Gaussian 09 GINC-KIMIK2123 CBGUSER 000059950 EM64L-G09RevD.01 26-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 243.17170319999985 0 1 AuxInfo=1/0/N:18,19,13,14,11,12,15,16,7,8,9,6,17,10,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,19.1/rA:40FO1NNCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s4s6;s5;s2s3s5;s9;s9;s3;s3;s11;s12;s1s15s16;s13;s14;s6;s7;s7;s8;s8;s11;s12;s4;s4;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17620.inp" -scrdir="/scratch/" chk=000059950.chk nprocshared=8 mem=31GB #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 000059950 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 19 16 14 14 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 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 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 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 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 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 17 10 10 13 14 8 27 28 6 7 9 10 7 8 20 21 22 23 24 11 12 15 25 16 26 18 29 30 19 31 32 17 33 17 34 35 36 37 38 39 40 1.3394 1.2283 1.399 1.4566 1.46 1.447 1.0194 1.0193 1.4947 1.4944 1.4827 1.495 1.5005 1.4854 1.0855 1.0836 1.0857 1.0978 1.0924 1.3985 1.3987 1.3949 1.0869 1.3949 1.0853 1.5147 1.0958 1.0951 1.5147 1.0856 1.0966 1.3949 1.0858 1.3948 1.086 1.0943 1.0948 1.0951 1.0949 1.0944 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 10 10 13 8 8 27 6 6 7 7 9 5 5 7 7 8 5 5 6 6 21 4 4 4 6 6 23 5 5 11 2 2 3 9 9 15 9 9 16 3 3 3 18 18 29 3 3 3 19 19 31 11 11 17 12 12 17 1 1 15 13 13 13 35 35 36 14 14 14 38 38 39 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 14 14 27 28 28 9 10 9 10 10 8 20 8 20 20 21 22 21 22 22 6 23 24 23 24 24 11 12 12 3 5 5 15 25 25 16 26 26 18 29 30 29 30 30 19 31 32 31 32 32 17 33 33 17 34 34 15 16 16 35 36 37 36 37 37 38 39 40 39 40 40 122.213 122.2098 115.5772 109.9533 109.5624 105.9219 120.3572 116.2375 118.6446 116.4843 114.391 120.8685 119.2083 118.8705 115.5808 112.6493 122.7897 119.3579 115.2614 117.7114 111.9715 112.5661 106.9688 110.0252 107.162 114.9722 104.4693 120.261 120.2616 119.4774 124.7754 117.8821 117.3425 120.2598 120.8112 118.9269 120.2613 122.4091 117.3271 111.4864 108.4061 109.7847 108.4991 111.0711 107.4623 111.487 112.0856 108.5142 109.717 109.4302 105.3949 120.0023 120.0224 119.9752 119.999 120.0469 119.954 120.0002 119.9996 120.0003 110.4088 111.297 111.0838 108.1439 108.1638 107.6159 111.2286 111.4581 110.3661 107.4805 107.9849 108.1809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 10 10 10 14 14 14 10 10 10 13 13 13 27 27 27 28 28 28 9 9 10 10 9 9 10 10 6 6 7 7 10 10 6 6 7 7 9 9 8 8 20 20 5 5 5 7 7 7 20 20 20 5 5 12 12 5 5 11 11 9 9 25 25 9 9 26 26 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 11 11 33 33 12 12 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 2 5 2 5 18 29 30 18 29 30 19 31 32 19 31 32 6 23 24 6 23 24 8 20 8 20 21 22 21 22 11 12 11 12 11 12 2 3 2 3 2 3 21 22 21 22 4 23 24 4 23 24 4 23 24 15 25 15 25 16 26 16 26 17 33 17 33 17 34 17 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 16 1 16 1 15 1 15 -30.0008 149.9349 149.9982 -30.0661 -89.9986 29.3658 146.4824 90.0024 -150.6332 -33.5167 -89.9983 33.4383 149.4152 90.0008 -146.5626 -30.5858 -60.9132 56.5312 169.4394 -176.9362 -59.4918 53.4164 144.5661 -3.4475 -0.7421 -148.7557 8.255 -142.5547 151.1829 0.3732 -85.9161 94.0949 -156.3399 23.6711 59.99 -119.999 57.3111 -122.6292 125.4568 -54.4834 -90.0561 90.0037 -134.3204 1.3365 4.3977 140.0547 -109.9395 132.7306 17.117 179.8418 62.5119 -53.1016 39.994 -77.3358 167.0506 -179.9983 0.5294 -0.0092 -179.4815 -179.9974 0.5985 0.0135 -179.3906 0.0029 -179.8859 179.4851 -0.4037 -0.0116 -179.8537 179.4221 -0.42 178.8529 -61.0374 58.8577 59.5437 179.6534 -60.4514 -58.3616 61.7481 -178.3567 -60.6425 59.287 179.5206 174.585 -65.4855 54.7481 59.4055 179.3349 -60.4314 179.9992 -0.001 -0.1119 179.8879 -179.9949 0.0053 -0.1526 179.8476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11203 LenP2D= 36362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.66D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00346 0.00439 0.00516 0.00574 0.00699 0.00984 0.01123 0.01230 0.01681 0.01956 0.02117 0.02133 0.02145 0.02148 0.02156 0.02156 0.02157 0.02163 0.02192 0.02339 0.02670 0.02989 0.03522 0.03812 0.03860 0.04413 0.04947 0.05071 0.05364 0.05543 0.05593 0.05651 0.05793 0.05809 0.05848 0.06184 0.08915 0.09475 0.09642 0.09840 0.10420 0.12800 0.12959 0.13135 0.13326 0.15087 0.15338 0.15826 0.15942 0.15971 0.15996 0.16000 0.16017 0.16030 0.16071 0.16085 0.16353 0.16728 0.18015 0.20135 0.21862 0.21938 0.22117 0.22522 0.23095 0.23754 0.24891 0.24994 0.25164 0.25430 0.25575 0.27413 0.29361 0.30993 0.31123 0.31512 0.33358 0.33962 0.34063 0.34159 0.34189 0.34210 0.34261 0.34294 0.34314 0.34317 0.34411 0.34649 0.35050 0.35173 0.35282 0.35296 0.35316 0.35355 0.35472 0.35563 0.35728 0.36649 0.37363 0.37967 0.41696 0.42199 0.42398 0.44024 0.44887 0.45842 0.46101 0.46315 0.46476 0.47211 0.52138 0.56038 0.89051 RFO step: Lambda=-6.28820346D-08. 1 2 0.00050172 0.00000019 0.00000035 0.00000032 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 A68 A69 A70 A71 A72 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 2.66783 2.42072 2.62042 2.81025 2.79854 2.78557 1.93678 1.94502 2.93199 2.91388 2.86602 2.89646 2.89448 2.88172 2.07169 2.06838 2.07141 2.09415 2.11439 2.68756 2.67856 2.66438 2.06953 2.67172 2.07019 2.91621 2.08444 2.08804 2.92129 2.07902 2.09432 2.65761 2.06717 2.65261 2.06717 2.08903 2.08920 2.08461 2.08746 2.08431 2.08961 2.05265 2.18783 2.04177 1.98822 1.92110 1.97057 2.04423 2.05261 2.09604 2.09812 1.96415 2.14571 1.98300 2.10568 2.03543 1.97552 2.08022 2.04632 2.07261 2.03602 1.99306 1.92928 1.89718 1.99127 1.87971 1.89990 1.86229 2.07304 2.13869 2.07146 2.10042 2.10771 2.07445 2.11301 2.07694 2.09323 2.11502 2.09328 2.07488 1.95531 1.88315 1.88533 1.91390 1.93141 1.89301 1.97552 1.89753 1.88510 1.91593 1.91510 1.87155 2.06391 2.12390 2.09536 2.06175 2.12534 2.09609 2.07133 2.07066 2.14120 1.92514 1.94548 1.92062 1.88575 1.88836 1.89712 1.94821 1.93281 1.91866 1.89109 1.88074 1.89058 -0.05800 3.12042 3.03558 -0.06918 -1.50170 0.60666 2.64982 1.68384 -2.49099 -0.44783 -1.77434 0.35953 2.38488 1.31951 -2.82981 -0.80445 -2.83179 -0.77218 1.30350 1.21780 -3.00578 -0.93011 2.44908 -0.04138 0.02433 -2.46613 -0.05096 -2.57560 2.53609 0.01145 -1.47186 1.66852 -2.66900 0.47138 0.98773 -2.15508 0.83747 -2.34111 2.03883 -1.13975 -1.61858 1.48603 -2.40753 0.08799 0.10564 2.60115 -1.43754 2.77537 0.76256 -2.69484 1.51807 -0.49474 1.05537 -1.01490 -3.02771 -3.13945 0.00442 0.00331 -3.13601 -3.13758 0.00792 0.00280 -3.13489 -0.00562 -3.13933 3.13368 -0.00003 -0.00631 3.13782 3.13142 -0.00764 -3.12103 -1.02616 1.07999 1.07171 -3.11661 -1.01046 -1.01589 1.07898 -3.09806 -1.01238 1.09625 -3.09843 -3.13596 -1.02733 1.06118 1.09465 -3.07990 -0.99139 -3.13791 0.00195 -0.00407 3.13579 -3.13939 0.00393 -0.00029 -3.14016 -0.00002 0.00001 -0.00005 -0.00001 0.00002 -0.00004 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00004 0.00001 0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 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 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 -0.00013 -0.00004 0.00007 -0.00003 0.00002 0.00007 0.00013 0.00002 -0.00019 0.00017 0.00000 0.00015 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00004 -0.00001 0.00003 0.00002 -0.00001 0.00006 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00005 -0.00005 0.00002 -0.00012 -0.00012 0.00017 -0.00021 0.00019 -0.00032 0.00012 0.00012 -0.00010 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0.00037 0.00028 0.00027 0.00031 0.00009 -0.00004 0.00005 -0.00008 -0.00009 0.00005 -0.00008 0.00005 -0.00009 0.00001 -0.00014 -0.00004 0.00008 -0.00011 0.00001 0.00004 0.00005 0.00007 -0.00024 0.00022 -0.00002 0.00020 -0.00001 0.00001 -0.00001 -0.00004 0.00004 -0.00002 0.00005 0.00000 0.00000 -0.00006 0.00000 0.00003 0.00001 -0.00002 0.00004 0.00000 -0.00003 -0.00004 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00004 0.00012 -0.00014 0.00014 -0.00020 -0.00006 0.00025 -0.00031 0.00030 -0.00041 0.00012 0.00006 -0.00002 0.00036 0.00000 -0.00025 -0.00015 0.00010 -0.00015 0.00007 0.00007 0.00000 0.00013 0.00007 -0.00004 -0.00010 -0.00007 0.00006 -0.00001 -0.00005 0.00003 -0.00002 -0.00003 0.00001 0.00005 -0.00006 0.00003 -0.00009 0.00005 0.00009 0.00002 -0.00004 -0.00006 0.00000 0.00000 -0.00013 0.00004 -0.00009 0.00014 -0.00009 0.00014 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00007 0.00007 -0.00002 -0.00001 0.00002 0.00001 -0.00019 0.00003 -0.00003 -0.00001 0.00009 0.00012 -0.00020 0.00014 0.00050 0.00083 0.00067 0.00066 0.00064 0.00002 0.00002 0.00000 -0.00042 -0.00029 -0.00015 0.00027 0.00040 0.00054 0.00030 0.00033 0.00038 0.00044 0.00047 0.00052 -0.00068 -0.00023 -0.00080 -0.00035 0.00027 0.00020 0.00034 0.00026 -0.00031 -0.00037 -0.00048 -0.00054 -0.00037 -0.00043 0.00033 -0.00001 0.00003 -0.00031 0.00015 -0.00018 -0.00017 -0.00016 -0.00009 -0.00007 0.00018 0.00004 0.00020 -0.00005 -0.00018 -0.00003 -0.00020 -0.00034 -0.00018 0.00007 0.00012 0.00012 0.00018 -0.00006 -0.00005 -0.00012 -0.00011 -0.00004 0.00001 -0.00009 -0.00004 0.00002 0.00003 0.00002 0.00002 -0.00007 -0.00009 -0.00004 -0.00012 -0.00013 -0.00009 -0.00007 -0.00009 -0.00004 0.00092 0.00080 0.00095 0.00085 0.00073 0.00088 0.00064 0.00053 0.00067 0.00004 -0.00006 -0.00001 -0.00011 -0.00003 0.00007 -0.00003 0.00006 2.66773 2.42073 2.62028 2.81021 2.79862 2.78546 1.93679 1.94507 2.93204 2.91394 2.86578 2.89668 2.89446 2.88192 2.07168 2.06839 2.07140 2.09411 2.11442 2.68753 2.67861 2.66438 2.06953 2.67166 2.07019 2.91624 2.08445 2.08802 2.92133 2.07902 2.09429 2.65757 2.06718 2.65265 2.06717 2.08902 2.08921 2.08460 2.08746 2.08428 2.08958 2.05270 2.18795 2.04163 1.98835 1.92090 1.97051 2.04448 2.05230 2.09635 2.09771 1.96427 2.14577 1.98298 2.10604 2.03543 1.97527 2.08007 2.04642 2.07245 2.03609 1.99313 1.92928 1.89732 1.99134 1.87967 1.89980 1.86222 2.07309 2.13868 2.07141 2.10046 2.10769 2.07443 2.11302 2.07699 2.09317 2.11506 2.09319 2.07493 1.95539 1.88317 1.88528 1.91384 1.93141 1.89301 1.97539 1.89758 1.88501 1.91607 1.91500 1.87170 2.06394 2.12388 2.09534 2.06176 2.12534 2.09608 2.07134 2.07068 2.14116 1.92507 1.94555 1.92060 1.88574 1.88838 1.89713 1.94803 1.93283 1.91863 1.89108 1.88083 1.89070 -0.05820 3.12056 3.03608 -0.06835 -1.50103 0.60732 2.65046 1.68386 -2.49098 -0.44783 -1.77477 0.35923 2.38473 1.31978 -2.82941 -0.80391 -2.83149 -0.77185 1.30387 1.21823 -3.00531 -0.92959 2.44840 -0.04161 0.02353 -2.46648 -0.05068 -2.57540 2.53643 0.01171 -1.47217 1.66815 -2.66948 0.47084 0.98736 -2.15551 0.83780 -2.34112 2.03886 -1.14006 -1.61842 1.48584 -2.40770 0.08783 0.10555 2.60108 -1.43737 2.77541 0.76276 -2.69489 1.51789 -0.49476 1.05518 -1.01523 -3.02788 -3.13938 0.00454 0.00344 -3.13583 -3.13764 0.00787 0.00268 -3.13500 -0.00566 -3.13932 3.13358 -0.00007 -0.00628 3.13785 3.13144 -0.00761 -3.12110 -1.02625 1.07995 1.07159 -3.11674 -1.01055 -1.01596 1.07890 -3.09810 -1.01147 1.09705 -3.09748 -3.13511 -1.02660 1.06206 1.09529 -3.07938 -0.99072 -3.13788 0.00189 -0.00409 3.13568 -3.13942 0.00399 -0.00032 -3.14009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.002386 0.000502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029888e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 17 10 10 13 14 8 27 28 6 7 9 10 7 8 20 21 22 23 24 11 12 15 25 16 26 18 29 30 19 31 32 17 33 17 34 35 36 37 38 39 40 1.4118 1.281 1.3867 1.4871 1.4809 1.4741 1.0249 1.0293 1.5515 1.542 1.5166 1.5327 1.5317 1.5249 1.0963 1.0945 1.0961 1.1082 1.1189 1.4222 1.4174 1.4099 1.0951 1.4138 1.0955 1.5432 1.103 1.1049 1.5459 1.1002 1.1083 1.4063 1.0939 1.4037 1.0939 1.1055 1.1056 1.1031 1.1046 1.103 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 10 10 13 8 8 27 6 6 7 7 9 5 5 7 7 8 5 5 6 6 21 4 4 4 6 6 23 5 5 11 2 2 3 9 9 15 9 9 16 3 3 3 18 18 29 3 3 3 19 19 31 11 11 17 12 12 17 1 1 15 13 13 13 35 35 36 14 14 14 38 38 39 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 14 14 27 28 28 9 10 9 10 10 8 20 8 20 20 21 22 21 22 22 6 23 24 23 24 24 11 12 12 3 5 5 15 25 25 16 26 26 18 29 30 29 30 30 19 31 32 31 32 32 17 33 33 17 34 34 15 16 16 35 36 37 36 37 37 38 39 40 39 40 40 117.6084 125.3535 116.9846 113.9165 110.0707 112.9055 117.126 117.6061 120.0945 120.2135 112.5377 122.9401 113.6177 120.6469 116.6215 113.1891 119.1878 117.2454 118.7516 116.6553 114.1936 110.5393 108.7006 114.0915 107.6992 108.8565 106.7012 118.7763 122.538 118.6857 120.3454 120.763 118.8574 121.0663 119.0001 119.9334 121.1819 119.936 118.8817 112.0309 107.8966 108.0212 109.6586 110.6617 108.4615 113.1892 108.7207 108.0083 109.7747 109.727 107.2322 118.2532 121.6903 120.055 118.1298 121.7731 120.0969 118.6783 118.6399 122.6817 110.3026 111.4678 110.0435 108.0456 108.1951 108.697 111.6245 110.7418 109.9314 108.3513 107.7585 108.3225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 14 10 10 10 14 14 14 10 10 10 13 13 13 27 27 27 28 28 28 9 9 10 10 9 9 10 10 6 6 7 7 10 10 6 6 7 7 9 9 8 8 20 20 5 5 5 7 7 7 20 20 20 5 5 12 12 5 5 11 11 9 9 25 25 9 9 26 26 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 11 11 33 33 12 12 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 2 5 2 5 18 29 30 18 29 30 19 31 32 19 31 32 6 23 24 6 23 24 8 20 8 20 21 22 21 22 11 12 11 12 11 12 2 3 2 3 2 3 21 22 21 22 4 23 24 4 23 24 4 23 24 15 25 15 25 16 26 16 26 17 33 17 33 17 34 17 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 16 1 16 1 15 1 -3.323 178.7871 173.9261 -3.9638 -86.0409 34.759 151.8234 96.4767 -142.7235 -25.659 -101.6625 20.5993 136.6438 75.6021 -162.1362 -46.0917 -162.2493 -44.2426 74.6849 69.7745 -172.2187 -53.2912 140.3219 -2.3708 1.3941 -141.2986 -2.9197 -147.5712 145.3073 0.6558 -84.3311 95.5992 -152.9224 27.008 56.5926 -123.477 47.9835 -134.1357 116.8164 -65.3028 -92.7377 85.143 -137.9411 5.0412 6.0527 149.035 -82.3652 159.017 43.6916 -154.4031 86.979 -28.3464 60.4685 -58.1493 -173.4747 -179.8771 0.2532 0.1898 -179.6799 -179.7701 0.4538 0.1603 -179.6158 -0.322 -179.8702 179.5465 -0.0017 -0.3613 179.784 179.4171 -0.4376 -178.8216 -58.7946 61.8788 61.4044 -178.5686 -57.8953 -58.206 61.821 -177.5056 -58.0053 62.8104 -177.5269 -179.6773 -58.8616 60.8012 62.7189 -176.4654 -56.8027 -179.7893 0.1117 -0.2335 179.6676 -179.8739 0.225 -0.0167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 243.17170319999985 AuxInfo=1/0/N:18,19,13,14,11,12,15,16,7,8,9,6,17,10,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,19.1/rA:40FO1NNCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s4s6;s5;s2s3s5;s9;s9;s3;s3;s11;s12;s1s15s16;s13;s14;s6;s7;s7;s8;s8;s11;s12;s4;s4;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.830263 0.000000 6.900033 2.329382 0.000000 8.102372 3.397396 5.046555 0.000000 5.619257 2.336938 2.472584 3.533141 0.000000 6.503861 2.976252 3.601317 2.439229 1.494688 0.000000 6.469985 3.483941 3.043835 3.830150 1.494445 1.500522 0.000000 7.822228 2.917438 3.963780 1.447046 2.592011 1.485350 2.571013 0.000000 4.136557 3.193239 3.306054 4.514173 1.482700 2.583128 2.560503 3.867457 0.000000 6.383525 1.228271 1.399003 3.816855 1.495033 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4.787152 5.480437 5.168196 6.396636 6.264825 5.053472 6.422084 3.189973 4.952035 4.326108 2.968331 2.452366 3.070536 5.879372 1.712004 0.000000 7.778126 2.366091 2.106274 5.246746 4.069326 5.141028 5.116520 5.190326 4.680716 2.566492 4.745719 5.695209 1.103040 3.359790 5.783393 6.598566 6.604670 2.177944 3.842344 6.003142 6.011202 4.987283 6.247834 4.627561 4.324419 6.031443 5.861487 4.397636 0.000000 8.056701 3.728343 2.109295 6.547932 4.592860 5.855021 5.345898 6.147627 5.128644 3.316450 5.521855 5.768296 1.104942 2.569134 6.437758 6.659963 6.930062 2.192182 2.840429 6.760872 6.064012 5.066191 7.126068 5.479495 5.425602 5.866364 7.231217 5.828596 1.791507 0.000000 6.491205 3.937510 2.109346 5.646023 2.513374 3.702444 2.492551 4.672584 3.041334 2.666288 4.256893 3.097341 3.429945 1.100169 5.218530 4.322202 5.212378 4.162671 2.179656 4.435190 2.745333 2.459177 5.376446 4.344976 4.707984 2.660462 6.534143 5.392048 4.187782 3.636297 0.000000 7.837196 4.369606 2.106226 6.533010 3.869778 5.020967 3.923609 5.617454 4.551756 3.319442 5.544222 4.753402 2.677949 1.108266 6.515199 5.857769 6.621046 3.154558 2.185078 5.918324 4.359210 3.476730 6.365510 4.973985 5.798589 4.383569 7.303379 6.148544 3.708062 2.552242 1.777930 0.000000 2.647818 5.150955 5.850529 6.022063 4.720948 5.472482 6.036385 6.438647 3.465309 5.098173 2.192022 3.924042 6.661304 6.288666 1.093900 3.447520 2.171493 7.978864 5.916918 5.155054 6.207395 6.952474 7.256259 7.008947 2.531121 5.019418 6.895546 5.504024 6.195238 7.008164 6.200933 7.387550 0.000000 2.645140 6.689393 6.005951 7.608917 4.766828 5.633534 5.175477 7.134000 3.465450 5.777321 3.926038 2.196404 7.288626 5.408605 3.448238 1.093897 2.169557 8.512219 4.870565 5.339796 4.611083 6.061475 7.685161 7.560079 5.021165 2.519123 8.617380 7.434350 7.489227 7.360880 4.836269 6.342867 4.335853 0.000000 10.114251 4.119606 3.465025 6.418881 5.643753 6.414713 6.147469 6.095674 6.646073 4.221324 7.016922 7.546393 2.188004 4.338304 8.166427 8.636670 8.881737 1.105467 5.175755 7.453104 7.079429 5.563258 6.946787 5.160477 6.611581 7.585078 6.780194 5.779484 2.530435 2.526096 5.174120 3.997620 8.665762 9.430459 0.000000 9.683913 4.085306 2.787010 6.140360 4.830897 5.563243 4.956197 5.424704 5.961481 3.704416 6.674765 6.665032 2.202838 3.250577 7.879233 7.877671 8.386275 1.105558 4.412855 6.639953 5.786319 4.206261 6.159953 4.437878 6.483720 6.476146 6.608169 5.704845 3.106695 2.566628 3.906331 2.664030 8.573209 8.567791 1.789274 0.000000 9.435720 2.898965 2.788107 4.760405 4.356429 4.842392 4.748160 4.358028 5.584697 3.062338 6.039817 6.606513 2.182940 3.912419 7.338528 7.821736 8.106637 1.103126 5.102983 5.897411 5.768084 4.164374 5.173930 3.391528 5.584274 6.639109 5.108999 4.252003 2.502718 3.102426 4.442988 3.800175 7.900727 8.675347 1.788998 1.794727 0.000000 6.630654 4.756995 2.803225 7.431402 4.616977 6.122278 5.353125 6.917262 4.564560 3.928977 5.063557 4.678899 2.978425 2.206480 5.608218 5.268467 5.679534 4.257323 1.104634 6.812090 5.705569 5.358007 7.859679 6.500809 5.398496 4.738179 8.298755 6.785112 3.499460 2.269556 3.107891 2.564351 6.288246 5.744617 4.765705 4.319973 5.050984 0.000000 4.987373 4.396432 2.825318 6.680730 3.561271 5.094157 4.394175 6.177218 3.071033 3.417076 3.641238 2.971372 3.700934 2.194082 4.064263 3.479175 3.967206 5.068185 1.102969 5.568724 4.562577 4.739491 7.078164 6.035000 4.244947 3.180934 7.646394 6.132515 4.049804 3.476736 2.522206 3.104691 4.881595 4.005161 5.811925 5.184058 5.568408 1.789958 0.000000 6.361521 5.566128 3.470038 7.817301 4.592469 6.011603 4.924276 7.049904 4.430559 4.450610 5.288898 4.046796 4.189393 2.185844 5.749663 4.629042 5.433976 5.255568 1.105772 6.596116 4.947595 4.976723 7.838799 6.723726 5.899652 3.764177 8.741615 7.365541 4.889835 3.693571 2.523813 2.501443 6.621308 4.832578 5.960916 5.017754 5.945593 1.785514 1.790556 0.000000 0.4881104 0.2620085 0.2094203 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= 226 226 226 227 227 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11185 LenP2D= 36122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.28D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 229 229 229 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -867.156808111771 -867.165910288171 -0.009102176400 -867.414980541718 -0.249070253547 -866.568708156516 0.846272385203 -867.492971012687 -0.924262856171 -867.574464350146 -0.081493337459 -867.579109250424 -0.004644900278 -867.579324339175 -0.000215088750 -867.579435155927 -0.000110816753 -867.579438373809 -0.000003217882 -867.579428202461 0.000010171348 -867.579428437188 -0.000000234727 -867.579428480922 -0.000000043734 -867.579428691676 -0.000000210754 -867.579428730766 -0.000000039090 -867.579428731917 -0.000000001151 -867.579428731997 -0.000000000080 -867.579428732033 -0.000000000036 -867.579428732 18 8.647723551469e+02 -5.057882067822e+03 1.809222383536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 4160749568 MDV= 3795296313 LenX= 3795296313 LenY= 3795242048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11303746e+00 -5.01722087e-01 -1.54523970e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 9 8 7 7 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 1 1 1 1 1 1 -0.050757292 -0.008787476 0.006388883 0.026079823 0.016218043 0.053716496 -0.004168014 0.007801776 -0.007651838 -0.003585610 0.014635162 0.018884115 -0.019705699 -0.019728265 -0.005569941 0.008714118 0.015220257 0.004709821 0.010154636 -0.000130673 -0.030396376 0.020889595 0.009758328 -0.014418494 0.005032865 0.002098866 -0.003780525 -0.010831225 -0.026166065 -0.023954723 -0.001930190 0.003134682 0.007501797 -0.007927910 -0.003230181 -0.002331721 -0.000081264 0.005479479 0.018650720 0.004542114 -0.002127767 -0.007390627 -0.006514939 0.002810176 0.011903580 -0.010202126 -0.005496538 -0.009061422 0.044020967 0.007335788 -0.006103884 0.006877580 -0.000385807 -0.007688648 -0.006207164 -0.006597441 0.004904502 -0.009403288 0.002732129 0.001713364 -0.007751504 -0.004467968 -0.003901684 0.006838205 -0.003728838 0.001041704 0.008076722 -0.002900208 -0.018398434 -0.002764502 -0.006599984 0.005788326 0.005413543 0.001925930 0.002389798 0.005581405 0.000135611 -0.004096346 -0.010333060 0.006628127 -0.002380182 0.007478455 0.001888135 0.010768824 -0.000538674 0.001087014 0.007133004 -0.000866667 -0.006544658 0.001333141 -0.004308084 0.008522031 -0.004876804 0.005361094 -0.004159824 -0.003955605 -0.004237371 0.001103669 0.005094921 -0.004981168 -0.002515610 -0.003853853 0.006946090 -0.002587951 0.001574377 -0.000191394 -0.003033339 -0.007064868 0.000642001 0.006178794 0.000455461 0.003341153 -0.004456969 0.004511144 -0.004183608 0.004000692 0.002274474 -0.004519614 -0.005049129 -0.003862475 0.053716496 0.011785360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -867.626051222454 -867.626091277095 -0.000040054641 -867.626090399629 0.000000877466 -867.626091523538 -0.000001123909 -867.626091563567 -0.000000040028 -867.626091572574 -0.000000009008 -867.626091572769 -0.000000000195 -867.626091572802 -0.000000000032 -867.626091572757 0.000000000045 -867.626091573 9 8.632740547045e+02 -5.011253884939e+03 1.786810532545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 4160749568 MDV= 3795296313 LenX= 3795296313 LenY= 3795242048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.270336 -18.730762 -14.035140 -13.946844 -9.999901 -9.989227 -9.943337 -9.933095 -9.931392 -9.926108 -9.920001 -9.919611 -9.917754 -9.913338 -9.913221 -9.909401 -9.908014 -9.895833 -9.890962 -1.097839 -0.943816 -0.854085 -0.809984 -0.786368 -0.767535 -0.703606 -0.691655 -0.688959 -0.678781 -0.613309 -0.597013 -0.585021 -0.574180 -0.562439 -0.532538 -0.519105 -0.487934 -0.478279 -0.458439 -0.449258 -0.438714 -0.427724 -0.425280 -0.409906 -0.400466 -0.395720 -0.388377 -0.387460 -0.385042 -0.384213 -0.368311 -0.363298 -0.353542 -0.340927 -0.340411 -0.334844 -0.332781 -0.326847 -0.322530 -0.315322 -0.314368 -0.307324 -0.303484 -0.301552 -0.264194 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221 222 223 224 225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.27034 -18.73076 -14.03514 -13.94684 -9.99990 -9.98923 -9.94334 -9.93309 -9.93139 -9.92611 -9.92000 -9.91961 -9.91775 -9.91334 -9.91322 -9.90940 -9.90801 -9.89583 -9.89096 -1.09784 -0.94382 -0.85408 -0.80998 -0.78637 -0.76753 -0.70361 -0.69165 -0.68896 -0.67878 -0.61331 -0.59701 -0.58502 -0.57418 -0.56244 -0.53254 -0.51910 -0.48793 -0.47828 -0.45844 -0.44926 -0.43871 -0.42772 -0.42528 -0.40991 -0.40047 -0.39572 -0.38838 -0.38746 -0.38504 -0.38421 -0.36831 -0.36330 -0.35354 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13098 0.86133 1.02543 0.91679 1.12994 1.39283 1.39366 0.36575 0.50420 0.48748 1.13247 0.85922 0.96227 0.88976 1.12091 1.21047 1.05498 0.39377 0.39656 0.29587 1.15923 0.83099 0.82130 0.71910 1.06280 0.96974 1.03291 0.27475 0.06031 0.19927 1.15932 0.83116 0.83213 0.77929 1.15489 1.00563 0.91336 0.49261 0.23741 0.17411 1.17419 0.81394 0.72156 0.54485 0.87467 0.90240 0.86288 0.00152 0.08778 -0.02319 1.17432 0.81406 0.73703 0.55260 0.92363 0.83263 0.86398 0.11054 0.02001 0.10841 1.17421 0.81429 0.72549 0.65505 0.94363 0.89505 0.84725 0.28064 0.18045 0.12202 1.17435 0.81424 0.73341 0.64059 0.88497 0.90577 0.83222 0.18024 0.17687 0.08955 1.17438 0.81384 0.75227 0.44232 0.88175 0.80541 0.90171 -0.14005 0.12554 -0.21922 1.17454 0.81390 0.78356 0.32494 0.80565 0.83693 0.83508 0.13525 0.00213 0.09777 1.17439 0.81399 0.75296 0.56461 0.91637 0.78646 0.90869 0.09020 0.21684 0.12591 1.17438 0.81401 0.74920 0.56618 0.90172 0.79278 0.91941 0.05923 0.22162 0.20181 1.17432 0.81426 0.73496 0.62472 0.82549 0.92007 0.88769 0.04742 0.15270 0.15439 1.17431 0.81424 0.73365 0.64555 0.90862 0.87568 0.85035 0.13464 0.10806 0.13548 1.17435 0.81412 0.74947 0.55388 0.90703 0.80298 0.92145 0.07043 0.21906 0.16547 1.17434 0.81413 0.74870 0.54568 0.92415 0.81438 0.89453 0.13418 0.24280 0.09157 1.17454 0.81399 0.78104 0.33341 0.69624 0.85550 0.93034 0.01749 0.14061 -0.06033 1.17425 0.81437 0.72653 0.67955 0.86075 0.93283 0.91275 0.12310 0.23956 0.20747 1.17425 0.81437 0.72617 0.68336 0.89561 0.89839 0.91476 0.16887 0.17937 0.19726 0.51387 0.22083 0.51353 0.24672 0.51181 0.25325 0.51515 0.27565 0.51366 0.31209 0.51118 0.21530 0.51620 0.25243 0.50563 0.23789 0.48778 0.20385 0.50883 0.23266 0.51703 0.28091 0.51662 0.22539 0.51486 0.27107 0.50953 0.23581 0.51012 0.23591 0.50904 0.27271 0.51067 0.28272 0.50907 0.24070 0.51117 0.27684 0.50905 0.24043 0.50883 0.27597 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 40 F O N N 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 H H H H H H -0.208382 -0.316284 -0.130402 -0.579903 0.039399 -0.137232 -0.638087 -0.432198 0.462057 0.190254 -0.350414 -0.400330 -0.336017 -0.380569 -0.378233 -0.384460 0.317171 -0.671162 -0.652418 0.265305 0.239745 0.234937 0.209200 0.174243 0.273517 0.231363 0.256480 0.308364 0.258507 0.202057 0.257993 0.214066 0.254661 0.253972 0.218249 0.206603 0.250233 0.211986 0.250526 0.215205 0.00000 1.07392442e+00 -1.25164040e+00 -1.07084765e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7296 -3.1814 -2.7218 4.9980 -120.2895 -111.6578 -108.8502 -2.5434 1.5877 1.0561 -6.6903 1.9413 4.7490 -2.5434 1.5877 1.0561 37.6714 -24.5149 17.1579 12.0206 3.2356 -15.3320 -27.8269 -0.2398 2.3599 -12.4332 -4450.0958 -2182.4457 -851.5884 29.7688 198.6853 90.6940 34.7284 51.3488 67.0524 -947.0164 -799.7329 -488.1426 38.7106 40.4836 -1.8422 0 -867.6260916 4.673E-9 2.913E-5 -4.9741007,1.4433443,3.5307563,-1.8909547,1.1804491,0.7852059 C01[X(C15H21F1N2O1)] 1.0739244 -1.2516404 -1.0708476 @ 0.000021958 0.000007123 -0.000008534 0.000001328 0.000008398 0.000005650 -0.000041533 0.000052213 0.000045670 0.000008564 0.000006392 -0.000048791 -0.000196446 0.000014169 -0.000002783 -0.000005455 -0.000054868 -0.000043661 0.000064203 -0.000023354 -0.000011846 0.000003704 0.000093715 0.000088617 0.000067895 0.000003619 0.000016350 0.000088637 -0.000053736 -0.000011975 0.000003069 -0.000003731 -0.000014434 -0.000036843 -0.000005234 0.000002612 -0.000007513 -0.000010894 -0.000010929 0.000014531 -0.000017565 -0.000049390 -0.000005258 -0.000006231 -0.000010428 0.000022901 0.000003197 -0.000015803 -0.000017329 0.000003115 0.000027812 0.000005574 -0.000003144 0.000000919 -0.000025151 -0.000010650 0.000007408 0.000017391 0.000008265 0.000005589 -0.000018129 0.000004523 0.000015281 -0.000003202 0.000002079 -0.000007019 0.000010127 -0.000018225 0.000001011 0.000005543 -0.000015721 -0.000010326 -0.000004858 0.000003275 0.000001635 0.000008370 0.000004580 -0.000003057 -0.000001377 0.000001255 0.000012232 0.000008144 -0.000017423 0.000005321 -0.000001124 -0.000000502 0.000002522 -0.000001858 0.000006366 -0.000004519 -0.000001997 0.000011031 0.000004428 -0.000005128 -0.000002509 0.000012194 -0.000001180 0.000002263 0.000001780 0.000000339 0.000001719 -0.000002120 -0.000004006 -0.000002765 0.000001228 0.000005888 -0.000002600 -0.000002461 -0.000002803 0.000000149 0.000000567 0.000006441 0.000008855 0.000004799 0.000005892 -0.000000474 -0.000002469 0.000010689 0.000003326 -0.000003082 243.17170319999985 AuxInfo=1/0/N:18,19,13,14,11,12,15,16,7,8,9,6,17,10,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,19.1/rA:40FO1NNCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s4s6;s5;s2s3s5;s9;s9;s3;s3;s11;s12;s1s15s16;s13;s14;s6;s7;s7;s8;s8;s11;s12;s4;s4;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000059950 EM64L-G09RevD.01 26-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H21FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.17170319999985 0 1 AuxInfo=1/0/N:18,19,13,14,11,12,15,16,7,8,9,6,17,10,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,19.1/rA:40FO1NNCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s4s6;s5;s2s3s5;s9;s9;s3;s3;s11;s12;s1s15s16;s13;s14;s6;s7;s7;s8;s8;s11;s12;s4;s4;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20496.inp" -scrdir="/scratch/" chk=000059950-Freq.chk nprocshared=8 mem=31GB #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 000059950 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 19 16 14 14 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 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 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 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 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| 0.000218 0.000062 0.087031 0.027346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.158106e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1493.5432219110 232 540 232 71 71 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 40 40 40 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 0 243.17170319999985 AuxInfo=1/0/N:18,19,13,14,11,12,15,16,7,8,9,6,17,10,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,19.1/rA:40FO1NNCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s4s6;s5;s2s3s5;s9;s9;s3;s3;s11;s12;s1s15s16;s13;s14;s6;s7;s7;s8;s8;s11;s12;s4;s4;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.967507 0.000000 6.914923 2.314867 0.000000 7.883278 2.945424 4.816784 0.000000 5.737417 2.449239 2.514697 3.383937 0.000000 6.587298 3.086454 3.771321 2.464876 1.551542 0.000000 6.669904 3.618739 3.281203 3.858944 1.541958 1.531693 0.000000 7.902606 3.039651 4.244047 1.474061 2.702925 1.524938 2.655707 0.000000 4.221379 3.315119 3.300890 4.316227 1.516632 2.617872 2.650106 3.944319 0.000000 6.465366 1.280992 1.386666 3.513919 1.532740 2.638288 2.665630 3.092165 2.536034 0.000000 3.704370 3.357010 3.961489 4.353771 2.529719 3.403108 3.891345 4.461527 1.422195 3.064622 0.000000 3.704728 4.636119 4.084164 5.579186 2.573285 3.546198 3.111744 5.020350 1.417435 3.676291 2.442748 0.000000 7.946740 2.732169 1.487121 5.495519 3.873422 4.992316 4.660611 5.135308 4.624862 2.458795 5.007496 5.471704 0.000000 6.775276 3.700377 1.480921 5.904900 2.987635 4.314827 3.330399 5.092645 3.493275 2.548020 4.458019 3.744646 2.530466 0.000000 2.424131 4.676199 5.109530 5.617540 3.837984 4.679398 5.078259 5.801928 2.465769 4.391345 1.409929 2.830365 6.089391 5.407358 0.000000 2.421377 5.677841 5.212802 6.622518 3.870796 4.786876 4.505941 6.247488 2.466403 4.847299 2.832365 1.413813 6.487045 4.837761 2.465780 0.000000 1.411753 5.658434 5.612384 6.605202 4.325734 5.216150 5.290837 6.542499 2.809627 5.099410 2.417217 2.416728 6.724031 5.537448 1.406344 1.403699 0.000000 9.335229 3.354505 2.512898 5.627368 4.614520 5.383323 5.048740 5.159979 5.688416 3.263440 6.186252 6.568907 1.543194 3.422021 7.390964 7.723697 8.053062 0.000000 6.072698 4.546610 2.527013 6.954262 3.871251 5.364299 4.471439 6.313113 3.777209 3.508791 4.507412 3.728979 3.237428 1.545878 5.096495 4.424387 5.034343 4.458992 0.000000 6.163588 3.867277 4.677815 2.769349 2.229809 1.096294 2.247846 2.200882 2.704826 3.504096 3.315005 3.475741 5.936811 5.128649 4.399091 4.522119 4.875284 6.434653 6.000660 0.000000 6.415922 4.606505 4.064035 4.721449 2.285123 2.270890 1.094541 3.542819 2.859121 3.585312 4.203887 2.815763 5.507405 3.769314 5.181250 4.126190 5.115340 5.977024 4.704616 2.551563 0.000000 7.639474 3.768833 3.155404 4.169346 2.264227 2.248120 1.096144 2.822183 3.562880 2.836789 4.772202 4.026091 4.374676 3.181578 6.013393 5.438257 6.254836 4.464568 4.559793 3.144916 1.839277 0.000000 8.584572 4.143028 5.210548 2.109123 3.563269 2.140331 3.112527 1.108176 4.740424 4.135292 5.330422 5.657874 6.126138 5.918972 6.605368 6.875571 7.252684 6.013231 7.190534 2.503500 3.796716 3.206560 0.000000 8.460039 2.812965 3.729727 2.184318 2.876972 2.163387 2.741590 1.118886 4.320694 2.827161 4.944757 5.379894 4.451815 4.627614 6.341295 6.692172 7.064992 4.233076 5.983351 3.103403 3.759194 2.490019 1.786789 0.000000 4.593944 2.727432 3.941299 3.682217 2.708827 3.380655 4.168180 4.089776 2.175359 2.865272 1.095147 3.432358 4.774068 4.773433 2.174447 3.927472 3.414991 5.854034 4.990953 3.400057 4.705821 4.935634 5.031322 4.561080 0.000000 4.584149 5.071458 4.166657 5.949185 2.799300 3.654581 2.795368 5.133405 2.181520 3.953989 3.439790 1.095498 5.612943 3.526559 3.925810 2.166833 3.407636 6.562456 3.674384 3.695419 2.227038 3.586033 5.652974 5.385247 4.342244 0.000000 8.841902 3.689490 5.620645 1.024902 4.368782 3.368084 4.711497 2.109082 5.341105 4.384675 5.335864 6.595875 6.145851 6.760493 6.566063 7.635618 7.590157 6.080235 7.869218 3.634353 5.574416 4.891472 2.368539 2.630709 4.599747 6.936453 0.000000 7.533081 2.127312 4.253452 1.029263 3.187429 2.756767 4.019003 2.067264 4.034775 2.959954 3.891233 5.402911 4.787151 5.480436 5.168196 6.396635 6.264825 5.053471 6.422084 3.189973 4.952034 4.326108 2.968331 2.452367 3.070536 5.879371 1.712005 0.000000 7.778126 2.366091 2.106273 5.246746 4.069326 5.141028 5.116520 5.190326 4.680716 2.566493 4.745718 5.695209 1.103040 3.359789 5.783393 6.598566 6.604670 2.177944 3.842344 6.003142 6.011201 4.987283 6.247834 4.627562 4.324419 6.031442 5.861487 4.397636 0.000000 8.056701 3.728343 2.109295 6.547932 4.592860 5.855021 5.345897 6.147628 5.128644 3.316450 5.521854 5.768296 1.104943 2.569133 6.437758 6.659963 6.930062 2.192182 2.840429 6.760872 6.064011 5.066192 7.126068 5.479496 5.425602 5.866364 7.231218 5.828596 1.791507 0.000000 6.491205 3.937511 2.109346 5.646024 2.513374 3.702444 2.492551 4.672585 3.041335 2.666287 4.256893 3.097341 3.429944 1.100169 5.218530 4.322202 5.212378 4.162671 2.179656 4.435191 2.745333 2.459178 5.376447 4.344976 4.707984 2.660462 6.534144 5.392048 4.187782 3.636297 0.000000 7.837196 4.369605 2.106226 6.533010 3.869778 5.020967 3.923608 5.617454 4.551756 3.319441 5.544221 4.753402 2.677949 1.108265 6.515199 5.857768 6.621045 3.154558 2.185078 5.918324 4.359210 3.476730 6.365510 4.973985 5.798589 4.383568 7.303380 6.148543 3.708062 2.552242 1.777929 0.000000 2.647818 5.150955 5.850528 6.022062 4.720948 5.472482 6.036384 6.438646 3.465309 5.098172 2.192022 3.924042 6.661304 6.288665 1.093900 3.447521 2.171492 7.978863 5.916918 5.155053 6.207394 6.952473 7.256259 7.008947 2.531120 5.019417 6.895546 5.504023 6.195237 7.008164 6.200932 7.387549 0.000000 2.645141 6.689393 6.005950 7.608916 4.766828 5.633534 5.175476 7.133999 3.465449 5.777320 3.926037 2.196403 7.288625 5.408604 3.448237 1.093897 2.169557 8.512219 4.870565 5.339796 4.611083 6.061474 7.685161 7.560078 5.021164 2.519123 8.617379 7.434349 7.489227 7.360879 4.836269 6.342866 4.335852 0.000000 10.114251 4.119605 3.465025 6.418881 5.643753 6.414713 6.147469 6.095674 6.646073 4.221324 7.016921 7.546393 2.188004 4.338304 8.166427 8.636670 8.881736 1.105467 5.175755 7.453104 7.079429 5.563258 6.946787 5.160477 6.611581 7.585078 6.780194 5.779484 2.530435 2.526096 5.174119 3.997620 8.665762 9.430458 0.000000 9.683913 4.085305 2.787010 6.140360 4.830896 5.563243 4.956196 5.424704 5.961481 3.704416 6.674765 6.665032 2.202838 3.250576 7.879233 7.877670 8.386274 1.105559 4.412855 6.639953 5.786319 4.206261 6.159953 4.437877 6.483720 6.476146 6.608169 5.704844 3.106695 2.566629 3.906331 2.664030 8.573208 8.567790 1.789274 0.000000 9.435720 2.898964 2.788107 4.760405 4.356428 4.842392 4.748160 4.358029 5.584697 3.062338 6.039817 6.606513 2.182940 3.912418 7.338528 7.821735 8.106637 1.103125 5.102982 5.897412 5.768084 4.164374 5.173930 3.391528 5.584275 6.639108 5.109000 4.252003 2.502718 3.102426 4.442988 3.800174 7.900726 8.675346 1.788997 1.794726 0.000000 6.630654 4.756995 2.803225 7.431401 4.616977 6.122278 5.353125 6.917261 4.564560 3.928976 5.063557 4.678899 2.978424 2.206480 5.608218 5.268467 5.679534 4.257322 1.104635 6.812090 5.705570 5.358007 7.859678 6.500808 5.398495 4.738179 8.298755 6.785111 3.499459 2.269555 3.107890 2.564351 6.288245 5.744617 4.765705 4.319972 5.050983 0.000000 4.987373 4.396433 2.825319 6.680730 3.561271 5.094157 4.394174 6.177218 3.071032 3.417076 3.641237 2.971372 3.700934 2.194082 4.064262 3.479174 3.967205 5.068186 1.102969 5.568724 4.562577 4.739491 7.078164 6.035000 4.244947 3.180934 7.646395 6.132514 4.049804 3.476736 2.522206 3.104691 4.881594 4.005160 5.811925 5.184058 5.568408 1.789959 0.000000 6.361521 5.566129 3.470038 7.817301 4.592469 6.011603 4.924276 7.049904 4.430558 4.450610 5.288898 4.046796 4.189393 2.185845 5.749662 4.629042 5.433975 5.255568 1.105772 6.596117 4.947595 4.976724 7.838799 6.723726 5.899652 3.764177 8.741616 7.365541 4.889835 3.693571 2.523813 2.501443 6.621307 4.832578 5.960916 5.017754 5.945593 1.785515 1.790556 0.000000 C15H21FN2O 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 0 243.17170319999985 AuxInfo=1/0/N:18,19,13,14,11,12,15,16,7,8,9,6,17,10,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,19.1/rA:40FO1NNCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s4s6;s5;s2s3s5;s9;s9;s3;s3;s11;s12;s1s15s16;s13;s14;s6;s7;s7;s8;s8;s11;s12;s4;s4;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4881104 0.2620085 0.2094203 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= 12246 NPrTT= 61887 LenC2= 11185 LenP2D= 36122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.28D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -867.239511185969 -867.192180481052 0.047330704917 -867.457092024602 -0.264911543551 -867.453048208981 0.004043815621 -867.595587469975 -0.142539260994 -867.624296532318 -0.028709062344 -867.625280166962 -0.000983634644 -867.625842350886 -0.000562183924 -867.625862510873 -0.000020159987 -867.626089874088 -0.000227363215 -867.626088281466 0.000001592623 -867.626090643559 -0.000002362093 -867.626090681747 -0.000000038188 -867.626090782723 -0.000000100976 -867.626090789877 -0.000000007154 -867.626090790080 -0.000000000203 -867.626090790130 -0.000000000050 -867.626090790102 0.000000000029 -867.626090790 18 8.632740841990e+02 -5.011253744179e+03 1.786810347279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778196. IVT= 183738 IEndB= 183738 NGot= 4160749568 MDV= 3795295925 LenX= 3795295925 LenY= 3795241660 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606165. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.79D+02 8.09D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 7.72D+01 2.06D+00. 120 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 5.53D-01 6.83D-02. 120 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.24D-04 1.98D-03. 68 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 2.91D-08 1.47D-05. 6 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 4.00D-12 1.20D-07. 1 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.55D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 555 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.704 -11.802 165.777 -2.078 -13.412 157.148 329.417 -31.040 271.760 -5.391 -52.766 319.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2648.800S 2017-05-26T23:48:54.000+02:00 -24.27034 -18.73077 -14.03514 -13.94684 -9.99991 -9.98923 -9.94334 -9.93309 -9.93140 -9.92611 -9.92001 -9.91962 -9.91776 -9.91333 -9.91323 -9.90940 -9.90802 -9.89583 -9.89096 -1.09784 -0.94382 -0.85408 -0.80999 -0.78637 -0.76754 -0.70360 -0.69166 -0.68896 -0.67878 -0.61331 -0.59701 -0.58502 -0.57418 -0.56244 -0.53254 -0.51911 -0.48794 -0.47828 -0.45844 -0.44926 -0.43872 -0.42772 -0.42528 -0.40991 -0.40047 -0.39572 -0.38838 -0.38746 -0.38504 -0.38421 -0.36831 -0.36330 -0.35354 -0.34093 -0.34041 -0.33485 -0.33278 -0.32685 -0.32253 -0.31533 -0.31437 -0.30732 -0.30349 -0.30155 -0.26420 -0.26120 -0.23942 -0.21457 -0.20699 -0.20008 -0.15653 -0.05125 -0.04738 -0.02380 0.04726 0.05845 0.07730 0.07847 0.08027 0.08612 0.09363 0.09961 0.10051 0.10355 0.11139 0.11885 0.12064 0.12670 0.13929 0.14027 0.14754 0.15301 0.15584 0.15887 0.16279 0.16753 0.16860 0.17365 0.17870 0.18208 0.19133 0.19317 0.19692 0.20439 0.21066 0.21996 0.23443 0.24276 0.24546 0.24693 0.25146 0.26840 0.27332 0.27942 0.28443 0.29607 0.29657 0.29993 0.30484 0.30941 0.31773 0.32270 0.32875 0.33275 0.34373 0.35016 0.36052 0.36261 0.37243 0.37609 0.38395 0.38434 0.39287 0.39865 0.40771 0.41188 0.41883 0.42645 0.42834 0.44310 0.44800 0.45492 0.46495 0.46975 0.48111 0.49781 0.50443 0.51312 0.51924 0.52561 0.53738 0.55004 0.56281 0.58653 0.60594 0.61486 0.61800 0.62743 0.63299 0.65116 0.66488 0.71127 0.71757 0.74482 0.76646 0.78959 0.81846 0.82076 0.86370 0.87697 0.88632 0.89309 0.89995 0.91146 0.91841 0.92544 0.93738 0.94736 0.95974 0.96382 0.98349 0.98638 1.00341 1.01454 1.02183 1.04501 1.04838 1.06680 1.09018 1.09403 1.10178 1.11478 1.12484 1.13905 1.14785 1.15477 1.16536 1.19222 1.20318 1.22188 1.23152 1.24767 1.25855 1.28938 1.31794 1.35289 1.39491 1.41903 1.47007 1.49573 1.54888 1.80920 1.93468 22.28254 22.45786 22.50523 22.53227 22.54948 22.56556 22.57447 22.60800 22.62184 22.63436 22.64724 22.67308 22.68873 22.71743 22.77757 31.50507 31.53675 41.60907 52.99400 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 40 F O N N 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 H H H H H H -0.208381 -0.316188 -0.130370 -0.579918 0.039241 -0.137086 -0.638053 -0.432177 0.462247 0.190079 -0.350458 -0.400508 -0.335801 -0.380550 -0.378284 -0.384436 0.317212 -0.671197 -0.652407 0.265242 0.239721 0.234921 0.209176 0.174249 0.273597 0.231393 0.256478 0.308360 0.258455 0.201990 0.257977 0.214053 0.254669 0.253964 0.218248 0.206591 0.250235 0.212000 0.250517 0.215196 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 F O N N C C C C C C C C C C C C C C C -0.208381 -0.316188 -0.130370 -0.015079 0.039241 0.128156 -0.163410 -0.048751 0.462247 0.190079 -0.076862 -0.169115 0.124644 0.091481 -0.123615 -0.130472 0.317212 0.003877 0.025306 0.00000 -1.13149715e+00 -1.18412015e+00 1.08841233e+00 2.03704292e+02 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