2.07050 2.67551 2.07062 2.07011 2.04973 2.13478 2.09655 1.90695 1.93408 1.85190 1.92849 1.91496 1.92591 2.11126 2.10509 2.06524 2.10077 2.11702 2.06093 2.14157 2.08276 2.05875 2.10341 2.13231 2.04582 2.11679 2.09325 2.07305 2.12170 2.09633 2.06515 2.11914 2.09488 2.06913 2.11495 2.07742 2.09081 2.11108 2.09097 2.08112 2.11521 2.08314 2.08471 2.06522 2.12072 2.09722 2.06347 2.12046 2.09925 2.06282 2.12315 2.09720 2.07042 2.11570 2.09705 2.10314 2.08454 2.09550 2.09772 2.08824 2.09720 2.07385 2.07220 2.13713 2.07309 2.07569 2.13438 2.08044 2.10222 2.10052 0.04100 3.12234 3.11254 -0.08931 -0.53356 2.66963 1.59536 -1.48463 -2.59695 0.60624 1.70720 -1.33102 -0.42508 2.81988 -2.55246 0.69250 0.09248 -3.06509 2.20875 -0.94882 -1.95352 1.17209 1.06529 -2.01497 -0.99278 2.21014 -3.12170 0.08122 -3.08802 0.06860 -0.00665 -3.13322 3.09100 -0.05995 0.00941 -3.14154 -3.07140 0.07293 -0.02990 3.11442 3.07621 -0.06803 0.03570 -3.10854 3.12309 -0.02426 -0.00274 3.13310 -3.11965 0.03899 0.00672 -3.11782 0.00155 -3.13309 3.12828 -0.00636 0.00656 -3.13817 -3.13772 0.00073 -0.00690 3.12862 -3.13928 -0.00376 -0.01808 3.13073 3.12618 -0.00819 -0.00295 3.13683 -3.13882 0.00096 -0.00504 -3.13989 3.11949 -0.01536 -3.13761 0.00109 -0.00287 3.13583 -3.13797 0.01226 0.00673 -3.12623 3.14024 0.00154 0.00463 -3.13407 -3.13954 -0.00660 -0.00509 3.12786 0.00472 3.14079 -3.13504 0.00102 -0.00078 -3.13685 3.13404 -0.00203 -0.00002 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00002 0.00005 0.00000 0.00006 -0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00006 0.00003 -0.00006 0.00001 0.00000 0.00001 0.00006 -0.00002 0.00005 -0.00003 0.00002 -0.00003 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00013 0.00002 -0.00003 -0.00010 0.00006 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00004 0.00004 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00005 0.00028 -0.00023 0.00001 0.00016 0.00036 0.00018 0.00038 0.00014 0.00034 -0.00018 -0.00005 -0.00020 -0.00006 -0.00006 0.00007 0.00035 0.00032 0.00034 0.00031 0.00025 0.00021 0.00000 -0.00024 -0.00002 -0.00026 0.00004 -0.00020 0.00016 0.00019 -0.00004 0.00000 -0.00015 -0.00012 0.00004 0.00007 0.00009 0.00011 -0.00003 -0.00002 -0.00014 -0.00012 -0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00007 0.00012 0.00003 0.00008 0.00001 -0.00003 -0.00002 -0.00006 0.00006 0.00002 0.00004 0.00000 -0.00003 0.00002 -0.00005 0.00000 0.00003 0.00005 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00008 -0.00004 -0.00006 0.00000 -0.00002 0.00004 -0.00010 -0.00004 -0.00005 0.00000 0.00007 0.00000 0.00001 -0.00005 0.00005 -0.00001 0.00004 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00006 -0.00007 0.00004 -0.00004 0.00001 0.00000 0.00004 0.00006 -0.00005 0.00005 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00006 0.00000 0.00002 -0.00010 0.00012 -0.00009 -0.00004 -0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00004 -0.00003 0.00005 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00005 0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00016 -0.00021 -0.00005 0.00047 0.00064 0.00049 0.00065 0.00042 0.00059 -0.00023 0.00000 -0.00025 -0.00002 -0.00014 0.00008 0.00001 0.00010 0.00002 0.00010 -0.00002 0.00006 0.00027 0.00010 0.00023 0.00007 0.00028 0.00012 0.00011 0.00009 -0.00006 -0.00008 -0.00009 -0.00005 0.00006 0.00011 0.00015 0.00017 -0.00007 -0.00005 -0.00019 -0.00022 0.00003 0.00001 0.00005 0.00004 -0.00004 -0.00005 -0.00002 0.00003 0.00006 0.00011 0.00002 -0.00003 0.00004 -0.00001 0.00006 0.00002 0.00005 0.00000 -0.00003 0.00003 -0.00007 -0.00001 0.00001 0.00002 0.00003 0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00009 -0.00004 -0.00005 0.00002 -0.00001 0.00007 -0.00009 -0.00002 -0.00005 0.00002 0.00006 -0.00002 0.00000 -0.00007 0.00006 -0.00001 0.00004 -0.00003 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00006 -0.00001 2.66484 2.66629 2.39363 2.60629 1.92838 1.92601 2.94677 2.95452 2.93671 2.99650 2.67804 2.68249 2.68486 2.68640 2.67748 2.69428 2.66907 2.06632 2.66920 2.06667 2.66599 2.06897 2.66677 2.06486 2.67465 2.06659 2.66494 2.07152 2.65206 2.06696 2.65123 2.06692 2.65405 2.06680 2.65311 2.06721 2.66750 2.07050 2.67551 2.07062 2.07011 2.04971 2.13477 2.09656 1.90694 1.93410 1.85197 1.92849 1.91498 1.92582 2.11138 2.10500 2.06521 2.10076 2.11703 2.06092 2.14162 2.08274 2.05872 2.10338 2.13236 2.04581 2.11679 2.09328 2.07302 2.12170 2.09635 2.06513 2.11917 2.09487 2.06911 2.11495 2.07741 2.09083 2.11110 2.09096 2.08112 2.11523 2.08312 2.08470 2.06527 2.12068 2.09721 2.06350 2.12043 2.09925 2.06283 2.12314 2.09720 2.07045 2.11569 2.09703 2.10316 2.08453 2.09549 2.09772 2.08824 2.09720 2.07388 2.07224 2.13707 2.07312 2.07571 2.13432 2.08043 2.10222 2.10053 0.04100 3.12251 3.11233 -0.08936 -0.53309 2.67027 1.59585 -1.48398 -2.59653 0.60683 1.70698 -1.33102 -0.42533 2.81986 -2.55261 0.69258 0.09249 -3.06500 2.20877 -0.94872 -1.95354 1.17216 1.06556 -2.01487 -0.99255 2.21021 -3.12142 0.08134 -3.08792 0.06868 -0.00671 -3.13330 3.09090 -0.06000 0.00947 -3.14143 -3.07124 0.07310 -0.02997 3.11437 3.07602 -0.06825 0.03573 -3.10854 3.12313 -0.02422 -0.00277 3.13306 -3.11967 0.03903 0.00678 -3.11771 0.00156 -3.13313 3.12832 -0.00637 0.00662 -3.13815 -3.13767 0.00074 -0.00693 3.12865 -3.13935 -0.00377 -0.01807 3.13076 3.12621 -0.00815 -0.00295 3.13683 -3.13882 0.00097 -0.00507 -3.13988 3.11940 -0.01540 -3.13766 0.00111 -0.00288 3.13589 -3.13806 0.01224 0.00668 -3.12621 3.14030 0.00153 0.00463 -3.13414 -3.13948 -0.00661 -0.00504 3.12783 0.00476 3.14077 -3.13502 0.00100 -0.00079 -3.13681 3.13398 -0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.001910 0.000379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.529332e-08 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 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 24 22 23 9 9 37 38 6 7 8 9 10 12 11 13 14 15 16 25 17 26 18 27 19 28 20 29 21 30 22 31 23 32 22 33 23 34 24 35 24 36 39 1.4102 1.411 1.2666 1.3792 1.0204 1.0192 1.5593 1.5634 1.5541 1.5857 1.4172 1.4195 1.4208 1.4216 1.4169 1.4257 1.4124 1.0934 1.4125 1.0936 1.4108 1.0949 1.4112 1.0927 1.4154 1.0936 1.4102 1.0962 1.4034 1.0938 1.403 1.0938 1.4045 1.0937 1.4039 1.0939 1.4116 1.0957 1.4158 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 9 9 37 6 6 6 7 7 8 5 5 10 5 5 11 5 5 14 3 3 4 6 6 16 7 7 17 6 6 18 7 7 19 8 8 20 8 8 21 10 10 22 11 11 23 12 12 22 13 13 23 14 14 24 15 15 24 1 1 16 2 2 17 20 20 21 4 4 4 5 5 5 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 24 24 24 37 38 38 7 8 9 8 9 9 10 12 12 11 13 13 14 15 15 4 5 5 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 21 30 30 22 31 31 23 32 32 22 33 33 23 34 34 24 35 35 24 36 36 16 18 18 17 19 19 21 39 39 117.4406 122.3142 120.1233 109.2601 110.8146 106.1063 110.4941 109.7194 110.3467 120.9663 120.6128 118.3297 120.3653 121.2964 118.0824 122.7027 119.3334 117.9578 120.5168 122.1721 117.217 121.2831 119.9344 118.777 121.5646 120.1109 118.3243 121.4177 120.028 118.5523 121.1777 119.0275 119.7947 120.9562 119.8035 119.2395 121.1924 119.3553 119.4451 118.3284 121.5084 120.162 118.2278 121.4937 120.2782 118.191 121.6474 120.1608 118.6263 121.2205 120.1519 120.5012 119.4355 120.0632 120.1908 119.6474 120.1607 118.823 118.7285 122.4483 118.7791 118.9283 122.2907 119.2002 120.4481 120.3509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 38 38 7 7 8 8 9 9 6 6 8 8 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 5 5 15 15 5 5 14 14 6 6 25 25 7 7 26 26 6 6 27 27 7 7 28 28 8 8 29 29 8 8 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 15 15 36 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 3 5 3 5 10 12 10 12 10 12 11 13 11 13 11 13 14 15 14 15 14 15 3 4 3 4 3 4 16 25 16 25 18 27 18 27 17 26 17 26 19 28 19 28 20 29 20 29 21 30 21 30 22 31 22 31 23 32 23 32 22 33 22 33 23 34 23 34 24 35 24 35 24 36 24 36 1 18 1 18 2 19 2 19 1 16 1 16 2 17 2 17 21 39 21 39 20 39 20 2.3494 178.8972 178.3353 -5.1169 -30.5706 152.9586 91.4075 -85.0633 -148.7943 34.7349 97.8156 -76.2619 -24.3554 161.5672 -146.2453 39.6772 5.2985 -175.6169 126.5518 -54.3636 -111.9285 67.1561 61.0369 -115.4496 -56.882 126.6315 -178.86 4.6535 -176.9307 3.9303 -0.3812 -179.5202 177.1011 -3.4349 0.539 -179.9971 -175.978 4.1786 -1.7134 178.4432 176.2538 -3.8979 2.0452 -178.1064 178.9396 -1.3899 -0.1569 179.5136 -178.7426 2.2342 0.3853 -178.6378 0.0886 -179.5131 179.2374 -0.3643 0.3759 -179.804 -179.778 0.0421 -0.3956 179.2565 -179.8673 -0.2152 -1.0358 179.3777 179.117 -0.4695 -0.1688 179.7272 -179.8412 0.0549 -0.2886 -179.9023 178.7336 -0.8801 -179.7718 0.0623 -0.1645 179.6696 -179.7922 0.7027 0.3855 -179.1196 179.9227 0.0884 0.2653 -179.569 -179.8824 -0.378 -0.2914 179.213 0.2707 179.954 -179.6247 0.0586 -0.0445 -179.7281 179.5672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13091 0.86137 1.02354 0.90497 1.18431 1.35680 1.40845 0.35163 0.47203 0.47623 1.13091 0.86137 1.02318 0.90476 1.29366 1.25335 1.40315 0.42834 0.39463 0.48013 1.13242 0.85923 0.96962 0.83972 1.06170 1.16652 1.19067 0.33383 0.34775 0.30832 1.15912 0.83121 0.82594 0.73068 1.12599 1.02150 0.99990 0.44503 0.26588 0.21549 1.17422 0.81358 0.71486 0.67782 0.89152 0.88376 0.86607 -0.03970 0.02295 0.06558 1.17433 0.81374 0.74532 0.43399 0.87317 0.81201 0.92233 -0.09748 0.18755 -0.22191 1.17432 0.81382 0.74457 0.44592 0.82966 0.87862 0.90212 0.03728 -0.05199 -0.16743 1.17435 0.81380 0.74728 0.44301 0.92176 0.87037 0.81083 -0.19035 -0.01434 0.12220 1.17453 0.81383 0.78972 0.25859 0.75991 0.81348 0.91400 0.14891 0.08041 0.13739 1.17434 0.81392 0.75228 0.53116 0.91798 0.78328 0.93183 0.08188 0.19170 0.11599 1.17434 0.81396 0.75088 0.54188 0.82984 0.90797 0.89704 0.14133 0.13433 0.15946 1.17435 0.81396 0.75104 0.56391 0.89734 0.78310 0.95176 0.00923 0.19457 0.20236 1.17436 0.81394 0.75412 0.55647 0.83124 0.87687 0.91649 0.17367 0.02259 0.17801 1.17433 0.81396 0.74851 0.55777 0.93930 0.89521 0.80683 0.24726 0.06088 0.18155 1.17433 0.81395 0.75118 0.53743 0.92188 0.90281 0.81170 0.16276 0.07605 0.20933 1.17430 0.81410 0.74687 0.55916 0.90474 0.80731 0.94006 0.10063 0.23083 0.16895 1.17429 0.81410 0.74603 0.55297 0.85924 0.88618 0.90869 0.22322 0.09931 0.18636 1.17430 0.81409 0.74713 0.55073 0.92490 0.80944 0.91537 0.16511 0.24324 0.08268 1.17430 0.81409 0.74714 0.55366 0.84741 0.91762 0.88630 0.18969 0.19238 0.11896 1.17438 0.81408 0.75392 0.52836 0.92478 0.89376 0.80512 0.03290 0.10594 0.22333 1.17438 0.81408 0.75408 0.53624 0.93481 0.88965 0.79995 0.14108 0.04839 0.16396 1.17443 0.81396 0.78404 0.28190 0.74380 0.82226 0.96250 0.02144 0.16084 -0.09953 1.17444 0.81395 0.78466 0.28031 0.79467 0.79584 0.93677 0.10728 0.02036 -0.04375 1.17439 0.81412 0.75486 0.53505 0.91221 0.90430 0.80508 -0.00441 0.15901 0.19444 0.51772 0.22490 0.51761 0.21583 0.51718 0.21892 0.50930 0.22272 0.51671 0.20608 0.51630 0.20582 0.51242 0.22735 0.51359 0.23014 0.51215 0.23118 0.51257 0.23241 0.51897 0.24617 0.51850 0.24549 0.49368 0.17825 0.49691 0.16295 0.51867 0.24487 1.1666 4.8156 0.4369 4.9741 -146.7000 -132.5877 -132.1810 -3.1543 -7.5548 1.5632 -9.5437 4.5685 4.9752 -3.1543 -7.5548 1.5632 -44.5309 54.1609 18.4675 7.8847 49.9837 -16.9350 23.5224 9.5223 -17.3527 -5.8051 -4399.5340 -3700.0769 -1480.0940 -61.9198 -91.4983 -119.6160 128.2744 -34.3470 -133.5835 -1393.5624 -882.6924 -796.6493 59.9647 26.9315 15.4382 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 0 0 308.2169063999998 AuxInfo=1/0/N:24,20,21,14,15,10,12,11,13,16,18,17,19,8,6,7,22,23,9,5,1,2,4,3/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39FFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s4s5;s6;s7;s6;s7;s8;s8;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s20s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.353676 0.000000 6.474099 6.541683 0.000000 7.266413 7.592591 2.297994 0.000000 5.782720 5.792079 2.501501 2.533175 0.000000 4.224551 6.418813 3.014769 3.513594 1.559342 0.000000 6.493006 4.230862 3.059753 3.654295 1.563434 2.546411 0.000000 6.456146 6.513524 3.773453 2.768557 1.554067 2.562987 2.561400 0.000000 6.427573 6.543390 1.266636 1.379213 1.585652 2.513507 2.575182 2.577407 0.000000 3.704862 6.017838 4.146093 4.876484 2.591135 1.417165 2.903497 3.426866 3.795841 0.000000 7.122239 3.704141 4.460147 4.700114 2.590121 3.460961 1.420781 2.890557 3.834998 3.419709 0.000000 3.702209 7.749493 3.193785 3.565349 2.588607 1.419500 3.835500 3.366182 2.857294 2.435691 4.845623 0.000000 6.833847 3.708176 2.874594 4.229991 2.602739 3.274826 1.421571 3.879354 2.993433 3.525521 2.437424 4.395819 0.000000 5.995741 7.561191 4.792690 3.672293 2.608042 2.888465 3.723611 1.416857 3.632878 3.554083 3.871111 3.374510 5.054449 0.000000 7.878090 6.498699 4.382928 3.025912 2.572694 3.893496 3.067234 1.425740 3.190930 4.708190 3.094042 4.705497 4.309540 2.436046 0.000000 2.422084 7.048645 5.129369 5.955482 3.897155 2.466175 4.293517 4.646337 4.924250 1.412413 4.764106 2.824532 4.747017 4.468620 5.995996 0.000000 8.000823 2.421830 5.406948 5.917524 3.900314 4.658142 2.472788 4.290913 4.993635 4.369394 1.412475 6.063315 2.830039 5.244716 4.312745 5.590907 0.000000 2.421801 8.587760 4.385560 4.927388 3.895420 2.468428 4.977344 4.602145 4.234567 2.827774 5.882404 1.410793 5.429910 4.327745 5.994280 2.461120 7.007627 0.000000 7.745820 2.424529 4.179160 5.542861 3.904950 4.519273 2.467689 5.012512 4.369979 4.454257 2.821683 5.706343 1.411207 6.174992 5.255504 5.578529 2.458431 6.629714 0.000000 7.085666 8.453386 6.030675 4.550574 3.907014 4.301702 4.884109 2.464508 4.807358 4.869277 4.770639 4.692194 6.267440 1.415366 2.813685 5.693497 6.056618 5.543483 7.301296 0.000000 8.736248 7.517688 5.706159 4.042799 3.882036 5.031080 4.403048 2.470651 4.479048 5.766123 4.165877 5.723074 5.681429 2.820741 1.410224 6.957383 5.271154 6.922251 6.540131 2.438677 0.000000 1.410202 8.251621 5.196467 5.943727 4.372602 2.814357 5.127033 5.097053 5.066432 2.417782 5.815638 2.415553 5.544278 4.769122 6.513365 1.403410 6.776614 1.404454 6.545179 5.968628 7.436462 0.000000 8.266345 1.410979 5.260628 6.238352 4.381253 5.062313 2.819900 5.146808 5.174903 4.789541 2.416194 6.397957 2.420947 6.224481 5.227308 5.936179 1.402974 7.307717 1.403945 7.183531 6.338498 7.079714 0.000000 8.395166 8.443542 6.424271 4.712431 4.414074 5.203367 5.169236 2.860633 5.160554 5.840647 4.903589 5.725097 6.540304 2.454369 2.449777 6.835867 6.077980 6.738026 7.468483 1.411582 1.415821 7.210302 7.243087 0.000000 4.580958 5.096750 4.553682 5.291860 2.793506 2.179567 2.539802 3.536189 4.173281 1.093448 2.681198 3.431872 3.184210 3.832906 4.614573 2.162752 3.437587 3.921110 3.847074 5.045618 5.663109 3.405447 3.931652 5.852381 0.000000 7.175868 4.576200 5.028979 4.820704 2.790238 3.617227 2.184878 2.498901 4.177807 3.585899 1.093638 4.938694 3.435499 3.225635 2.639962 4.873041 2.158001 5.950091 3.915153 3.912969 3.449215 5.890091 3.401256 4.017637 2.918912 0.000000 4.578003 8.280203 2.881191 2.874041 2.790258 2.183834 4.204034 3.427918 2.508410 3.433445 5.312471 1.094850 4.741223 3.526395 4.607138 3.919295 6.585115 2.159989 6.127731 4.730760 5.580657 3.403730 6.899383 5.639519 4.346199 5.392920 0.000000 6.640380 4.592424 2.113564 3.951609 2.791051 3.272368 2.173076 4.247079 2.664023 3.747182 3.427189 4.098458 1.092684 5.389396 4.784757 4.827220 3.922619 5.105645 2.172069 6.674734 6.193507 5.385337 3.413881 7.024365 3.699289 4.340335 4.318680 0.000000 4.963276 7.865844 4.869077 4.095786 2.823055 2.475915 4.014765 2.177998 3.866478 2.998631 4.292841 2.733427 5.232738 1.093592 3.433244 3.645224 5.637161 3.431037 6.386854 2.170556 3.914221 3.803863 6.528174 3.437820 3.507794 3.761472 3.091869 5.468402 0.000000 8.430827 5.915624 4.117064 3.012589 2.753919 4.266948 2.839713 2.183284 3.088892 5.086524 2.942108 5.157560 3.847816 3.431185 1.096200 6.453721 3.965970 6.510227 4.676382 3.909707 2.170316 7.032286 4.696756 3.438918 4.892130 2.815044 5.022058 4.336665 4.343678 0.000000 2.648747 7.085439 6.074512 6.975929 4.781922 3.463121 4.930409 5.475629 5.903511 2.192272 5.183662 3.918167 5.310459 5.261996 6.765802 1.093785 5.799834 3.444688 5.917716 6.392798 7.679201 2.169900 6.126520 7.523991 2.510581 5.289789 5.012841 5.496335 4.460441 7.209396 0.000000 8.660367 2.649906 6.457725 6.789030 4.780871 5.504358 3.468879 4.914098 5.958994 5.097332 2.192155 6.919859 3.923653 5.720669 4.803513 6.239053 1.093763 7.813517 3.443345 6.339536 5.528216 7.490596 2.170729 6.262934 4.094392 2.502932 7.473156 5.016179 6.157826 4.531014 6.324752 0.000000 2.647831 9.622233 4.942602 5.381336 4.779624 3.466023 5.956114 5.410150 4.870834 3.921310 6.916921 2.192191 6.359027 5.051341 6.763787 3.444434 8.067025 1.093703 7.590558 6.157400 7.623975 2.170758 8.338159 7.368030 5.014545 6.965663 2.508132 5.922318 4.151466 7.298795 4.334907 8.886858 0.000000 8.243964 2.651729 4.578666 6.207898 4.789205 5.298436 3.463602 6.000260 5.022840 5.227338 3.915474 6.364433 2.188268 7.175119 6.244273 6.221748 3.442459 7.211084 1.093920 8.338566 7.549975 7.120935 2.170385 8.512200 4.694709 5.008830 6.754688 2.521214 7.337728 5.600181 6.516567 4.334914 8.115619 0.000000 7.050432 9.327722 6.875251 5.429252 4.780855 4.899300 5.804351 3.449953 5.690601 5.336567 5.666377 5.115186 7.178804 2.174387 3.909293 5.931406 6.922685 5.733809 8.215092 1.095662 3.435012 6.092761 8.076986 2.177752 5.589836 4.773739 5.200736 7.561244 2.487999 5.005291 6.563371 7.145430 6.247797 9.251202 0.000000 9.810772 7.769557 6.362808 4.658909 4.744541 6.011270 5.072176 3.457850 5.191621 6.743613 4.740513 6.730760 6.249404 3.916408 2.172108 7.979697 5.662231 7.969339 6.979135 3.435044 1.095722 8.496422 6.698374 2.182666 6.559547 4.086547 6.532288 6.792414 5.009911 2.491160 8.679618 5.821503 8.663711 7.953111 4.346159 0.000000 7.852707 8.230502 2.499880 1.020450 3.462818 4.331315 4.478031 3.786027 2.059297 5.713841 5.591329 4.186269 4.829737 4.637642 3.928588 6.721298 6.733589 5.466790 6.104767 5.445806 4.851298 6.586243 6.919931 5.544598 6.175639 5.785257 3.341819 4.379495 5.014472 3.788559 7.762421 7.636465 5.772762 6.640714 6.282855 5.345206 0.000000 7.526800 7.849681 3.225252 1.019200 2.707275 3.761661 3.883657 2.336001 2.108045 5.066978 4.676615 3.887598 4.729219 3.097789 2.388052 6.167803 5.959807 5.231798 5.996286 3.740415 3.174241 6.203933 6.491615 3.779631 5.427992 4.571608 3.257187 4.650287 3.711357 2.621262 7.164112 6.714849 5.704072 6.773267 4.637388 3.812217 1.767485 0.000000 9.264054 9.309762 7.481054 5.667650 5.509484 6.265535 6.226774 3.956088 6.215082 6.855778 5.863495 6.732084 7.597776 3.448495 3.443612 7.789373 6.954291 7.681397 8.476267 2.181700 2.184483 8.140566 8.169127 1.095457 6.848199 4.925138 6.619724 8.103437 4.342257 4.343905 8.433256 7.022723 8.258200 9.526242 2.515592 2.519871 6.432531 4.691687 0.000000 0.2532035 0.2040818 0.1501968 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= 261 262 262 262 263 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 79155 LenC2= 13462 LenP2D= 43328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.84D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 263 263 264 264 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1099.04666867228 -1099.06236830517 -0.015699632892 -1099.29302782344 -0.230659518266 -1099.21798492265 0.075042900791 -1099.40101774705 -0.183032824402 -1099.40933198203 -0.008314234984 -1099.41098880885 -0.001656826816 -1099.41140444397 -0.000415635122 -1099.41142998959 -0.000025545618 -1099.41171680478 -0.000286815196 -1099.41171672707 0.000000077712 -1099.41171734684 -0.000000619772 -1099.41171767645 -0.000000329604 -1099.41171774899 -0.000000072547 -1099.41171775332 -0.000000004327 -1099.41171775372 -0.000000000399 -1099.41171775373 -0.000000000005 -1099.41171775371 0.000000000010 -1099.41171775 18 1.095319673631e+03 -6.562409458181e+03 2.371119932828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.58964143e-01 1.89459271e+00 1.71900698e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.052964169 -0.021844127 0.017265529 -0.037183044 -0.044929478 0.016034434 -0.033771900 -0.036584291 -0.044889127 -0.002209213 -0.002425108 0.008366047 -0.001920477 0.002180157 -0.002463526 -0.000969095 0.004462497 -0.002840493 -0.002029841 0.006430350 -0.004197062 0.002367586 -0.006384545 0.000622841 0.032720894 0.038292521 0.021043836 -0.004969765 0.001950242 0.004640968 0.001151698 0.004767534 0.005272174 -0.000346417 0.000127892 -0.008384494 0.007458135 -0.004664934 -0.010679150 0.008087385 0.000629454 0.001162493 -0.005599707 -0.003071174 -0.003390734 -0.001333982 -0.000283726 0.003678897 -0.000358588 0.000377071 0.003078979 0.001684323 -0.001530763 -0.003165044 0.001187560 -0.001303359 -0.001970681 0.007199641 0.006707778 0.004681481 -0.009794603 0.002674548 -0.002174118 -0.033223304 0.014153522 -0.011598765 0.022907640 0.028752273 -0.010048948 -0.002976296 0.009997763 0.005125094 -0.000597577 -0.000000682 0.000915138 -0.000400242 0.001867052 -0.000054829 -0.001076079 0.001749543 -0.000422456 -0.002013433 -0.000332691 0.004860092 0.001748351 -0.002044347 0.000210450 -0.001151183 -0.001506448 -0.001127544 0.002889643 -0.001344608 0.002306350 -0.002733841 -0.002320879 0.002714665 0.003734839 -0.001663973 0.000177245 -0.001935998 -0.003546155 0.000128387 0.002883088 0.002511486 0.001978594 -0.003741535 0.001263281 -0.000502638 -0.001796144 -0.002872393 -0.009707131 0.004296379 0.005640751 0.011317720 -0.001149067 0.004117966 0.002035329 0.052964169 0.012806491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1099.43166473841 -1099.43172609487 -0.000061356461 -1099.43172554713 0.000000547740 -1099.43183052504 -0.000104977910 -1099.43183098443 -0.000000459394 -1099.43183107938 -0.000000094947 -1099.43183159904 -0.000000519663 -1099.43183162439 -0.000000025342 -1099.43183162591 -0.000000001527 -1099.43183162616 -0.000000000247 -1099.43183162625 -0.000000000086 -1099.43183162622 0.000000000027 -1099.43183163 12 1.094004244049e+03 -6.499508802015e+03 2.340431172628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -24.274289 -24.271560 -18.745133 -14.033943 -10.019476 -9.993646 -9.990332 -9.959350 -9.937636 -9.932248 -9.929961 -9.925579 -9.924661 -9.923850 -9.923222 -9.922896 -9.922112 -9.921860 -9.921151 -9.920052 -9.919913 -9.918672 -9.917050 -9.909855 -1.102219 -1.099208 -0.961154 -0.842033 -0.810647 -0.793090 -0.790120 -0.746131 -0.697033 -0.695240 -0.691515 -0.687387 -0.682082 -0.639086 -0.578291 -0.571364 -0.567801 -0.557661 -0.554380 -0.548285 -0.524189 -0.505131 -0.489556 -0.484484 -0.478095 -0.452014 -0.446226 -0.438528 -0.424605 -0.418011 -0.415485 -0.406661 -0.403784 -0.398908 -0.393622 -0.391662 -0.388959 -0.388204 -0.387832 -0.363230 -0.356791 -0.354802 -0.341924 -0.340152 -0.338350 -0.327704 -0.324707 -0.319495 -0.313284 -0.305806 -0.303446 -0.300845 -0.252768 -0.248679 -0.243813 -0.241252 -0.235872 -0.228496 -0.221849 -0.207821 -0.068720 -0.058998 -0.053036 -0.048757 -0.046735 -0.043289 -0.033547 0.045616 0.050515 0.057041 0.073203 0.078083 0.081644 0.086164 0.096185 0.102426 0.106278 0.117499 0.122613 0.126319 0.133140 0.135626 0.142828 0.144547 0.146366 0.151277 0.158217 0.160975 0.168078 0.174941 0.184448 0.192425 0.204771 0.207868 0.218587 0.223936 0.230913 0.234843 0.245295 0.254033 0.257801 0.263264 0.267146 0.278606 0.282412 0.285436 0.292222 0.296479 0.297767 0.304629 0.307467 0.312613 0.324463 0.331601 0.335497 0.339259 0.343138 0.345537 0.350700 0.353887 0.360456 0.364583 0.370345 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 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AuxInfo=1/0/N:24,20,21,14,15,10,12,11,13,16,18,17,19,8,6,7,22,23,9,5,1,2,4,3/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39FFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s4s5;s6;s7;s6;s7;s8;s8;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s20s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000216327 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H15F2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2169063999998 0 1 AuxInfo=1/0/N:24,20,21,14,15,10,12,11,13,16,18,17,19,8,6,7,22,23,9,5,1,2,4,3/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39FFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s4s5;s6;s7;s6;s7;s8;s8;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s20s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17875.inp" -scrdir="/scratch/" chk=000216327-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 000216327 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 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000426 0.000077 0.084453 0.027616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.436720e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1965.6415769009 270 636 270 84 84 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 39 39 39 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 0 0 308.2169063999998 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2.461120 7.007627 0.000000 7.745820 2.424529 4.179160 5.542862 3.904950 4.519273 2.467690 5.012512 4.369979 4.454257 2.821683 5.706343 1.411207 6.174992 5.255504 5.578530 2.458432 6.629714 0.000000 7.085666 8.453386 6.030675 4.550573 3.907014 4.301703 4.884109 2.464509 4.807359 4.869277 4.770639 4.692194 6.267440 1.415366 2.813684 5.693497 6.056618 5.543484 7.301297 0.000000 8.736247 7.517688 5.706159 4.042799 3.882036 5.031081 4.403048 2.470651 4.479049 5.766122 4.165877 5.723074 5.681429 2.820740 1.410224 6.957383 5.271154 6.922252 6.540131 2.438676 0.000000 1.410201 8.251621 5.196466 5.943727 4.372603 2.814358 5.127034 5.097054 5.066433 2.417783 5.815639 2.415553 5.544278 4.769123 6.513366 1.403410 6.776614 1.404454 6.545179 5.968630 7.436463 0.000000 8.266345 1.410979 5.260627 6.238352 4.381252 5.062313 2.819900 5.146807 5.174902 4.789541 2.416193 6.397956 2.420947 6.224481 5.227308 5.936179 1.402974 7.307717 1.403945 7.183530 6.338498 7.079714 0.000000 8.395166 8.443542 6.424271 4.712430 4.414074 5.203367 5.169236 2.860634 5.160554 5.840647 4.903589 5.725097 6.540304 2.454368 2.449777 6.835867 6.077979 6.738026 7.468483 1.411581 1.415820 7.210303 7.243087 0.000000 4.580958 5.096750 4.553682 5.291860 2.793506 2.179567 2.539803 3.536189 4.173281 1.093449 2.681198 3.431872 3.184211 3.832906 4.614573 2.162753 3.437587 3.921110 3.847074 5.045618 5.663109 3.405447 3.931652 5.852381 0.000000 7.175868 4.576199 5.028979 4.820704 2.790239 3.617227 2.184878 2.498901 4.177807 3.585899 1.093638 4.938694 3.435498 3.225636 2.639963 4.873041 2.158000 5.950091 3.915153 3.912970 3.449215 5.890092 3.401256 4.017637 2.918912 0.000000 4.578003 8.280202 2.881191 2.874041 2.790258 2.183834 4.204034 3.427917 2.508410 3.433444 5.312471 1.094850 4.741223 3.526396 4.607138 3.919295 6.585115 2.159990 6.127731 4.730760 5.580657 3.403730 6.899382 5.639519 4.346199 5.392920 0.000000 6.640380 4.592423 2.113563 3.951609 2.791050 3.272368 2.173075 4.247078 2.664022 3.747182 3.427189 4.098458 1.092683 5.389395 4.784757 4.827220 3.922619 5.105645 2.172069 6.674733 6.193506 5.385337 3.413881 7.024364 3.699289 4.340335 4.318680 0.000000 4.963276 7.865844 4.869077 4.095785 2.823055 2.475915 4.014764 2.177998 3.866478 2.998631 4.292841 2.733427 5.232738 1.093592 3.433243 3.645224 5.637160 3.431037 6.386854 2.170556 3.914220 3.803864 6.528173 3.437820 3.507794 3.761472 3.091869 5.468401 0.000000 8.430826 5.915624 4.117063 3.012588 2.753918 4.266948 2.839713 2.183283 3.088891 5.086523 2.942108 5.157559 3.847815 3.431185 1.096200 6.453721 3.965970 6.510227 4.676382 3.909707 2.170316 7.032286 4.696755 3.438918 4.892130 2.815044 5.022058 4.336664 4.343678 0.000000 2.648747 7.085439 6.074512 6.975929 4.781922 3.463121 4.930410 5.475629 5.903512 2.192272 5.183662 3.918168 5.310459 5.261997 6.765802 1.093785 5.799835 3.444687 5.917716 6.392798 7.679201 2.169900 6.126520 7.523991 2.510581 5.289790 5.012841 5.496335 4.460441 7.209396 0.000000 8.660367 2.649906 6.457725 6.789029 4.780871 5.504358 3.468879 4.914097 5.958994 5.097333 2.192155 6.919859 3.923653 5.720669 4.803513 6.239053 1.093763 7.813517 3.443345 6.339536 5.528216 7.490596 2.170729 6.262934 4.094392 2.502932 7.473156 5.016179 6.157826 4.531014 6.324752 0.000000 2.647831 9.622233 4.942602 5.381336 4.779624 3.466023 5.956114 5.410151 4.870835 3.921310 6.916922 2.192192 6.359028 5.051341 6.763787 3.444435 8.067026 1.093703 7.590559 6.157400 7.623975 2.170758 8.338158 7.368030 5.014545 6.965664 2.508132 5.922318 4.151466 7.298795 4.334907 8.886858 0.000000 8.243964 2.651729 4.578666 6.207898 4.789205 5.298435 3.463602 6.000260 5.022840 5.227338 3.915474 6.364433 2.188268 7.175119 6.244273 6.221748 3.442460 7.211084 1.093920 8.338566 7.549976 7.120935 2.170385 8.512199 4.694710 5.008830 6.754688 2.521214 7.337728 5.600181 6.516567 4.334914 8.115619 0.000000 7.050432 9.327722 6.875251 5.429251 4.780855 4.899300 5.804351 3.449953 5.690602 5.336567 5.666377 5.115186 7.178804 2.174387 3.909293 5.931406 6.922685 5.733809 8.215092 1.095662 3.435011 6.092762 8.076985 2.177752 5.589836 4.773739 5.200736 7.561243 2.487999 5.005291 6.563371 7.145429 6.247797 9.251201 0.000000 9.810772 7.769557 6.362809 4.658908 4.744541 6.011271 5.072176 3.457851 5.191621 6.743613 4.740513 6.730760 6.249404 3.916408 2.172108 7.979697 5.662231 7.969340 6.979136 3.435044 1.095723 8.496423 6.698374 2.182666 6.559547 4.086548 6.532288 6.792414 5.009911 2.491161 8.679619 5.821503 8.663712 7.953111 4.346159 0.000000 7.852707 8.230502 2.499880 1.020450 3.462818 4.331315 4.478031 3.786027 2.059297 5.713841 5.591330 4.186269 4.829737 4.637642 3.928588 6.721298 6.733589 5.466790 6.104768 5.445805 4.851298 6.586243 6.919931 5.544598 6.175640 5.785257 3.341819 4.379495 5.014471 3.788558 7.762421 7.636465 5.772762 6.640715 6.282855 5.345206 0.000000 7.526800 7.849681 3.225252 1.019199 2.707274 3.761661 3.883656 2.336000 2.108045 5.066977 4.676615 3.887597 4.729219 3.097789 2.388052 6.167803 5.959807 5.231798 5.996286 3.740414 3.174241 6.203933 6.491614 3.779631 5.427992 4.571608 3.257187 4.650286 3.711357 2.621262 7.164112 6.714849 5.704072 6.773268 4.637387 3.812217 1.767485 0.000000 9.264054 9.309762 7.481054 5.667649 5.509484 6.265535 6.226774 3.956088 6.215082 6.855778 5.863495 6.732084 7.597776 3.448494 3.443612 7.789373 6.954291 7.681398 8.476267 2.181699 2.184483 8.140567 8.169127 1.095457 6.848199 4.925139 6.619724 8.103437 4.342256 4.343905 8.433257 7.022723 8.258200 9.526242 2.515592 2.519871 6.432531 4.691687 0.000000 C20H15F2NO 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 0 0 308.2169063999998 AuxInfo=1/0/N:24,20,21,14,15,10,12,11,13,16,18,17,19,8,6,7,22,23,9,5,1,2,4,3/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39FFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s4s5;s6;s7;s6;s7;s8;s8;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s20s21;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2532035 0.2040818 0.1501968 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= 15225 NPrTT= 79155 LenC2= 13462 LenP2D= 43328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.84D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 263 263 264 264 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1099.08762878954 -1099.03192889283 0.055699896700 -1099.27863822324 -0.246709330409 -1099.32652709682 -0.047888873576 -1099.42577111584 -0.099244019023 -1099.42969408055 -0.003922964707 -1099.43131220143 -0.001618120874 -1099.43156399811 -0.000251796682 -1099.43158506617 -0.000021068066 -1099.43191914428 -0.000334078111 -1099.43191963258 -0.000000488290 -1099.43191957182 0.000000060757 -1099.43192001175 -0.000000439935 -1099.43192007481 -0.000000063054 -1099.43192007770 -0.000000002892 -1099.43192007776 -0.000000000064 -1099.43192007789 -0.000000000127 -1099.43192007788 0.000000000012 -1099.43192008 18 1.094003657798e+03 -6.499508145125e+03 2.340430990349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212136. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 4.43D+02 6.62D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.16D+02 1.37D+00. 117 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 6.56D-01 5.37D-02. 117 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 4.66D-04 1.52D-03. 98 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.21D-07 2.27D-05. 19 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.36D-11 2.78D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 3.03D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 588 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.489 -3.042 230.835 -3.277 -10.227 180.494 446.107 -5.813 428.518 -11.368 -29.375 368.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5000.500S 2017-11-22T18:46:39.000+01:00 -24.27429 -24.27156 -18.74514 -14.03395 -10.01948 -9.99365 -9.99034 -9.95936 -9.93765 -9.93226 -9.92997 -9.92558 -9.92466 -9.92385 -9.92323 -9.92289 -9.92211 -9.92186 -9.92115 -9.92005 -9.91992 -9.91868 -9.91705 -9.90986 -1.10222 -1.09921 -0.96116 -0.84204 -0.81065 -0.79309 -0.79014 -0.74613 -0.69703 -0.69524 -0.69151 -0.68738 -0.68208 -0.63909 -0.57829 -0.57137 -0.56780 -0.55766 -0.55438 -0.54828 -0.52419 -0.50514 -0.48956 -0.48450 -0.47810 -0.45201 -0.44623 -0.43853 -0.42461 -0.41801 -0.41549 -0.40666 -0.40378 -0.39891 -0.39362 -0.39166 -0.38896 -0.38820 -0.38783 -0.36323 -0.35679 -0.35480 -0.34193 -0.34015 -0.33835 -0.32770 -0.32471 -0.31949 -0.31328 -0.30581 -0.30345 -0.30085 -0.25277 -0.24868 -0.24381 -0.24125 -0.23587 -0.22850 -0.22185 -0.20782 -0.06872 -0.05899 -0.05304 -0.04876 -0.04673 -0.04329 -0.03354 0.04561 0.05051 0.05704 0.07320 0.07808 0.08164 0.08616 0.09618 0.10242 0.10627 0.11750 0.12261 0.12631 0.13314 0.13563 0.14282 0.14455 0.14636 0.15127 0.15822 0.16097 0.16808 0.17494 0.18445 0.19243 0.20478 0.20786 0.21859 0.22393 0.23089 0.23484 0.24529 0.25404 0.25780 0.26327 0.26714 0.27861 0.28242 0.28545 0.29222 0.29647 0.29777 0.30461 0.30747 0.31260 0.32445 0.33159 0.33550 0.33925 0.34314 0.34553 0.35069 0.35387 0.36046 0.36455 0.37034 0.38079 0.38578 0.38690 0.38975 0.39371 0.39815 0.40494 0.41438 0.41586 0.42097 0.42237 0.42606 0.43128 0.43469 0.43787 0.44774 0.45331 0.45371 0.47296 0.48515 0.48945 0.49900 0.50909 0.51757 0.52616 0.53243 0.53401 0.54008 0.55777 0.56978 0.57772 0.58318 0.60103 0.60586 0.61333 0.61634 0.62223 0.62906 0.63117 0.64933 0.65825 0.67420 0.67733 0.68661 0.70758 0.71920 0.74780 0.75251 0.75610 0.77879 0.79174 0.82942 0.84465 0.85012 0.87094 0.89674 0.89765 0.90147 0.90680 0.90830 0.92321 0.92663 0.93360 0.93922 0.94227 0.95350 0.96376 0.97495 0.98539 0.99275 1.01127 1.02350 1.03739 1.05117 1.06072 1.06909 1.09223 1.10052 1.11489 1.15368 1.16739 1.17992 1.19268 1.22735 1.24855 1.26583 1.28586 1.29600 1.35069 1.39111 1.41690 1.43264 1.46850 1.48983 1.50465 1.52600 1.77242 1.93826 1.94063 22.25637 22.34445 22.37203 22.49119 22.52881 22.53363 22.54129 22.56082 22.56671 22.57313 22.63534 22.65618 22.66754 22.67391 22.68477 22.69017 22.76152 22.76808 22.77298 22.77679 31.46537 41.57905 52.99212 52.99434 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 38 39 F F O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.205525 -0.206919 -0.261818 -0.620086 -0.068087 0.361729 0.318518 0.228342 0.159847 -0.335981 -0.340128 -0.315642 -0.328497 -0.344615 -0.389997 -0.396425 -0.406842 -0.398988 -0.396220 -0.251759 -0.251219 0.323788 0.319486 -0.241738 0.262535 0.266541 0.253161 0.306877 0.260611 0.282304 0.256376 0.256284 0.256394 0.255061 0.231592 0.235948 0.332615 0.358195 0.234282 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 24 F F O N C C C C C C C C C C C C C C C C C C C C -0.205525 -0.206919 -0.261818 0.070724 -0.068087 0.361729 0.318518 0.228342 0.159847 -0.073447 -0.073588 -0.062481 -0.021620 -0.084004 -0.107693 -0.140049 -0.150558 -0.142594 -0.141158 -0.020167 -0.015271 0.323788 0.319486 -0.007457 0.00000 -2.68967345e-01 2.31033267e+00 -1.59111438e-01 2.38489154e+02 -3.04230718e+00 2.30834580e+02 -3.27673423e+00 -1.02267298e+01 1.80493748e+02 -5.9714 -0.0006 0.0002 0.0004 4.5284 7.2482 25.4093 29.9998 43.7024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1368 29.2397 43.6580 47.0018 59.3291 66.1965 94.9876 131.5257 152.4697 179.3523 180.7614 238.9773 253.1483 256.5749 287.9543 314.9998 352.4285 359.9966 380.1268 395.3999 402.6379 407.2109 411.6180 416.6902 488.2047 501.2639 530.9658 539.8156 566.2546 568.3392 598.7462 611.2555 616.7650 628.9084 632.2535 650.8101 705.0000 711.0823 724.1348 730.8401 762.3314 790.3842 796.1275 816.4211 820.0940 828.5412 840.8564 863.9383 905.5355 911.4094 915.0591 948.2220 953.0619 958.9608 967.7482 988.1220 989.9118 994.0316 1001.9107 1007.3024 1008.6419 1030.9269 1069.0668 1088.3548 1112.9217 1115.7732 1144.5524 1156.4936 1161.8999 1172.4482 1175.4802 1191.0310 1199.1108 1210.0388 1210.4505 1299.7339 1301.4407 1309.5621 1322.8791 1361.2542 1367.1006 1372.9664 1403.4522 1404.2294 1433.1635 1479.7123 1489.3373 1493.4229 1566.1249 1584.8509 1594.8699 1599.2542 1605.9432 1607.7758 1610.5393 1628.5285 3124.6522 3133.4203 3142.6605 3145.4410 3153.1834 3156.4985 3159.3364 3161.5227 3170.8679 3174.2749 3174.7902 3177.9725 3178.5871 3500.9687 3654.3834 4.2650 4.5638 7.3722 4.7319 6.5699 5.3180 4.4445 6.5915 7.6190 7.2284 8.0135 7.1230 6.8508 6.5068 5.6731 5.6587 7.1748 5.9755 5.5599 4.9265 4.2235 2.9444 3.0527 3.1012 4.3111 3.5658 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