Gaussian 09 GINC-KIMIK2070 CBGUSER 000043128 EM64L-G09RevD.01 12-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 217.1543031999999 0 1 AuxInfo=1/0/N:6,7,9,10,13,14,15,16,4,5,8,12,17,11,1,3,2/E:(1,2)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:35FO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s9;s2s10;s11;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4698.inp" -scrdir="/scratch/" chk=000043128.chk nprocshared=4 mem=3GB #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 000043128 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 19 16 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 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 11 4 5 8 6 18 19 7 20 21 7 22 23 24 25 9 26 27 10 28 29 11 30 31 12 13 14 15 32 16 33 17 34 17 35 1.3394 1.2287 1.4626 1.4627 1.4555 1.5216 1.0975 1.0946 1.5216 1.0942 1.0975 1.5256 1.0947 1.0963 1.0964 1.0947 1.53 1.0979 1.0958 1.5311 1.0974 1.0956 1.5222 1.0959 1.0959 1.4907 1.377 1.3771 1.3948 1.085 1.3948 1.0857 1.3949 1.0859 1.3949 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 7 7 22 5 5 5 6 6 24 3 3 3 9 9 26 8 8 8 10 10 28 9 9 9 11 11 30 2 2 10 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 8 8 6 18 19 18 19 19 7 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 10 12 12 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 15 16 16 105.0472 112.4471 112.437 102.9624 111.7635 112.1869 109.6911 111.5932 108.5786 102.9182 113.1861 111.9823 109.9339 109.7485 108.9196 105.1721 111.5001 110.8218 111.7336 109.77 107.8601 105.1507 110.8716 111.5191 109.7216 111.7305 107.8635 110.2139 111.3739 108.7334 109.7377 109.6725 107.0416 112.2972 109.8436 111.0971 109.6299 106.653 107.1461 113.3963 108.3786 109.1918 109.7148 107.6453 108.4068 122.2795 119.091 118.6225 118.6817 118.6987 122.6196 118.6924 122.7596 118.5399 118.6914 122.0694 119.2381 120.0014 120.0454 119.9529 119.9988 120.0367 119.9644 120.013 119.9905 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 30 30 31 31 2 2 10 10 11 11 14 14 11 11 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 18 19 6 18 19 7 20 21 7 20 21 9 26 27 9 26 27 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 2 12 2 12 2 12 13 14 13 14 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 1 16 1 16 1 15 1 15 42.1377 -75.5201 162.2507 164.7317 47.0738 -75.1553 -42.2693 -160.874 75.5336 -164.8698 76.5255 -47.0668 179.2002 -58.7563 58.9567 -62.4733 59.5703 177.2832 -24.8821 -146.1591 93.6776 94.2272 -27.0498 -147.2131 -145.4031 93.32 -26.8433 25.225 -93.2905 146.4953 146.0801 27.5646 -92.6496 -94.1408 147.3437 27.1296 -0.2122 119.0738 -121.3442 120.912 -119.8021 -0.22 -119.4762 -0.1903 119.3918 -179.8693 -57.5931 60.7771 57.1249 179.4011 -62.2287 -60.1932 62.083 -179.5468 63.2149 -58.8624 -176.7643 -59.1824 178.7404 60.8384 -174.8653 63.0575 -54.8445 28.747 -152.2252 150.0774 -30.8947 -92.1496 86.8782 149.0613 -31.0163 -29.9981 149.9242 179.92 -1.1333 0.0008 178.9476 -179.9177 -0.2843 0.0014 179.6349 0.0033 179.7913 -178.9884 0.7996 -0.0078 179.9025 -179.6518 0.2585 -179.9404 -0.0097 0.2714 -179.7979 179.9427 0.012 0.0324 -179.8984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8236 LenP2D= 26760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.17D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00371 0.00422 0.00472 0.00678 0.00953 0.00971 0.01936 0.02127 0.02154 0.02157 0.02157 0.02158 0.02220 0.02275 0.02293 0.02355 0.02595 0.03262 0.03521 0.03671 0.03972 0.04261 0.04579 0.04872 0.05034 0.05180 0.05294 0.05625 0.05652 0.06027 0.06109 0.06258 0.07100 0.07195 0.08297 0.08340 0.08349 0.09284 0.09403 0.09625 0.09664 0.11512 0.12184 0.12587 0.12907 0.14777 0.15499 0.16000 0.16003 0.16029 0.20399 0.20686 0.21675 0.21740 0.22042 0.23086 0.23785 0.24417 0.24788 0.25014 0.25236 0.26484 0.28318 0.28771 0.29435 0.29942 0.30230 0.30893 0.33500 0.33932 0.33954 0.33977 0.33996 0.34089 0.34102 0.34109 0.34177 0.34220 0.34276 0.34291 0.34325 0.34385 0.34501 0.34656 0.35121 0.35284 0.35312 0.35525 0.35726 0.39365 0.42584 0.42638 0.46326 0.46604 0.48770 0.49444 0.51416 0.89803 RFO step: Lambda=-3.22459275D-07. 1 2 3 0.00257904 0.00000261 0.00000000 0.00000178 0.00000106 0.00000106 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 2.65724 2.39276 2.80859 2.80631 2.78630 2.92934 2.12005 2.08722 2.93267 2.08631 2.12216 2.96245 2.08648 2.08481 2.08483 2.08662 2.91762 2.12779 2.08698 2.91367 2.08741 2.09165 2.89856 2.09833 2.09752 2.84563 2.68681 2.68842 2.66488 2.06712 2.65867 2.06857 2.65730 2.06658 2.66034 2.06665 1.82801 1.99372 2.02109 1.81194 1.94627 1.92778 1.91970 1.97707 1.88186 1.81196 1.94338 1.94040 1.96426 1.92457 1.88001 1.82530 1.94475 1.92680 1.96249 1.92422 1.88074 1.82825 1.92699 1.94150 1.92516 1.96253 1.87995 1.96222 1.94072 1.88599 1.90540 1.89189 1.87486 1.97072 1.88790 1.91398 1.92021 1.89146 1.87743 1.99512 1.92243 1.92095 1.89858 1.87612 1.84402 2.11752 2.09540 2.07018 2.14120 2.06368 2.07831 2.10828 2.10165 2.07325 2.11206 2.05942 2.11170 2.06103 2.12809 2.09406 2.05897 2.12933 2.09488 2.06713 2.06834 2.14772 0.73228 -1.33388 2.85705 2.96155 0.89538 -1.19686 -0.72502 -2.84270 1.34402 -2.93749 1.22802 -0.86845 2.91953 -1.22113 0.83241 -1.23729 0.90524 2.95877 -0.44165 -2.56614 1.62785 1.64274 -0.48175 -2.57094 -2.53323 1.62547 -0.46373 0.42580 -1.64658 2.55038 2.52944 0.45706 -1.62916 -1.65411 2.55670 0.47048 0.00977 2.08339 -2.10097 2.12255 -2.08701 0.01182 -2.06148 0.01214 2.11097 3.08635 -1.06754 0.97521 0.92407 3.05336 -1.18706 -1.11315 1.01615 3.05890 1.25638 -0.88729 -2.91366 -0.85464 -2.99831 1.25850 -2.90291 1.23660 -0.78977 0.05330 -3.10245 2.20985 -0.94589 -2.08445 1.04299 3.12408 -0.01331 -0.00354 -3.14094 -3.13766 0.00182 -0.00031 3.13918 3.13849 -0.00183 0.00095 -3.13938 -0.00064 3.14113 -3.14016 0.00162 -0.00060 -3.14142 3.13969 -0.00114 -3.14094 0.00102 0.00047 -3.14075 3.14156 -0.00040 -0.00079 3.14044 0.00006 0.00006 0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00006 -0.00010 0.00000 0.00000 -0.00008 -0.00001 0.00002 -0.00006 0.00003 0.00004 -0.00005 0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00018 0.00007 0.00003 0.00002 0.00009 -0.00003 -0.00007 0.00003 0.00004 0.00005 -0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00004 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00006 0.00001 -0.00003 -0.00003 -0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00006 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00007 0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00008 -0.00009 0.00001 0.00001 -0.00001 -0.00023 -0.00004 0.00016 0.00001 0.00005 0.00006 -0.00019 -0.00001 -0.00003 0.00031 -0.00012 0.00005 -0.00006 -0.00002 0.00007 -0.00002 -0.00002 0.00004 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0.00007 0.00010 -0.00001 0.00013 -0.00015 -0.00008 0.00009 0.00006 -0.00004 -0.00006 0.00001 -0.00015 0.00005 0.00002 0.00012 0.00017 0.00009 -0.00018 0.00004 -0.00008 -0.00002 -0.00002 0.00003 -0.00014 0.00008 0.00012 -0.00008 -0.00009 -0.00031 0.00035 -0.00047 0.00047 0.00005 -0.00050 0.00035 0.00006 -0.00044 0.00057 0.00001 -0.00025 0.00010 0.00016 0.00033 -0.00012 -0.00021 0.00008 -0.00015 0.00006 0.00018 -0.00026 0.00009 0.00001 0.00004 -0.00005 -0.00010 0.00006 0.00004 -0.00009 0.00006 0.00003 0.00037 0.00035 0.00038 0.00018 0.00016 0.00019 0.00072 0.00062 0.00083 0.00100 0.00090 0.00111 0.00010 0.00021 0.00005 -0.00009 0.00002 -0.00014 -0.00128 -0.00132 -0.00137 -0.00129 -0.00132 -0.00138 -0.00119 -0.00122 -0.00127 -0.00147 -0.00166 -0.00157 -0.00153 -0.00172 -0.00162 -0.00148 -0.00167 -0.00158 0.00167 0.00189 0.00183 0.00167 0.00189 0.00183 0.00186 0.00208 0.00203 0.00145 0.00058 0.00066 0.00137 0.00050 0.00058 0.00134 0.00048 0.00055 -0.00223 -0.00156 -0.00180 -0.00144 -0.00077 -0.00101 -0.00151 -0.00084 -0.00109 -0.00080 -0.00030 -0.00104 -0.00054 -0.00096 -0.00046 -0.00010 -0.00011 -0.00059 -0.00060 0.00011 0.00039 0.00013 0.00040 0.00008 0.00008 0.00007 0.00007 -0.00020 -0.00027 -0.00046 -0.00054 -0.00018 -0.00039 -0.00019 -0.00039 0.00003 0.00008 0.00010 0.00015 0.00016 0.00011 0.00036 0.00031 2.65729 2.39281 2.80870 2.80648 2.78641 2.92928 2.12009 2.08723 2.93273 2.08629 2.12218 2.96235 2.08646 2.08479 2.08482 2.08660 2.91753 2.12780 2.08710 2.91340 2.08742 2.09167 2.89832 2.09836 2.09752 2.84556 2.68694 2.68853 2.66475 2.06718 2.65863 2.06861 2.65736 2.06656 2.66032 2.06662 1.82803 1.99353 2.02103 1.81181 1.94630 1.92773 1.91976 1.97717 1.88185 1.81209 1.94323 1.94032 1.96435 1.92463 1.87996 1.82524 1.94476 1.92665 1.96254 1.92424 1.88086 1.82842 1.92708 1.94131 1.92520 1.96245 1.87993 1.96220 1.94075 1.88585 1.90548 1.89201 1.87479 1.97063 1.88760 1.91433 1.91975 1.89193 1.87749 1.99461 1.92278 1.92101 1.89815 1.87668 1.84403 2.11727 2.09550 2.07033 2.14152 2.06356 2.07810 2.10836 2.10151 2.07332 2.11224 2.05916 2.11179 2.06105 2.12813 2.09401 2.05887 2.12939 2.09492 2.06704 2.06840 2.14775 0.73265 -1.33353 2.85744 2.96172 0.89554 -1.19668 -0.72430 -2.84207 1.34485 -2.93649 1.22892 -0.86735 2.91963 -1.22092 0.83245 -1.23738 0.90526 2.95864 -0.44294 -2.56746 1.62648 1.64146 -0.48307 -2.57232 -2.53442 1.62425 -0.46500 0.42433 -1.64824 2.54882 2.52791 0.45534 -1.63079 -1.65559 2.55503 0.46890 0.01144 2.08527 -2.09914 2.12422 -2.08513 0.01365 -2.05961 0.01422 2.11300 3.08780 -1.06696 0.97587 0.92544 3.05386 -1.18649 -1.11180 1.01662 3.05946 1.25415 -0.88884 -2.91546 -0.85608 -2.99908 1.25749 -2.90442 1.23576 -0.79086 0.05249 -3.10275 2.20881 -0.94643 -2.08541 1.04253 3.12398 -0.01342 -0.00414 -3.14154 -3.13755 0.00220 -0.00018 3.13957 3.13857 -0.00175 0.00102 -3.13931 -0.00084 3.14087 -3.14062 0.00108 -0.00078 3.14138 3.13950 -0.00153 -3.14092 0.00110 0.00056 -3.14060 -3.14146 -0.00029 -0.00042 3.14074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000026 0.008493 0.002579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.543447e-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 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 11 4 5 8 6 18 19 7 20 21 7 22 23 24 25 9 26 27 10 28 29 11 30 31 12 13 14 15 32 16 33 17 34 17 35 1.4061 1.2662 1.4862 1.485 1.4744 1.5501 1.1219 1.1045 1.5519 1.104 1.123 1.5677 1.1041 1.1032 1.1032 1.1042 1.5439 1.126 1.1044 1.5419 1.1046 1.1069 1.5339 1.1104 1.11 1.5058 1.4218 1.4227 1.4102 1.0939 1.4069 1.0946 1.4062 1.0936 1.4078 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 7 7 22 5 5 5 6 6 24 3 3 3 9 9 26 8 8 8 10 10 28 9 9 9 11 11 30 2 2 10 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 8 8 6 18 19 18 19 19 7 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 10 12 12 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 15 16 16 104.7371 114.2319 115.8 103.8166 111.513 110.4538 109.9906 113.2779 107.8226 103.8176 111.3476 111.1767 112.5438 110.2695 107.7164 104.582 111.4261 110.3973 112.4425 110.2497 107.7586 104.751 110.4084 111.2397 110.3035 112.4449 107.7134 112.4271 111.1953 108.0592 109.1714 108.3972 107.4217 112.9142 108.169 109.6629 110.0202 108.3724 107.5691 114.3118 110.1473 110.0625 108.7808 107.4935 105.6546 121.325 120.0576 118.6124 122.6815 118.2399 119.0782 120.7953 120.4159 118.7887 121.0123 117.9962 120.9914 118.0886 121.9307 119.9808 117.9704 122.0016 120.028 118.4378 118.507 123.0553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 30 30 31 31 2 2 10 10 11 11 14 14 11 11 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 18 19 6 18 19 7 20 21 7 20 21 9 26 27 9 26 27 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 2 12 2 12 2 12 13 14 13 14 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 1 16 1 16 1 15 1 41.9565 -76.4259 163.697 169.6841 51.3017 -68.5753 -41.5405 -162.8746 77.0064 -168.3058 70.3602 -49.7588 167.2767 -69.9656 47.6933 -70.8913 51.8664 169.5253 -25.3049 -147.0293 93.2688 94.1223 -27.6021 -147.304 -145.1433 93.1323 -26.5696 24.3963 -94.3423 146.1263 144.926 26.1874 -93.3441 -94.7735 146.4879 26.9564 0.5598 119.3693 -120.3765 121.6134 -119.5771 0.677 -118.114 0.6955 120.9496 176.8348 -61.1658 55.8757 52.9454 174.9448 -68.0137 -63.7786 58.2208 175.2623 71.9854 -50.8378 -166.9405 -48.9672 -171.7905 72.1069 -166.3245 70.8522 -45.2505 3.0538 -177.7571 126.6153 -54.1956 -119.4303 59.7588 178.9966 -0.7627 -0.203 -179.9623 -179.7749 0.1041 -0.0175 179.8615 179.8224 -0.1049 0.0542 -179.8731 -0.0369 179.9737 -179.9178 0.0928 -0.0343 180.0098 179.8908 -0.0652 -179.9628 0.0585 0.0268 -179.9519 -180.0018 -0.0232 -0.045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.1543031999999 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2.462355 1.410196 2.835374 0.000000 2.418408 4.224484 8.251430 8.914195 9.294928 10.392809 10.614607 6.862865 6.387909 5.076377 3.820058 2.462883 2.838757 1.406905 2.473617 0.000000 1.406150 5.035247 8.740059 9.501164 9.616488 10.963033 11.031090 7.293653 6.711003 5.245121 4.305328 2.800265 2.415229 2.412292 1.406182 1.407793 0.000000 10.713412 5.421376 2.165746 1.121884 2.761506 2.202414 3.010734 2.721476 4.221307 5.211609 5.682899 6.903328 7.597210 7.654439 8.850429 8.897529 9.402342 0.000000 10.673229 4.758284 2.139195 1.104507 3.324010 2.230723 3.395309 2.828358 4.147196 5.247113 5.394138 6.723766 7.690506 7.267309 8.961856 8.595593 9.327985 1.799190 0.000000 10.926649 5.611940 2.148921 3.328442 1.104026 3.391989 2.222843 2.880287 2.945803 4.330547 5.516324 6.879742 7.280487 8.021115 8.673569 9.307012 9.558697 3.818353 4.183602 0.000000 10.850576 5.903831 2.161335 2.762811 1.123001 3.024881 2.208407 2.734226 3.484076 4.608143 5.733008 6.975756 7.303773 8.101758 8.635235 9.323397 9.524273 2.706920 3.813146 1.798492 0.000000 12.994514 7.294805 3.310146 2.207366 3.253332 1.104115 2.235659 4.551086 5.804755 7.097632 7.687011 9.035775 9.762844 9.790861 11.075299 11.097491 11.651955 2.389346 2.812777 4.240881 3.512568 0.000000 12.767702 6.632091 2.926539 2.193662 3.207011 1.103235 2.207234 4.312312 5.311441 6.734285 7.208605 8.656935 9.532226 9.337974 10.886456 10.712511 11.385756 3.064261 2.417496 3.937821 3.966404 1.783046 0.000000 12.888473 7.001448 2.936747 3.212928 2.195364 2.207931 1.103244 4.334862 4.850111 6.364778 7.265162 8.728824 9.353133 9.680378 10.757025 11.042596 11.494271 3.960701 3.954516 2.405351 3.066598 2.963219 2.332354 0.000000 13.096967 7.626277 3.305093 3.240776 2.206631 2.235750 1.104194 4.555813 5.353661 6.717107 7.723377 9.087745 9.562153 10.110032 10.923557 11.407787 11.741585 3.483965 4.237855 2.804088 2.390880 2.410768 2.970075 1.782604 0.000000 8.533040 3.807847 2.154600 2.858645 2.747072 4.122083 4.069150 1.125980 2.189375 2.765515 3.558153 4.695663 5.155006 5.736687 6.456041 6.931284 7.204767 2.642010 3.372472 3.222035 2.491909 4.714082 4.884603 4.826480 4.633251 0.000000 8.288567 2.567278 2.098388 2.629255 3.423151 4.083643 4.459507 1.104384 2.163254 2.830904 2.922963 4.252756 5.170515 4.977130 6.466955 6.309772 6.916885 2.863922 2.527918 3.881101 3.697235 4.830911 4.491924 5.005313 5.310709 1.797810 0.000000 8.388360 2.646964 2.754309 4.059441 3.556684 4.997274 4.739608 2.160439 1.104612 2.182571 2.763413 4.219647 4.994275 5.163721 6.376951 6.509656 6.989797 4.670828 4.167110 3.271194 4.164228 6.008913 5.189046 4.828481 5.674175 3.091213 2.458671 0.000000 8.746463 3.911703 2.737698 4.186160 2.815426 4.965811 4.275789 2.181493 1.106853 2.162924 3.503184 4.762755 5.085121 5.994660 6.478547 7.218751 7.387533 4.547187 4.712964 2.297393 3.094620 5.869662 5.454609 4.512955 4.957895 2.571756 3.080838 1.784213 0.000000 6.492289 3.183092 4.133554 5.175535 4.622893 6.421466 6.134055 2.759443 2.188527 1.110390 2.163871 2.837541 2.876700 4.182942 4.216915 5.203046 5.178498 5.098748 5.483473 4.545408 4.434097 7.132594 7.046264 6.664645 6.723155 2.481413 3.106608 3.099498 2.576645 0.000000 6.534768 3.129773 4.677726 5.968952 5.125029 7.059288 6.604968 3.516734 2.187117 1.109961 2.146687 2.856498 2.933436 4.187206 4.273237 5.220697 5.217304 6.188816 6.210139 4.707088 5.235628 7.939475 7.495773 6.863665 7.306262 3.722848 3.873825 2.606311 2.409989 1.769215 0.000000 4.573396 4.062219 6.389235 7.429569 6.888542 8.714561 8.413767 4.991039 4.157998 2.645312 2.807476 2.189257 1.093873 3.448830 2.161241 3.932586 3.404670 7.342357 7.611683 6.669796 6.695990 9.438777 9.282636 8.870867 9.000174 4.764745 5.109997 4.757153 4.487057 2.320131 2.400824 0.000000 4.595018 2.449711 6.685798 7.258385 7.905934 8.700617 9.071604 5.450012 5.127011 4.199160 2.673363 2.164303 3.432779 1.094641 3.929654 2.182567 3.417768 7.407029 6.791588 7.994378 8.123355 9.448551 8.881747 9.429104 9.963998 5.786646 4.712420 5.022775 6.124682 4.629892 4.614410 4.340513 0.000000 2.638174 5.849406 8.787024 9.704184 9.356744 11.072388 10.871644 7.342025 6.615015 5.076391 4.759934 3.464035 2.194512 3.928582 1.093590 3.453444 2.170295 9.522387 9.778194 9.179812 9.101434 11.741763 11.637775 11.363356 11.440127 7.051167 7.279606 7.120243 6.999997 4.738255 4.806127 2.515563 5.023023 0.000000 2.642009 4.896761 9.033176 9.602230 10.156469 11.090771 11.417107 7.687938 7.288891 6.055629 4.705227 3.464650 3.932020 2.192297 3.453559 1.093624 2.172278 9.599048 9.183390 10.209856 10.222938 11.778413 11.351083 11.833881 12.240865 7.802327 7.033493 7.327674 8.171828 6.224271 6.234770 5.025740 2.550129 4.338059 0.000000 1.7700330 0.1320424 0.1276958 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= 197 197 197 197 198 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8057 LenP2D= 26058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.83D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 197 197 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -772.741646529152 -772.856981526554 -0.115334997402 -772.978210893170 -0.121229366616 -770.278427390630 2.699783502540 -772.776766974259 -2.498339583629 -773.063048756192 -0.286281781933 -773.076177458763 -0.013128702570 -773.076977378589 -0.000799919826 -773.077261145375 -0.000283766786 -773.077264961441 -0.000003816066 -773.077398829161 -0.000133867720 -773.077398829427 -0.000000000266 -773.077399067877 -0.000000238450 -773.077399135334 -0.000000067457 -773.077399144358 -0.000000009024 -773.077399145518 -0.000000001160 -773.077399145521 -0.000000000003 -773.077399145551 -0.000000000030 -773.077399146 18 7.704942931283e+02 -4.091626327145e+03 1.404553022925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86511819e-01 -2.91787517e-01 -1.17574501e+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 9 8 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 1 1 1 0.043366164 0.013804464 -0.015743817 -0.021872056 0.014104353 0.046559161 0.010554677 -0.002313417 0.004209721 -0.005661080 0.005027667 0.008455707 -0.011977851 -0.007583792 0.005313700 -0.012520589 0.014604666 0.003321921 -0.015211981 -0.008300734 -0.003632702 0.002973393 -0.009025794 0.015048396 0.007622641 -0.002970735 0.003618942 -0.002986283 0.005642852 -0.001244188 0.013817765 -0.010557102 -0.029353722 -0.041630885 -0.016017421 0.007391436 0.019725273 -0.008227843 -0.017775432 0.015767453 0.021171214 0.006147639 0.010980344 -0.011603130 -0.011595597 0.006459516 0.015991741 0.006144045 -0.038696058 -0.012713764 0.013653849 0.006499513 0.005737032 -0.012197235 0.005358168 0.002937099 0.004151629 0.004934130 -0.005143040 0.001112015 0.006491968 -0.000087757 -0.013870298 -0.002931710 0.005564294 -0.002467049 -0.001608458 0.002767315 0.003799656 -0.002217267 -0.003911891 0.001871794 -0.003975207 -0.002606439 -0.004836905 0.003634541 0.003232801 -0.016254154 0.003207248 0.002949105 0.004709821 -0.002178567 0.001607706 0.004903487 -0.004998861 -0.002767974 -0.003898759 0.004656481 -0.001329117 -0.006444244 0.002940007 -0.008543664 -0.000791631 -0.004301211 -0.003842807 -0.001118364 -0.005258076 -0.000436575 0.003975766 0.005049030 -0.002501284 -0.003857425 0.003987823 0.005341973 0.000692837 0.046559161 0.012152484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -773.099461746276 -773.099611870249 -0.000150123973 -773.099611725772 0.000000144477 -773.099733022198 -0.000121296426 -773.099732449358 0.000000572839 -773.099733329681 -0.000000880323 -773.099733337200 -0.000000007519 -773.099733373272 -0.000000036071 -773.099733374060 -0.000000000788 -773.099733374226 -0.000000000166 -773.099733374218 0.000000000008 -773.099733374 11 7.692100949638e+02 -4.030387999639e+03 1.374808132385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|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 1.13099 0.86132 1.02663 0.91634 1.10755 1.40876 1.39920 0.34864 0.50093 0.49608 1.13254 0.85915 0.97568 0.87030 1.29490 1.05124 1.01858 0.41417 0.31955 0.28264 1.15945 0.83082 0.83547 0.75705 0.90343 0.90442 1.19346 0.06259 0.06732 0.37017 1.17437 0.81419 0.73382 0.61981 0.85787 0.83011 0.93086 0.07965 0.10562 0.21839 1.17436 0.81421 0.73322 0.62287 0.84492 0.89112 0.88515 0.06622 0.15601 0.16587 1.17431 0.81424 0.72617 0.61698 0.86772 0.85905 0.92474 0.11594 0.11725 0.22221 1.17432 0.81424 0.72602 0.62105 0.87371 0.85647 0.92043 0.12642 0.11813 0.21833 1.17434 0.81422 0.73232 0.62445 0.79913 0.91665 0.91341 0.03315 0.14596 0.21792 1.17428 0.81417 0.72215 0.64778 0.84296 0.88836 0.93168 0.07498 0.12341 0.18390 1.17425 0.81413 0.72141 0.67147 0.88306 0.89540 0.90400 0.11246 0.17798 0.17971 1.17465 0.81375 0.79148 0.36228 0.91146 0.77101 0.76731 0.02678 0.13200 0.11719 1.17436 0.81385 0.75112 0.48779 0.89980 0.85276 0.85403 -0.07690 -0.01812 -0.03424 1.17440 0.81399 0.75359 0.57058 0.91805 0.84561 0.84264 0.04224 0.19165 0.15741 1.17441 0.81401 0.75652 0.55733 0.91233 0.83727 0.85044 0.06244 0.16659 0.19033 1.17434 0.81411 0.74898 0.54998 0.91590 0.85276 0.86552 0.08719 0.17673 0.20063 1.17434 0.81412 0.75008 0.55502 0.92776 0.85649 0.84845 0.08960 0.19196 0.16181 1.17457 0.81395 0.78614 0.32322 0.68325 0.89764 0.89160 0.01914 0.04142 0.03530 0.51256 0.31683 0.51707 0.25378 0.51859 0.26560 0.51165 0.31673 0.51518 0.28026 0.51604 0.25595 0.51616 0.25794 0.51518 0.27930 0.51046 0.33504 0.51483 0.22374 0.50864 0.25648 0.51577 0.27501 0.50741 0.26612 0.50744 0.25024 0.51716 0.22843 0.50815 0.20718 0.50907 0.23131 0.50876 0.22894 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 F O 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 H H H -0.196437 -0.218734 -0.084162 -0.364690 -0.353950 -0.438622 -0.449108 -0.371542 -0.403661 -0.533857 0.132092 0.295550 -0.310156 -0.321683 -0.386137 -0.369638 0.333769 0.170611 0.229159 0.215806 0.171622 0.204557 0.228009 0.225900 0.205520 0.154497 0.261425 0.234880 0.209215 0.226471 0.242313 0.254409 0.284663 0.259620 0.262291 0.00000 -1.19107204e-01 -5.62617449e-01 -9.45475001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3027 -1.4300 -2.4032 2.8128 -106.9031 -96.3641 -102.6338 -1.0338 4.9813 3.3996 -4.9361 5.6029 -0.6668 -1.0338 4.9813 3.3996 -73.1177 -2.8906 3.8713 22.1646 7.5013 7.0600 26.2210 -2.7617 4.8449 18.5760 -10105.3513 -582.7605 -433.4311 71.1630 32.1956 94.9615 -68.7444 -129.5163 -74.3274 -1603.9073 -1598.0296 -158.0897 56.6013 -44.2406 23.1622 0 -773.0997334 4.229E-9 3.532E-5 -3.6698708,4.1656106,-0.4957398,-0.7686407,3.7034644,2.5275443 C01 [X(C14H18F1N1O1)] -0.1191072 -0.5626174 -0.945475 @ 0.000058096 -0.000007573 -0.000018086 -0.000062866 0.000031202 0.000020407 0.000010188 -0.000006011 0.000070158 -0.000040781 0.000030053 -0.000001748 -0.000045143 -0.000032949 -0.000054829 -0.000024460 -0.000022556 -0.000018880 0.000007679 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0.000005841 -0.000000586 0.000015185 -0.000009254 0.000009140 -0.000018581 217.1543031999999 AuxInfo=1/0/N:6,7,9,10,13,14,15,16,4,5,8,12,17,11,1,3,2/E:(1,2)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:35FO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s9;s2s10;s11;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000043128 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.1543031999999 0 1 AuxInfo=1/0/N:6,7,9,10,13,14,15,16,4,5,8,12,17,11,1,3,2/E:(1,2)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:35FO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s9;s2s10;s11;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32754.inp" -scrdir="/scratch/" chk=000043128-Freq.chk nprocshared=4 mem=3GB #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 000043128 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 19 16 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 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000238 0.000063 0.111785 0.029242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.440092e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1113.2700595174 206 480 206 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1543031999999 AuxInfo=1/0/N:6,7,9,10,13,14,15,16,4,5,8,12,17,11,1,3,2/E:(1,2)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:35FO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s9;s2s10;s11;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.410901 0.000000 10.126475 4.338955 0.000000 10.857512 5.095954 1.486244 0.000000 10.985624 5.551583 1.485037 2.353121 0.000000 12.332507 6.449565 2.390036 1.550143 2.470801 0.000000 12.408948 6.698709 2.390518 2.466602 1.551903 1.567659 0.000000 8.672896 3.201108 1.474446 2.486310 2.507048 3.757065 3.766718 0.000000 8.101807 2.846129 2.508924 3.846363 3.149304 4.890321 4.548444 1.543936 0.000000 6.618705 2.444460 3.881546 5.052565 4.524370 6.262562 5.989108 2.571918 1.541850 0.000000 5.711386 1.266196 4.578870 5.505919 5.560912 6.865168 6.896958 3.231795 2.584054 1.533853 0.000000 4.206415 2.404335 6.006104 6.859830 6.933460 8.272266 8.314878 4.595269 3.973001 2.613897 1.505843 0.000000 3.695890 3.702818 6.722928 7.663105 7.421336 9.034327 8.899835 5.281676 4.545186 3.011836 2.569285 1.421798 0.000000 3.693567 2.817634 6.907838 7.593211 7.996401 9.050186 9.280898 5.555695 5.097098 3.904855 2.513725 1.422652 2.451846 0.000000 2.416155 4.866529 8.098400 8.976902 8.803206 10.381586 10.282817 6.643329 5.954987 4.421895 3.858451 2.462354 1.410196 2.835374 0.000000 2.418408 4.224484 8.251431 8.914195 9.294927 10.392809 10.614607 6.862866 6.387910 5.076377 3.820059 2.462883 2.838756 1.406906 2.473617 0.000000 1.406150 5.035247 8.740059 9.501164 9.616487 10.963032 11.031089 7.293652 6.711003 5.245121 4.305328 2.800265 2.415228 2.412292 1.406182 1.407793 0.000000 10.713412 5.421376 2.165746 1.121885 2.761506 2.202414 3.010735 2.721476 4.221307 5.211609 5.682899 6.903328 7.597210 7.654439 8.850429 8.897529 9.402342 0.000000 10.673229 4.758284 2.139195 1.104507 3.324010 2.230723 3.395309 2.828358 4.147196 5.247113 5.394137 6.723766 7.690506 7.267309 8.961856 8.595593 9.327984 1.799190 0.000000 10.926649 5.611940 2.148921 3.328442 1.104026 3.391989 2.222843 2.880287 2.945803 4.330547 5.516324 6.879743 7.280488 8.021115 8.673569 9.307013 9.558697 3.818353 4.183602 0.000000 10.850576 5.903831 2.161335 2.762812 1.123002 3.024881 2.208407 2.734226 3.484077 4.608143 5.733008 6.975757 7.303773 8.101758 8.635235 9.323397 9.524273 2.706921 3.813146 1.798492 0.000000 12.994514 7.294804 3.310145 2.207366 3.253332 1.104115 2.235658 4.551086 5.804755 7.097631 7.687010 9.035775 9.762844 9.790860 11.075298 11.097491 11.651954 2.389346 2.812776 4.240880 3.512568 0.000000 12.767702 6.632090 2.926538 2.193661 3.207010 1.103235 2.207233 4.312312 5.311440 6.734285 7.208604 8.656935 9.532225 9.337973 10.886455 10.712511 11.385755 3.064260 2.417496 3.937821 3.966404 1.783046 0.000000 12.888472 7.001448 2.936747 3.212928 2.195364 2.207931 1.103244 4.334862 4.850111 6.364778 7.265162 8.728824 9.353134 9.680378 10.757025 11.042596 11.494271 3.960702 3.954516 2.405352 3.066598 2.963218 2.332353 0.000000 13.096966 7.626277 3.305093 3.240777 2.206631 2.235749 1.104195 4.555812 5.353661 6.717106 7.723377 9.087745 9.562153 10.110032 10.923557 11.407787 11.741584 3.483965 4.237854 2.804088 2.390880 2.410767 2.970075 1.782605 0.000000 8.533040 3.807847 2.154601 2.858645 2.747072 4.122083 4.069151 1.125980 2.189375 2.765514 3.558153 4.695664 5.155006 5.736687 6.456040 6.931285 7.204767 2.642010 3.372473 3.222036 2.491910 4.714082 4.884603 4.826481 4.633251 0.000000 8.288566 2.567277 2.098389 2.629255 3.423151 4.083643 4.459507 1.104384 2.163253 2.830903 2.922962 4.252756 5.170515 4.977130 6.466954 6.309772 6.916884 2.863922 2.527918 3.881101 3.697236 4.830911 4.491924 5.005313 5.310709 1.797810 0.000000 8.388359 2.646963 2.754309 4.059441 3.556683 4.997274 4.739608 2.160439 1.104612 2.182571 2.763413 4.219646 4.994274 5.163721 6.376951 6.509656 6.989796 4.670828 4.167110 3.271194 4.164228 6.008912 5.189046 4.828481 5.674175 3.091213 2.458671 0.000000 8.746463 3.911702 2.737699 4.186161 2.815426 4.965811 4.275789 2.181493 1.106853 2.162923 3.503183 4.762755 5.085121 5.994659 6.478547 7.218751 7.387532 4.547188 4.712965 2.297393 3.094620 5.869662 5.454609 4.512955 4.957896 2.571757 3.080837 1.784212 0.000000 6.492289 3.183092 4.133554 5.175535 4.622893 6.421466 6.134055 2.759443 2.188527 1.110389 2.163871 2.837541 2.876700 4.182941 4.216915 5.203046 5.178497 5.098749 5.483473 4.545409 4.434098 7.132594 7.046263 6.664646 6.723155 2.481413 3.106607 3.099497 2.576645 0.000000 6.534767 3.129773 4.677726 5.968952 5.125029 7.059288 6.604969 3.516734 2.187118 1.109961 2.146687 2.856498 2.933436 4.187206 4.273237 5.220697 5.217304 6.188816 6.210140 4.707089 5.235628 7.939474 7.495773 6.863665 7.306262 3.722848 3.873824 2.606311 2.409989 1.769215 0.000000 4.573395 4.062219 6.389235 7.429569 6.888541 8.714560 8.413767 4.991039 4.157999 2.645312 2.807477 2.189257 1.093874 3.448831 2.161241 3.932586 3.404670 7.342357 7.611683 6.669796 6.695990 9.438777 9.282636 8.870867 9.000174 4.764745 5.109997 4.757153 4.487057 2.320130 2.400824 0.000000 4.595018 2.449712 6.685798 7.258384 7.905934 8.700617 9.071604 5.450012 5.127011 4.199160 2.673362 2.164303 3.432778 1.094640 3.929653 2.182567 3.417767 7.407029 6.791588 7.994378 8.123355 9.448550 8.881746 9.429104 9.963998 5.786646 4.712420 5.022775 6.124681 4.629891 4.614409 4.340513 0.000000 2.638174 5.849406 8.787024 9.704183 9.356743 11.072387 10.871644 7.342025 6.615015 5.076391 4.759935 3.464034 2.194512 3.928582 1.093590 3.453444 2.170295 9.522387 9.778194 9.179812 9.101434 11.741762 11.637774 11.363356 11.440126 7.051167 7.279606 7.120242 6.999996 4.738254 4.806127 2.515562 5.023022 0.000000 2.642010 4.896762 9.033177 9.602229 10.156469 11.090771 11.417107 7.687939 7.288891 6.055630 4.705228 3.464651 3.932020 2.192297 3.453559 1.093624 2.172279 9.599048 9.183390 10.209857 10.222939 11.778413 11.351083 11.833882 12.240865 7.802327 7.033492 7.327674 8.171828 6.224271 6.234770 5.025741 2.550129 4.338059 0.000000 C14H18FNO 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 0 217.1543031999999 AuxInfo=1/0/N:6,7,9,10,13,14,15,16,4,5,8,12,17,11,1,3,2/E:(1,2)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.1/rA:35FO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s9;s2s10;s11;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7700331 0.1320424 0.1276958 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= 9591 NPrTT= 48616 LenC2= 8057 LenP2D= 26058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.83D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 197 197 197 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -772.789232177461 -772.892612054458 -0.103379876997 -772.982776918525 -0.090164864067 -770.098424290465 2.884352628059 -772.753607533893 -2.655183243427 -773.079604258579 -0.325996724686 -773.097430492171 -0.017826233592 -773.099218359538 -0.001787867367 -773.099648478979 -0.000430119441 -773.099657323229 -0.000008844250 -773.099659421837 -0.000002098608 -773.099703180392 -0.000043758555 -773.099703257016 -0.000000076624 -773.099703275748 -0.000000018733 -773.099703371191 -0.000000095442 -773.099703386062 -0.000000014872 -773.099703386204 -0.000000000141 -773.099703386239 -0.000000000036 -773.099703386243 -0.000000000004 -773.099703386 19 7.692102525532e+02 -4.030388426876e+03 1.374808411419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 402653184 MDV= 175201260 LenX= 175201260 LenY= 175158383 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748289. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 3.63D+02 1.40D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 1.55D+02 3.25D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 6.02D-01 9.13D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 2.74D-04 1.42D-03. 60 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 3.01D-08 1.91D-05. 6 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 5.07D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 1.08D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 488 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.510 -1.581 149.417 -14.293 6.283 102.638 352.327 -17.055 300.959 -43.109 31.562 177.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1904.100S 2017-05-12T03:36:09.000+02:00 -24.28807 -18.75968 -13.97641 -10.00986 -9.99564 -9.93909 -9.93571 -9.93458 -9.93383 -9.93165 -9.91304 -9.90838 -9.90759 -9.90695 -9.89124 -9.88759 -9.88648 -1.11714 -0.95500 -0.83685 -0.80773 -0.72908 -0.71024 -0.70769 -0.68641 -0.64457 -0.62497 -0.58508 -0.57946 -0.54527 -0.51249 -0.50726 -0.49890 -0.48761 -0.45354 -0.44222 -0.43769 -0.42452 -0.42000 -0.40814 -0.40521 -0.40334 -0.39238 -0.37890 -0.36774 -0.36341 -0.35223 -0.34615 -0.34212 -0.33134 -0.32770 -0.31620 -0.31601 -0.30118 -0.29723 -0.29490 -0.28765 -0.27690 -0.26935 -0.25594 -0.23999 -0.20894 -0.15382 -0.10278 -0.06500 -0.01623 0.03646 0.07496 0.08137 0.08839 0.09298 0.09757 0.10212 0.11039 0.11750 0.12509 0.13205 0.13606 0.13639 0.14191 0.14831 0.15067 0.15578 0.16297 0.16831 0.17637 0.18201 0.18532 0.19033 0.20602 0.20809 0.22376 0.22901 0.23559 0.24018 0.24729 0.25397 0.26124 0.26218 0.26908 0.27882 0.28163 0.28785 0.28944 0.30134 0.30520 0.31131 0.31362 0.32411 0.32652 0.33861 0.34281 0.34652 0.35904 0.36027 0.36360 0.36762 0.37731 0.38200 0.39049 0.39591 0.39900 0.40728 0.41813 0.43582 0.43661 0.44173 0.45351 0.45881 0.47229 0.47598 0.47741 0.49013 0.50113 0.50583 0.51488 0.55787 0.56994 0.59346 0.60676 0.61354 0.62714 0.64441 0.65877 0.71823 0.73114 0.77823 0.78046 0.80630 0.86228 0.86647 0.86926 0.88060 0.88971 0.89554 0.91095 0.93263 0.93859 0.94303 0.95011 0.95489 0.97349 0.98121 0.99026 1.01871 1.02888 1.03314 1.05239 1.07444 1.09126 1.09882 1.12550 1.13727 1.14235 1.15740 1.18156 1.18950 1.20158 1.24590 1.25733 1.30421 1.33812 1.34555 1.42615 1.45124 1.51776 1.57326 1.67409 1.91364 22.26790 22.45869 22.50068 22.54189 22.54982 22.56749 22.59507 22.61601 22.64637 22.66523 22.67040 22.68775 22.69322 22.75280 31.55764 41.54199 52.97487 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 F O 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 H H H -0.196441 -0.218764 -0.084174 -0.364691 -0.353868 -0.438648 -0.449038 -0.371510 -0.403740 -0.533907 0.132179 0.295579 -0.310354 -0.321537 -0.386094 -0.369661 0.333734 0.170586 0.229171 0.215785 0.171629 0.204564 0.228001 0.225870 0.205494 0.154456 0.261432 0.234890 0.209229 0.226480 0.242335 0.254473 0.284630 0.259614 0.262296 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 F O N C C C C C C C C C C C C C C -0.196441 -0.218764 -0.084174 0.035067 0.033545 -0.006084 -0.017674 0.044378 0.040379 -0.065092 0.132179 0.295579 -0.055882 -0.036907 -0.126480 -0.107365 0.333734 0.00000 -1.29581016e-01 -9.88800679e-01 -4.79875824e-01 2.25509795e+02 -1.58101217e+00 1.49416754e+02 -1.42931414e+01 6.28263894e+00 1.02637894e+02 -5.3784 -2.2692 -0.0004 0.0001 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