Gaussian 09 GINC-KIMIK2032 CBGUSER 000195677 EM64L-G09RevD.01 1-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 247.16040319999985 0 1 AuxInfo=1/0/N:19,17,18,15,16,13,7,8,14,9,10,6,12,11,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,13.3,14.3,18.1,19.1/rA:34FO1O1NNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s1s7s8;s5;s2s4s10;s3s5s6;s10;s13;s14;s14;s15;s16;s17s18;s6;s7;s7;s8;s8;s9;s10;s5;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17590.inp" -scrdir="/scratch/" chk=000195677.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 000195677 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 19 16 16 14 14 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 15.9949146 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 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 0 2 2 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 13 13 13 14 14 15 15 16 16 17 17 18 18 19 9 11 12 6 8 11 10 12 27 7 12 20 9 21 22 9 23 24 25 11 13 26 14 28 29 15 16 17 30 18 31 19 32 19 33 34 1.3723 1.2176 1.2181 1.488 1.4901 1.3942 1.4804 1.3894 1.0225 1.5403 1.5367 1.1257 1.5386 1.1079 1.1096 1.5438 1.1148 1.1128 1.1118 1.5454 1.5396 1.1279 1.5026 1.1108 1.1177 1.4027 1.4036 1.3981 1.0884 1.3969 1.0885 1.398 1.0894 1.399 1.0894 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 10 10 12 4 4 4 7 7 12 6 6 6 9 9 21 4 4 4 9 9 23 1 1 1 7 7 8 5 5 5 11 11 13 2 2 4 3 3 5 10 10 10 14 14 28 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 4 4 4 5 5 5 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 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 11 11 12 27 27 7 12 20 12 20 20 9 21 22 21 22 22 9 23 24 23 24 24 7 8 25 8 25 25 11 13 26 13 26 26 4 10 10 5 6 6 14 28 29 28 29 29 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 18 34 34 111.5139 123.4253 121.1224 123.6136 117.0229 119.3547 105.8769 112.8453 108.2546 111.7407 110.4732 107.6193 106.6982 110.9416 111.1597 112.331 111.0908 104.7115 105.9359 108.7921 110.6029 112.6027 112.4792 106.4317 109.2151 108.7463 105.7638 107.5101 112.7386 112.773 110.7363 110.4832 109.1393 109.2731 107.5501 109.6042 121.1425 123.1271 115.5282 120.1663 123.08 116.7271 111.8753 110.3314 108.6988 111.405 110.4556 103.7455 120.248 120.0631 119.6888 120.0115 120.3461 119.639 120.0275 120.1213 119.8499 120.2366 119.7935 119.9698 120.2278 119.8457 119.9264 119.8071 120.1135 120.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 8 8 11 11 11 6 6 6 11 11 11 6 6 8 8 12 12 12 27 27 27 10 10 27 27 4 4 4 12 12 12 20 20 20 4 4 7 7 20 20 6 6 6 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 13 13 26 26 5 5 5 11 11 11 26 26 26 10 10 28 28 29 29 13 13 16 16 13 13 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 12 20 7 12 20 9 23 24 9 23 24 2 10 2 10 11 13 26 11 13 26 3 6 3 6 9 21 22 9 21 22 9 21 22 3 5 3 5 3 5 1 8 25 1 8 25 1 8 25 1 7 25 1 7 25 1 7 25 2 4 2 4 2 4 14 28 29 14 28 29 14 28 29 15 16 15 16 15 16 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 -14.994 -137.5214 103.4778 142.8021 20.2747 -98.726 8.1382 -113.1515 130.2884 -150.243 88.4674 -28.0928 -170.0011 15.0097 -14.249 170.7617 31.7375 152.9475 -86.471 -147.1693 -25.9593 94.6222 -178.7118 3.1075 0.1709 -178.0098 15.6327 138.2853 -105.63 138.8608 -98.4867 17.5981 -101.3557 21.2968 137.3816 152.2301 -29.647 33.0477 -148.8294 -88.4009 89.7219 106.8404 -10.9885 -135.9004 -14.9374 -132.7664 102.3217 -131.8531 110.318 -14.5939 -116.036 2.0964 126.9877 2.764 120.8964 -114.2123 123.0202 -118.8474 6.0439 145.0193 -40.102 23.097 -162.0242 -95.8093 79.0694 70.5906 -54.0323 -167.169 -167.3349 68.0423 -45.0944 -49.7127 -174.3356 72.5278 -103.6224 76.3358 20.401 -159.6408 135.1474 -44.8943 179.7312 -0.9416 -0.2272 179.1 -179.7119 0.6977 0.2465 -179.3438 0.0029 179.9421 -179.329 0.6102 -0.0417 -179.9347 179.5497 -0.3432 0.2025 -179.9532 -179.7366 0.1076 -0.183 179.9727 179.7098 -0.1345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9143 LenP2D= 29919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.01D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00241 0.00334 0.00631 0.00733 0.00762 0.00968 0.01190 0.01521 0.02060 0.02081 0.02087 0.02104 0.02108 0.02115 0.02115 0.02119 0.02368 0.02558 0.02974 0.03449 0.04133 0.04249 0.04489 0.04873 0.04917 0.05389 0.05525 0.05548 0.05701 0.06272 0.06684 0.06747 0.06832 0.07133 0.08168 0.08748 0.09242 0.09335 0.12837 0.13324 0.15227 0.15807 0.15995 0.15999 0.16000 0.16000 0.16013 0.16531 0.19305 0.20508 0.21929 0.22006 0.22017 0.22256 0.23348 0.23569 0.25030 0.25112 0.25655 0.26527 0.27443 0.27655 0.27750 0.28416 0.28614 0.30844 0.30936 0.31275 0.31804 0.32066 0.32189 0.32372 0.32438 0.32543 0.32605 0.32736 0.32852 0.33492 0.34881 0.34905 0.34992 0.35008 0.35068 0.40232 0.41638 0.41669 0.43747 0.43980 0.45283 0.45759 0.45916 0.46488 0.50866 0.90613 0.96349 RFO step: Lambda=-1.00345329D-07. 1 2 3 0.00163823 0.00000168 0.00000000 0.00000072 0.00000042 0.00000042 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 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 D101 D102 D103 D104 2.79375 2.40037 2.39306 2.81225 2.80127 2.59110 2.79795 2.60449 1.93923 2.91906 2.90206 2.10004 2.90156 2.07759 2.08709 2.90529 2.08523 2.09027 2.08183 2.92768 2.93362 2.10470 2.87538 2.08820 2.08577 2.68192 2.68363 2.67375 2.07469 2.66730 2.07425 2.66988 2.07052 2.67463 2.07072 2.07026 1.96154 2.17670 2.14491 2.19056 2.04325 2.04345 1.79570 1.95401 1.91903 2.00189 1.91013 1.88174 1.79926 1.96904 1.92116 1.95333 1.93113 1.88943 1.80711 1.94645 1.92280 1.94659 1.95753 1.88381 1.87945 1.88650 1.84554 1.85084 2.00726 1.98904 1.94250 1.92613 1.91505 1.92563 1.86903 1.88371 2.14744 2.13840 1.99733 2.16170 2.13446 1.98691 1.96016 1.89163 1.86004 1.93485 1.94792 1.86483 2.11298 2.10225 2.06772 2.10928 2.08538 2.08827 2.10923 2.08543 2.08844 2.09583 2.09125 2.09609 2.09725 2.09252 2.09340 2.08705 2.09818 2.09794 -0.35748 -2.51594 1.67596 2.77501 0.61655 -1.47473 -0.00552 -2.10080 2.09088 -3.13820 1.04970 -1.04180 3.09491 -0.04184 -0.05671 3.08973 0.60385 2.74795 -1.46167 -2.65844 -0.51434 1.55922 3.09104 -0.03443 0.07016 -3.05531 0.56678 2.67695 -1.49374 2.69314 -1.47988 0.63262 -1.47300 0.63717 2.74967 2.60165 -0.55578 0.56398 -2.59346 -1.56854 1.55721 1.42493 -0.59124 -2.80616 -0.69591 -2.71207 1.35620 -2.80474 1.46228 -0.75264 -1.63729 0.37407 2.59992 0.45790 2.46927 -1.58807 2.57332 -1.69849 0.52735 2.60417 -0.54224 0.45978 -2.68663 -1.58602 1.55076 1.09193 -1.05159 -3.05311 -3.03733 1.10233 -0.89919 -1.00064 3.13902 1.13750 -1.80561 1.31251 0.31336 -2.85170 2.38995 -0.77511 3.11485 -0.05115 -0.00373 3.11345 -3.11519 0.04096 0.00354 -3.12350 -0.00051 3.13703 -3.11765 0.01989 0.00088 -3.13506 3.12790 -0.00805 0.00498 3.13984 -3.13255 0.00231 -0.00517 -3.14003 3.13077 -0.00409 0.00006 -0.00013 -0.00011 0.00005 0.00001 0.00008 0.00002 0.00005 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 -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 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -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 -0.00013 -0.00004 -0.00003 0.00006 -0.00001 0.00008 0.00005 0.00003 -0.00002 -0.00001 0.00004 -0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00006 -0.00006 0.00000 -0.00006 0.00006 0.00002 0.00006 -0.00004 -0.00003 -0.00003 0.00004 0.00000 0.00011 -0.00001 0.00002 -0.00005 0.00000 -0.00006 0.00002 0.00001 -0.00005 0.00007 -0.00002 -0.00002 0.00001 0.00007 0.00007 0.00007 -0.00009 -0.00012 -0.00006 0.00004 0.00000 -0.00006 0.00001 0.00006 0.00006 0.00003 -0.00010 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0.00139 -0.00002 0.00030 0.00020 -0.00115 -0.00082 -0.00093 -0.00082 -0.00099 0.00045 0.00028 0.00097 0.00103 0.00102 0.00067 0.00073 0.00072 -0.00009 -0.00057 0.00022 -0.00026 -0.00021 -0.00027 -0.00034 -0.00038 -0.00044 -0.00052 -0.00017 -0.00023 -0.00031 -0.00100 -0.00053 -0.00084 -0.00037 -0.00108 -0.00061 -0.00005 0.00015 -0.00005 -0.00011 0.00010 -0.00010 0.00000 0.00020 0.00001 -0.00007 -0.00012 0.00004 -0.00019 -0.00024 -0.00008 -0.00021 -0.00026 -0.00010 -0.00032 -0.00015 -0.00037 -0.00020 -0.00043 -0.00027 0.00091 0.00078 0.00087 0.00094 0.00080 0.00089 0.00099 0.00086 0.00094 -0.00022 -0.00015 -0.00009 -0.00001 -0.00026 -0.00018 0.00012 0.00009 0.00005 0.00001 -0.00010 -0.00010 -0.00002 -0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00005 0.00001 -0.00004 0.00001 -0.00006 -0.00001 -0.00004 0.00001 0.00009 0.00004 0.00003 -0.00002 0.00005 -0.00008 -0.00007 0.00016 0.00002 0.00016 0.00010 0.00007 -0.00002 -0.00009 0.00013 -0.00005 0.00003 0.00000 0.00002 -0.00004 0.00003 -0.00003 -0.00001 0.00005 -0.00007 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00015 -0.00033 0.00019 -0.00028 0.00011 0.00015 -0.00001 -0.00015 -0.00008 -0.00001 0.00017 0.00007 0.00023 0.00003 -0.00003 -0.00017 0.00008 -0.00012 -0.00003 0.00004 0.00002 -0.00019 0.00016 0.00001 0.00002 -0.00013 0.00005 0.00012 -0.00005 -0.00003 -0.00008 0.00007 -0.00009 -0.00001 0.00003 0.00009 0.00007 0.00013 -0.00020 0.00009 0.00014 -0.00022 0.00023 0.00005 0.00002 0.00000 -0.00015 -0.00016 0.00002 -0.00004 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00053 0.00062 0.00069 0.00132 0.00141 0.00148 -0.00016 0.00006 0.00002 -0.00093 -0.00071 -0.00075 -0.00084 -0.00045 0.00004 0.00042 0.00121 0.00119 0.00128 0.00111 0.00109 0.00118 -0.00020 -0.00024 -0.00009 -0.00013 -0.00067 -0.00072 -0.00087 -0.00086 -0.00091 -0.00106 -0.00064 -0.00069 -0.00085 -0.00105 -0.00101 -0.00092 -0.00089 -0.00120 -0.00116 0.00045 0.00053 0.00050 0.00037 0.00044 0.00041 0.00058 0.00066 0.00063 -0.00031 -0.00028 -0.00026 -0.00038 -0.00035 -0.00033 -0.00039 -0.00036 -0.00035 -0.00043 -0.00081 -0.00045 -0.00083 -0.00057 -0.00095 0.00142 0.00124 0.00139 0.00136 0.00117 0.00133 0.00144 0.00125 0.00141 -0.00024 -0.00012 -0.00002 0.00010 -0.00032 -0.00020 0.00017 0.00011 0.00005 0.00000 -0.00013 -0.00015 -0.00001 -0.00004 -0.00002 -0.00006 0.00003 0.00000 -0.00005 0.00000 -0.00003 0.00003 -0.00005 -0.00002 -0.00001 0.00002 0.00008 0.00006 0.00003 0.00000 2.79381 2.40030 2.39299 2.81242 2.80129 2.59126 2.79805 2.60456 1.93921 2.91898 2.90219 2.10000 2.90159 2.07759 2.08711 2.90524 2.08525 2.09024 2.08182 2.92773 2.93355 2.10466 2.87539 2.08822 2.08577 2.68192 2.68364 2.67377 2.07471 2.66732 2.07425 2.66991 2.07053 2.67465 2.07073 2.07026 1.96169 2.17637 2.14510 2.19028 2.04336 2.04360 1.79569 1.95386 1.91895 2.00189 1.91031 1.88181 1.79949 1.96907 1.92113 1.95316 1.93121 1.88931 1.80708 1.94649 1.92281 1.94640 1.95769 1.88382 1.87947 1.88637 1.84558 1.85096 2.00722 1.98901 1.94242 1.92620 1.91496 1.92562 1.86905 1.88379 2.14751 2.13853 1.99713 2.16179 2.13459 1.98669 1.96039 1.89168 1.86006 1.93486 1.94777 1.86467 2.11300 2.10221 2.06774 2.10926 2.08540 2.08827 2.10923 2.08542 2.08845 2.09583 2.09125 2.09610 2.09724 2.09253 2.09340 2.08706 2.09818 2.09793 -0.35695 -2.51532 1.67665 2.77633 0.61797 -1.47325 -0.00568 -2.10074 2.09090 -3.13914 1.04899 -1.04256 3.09407 -0.04230 -0.05667 3.09015 0.60506 2.74914 -1.46039 -2.65733 -0.51325 1.56041 3.09084 -0.03466 0.07007 -3.05544 0.56611 2.67623 -1.49461 2.69228 -1.48079 0.63155 -1.47364 0.63647 2.74882 2.60060 -0.55679 0.56305 -2.59434 -1.56974 1.55605 1.42538 -0.59071 -2.80565 -0.69554 -2.71163 1.35661 -2.80416 1.46294 -0.75201 -1.63760 0.37379 2.59965 0.45752 2.46891 -1.58841 2.57293 -1.69886 0.52701 2.60374 -0.54305 0.45932 -2.68746 -1.58658 1.54981 1.09335 -1.05036 -3.05172 -3.03597 1.10351 -0.89786 -0.99920 3.14027 1.13891 -1.80585 1.31239 0.31334 -2.85160 2.38963 -0.77531 3.11502 -0.05104 -0.00368 3.11345 -3.11532 0.04081 0.00353 -3.12354 -0.00053 3.13697 -3.11761 0.01988 0.00083 -3.13506 3.12787 -0.00802 0.00493 3.13981 -3.13255 0.00233 -0.00509 -3.13997 3.13080 -0.00408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000017 0.007659 0.001638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.768949e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 13 13 13 14 14 15 15 16 16 17 17 18 18 19 9 11 12 6 8 11 10 12 27 7 12 20 9 21 22 9 23 24 25 11 13 26 14 28 29 15 16 17 30 18 31 19 32 19 33 34 1.4784 1.2702 1.2664 1.4882 1.4824 1.3712 1.4806 1.3782 1.0262 1.5447 1.5357 1.1113 1.5354 1.0994 1.1044 1.5374 1.1035 1.1061 1.1017 1.5493 1.5524 1.1138 1.5216 1.105 1.1037 1.4192 1.4201 1.4149 1.0979 1.4115 1.0976 1.4128 1.0957 1.4154 1.0958 1.0955 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 10 10 12 4 4 4 7 7 12 6 6 6 9 9 21 4 4 4 9 9 23 1 1 1 7 7 8 5 5 5 11 11 13 2 2 4 3 3 5 10 10 10 14 14 28 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 4 4 4 5 5 5 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 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 11 11 12 27 27 7 12 20 12 20 20 9 21 22 21 22 22 9 23 24 23 24 24 7 8 25 8 25 25 11 13 26 13 26 26 4 10 10 5 6 6 14 28 29 28 29 29 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 18 34 34 112.388 124.7155 122.8943 125.5098 117.0695 117.0808 102.8862 111.9567 109.9524 114.7 109.4424 107.8157 103.0898 112.8175 110.0743 111.9178 110.6457 108.2563 103.5397 111.5235 110.1681 111.5312 112.1581 107.9346 107.6843 108.0884 105.7414 106.0453 115.0077 113.9636 111.2972 110.3593 109.7244 110.3306 107.0873 107.9284 123.0393 122.5213 114.4387 123.8563 122.2953 113.8417 112.3089 108.3827 106.5724 110.8589 111.6076 106.8468 121.065 120.4502 118.4715 120.8526 119.4837 119.6491 120.8502 119.4861 119.6585 120.0822 119.8199 120.0974 120.1635 119.8927 119.943 119.579 120.2166 120.2032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 8 8 8 11 11 11 6 6 6 11 11 11 6 6 8 8 12 12 12 27 27 27 10 10 27 27 4 4 4 12 12 12 20 20 20 4 4 7 7 20 20 6 6 6 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 13 13 26 26 5 5 5 11 11 11 26 26 26 10 10 28 28 29 29 13 13 16 16 13 13 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 12 20 7 12 20 9 23 24 9 23 24 2 10 2 10 11 13 26 11 13 26 3 6 3 6 9 21 22 9 21 22 9 21 22 3 5 3 5 3 5 1 8 25 1 8 25 1 8 25 1 7 25 1 7 25 1 7 25 2 4 2 4 2 4 14 28 29 14 28 29 14 28 29 15 16 15 16 15 16 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 -20.482 -144.1527 96.0256 158.9965 35.3258 -84.4959 -0.3162 -120.3671 119.7986 -179.8057 60.1434 -59.6909 177.325 -2.3975 -3.2493 177.0282 34.5982 157.4461 -83.7475 -152.3174 -29.4695 89.337 177.1036 -1.9725 4.0199 -175.0562 32.4742 153.3778 -85.5849 154.3054 -84.7909 36.2464 -84.3966 36.5071 157.5444 149.0636 -31.844 32.3135 -148.5941 -89.871 89.2214 81.6423 -33.8755 -160.7809 -39.8725 -155.3903 77.7043 -160.6998 83.7824 -43.123 -93.81 21.4329 148.9643 26.2356 141.4786 -90.99 147.4406 -97.3165 30.215 149.2077 -31.0682 26.3433 -153.9326 -90.872 88.8521 62.563 -60.2519 -174.9305 -174.026 63.1591 -51.5195 -57.3324 179.8527 65.1741 -103.4541 75.2014 17.954 -163.3905 136.934 -44.4105 178.4678 -2.9308 -0.2137 178.3877 -178.487 2.3469 0.2029 -178.9632 -0.029 179.7386 -178.6281 1.1395 0.0506 -179.6258 179.2152 -0.4611 0.2853 179.8994 -179.4816 0.1325 -0.2962 -179.9104 179.38 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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3.738084 3.790220 2.542108 2.960348 0.000000 6.798660 2.855360 4.793234 3.741086 2.490282 4.330937 5.661908 5.000874 6.084382 1.552407 2.545862 3.788440 0.000000 7.916779 4.332806 5.165736 4.979514 3.017343 5.246920 6.651303 6.348704 7.285256 2.553138 3.908914 4.389556 1.521586 0.000000 8.743906 5.382159 5.210837 5.798195 3.454875 5.878259 7.153738 7.163797 7.974633 3.526589 4.876882 4.732034 2.560855 1.419210 0.000000 8.398829 4.992639 5.981150 5.689660 3.893267 5.907978 7.410894 7.069467 7.992794 3.267328 4.618262 5.185292 2.553843 1.420114 2.439772 0.000000 9.881294 6.710456 6.045438 7.050464 4.549799 6.977082 8.272062 8.460695 9.190781 4.730315 6.171448 5.740594 3.863160 2.464874 1.414886 2.822011 0.000000 9.574004 6.398413 6.720089 6.958359 4.889177 6.999616 8.493286 8.377776 9.203745 4.537007 5.965678 6.118005 3.855422 2.462669 2.820710 1.411476 2.444080 0.000000 10.260962 7.146659 6.750342 7.560043 5.168231 7.478783 8.885035 9.004079 9.750746 5.146273 6.636013 6.363763 4.372186 2.850880 2.449898 2.450123 1.412842 1.415355 0.000000 2.886494 4.159808 2.962160 2.139708 2.931019 1.111296 2.182630 3.030681 2.854293 3.193781 3.024726 2.153525 4.743488 5.511591 6.263597 5.917715 7.244404 6.944573 7.550111 0.000000 2.560222 5.643911 3.124416 3.326184 4.386409 2.216299 1.099413 3.403539 2.196937 5.068961 4.617201 3.089235 6.499327 7.351239 7.810403 8.016676 8.821884 9.003030 9.374465 2.428584 0.000000 3.381651 4.917253 2.813920 2.834960 3.825831 2.185646 1.104441 2.905504 2.184769 4.549382 3.992238 2.696305 5.733860 6.718622 7.036072 7.648545 8.176770 8.707807 8.947576 3.073196 1.785851 0.000000 2.491482 2.898334 5.595487 2.148319 4.877176 3.224513 3.347057 1.103454 2.196924 4.292689 2.851190 4.570751 5.375220 6.742764 7.713300 7.303065 8.997220 8.644341 9.414102 3.488473 4.153690 3.947539 0.000000 3.358086 2.912333 5.094977 2.133443 4.541574 3.209214 3.044925 1.106124 2.206791 4.239267 2.828563 4.213288 5.108723 6.537521 7.251673 7.410135 8.611076 8.742047 9.280844 3.971114 4.070247 3.115319 1.786846 0.000000 2.069537 5.071102 5.123649 3.318805 5.580734 3.409467 2.236376 2.225553 1.101655 5.731031 4.584495 4.657491 6.948118 8.196445 8.816417 8.982353 10.062235 10.205338 10.701163 3.917546 2.723760 2.504691 2.795361 2.459745 0.000000 5.446454 2.977542 4.159707 2.934363 2.132078 3.182120 4.709811 4.317507 5.143091 1.113758 2.157470 3.026794 2.171381 2.758471 3.918503 2.957340 4.912703 4.182127 5.023018 3.114136 5.335181 5.170129 4.540930 4.887842 6.181984 0.000000 6.378262 4.428797 2.555560 3.761241 1.026197 3.383360 4.596832 5.171982 5.631305 2.151316 3.399452 2.059215 2.612690 2.646655 2.714152 3.597927 3.689660 4.379978 4.420705 3.820378 5.147114 4.542441 5.889050 5.456387 6.496420 2.703815 0.000000 7.005214 2.993480 4.800891 3.873911 2.723794 4.521696 5.654287 4.995109 6.083690 2.170952 2.789973 3.905316 1.105028 2.175705 2.676637 3.453947 4.083390 4.628298 4.883383 5.156321 6.566342 5.522342 5.503116 4.877668 6.823251 3.078854 2.777053 0.000000 6.982355 2.507692 5.721772 4.015594 3.412771 4.872326 6.188967 5.106999 6.362964 2.146081 2.665223 4.618047 1.103743 2.184118 3.381005 2.787015 4.580945 4.157869 4.894818 5.203063 7.070084 6.351712 5.271109 5.192986 7.215112 2.486987 3.673472 1.773778 0.000000 8.670058 5.355989 4.969451 5.687552 3.424838 5.786075 6.900173 6.963355 7.743637 3.698172 4.859370 4.588673 2.767234 2.180192 1.097881 3.436331 2.178098 3.918372 3.441761 6.348599 7.605646 6.621107 7.620713 6.912880 8.488236 4.353156 2.683008 2.435568 3.668356 0.000000 8.033174 4.634370 6.321583 5.483887 4.173447 5.833020 7.361280 6.785170 7.771319 3.241635 4.382750 5.384179 2.755025 2.180837 3.436060 1.097644 3.919562 2.174940 3.442089 5.719448 7.971516 7.731002 6.859239 7.202799 8.787441 2.672521 4.133882 3.797600 2.634524 4.345645 0.000000 10.603614 7.554607 6.414428 7.791045 5.209126 7.636088 8.828658 9.176991 9.834718 5.584859 6.989122 6.292681 4.737601 3.453599 2.178118 3.917654 1.095671 3.439170 2.179262 7.972390 9.347732 8.623748 9.793641 9.265393 10.652708 5.864840 4.261487 4.770743 5.510637 2.502918 5.015185 0.000000 10.093378 7.059771 7.516614 7.645651 5.732584 7.675891 9.197868 9.044084 9.859689 5.294862 6.666946 6.899005 4.728694 3.452373 3.916460 2.175921 3.437821 1.095777 2.179954 7.486154 9.653222 9.506488 9.214569 9.484269 10.895549 4.754914 5.300043 5.587976 4.880063 5.014066 2.500747 4.346276 0.000000 11.225063 8.234717 7.560886 8.597772 6.149001 8.437100 9.829675 10.053491 10.749746 6.203599 7.708117 7.279723 5.467698 3.946410 3.443867 3.443255 2.180424 2.182545 1.095532 8.460169 10.258221 9.890482 10.466196 10.350938 11.706637 6.027406 5.356758 5.959592 5.970974 4.347269 4.346534 2.513640 2.513432 0.000000 0.8910613 0.1818183 0.1642509 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= 213 213 213 214 214 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9165 LenP2D= 29930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.09D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -900.831243039201 -900.652866184971 0.178376854230 -901.061468236976 -0.408602052005 -901.120026191659 -0.058557954682 -901.171806292532 -0.051780100874 -901.176425464834 -0.004619172302 -901.176666022829 -0.000240557994 -901.176740236970 -0.000074214141 -901.176748601811 -0.000008364841 -901.176815381431 -0.000066779620 -901.176815476065 -0.000000094634 -901.176815900710 -0.000000424645 -901.176816060783 -0.000000160073 -901.176816127006 -0.000000066223 -901.176816128898 -0.000000001891 -901.176816129012 -0.000000000115 -901.176816129078 -0.000000000066 -901.176816129092 -0.000000000014 -901.176816129 18 8.976246756352e+02 -4.921060186178e+03 1.714622833495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.49902524e-01 3.66688539e-02 6.97946067e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 9 8 8 7 7 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 0.047612385 0.014635931 0.044812468 -0.004504375 0.061762880 -0.037862544 0.016811326 -0.070123775 -0.003996571 -0.000090153 -0.011239786 -0.013103426 0.009512941 0.017464231 0.001168430 -0.007011460 0.005145806 0.012729827 -0.000159327 -0.012644997 -0.005420976 -0.009439857 0.011186465 -0.004057128 -0.029225770 -0.008922203 -0.031214970 0.002394110 -0.001244182 0.005237793 0.013373079 -0.050263590 0.041123733 -0.026738992 0.051863421 0.002917873 0.001225793 0.014857435 -0.008063667 0.007630902 0.002611376 -0.007043589 0.000401523 -0.003159023 -0.001728986 0.000614748 0.002572131 0.003231377 -0.005860661 -0.009731443 -0.004328946 -0.003899707 0.005686513 0.008894866 -0.009239213 -0.003980238 0.002893345 0.000307357 -0.003278649 -0.008552491 0.001797293 0.005829537 -0.002703014 -0.003693972 0.004023080 0.001836652 0.004617522 -0.006766486 -0.003296264 -0.003239599 -0.002432667 0.004505850 -0.006284622 0.000143615 0.000770109 0.000864336 0.000229442 -0.009092304 0.001130113 -0.004285396 0.001688094 0.001631824 -0.002917453 0.004489235 0.002475128 -0.007203710 0.004635592 0.003024575 -0.001762137 -0.005222989 0.002864001 0.004772354 0.001696584 -0.002190677 -0.003452871 -0.001740033 -0.002244422 0.002130328 0.003286461 -0.004466150 -0.001505936 0.001509605 0.070123775 0.016439663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.199744180990 -901.199809404347 -0.000065223357 -901.199809393666 0.000000010681 -901.199808698772 0.000000694894 -901.199807796498 0.000000902275 -901.199809279521 -0.000001483024 -901.199809424674 -0.000000145153 -901.199809477849 -0.000000053175 -901.199809478784 -0.000000000935 -901.199809479083 -0.000000000299 -901.199809479113 -0.000000000030 -901.199809479142 -0.000000000029 -901.199809479 12 8.968862562145e+02 -4.912492894978e+03 1.710779246307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13100 0.86137 1.02091 0.93373 1.38028 1.38594 1.14135 0.49030 0.49747 0.39024 1.13252 0.85918 0.97227 0.86764 1.31328 1.02741 1.03433 0.45751 0.25558 0.35050 1.13253 0.85918 0.97368 0.86041 1.29724 1.02815 1.04857 0.45133 0.21710 0.38786 1.15921 0.83102 0.82327 0.68978 0.96073 1.00677 1.11299 0.10558 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0.75609 0.52490 0.87382 0.86400 0.86373 0.08236 0.18873 0.08673 1.17442 0.81414 0.75610 0.52684 0.87583 0.85181 0.87428 0.07768 0.09849 0.17988 1.17442 0.81417 0.75552 0.53604 0.89162 0.85097 0.85948 0.16893 0.10302 0.08268 0.50981 0.20637 0.50799 0.21730 0.50687 0.24454 0.50605 0.21711 0.50855 0.24705 0.51612 0.24847 0.51079 0.22433 0.48485 0.16440 0.51071 0.25624 0.50533 0.23399 0.51551 0.23798 0.51570 0.24764 0.51567 0.25341 0.51576 0.25535 0.51540 0.25176 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 F O O N N 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 -0.232585 -0.270238 -0.256042 -0.193438 -0.381161 -0.138379 -0.504757 -0.363941 -0.046550 -0.157077 0.210717 0.144914 -0.610063 0.474798 -0.435446 -0.394409 -0.228939 -0.229492 -0.236851 0.283821 0.274710 0.248585 0.276840 0.244398 0.235407 0.264879 0.350751 0.233054 0.260683 0.246508 0.236654 0.230918 0.228889 0.232844 0.00000 -4.20027162e-01 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AuxInfo=1/0/N:19,17,18,15,16,13,7,8,14,9,10,6,12,11,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,13.3,14.3,18.1,19.1/rA:34FO1O1NNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s1s7s8;s5;s2s4s10;s3s5s6;s10;s13;s14;s14;s15;s16;s17s18;s6;s7;s7;s8;s8;s9;s10;s5;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000195677 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.16040319999985 0 1 AuxInfo=1/0/N:19,17,18,15,16,13,7,8,14,9,10,6,12,11,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,13.3,14.3,18.1,19.1/rA:34FO1O1NNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s1s7s8;s5;s2s4s10;s3s5s6;s10;s13;s14;s14;s15;s16;s17s18;s6;s7;s7;s8;s8;s9;s10;s5;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18318.inp" -scrdir="/scratch/" chk=000195677-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 000195677 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 19 16 16 14 14 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 15.9949146 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 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 0 2 2 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 (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| 0.000269 0.000069 0.085821 0.029660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.547481e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1403.6276254515 220 516 220 69 69 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 34 34 34 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 0 247.16040319999985 AuxInfo=1/0/N:19,17,18,15,16,13,7,8,14,9,10,6,12,11,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,13.3,14.3,18.1,19.1/rA:34FO1O1NNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s1s7s8;s5;s2s4s10;s3s5s6;s10;s13;s14;s14;s15;s16;s17s18;s6;s7;s7;s8;s8;s9;s10;s5;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.985675 0.000000 5.141790 5.424249 0.000000 3.132566 2.322217 3.640247 0.000000 5.399353 3.641569 2.334066 2.748922 0.000000 3.013456 3.702395 2.457665 1.488181 2.443154 0.000000 2.433584 4.653077 2.956857 2.371945 3.751897 1.544702 0.000000 2.441446 2.875136 4.683788 1.482371 4.179351 2.468311 2.454820 0.000000 1.478389 4.332202 4.407328 2.372378 4.675218 2.412055 1.535442 1.537411 0.000000 5.375772 2.475809 3.708879 2.457230 1.480611 2.866282 4.296646 3.870613 4.776349 0.000000 4.377437 1.270223 4.201493 1.371152 2.501741 2.533556 3.679284 2.507032 3.700504 1.549262 0.000000 4.517274 4.204305 1.266350 2.506417 1.378236 1.535705 2.593653 3.738084 3.790221 2.542107 2.960347 0.000000 6.798659 2.855360 4.793234 3.741086 2.490283 4.330936 5.661907 5.000874 6.084382 1.552407 2.545861 3.788440 0.000000 7.916779 4.332806 5.165735 4.979514 3.017344 5.246920 6.651302 6.348704 7.285256 2.553138 3.908914 4.389556 1.521587 0.000000 8.743905 5.382158 5.210837 5.798194 3.454875 5.878259 7.153738 7.163797 7.974632 3.526589 4.876882 4.732034 2.560855 1.419209 0.000000 8.398829 4.992638 5.981149 5.689659 3.893267 5.907977 7.410894 7.069467 7.992794 3.267328 4.618262 5.185291 2.553843 1.420114 2.439772 0.000000 9.881294 6.710456 6.045438 7.050463 4.549799 6.977082 8.272062 8.460695 9.190781 4.730316 6.171447 5.740593 3.863160 2.464874 1.414886 2.822011 0.000000 9.574003 6.398413 6.720089 6.958358 4.889176 6.999616 8.493285 8.377776 9.203744 4.537007 5.965677 6.118004 3.855422 2.462668 2.820710 1.411476 2.444080 0.000000 10.260962 7.146660 6.750343 7.560042 5.168231 7.478783 8.885035 9.004080 9.750746 5.146273 6.636013 6.363762 4.372187 2.850879 2.449899 2.450123 1.412843 1.415356 0.000000 2.886495 4.159807 2.962159 2.139707 2.931018 1.111296 2.182630 3.030681 2.854293 3.193781 3.024725 2.153525 4.743488 5.511591 6.263596 5.917714 7.244404 6.944572 7.550110 0.000000 2.560222 5.643910 3.124415 3.326183 4.386408 2.216298 1.099413 3.403538 2.196936 5.068960 4.617200 3.089235 6.499327 7.351239 7.810402 8.016676 8.821884 9.003029 9.374465 2.428584 0.000000 3.381651 4.917253 2.813920 2.834960 3.825830 2.185645 1.104440 2.905504 2.184769 4.549381 3.992238 2.696306 5.733860 6.718622 7.036071 7.648545 8.176770 8.707806 8.947577 3.073196 1.785850 0.000000 2.491482 2.898334 5.595486 2.148319 4.877176 3.224512 3.347057 1.103455 2.196924 4.292688 2.851190 4.570751 5.375219 6.742764 7.713300 7.303064 8.997220 8.644340 9.414102 3.488472 4.153690 3.947539 0.000000 3.358086 2.912333 5.094977 2.133444 4.541575 3.209214 3.044925 1.106125 2.206792 4.239267 2.828564 4.213289 5.108724 6.537522 7.251673 7.410135 8.611077 8.742047 9.280845 3.971114 4.070246 3.115319 1.786847 0.000000 2.069537 5.071102 5.123649 3.318805 5.580734 3.409467 2.236376 2.225552 1.101655 5.731030 4.584495 4.657491 6.948118 8.196445 8.816416 8.982353 10.062235 10.205337 10.701163 3.917546 2.723759 2.504691 2.795361 2.459745 0.000000 5.446454 2.977542 4.159707 2.934362 2.132078 3.182121 4.709811 4.317508 5.143092 1.113758 2.157470 3.026794 2.171380 2.758470 3.918502 2.957340 4.912703 4.182126 5.023018 3.114136 5.335181 5.170129 4.540929 4.887843 6.181984 0.000000 6.378262 4.428797 2.555560 3.761240 1.026197 3.383360 4.596832 5.171982 5.631305 2.151316 3.399452 2.059215 2.612690 2.646655 2.714152 3.597927 3.689660 4.379978 4.420705 3.820377 5.147113 4.542440 5.889050 5.456387 6.496419 2.703814 0.000000 7.005213 2.993479 4.800891 3.873910 2.723794 4.521695 5.654286 4.995108 6.083689 2.170952 2.789973 3.905316 1.105028 2.175706 2.676636 3.453947 4.083390 4.628298 4.883384 5.156319 6.566341 5.522342 5.503115 4.877668 6.823250 3.078853 2.777053 0.000000 6.982354 2.507692 5.721772 4.015594 3.412771 4.872326 6.188967 5.107000 6.362964 2.146081 2.665223 4.618047 1.103743 2.184118 3.381005 2.787015 4.580945 4.157869 4.894818 5.203062 7.070083 6.351712 5.271109 5.192987 7.215112 2.486986 3.673472 1.773778 0.000000 8.670058 5.355989 4.969451 5.687552 3.424839 5.786075 6.900173 6.963355 7.743637 3.698172 4.859370 4.588672 2.767234 2.180192 1.097880 3.436331 2.178098 3.918371 3.441761 6.348599 7.605646 6.621107 7.620713 6.912880 8.488236 4.353155 2.683008 2.435568 3.668357 0.000000 8.033174 4.634370 6.321583 5.483886 4.173447 5.833020 7.361280 6.785170 7.771319 3.241635 4.382750 5.384178 2.755026 2.180837 3.436060 1.097644 3.919562 2.174940 3.442089 5.719448 7.971515 7.731002 6.859238 7.202799 8.787441 2.672521 4.133882 3.797601 2.634525 4.345645 0.000000 10.603613 7.554606 6.414428 7.791044 5.209126 7.636088 8.828657 9.176991 9.834717 5.584858 6.989121 6.292680 4.737600 3.453598 2.178118 3.917654 1.095670 3.439169 2.179261 7.972389 9.347731 8.623748 9.793640 9.265393 10.652708 5.864839 4.261487 4.770743 5.510637 2.502917 5.015185 0.000000 10.093378 7.059771 7.516614 7.645650 5.732584 7.675891 9.197868 9.044084 9.859688 5.294861 6.666946 6.899004 4.728694 3.452372 3.916460 2.175921 3.437821 1.095777 2.179954 7.486153 9.653221 9.506488 9.214568 9.484269 10.895549 4.754914 5.300043 5.587976 4.880063 5.014065 2.500747 4.346276 0.000000 11.225063 8.234717 7.560886 8.597771 6.149001 8.437100 9.829674 10.053492 10.749746 6.203599 7.708117 7.279723 5.467698 3.946410 3.443868 3.443255 2.180425 2.182546 1.095532 8.460169 10.258221 9.890482 10.466196 10.350939 11.706637 6.027406 5.356758 5.959593 5.970974 4.347269 4.346534 2.513640 2.513432 0.000000 C14H15FN2O2 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 0 247.16040319999985 AuxInfo=1/0/N:19,17,18,15,16,13,7,8,14,9,10,6,12,11,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,13.3,14.3,18.1,19.1/rA:34FO1O1NNCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s1s7s8;s5;s2s4s10;s3s5s6;s10;s13;s14;s14;s15;s16;s17s18;s6;s7;s7;s8;s8;s9;s10;s5;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8910614 0.1818183 0.1642509 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= 10440 NPrTT= 53745 LenC2= 9165 LenP2D= 29930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.09D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -900.851080609333 -900.559579752320 0.291500857013 -901.081961505314 -0.522381752993 -901.150414746340 -0.068453241026 -901.193447528116 -0.043032781777 -901.199030744823 -0.005583216707 -901.199575291885 -0.000544547061 -901.199680624228 -0.000105332344 -901.199688703350 -0.000008079121 -901.199728926581 -0.000040223232 -901.199727604650 0.000001321931 -901.199729438337 -0.000001833686 -901.199729412852 0.000000025485 -901.199729499316 -0.000000086465 -901.199729502560 -0.000000003244 -901.199729502680 -0.000000000120 -901.199729502668 0.000000000011 -901.199729502726 -0.000000000058 -901.199729503 18 8.968866581941e+02 -4.912493376209e+03 1.710779363061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907172. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 2.55D+02 5.48D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.22D+02 1.55D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.52D-01 6.48D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.61D-04 1.41D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 2.86D-08 1.48D-05. 8 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 4.43D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.29D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 495 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.410 8.479 149.741 10.508 -8.869 125.740 303.061 14.663 304.438 19.474 -26.746 246.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2516.900S Wed Nov 1 11:54:45 2017 -24.25376 -18.74580 -18.74530 -14.05279 -14.04143 -10.01616 -10.01267 -10.00062 -9.97292 -9.97218 -9.95710 -9.92891 -9.92746 -9.91803 -9.91796 -9.91751 -9.91736 -9.91654 -9.91633 -1.07198 -0.96737 -0.95536 -0.89116 -0.86205 -0.79012 -0.74976 -0.73112 -0.71244 -0.68585 -0.68142 -0.62783 -0.60124 -0.58463 -0.55818 -0.55014 -0.53690 -0.51247 -0.49176 -0.47971 -0.46801 -0.46248 -0.44130 -0.43166 -0.42376 -0.41755 -0.41158 -0.40281 -0.38681 -0.38429 -0.38091 -0.37224 -0.36766 -0.36402 -0.35425 -0.34662 -0.34493 -0.33961 -0.32955 -0.32089 -0.30938 -0.30762 -0.29879 -0.29586 -0.24237 -0.23856 -0.23288 -0.22843 -0.21215 -0.20830 -0.05322 -0.05048 -0.03942 -0.03772 0.01739 0.05762 0.07054 0.07206 0.07416 0.07902 0.08621 0.09023 0.10159 0.10741 0.11520 0.11999 0.12570 0.13027 0.13343 0.14073 0.15199 0.15387 0.15499 0.16682 0.17003 0.17542 0.18460 0.18749 0.19938 0.20274 0.21247 0.22137 0.23138 0.24770 0.25306 0.25698 0.26265 0.26940 0.27251 0.28195 0.28572 0.29163 0.29982 0.30374 0.30802 0.31718 0.32437 0.33640 0.34262 0.35559 0.35883 0.36183 0.37017 0.37293 0.37706 0.38103 0.38847 0.39272 0.39863 0.40140 0.40868 0.41391 0.42476 0.43042 0.43703 0.44681 0.45888 0.46552 0.48172 0.48860 0.49708 0.51022 0.52682 0.52924 0.53808 0.55421 0.56138 0.57611 0.59765 0.61030 0.63414 0.64862 0.65568 0.66551 0.70685 0.71131 0.72177 0.75603 0.76839 0.78101 0.80011 0.83315 0.83765 0.85005 0.86607 0.86726 0.88559 0.89504 0.90793 0.92052 0.93307 0.93987 0.95063 0.97241 0.97996 0.99206 1.00380 1.01201 1.03128 1.04555 1.05001 1.07388 1.09336 1.10947 1.12216 1.13847 1.15003 1.15590 1.17744 1.20466 1.22256 1.23774 1.28207 1.31299 1.38039 1.40864 1.44745 1.48134 1.55855 1.67599 1.68879 1.93529 22.30826 22.39022 22.44669 22.46579 22.52800 22.54312 22.56352 22.57050 22.60196 22.63493 22.63984 22.66434 22.66959 22.76502 31.46829 31.51416 41.54923 41.55416 52.96932 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 F O O N N 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 -0.232572 -0.270316 -0.256048 -0.193277 -0.381188 -0.138687 -0.504735 -0.363865 -0.046651 -0.156923 0.210749 0.144933 -0.610196 0.474974 -0.435399 -0.394397 -0.228907 -0.229503 -0.236882 0.283877 0.274735 0.248581 0.276815 0.244360 0.235446 0.264821 0.350774 0.233085 0.260689 0.246494 0.236616 0.230893 0.228864 0.232840 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 O N N C C C C C C C C C C C C C C -0.232572 -0.270316 -0.256048 -0.193277 -0.030414 0.145190 0.018581 0.157310 0.188795 0.107898 0.210749 0.144933 -0.116423 0.474974 -0.188905 -0.157781 0.001986 -0.000639 -0.004042 0.00000 4.22793165e-01 -4.28253335e-04 -1.48805891e-01 2.08410158e+02 8.47939811e+00 1.49741295e+02 1.05079520e+01 -8.86881533e+00 1.25739950e+02 -15.1914 -7.0307 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