Gaussian 09 GINC-KIMIK2105 CBGUSER 000155674 EM64L-G09RevD.01 31-Aug-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 331.2040095999998 0 1 AuxInfo=1/0/N:17,20,15,21,18,19,23,24,14,12,11,13,9,16,25,8,7,10,22,1,2,3,6,5,4/E:(5,6)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:39FFFO1ONC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s4s7s8;s6s7;s6s8;s8;s9;s9;s14;s6;s13;s13;s15;s16s20;s1s2s3s16;s18;s19;s5s23s24;s11;s12;s14;s15;s17;s17;s17;s18;s19;s20;s21;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1758.inp" -scrdir="/scratch/" chk=000155674.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 23 23 24 24 22 22 22 10 25 39 11 12 17 9 10 11 10 12 13 14 15 26 27 18 19 16 28 20 29 21 22 30 31 32 23 33 24 34 21 35 36 25 37 25 38 1.366 1.366 1.3649 1.2281 1.3611 0.9726 1.3861 1.3862 1.4596 1.472 1.5036 1.3443 1.5037 1.3443 1.4719 1.3965 1.3966 1.0859 1.0859 1.3964 1.3963 1.3949 1.0882 1.3949 1.0875 1.3948 1.4914 1.096 1.0959 1.0951 1.3947 1.0875 1.3948 1.0874 1.3948 1.0861 1.0864 1.3949 1.0867 1.3949 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 25 11 11 12 9 9 10 10 10 12 7 7 14 4 4 7 6 6 7 6 6 8 8 8 18 9 9 16 9 9 20 14 14 21 6 6 6 30 30 31 13 13 23 13 13 24 15 15 21 16 16 20 1 1 1 2 2 3 18 18 25 19 19 25 5 5 23 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 39 12 17 17 10 11 11 12 13 13 14 15 15 7 8 8 7 26 26 8 27 27 18 19 19 16 28 28 20 29 29 21 22 22 30 31 32 31 32 32 23 33 33 24 34 34 21 35 35 20 36 36 2 3 16 3 16 16 25 37 37 25 38 38 23 24 24 108.9024 117.9271 121.003 120.9249 121.8403 121.2206 116.935 116.9224 121.8449 121.2282 120.1349 120.0977 119.7674 121.1672 121.1689 117.6549 125.226 113.3178 121.4556 125.2361 113.3123 121.4509 120.1294 120.1015 119.769 120.1202 120.2244 119.6554 120.1076 120.7754 119.117 119.9971 120.0401 119.9627 111.334 111.3435 110.0776 107.1027 108.4285 108.4341 120.118 120.7579 119.1241 120.122 120.7648 119.1132 120.008 119.9958 119.9961 119.9996 121.0908 118.9096 105.1064 105.5518 113.6284 105.5538 113.5959 112.6281 120.0013 119.2888 120.7098 119.9954 119.6681 120.3365 119.994 120.0116 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 12 12 17 17 11 11 17 17 11 11 11 12 12 12 10 10 11 11 9 9 11 11 9 9 10 10 12 12 13 13 10 10 13 13 10 10 12 12 7 7 15 15 7 7 14 14 8 8 19 19 8 8 18 18 9 9 28 28 9 9 29 29 14 14 22 22 14 14 14 21 21 21 13 13 33 33 13 13 34 34 15 15 35 35 18 18 37 37 19 19 38 38 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 11 11 11 11 12 12 12 12 17 17 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 25 25 25 25 25 25 25 25 23 24 7 26 7 26 8 27 8 27 30 31 32 30 31 32 14 15 14 15 4 8 4 8 6 26 6 26 4 7 4 7 6 27 6 27 18 19 18 19 16 28 16 28 20 29 20 29 23 33 23 33 24 34 24 34 21 22 21 22 21 35 21 35 20 36 20 36 1 2 3 1 2 3 25 37 25 37 25 38 25 38 16 36 16 36 5 24 5 24 5 23 5 23 -0.0542 -179.967 2.5527 -177.1581 178.2149 -1.4959 -2.544 177.1424 -178.2098 1.4766 151.7133 32.2684 -88.0157 -32.7547 -152.1996 87.5163 -89.2015 90.7704 90.0296 -89.9985 -4.3137 176.7601 176.4239 -2.5024 -179.2921 0.3966 -0.0248 179.6639 -176.4165 2.5097 4.3491 -176.7247 0.0087 -179.6537 179.2481 -0.4143 -90.7972 89.2164 90.0011 -89.9853 179.9606 0.0362 -0.0113 -179.9357 -179.9737 -0.0348 -0.0017 179.9372 -179.9786 0.0746 0.0078 -179.939 179.978 -0.074 -0.0084 179.9396 0.0221 -179.9733 179.9469 -0.0485 0.004 179.9843 -179.9358 0.0444 -0.0197 -179.9917 179.9757 0.0038 179.9899 -59.9104 60.0291 -0.0055 120.0942 -119.9663 0.0039 -179.9653 179.9515 -0.0177 -0.0027 179.9767 -179.9515 0.0279 0.0067 179.9792 -179.9736 -0.001 -179.9278 -0.015 0.0409 179.9537 179.9272 0.0144 -0.0521 -179.9648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 83188 LenC2= 12770 LenP2D= 40194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.74D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00092 0.00650 0.00745 0.00828 0.01282 0.01637 0.01698 0.01722 0.01919 0.01946 0.02011 0.02089 0.02113 0.02137 0.02149 0.02153 0.02155 0.02158 0.02158 0.02160 0.02164 0.02170 0.02191 0.02210 0.02227 0.02253 0.02277 0.02397 0.02445 0.02622 0.04244 0.07397 0.07760 0.10348 0.11534 0.14530 0.14709 0.15556 0.15897 0.15975 0.15985 0.15998 0.16006 0.16023 0.16126 0.16207 0.16252 0.16499 0.16557 0.20805 0.21180 0.21742 0.22088 0.22494 0.23066 0.23204 0.23591 0.23827 0.24032 0.24118 0.24749 0.24935 0.25240 0.25307 0.25832 0.27490 0.28408 0.29882 0.30592 0.34160 0.34238 0.34478 0.34661 0.34902 0.34946 0.35070 0.35158 0.35207 0.35218 0.35265 0.35289 0.35299 0.35756 0.36292 0.36746 0.37554 0.40537 0.42313 0.42502 0.42655 0.43067 0.43795 0.45264 0.45612 0.46220 0.46308 0.46380 0.46485 0.46761 0.47187 0.47489 0.48488 0.49495 0.50372 0.51916 0.52763 0.52908 0.55806 0.57257 0.86369 RFO step: Lambda=-2.60959090D-08. 1 2 0.00040128 0.00000015 0.00000350 0.00000350 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.67399 2.70435 2.68175 2.42923 2.65493 1.86984 2.61303 2.62324 2.79613 2.81151 2.80755 2.62941 2.81381 2.62844 2.80817 2.68512 2.69229 2.06621 2.06572 2.69023 2.69729 2.66679 2.06934 2.66691 2.06196 2.67316 2.83303 2.08808 2.08118 2.08295 2.66293 2.06174 2.65582 2.07210 2.66478 2.06881 2.06770 2.67399 2.07493 2.67253 2.06711 1.93411 2.08645 2.10302 2.09051 2.11908 2.07358 2.09052 2.08019 2.12534 2.07761 2.09619 2.12660 2.06040 2.13153 2.13463 2.01686 2.13871 2.01823 2.12581 2.14596 2.01389 2.12301 2.12918 2.10157 2.05238 2.10881 2.09696 2.07641 2.10669 2.07362 2.10267 2.10821 2.08315 2.09145 1.93809 1.91325 1.91583 1.90159 1.90323 1.89116 2.11283 2.07582 2.09442 2.12651 2.09040 2.06546 2.11060 2.08502 2.08757 2.07138 2.10035 2.11128 1.83927 1.86128 1.97557 1.83454 1.96798 1.97345 2.09543 2.08718 2.10057 2.08361 2.12118 2.07817 2.14831 2.03951 2.09531 0.01650 -3.11299 0.01669 3.12696 -3.03874 0.07153 -0.01055 -3.12476 3.04551 -0.06871 1.64013 -0.46193 -2.53725 -1.41510 2.76603 0.69070 -2.56380 0.58123 0.58243 -2.55572 -0.10156 3.02093 3.03534 -0.12535 -3.09063 0.08419 0.05553 -3.05283 -3.03047 0.13026 0.10175 -3.02071 -0.06690 3.04564 3.08381 -0.08683 -0.54793 2.60494 2.58430 -0.54602 -3.11208 0.07821 0.02620 -3.06669 3.12119 -0.04233 -0.01703 3.10264 -3.10653 0.05212 0.02409 -3.10045 3.10623 -0.07959 -0.02457 3.07279 -0.01602 3.09628 3.07744 -0.09345 -0.00256 3.13769 -3.12186 0.01838 -0.00402 -3.12560 -3.11617 0.04543 2.66358 -1.53366 0.54458 -0.50702 1.57891 -2.62603 -0.00726 3.13902 3.11710 -0.01980 0.00791 3.12658 -3.09006 0.02861 0.01322 3.13467 -3.12703 -0.00557 -3.13934 -0.01022 -0.00247 3.12665 3.13977 0.00988 0.02052 -3.10936 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00012 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00011 0.00002 0.00011 -0.00006 -0.00003 0.00008 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00018 0.00011 -0.00077 -0.00084 -0.00009 0.00001 0.00084 0.00094 0.00125 0.00139 0.00122 0.00031 0.00045 0.00027 -0.00023 -0.00020 -0.00019 -0.00016 0.00001 0.00010 -0.00003 0.00006 -0.00020 -0.00013 -0.00016 -0.00009 0.00011 0.00003 0.00004 -0.00004 -0.00001 -0.00012 0.00006 -0.00005 0.00003 -0.00002 -0.00004 -0.00009 0.00003 0.00010 0.00000 0.00008 -0.00004 -0.00004 -0.00002 -0.00002 -0.00008 -0.00009 -0.00004 -0.00004 0.00009 0.00008 0.00004 0.00003 0.00003 -0.00006 -0.00004 -0.00014 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00005 0.00007 0.00048 0.00050 0.00046 0.00039 0.00041 0.00037 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00004 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 2.67395 2.70433 2.68181 2.42924 2.65494 1.86984 2.61303 2.62322 2.79616 2.81151 2.80753 2.62942 2.81381 2.62844 2.80818 2.68512 2.69231 2.06620 2.06571 2.69022 2.69731 2.66678 2.06935 2.66691 2.06196 2.67316 2.83302 2.08806 2.08118 2.08294 2.66294 2.06174 2.65582 2.07209 2.66478 2.06882 2.06770 2.67397 2.07493 2.67254 2.06711 1.93411 2.08646 2.10296 2.09063 2.11910 2.07358 2.09049 2.08020 2.12533 2.07761 2.09620 2.12657 2.06041 2.13153 2.13462 2.01687 2.13873 2.01821 2.12580 2.14594 2.01389 2.12302 2.12922 2.10154 2.05238 2.10881 2.09696 2.07641 2.10667 2.07361 2.10269 2.10821 2.08317 2.09144 1.93797 1.91328 1.91594 1.90153 1.90320 1.89123 2.11283 2.07580 2.09443 2.12650 2.09038 2.06548 2.11060 2.08504 2.08755 2.07138 2.10036 2.11126 1.83929 1.86130 1.97559 1.83454 1.96795 1.97343 2.09542 2.08717 2.10058 2.08361 2.12120 2.07815 2.14831 2.03949 2.09532 0.01653 -3.11299 0.01687 3.12707 -3.03951 0.07069 -0.01064 -3.12475 3.04635 -0.06776 1.64139 -0.46054 -2.53603 -1.41479 2.76647 0.69098 -2.56403 0.58102 0.58224 -2.55588 -0.10155 3.02103 3.03531 -0.12529 -3.09083 0.08406 0.05537 -3.05292 -3.03036 0.13029 0.10179 -3.02075 -0.06691 3.04552 3.08387 -0.08688 -0.54790 2.60492 2.58426 -0.54611 -3.11206 0.07831 0.02620 -3.06662 3.12115 -0.04237 -0.01705 3.10262 -3.10661 0.05202 0.02406 -3.10049 3.10633 -0.07951 -0.02453 3.07282 -0.01598 3.09621 3.07740 -0.09359 -0.00256 3.13768 -3.12186 0.01838 -0.00407 -3.12562 -3.11613 0.04550 2.66407 -1.53316 0.54504 -0.50663 1.57932 -2.62566 -0.00726 3.13903 3.11711 -0.01979 0.00789 3.12657 -3.09006 0.02861 0.01325 3.13468 -3.12699 -0.00556 -3.13934 -0.01019 -0.00248 3.12667 3.13977 0.00987 0.02053 -3.10938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001937 0.000401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.801399e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 23 23 24 24 22 22 22 10 25 39 11 12 17 9 10 11 10 12 13 14 15 26 27 18 19 16 28 20 29 21 22 30 31 32 23 33 24 34 21 35 36 25 37 25 38 1.415 1.4311 1.4191 1.2855 1.4049 0.9895 1.3828 1.3882 1.4796 1.4878 1.4857 1.3914 1.489 1.3909 1.486 1.4209 1.4247 1.0934 1.0931 1.4236 1.4273 1.4112 1.095 1.4113 1.0911 1.4146 1.4992 1.105 1.1013 1.1022 1.4092 1.091 1.4054 1.0965 1.4101 1.0948 1.0942 1.415 1.098 1.4142 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 25 11 11 12 9 9 10 10 10 12 7 7 14 4 4 7 6 6 7 6 6 8 8 8 18 9 9 16 9 9 20 14 14 21 6 6 6 30 30 31 13 13 23 13 13 24 15 15 21 16 16 20 1 1 1 2 2 3 18 18 25 19 19 25 5 5 23 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 39 12 17 17 10 11 11 12 13 13 14 15 15 7 8 8 7 26 26 8 27 27 18 19 19 16 28 28 20 29 29 21 22 22 30 31 32 31 32 32 23 33 33 24 34 34 21 35 35 20 36 36 2 3 16 3 16 16 25 37 37 25 38 38 23 24 24 110.8165 119.5448 120.4943 119.7772 121.4142 118.8072 119.778 119.1862 121.7732 119.0384 120.1026 121.8451 118.052 122.1279 122.3053 115.5573 122.5392 115.6358 121.7999 122.9544 115.3872 121.6392 121.9932 120.4113 117.5925 120.8258 120.1472 118.9694 120.7042 118.8099 120.4739 120.7917 119.3556 119.8315 111.0441 109.6214 109.7692 108.9531 109.047 108.3553 121.056 118.9355 120.0013 121.8401 119.771 118.342 120.9284 119.4626 119.6089 118.6811 120.3412 120.9677 105.3824 106.6433 113.192 105.1116 112.7567 113.0704 120.0592 119.5865 120.3537 119.3823 121.5345 119.0703 123.089 116.8551 120.0523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 12 12 17 17 11 11 17 17 11 11 11 12 12 12 10 10 11 11 9 9 11 11 9 9 10 10 12 12 13 13 10 10 13 13 10 10 12 12 7 7 15 15 7 7 14 14 8 8 19 19 8 8 18 18 9 9 28 28 9 9 29 29 14 14 22 22 14 14 14 21 21 21 13 13 33 33 13 13 34 34 15 15 35 35 18 18 37 37 19 19 38 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 25 25 11 11 11 11 12 12 12 12 17 17 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 25 25 25 25 25 25 25 23 24 7 26 7 26 8 27 8 27 30 31 32 30 31 32 14 15 14 15 4 8 4 8 6 26 6 26 4 7 4 7 6 27 6 27 18 19 18 19 16 28 16 28 20 29 20 29 23 33 23 33 24 34 24 34 21 22 21 22 21 35 21 35 20 36 20 36 1 2 3 1 2 3 25 37 25 37 25 38 25 38 16 36 16 36 5 24 5 24 5 23 5 0.9455 -178.3613 0.9565 179.1615 -174.1068 4.0982 -0.6045 -179.0358 174.4946 -3.9367 93.9726 -26.4665 -145.3737 -81.0792 158.4816 39.5744 -146.8952 33.3018 33.371 -146.4321 -5.8191 173.0866 173.9123 -7.1821 -177.0802 4.8239 3.1815 -174.9144 -173.633 7.4635 5.8297 -173.0738 -3.833 174.5023 176.6895 -4.9752 -31.3942 149.2519 148.0693 -31.2846 -178.3093 4.481 1.5011 -175.7086 178.8309 -2.4252 -0.976 177.7679 -177.991 2.986 1.3803 -177.6427 177.9741 -4.5604 -1.4076 176.0579 -0.9176 177.4037 176.3245 -5.3542 -0.1464 179.7763 -178.8694 1.0533 -0.2302 -179.0837 -178.5436 2.6029 152.6121 -87.8725 31.202 -29.0503 90.4651 -150.4604 -0.4158 179.8527 178.5969 -1.1346 0.453 179.1398 -177.0474 1.6394 0.7572 179.6032 -179.1654 -0.3193 -179.8711 -0.5856 -0.1417 179.1438 179.8954 0.5663 1.1759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.2040095999998 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0.07089 1.17470 0.81373 0.81980 0.28654 0.78188 0.77041 0.80433 0.10482 0.09355 0.11443 1.17428 0.81410 0.74482 0.52388 0.90724 0.85865 0.89501 0.19506 0.17900 0.13551 1.17430 0.81411 0.74874 0.52330 0.88908 0.86089 0.90148 0.08530 0.21283 0.14899 1.17439 0.81401 0.77906 0.26973 0.79705 0.82257 0.94596 0.02461 0.10275 -0.04149 0.52040 0.21657 0.52015 0.21537 0.51532 0.21351 0.51788 0.22729 0.51264 0.24438 0.51281 0.24544 0.51418 0.23361 0.51889 0.23725 0.51862 0.23426 0.51920 0.23978 0.51589 0.21502 0.51908 0.26050 0.51523 0.23158 0.49371 0.15239 -3.2104 -8.4607 0.8247 9.0868 -142.8911 -131.9114 -132.3443 -0.2552 2.4365 5.1936 -7.1755 3.8042 3.3713 -0.2552 2.4365 5.1936 -141.5245 -80.5713 16.1511 -6.1504 -36.2848 157.8053 -8.1074 -2.7514 -25.2456 -14.3205 -11636.9040 -2096.7088 -1077.5148 -135.3129 -442.0379 137.9554 98.6218 38.3664 -49.3360 -2532.4379 -1973.2905 -545.0970 192.1310 0.9035 -40.7999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.2040095999998 AuxInfo=1/0/N:17,20,15,21,18,19,23,24,14,12,11,13,9,16,25,8,7,10,22,1,2,3,6,5,4/E:(5,6)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:39FFFO1ONC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s4s7s8;s6s7;s6s8;s8;s9;s9;s14;s6;s13;s13;s15;s16s20;s1s2s3s16;s18;s19;s5s23s24;s11;s12;s14;s15;s17;s17;s17;s18;s19;s20;s21;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263751 0.000000 2.272985 2.262918 0.000000 7.464611 7.453324 6.894191 0.000000 13.676261 13.641567 12.672241 6.509964 0.000000 7.880795 6.878849 6.319708 4.159972 7.877398 0.000000 6.179047 5.625369 5.148398 2.427163 8.097343 2.432653 0.000000 8.565129 8.098138 7.378436 2.432188 5.740999 2.441768 2.516576 0.000000 4.864336 4.518650 4.232855 2.952770 9.227089 3.772024 1.487785 3.903020 0.000000 7.333949 7.019362 6.419347 1.285493 6.681921 2.876499 1.485690 1.489004 2.593257 0.000000 6.570196 5.616262 5.170077 3.666061 8.557998 1.382754 1.391422 2.826871 2.478832 2.489310 0.000000 8.754026 7.988013 7.301635 3.663950 6.495025 1.388159 2.815955 1.390911 4.301102 2.484287 2.394160 0.000000 9.799050 9.496855 8.680545 2.966161 4.256062 3.779949 3.903395 1.486020 5.175350 2.599156 4.309948 2.479807 0.000000 3.687608 3.265964 2.831397 4.275056 10.389884 4.303279 2.520521 4.966668 1.420904 3.818302 2.955751 5.112729 6.299416 0.000000 5.056718 5.021973 5.045649 2.874317 9.381431 4.929157 2.545591 4.563508 1.424701 3.096881 3.725336 5.242361 5.617679 2.439825 0.000000 2.433234 2.440350 2.434915 5.221641 11.535600 5.696858 3.820602 6.271854 2.462823 5.009595 4.334428 6.504014 7.546497 1.411205 2.814598 0.000000 8.583856 7.292423 6.838545 5.629756 8.795540 1.479648 3.779264 3.779906 4.959294 4.349820 2.485528 2.481226 4.954967 5.227945 6.175787 6.562661 0.000000 10.250444 10.101127 9.409643 2.878125 3.752872 4.943250 4.562682 2.544916 5.611860 3.097975 5.255016 3.732080 1.423610 6.882319 5.699741 7.991817 6.183011 0.000000 10.769578 10.450227 9.450887 4.309052 3.693192 4.312906 4.982157 2.528429 6.319624 3.840788 5.128777 2.958243 1.427346 7.300528 6.909950 8.600648 5.214288 2.438510 0.000000 4.222456 4.525252 4.825334 4.155041 10.636432 6.182585 3.837035 5.957667 2.464696 4.484657 4.891064 6.606002 6.987541 2.813885 1.411266 2.429859 7.339450 7.000968 8.270339 0.000000 2.832877 3.297207 3.689198 5.188655 11.661994 6.520190 4.351050 6.705848 2.863535 5.295136 5.152262 7.161246 7.859431 2.456901 2.454760 1.414575 7.520448 8.058202 9.044850 1.410141 0.000000 1.415016 1.431081 1.419122 6.625486 12.792887 6.562083 5.030677 7.456139 3.826617 6.308056 5.263346 7.517099 8.770653 2.512631 4.313352 1.499174 7.201053 9.331452 9.715879 3.806286 2.521591 0.000000 11.540579 11.479926 10.716505 4.166379 2.479264 6.194250 5.958534 3.836377 6.985264 4.489079 6.617301 4.895924 2.466211 8.245088 7.006091 9.329790 7.340532 1.409162 2.812434 8.256732 9.349462 10.667750 0.000000 12.005230 11.788416 10.751878 5.264810 2.401880 5.702034 6.287736 3.828619 7.568493 5.034962 6.517213 4.334268 2.475680 8.598545 8.026563 9.858177 6.541405 2.829126 1.405401 9.362314 10.215678 11.006200 2.450854 0.000000 12.361286 12.260634 11.333827 5.205473 1.404930 6.512886 6.699850 4.337869 7.856545 5.295922 7.158110 5.138417 2.852360 9.017540 8.067821 10.186431 7.494515 2.446539 2.434254 9.356254 10.352990 11.441403 1.415014 1.414244 0.000000 6.061324 4.824786 4.572120 4.586331 9.641837 2.101368 2.175992 3.917562 2.712063 3.497567 1.093391 3.356192 5.399013 2.709128 4.012469 3.976820 2.623880 6.338169 6.171222 4.956523 4.957389 4.681948 7.706139 7.568362 8.243951 0.000000 9.771799 8.938403 8.219568 4.586435 6.205402 2.103109 3.906056 2.173643 5.389635 3.493281 3.353036 1.093129 2.712493 6.155312 6.324267 7.556104 2.609733 4.022476 2.700327 7.693943 8.246934 8.513321 4.963840 3.966024 4.940705 4.201153 0.000000 3.998175 3.340888 2.483224 4.793780 10.499491 3.926144 2.739637 4.989383 2.186545 4.099792 2.707374 4.884867 6.365989 1.095050 3.438929 2.165082 4.656568 7.149754 7.196802 3.907422 3.438626 2.701154 8.501171 8.540426 9.123181 2.273967 5.846560 0.000000 6.117764 6.084055 6.103334 2.255424 8.636791 5.039894 2.753170 4.225155 2.172248 2.791472 4.030893 5.095916 5.086975 3.426421 1.091144 3.905533 6.366378 4.947804 6.458103 2.178111 3.443128 5.404402 6.204247 7.470996 7.361072 4.529053 6.131604 4.340027 0.000000 9.166787 7.718058 7.551670 6.017684 9.035079 2.141143 4.273643 4.205858 5.427494 4.786512 3.049600 2.951836 5.312156 5.800424 6.513741 7.082608 1.104966 6.425543 5.631577 7.679025 7.940285 7.769251 7.557627 6.891910 7.759759 3.130435 2.953845 5.349317 6.616674 0.000000 7.972015 6.561458 6.126400 6.129639 9.764470 2.120536 3.991751 4.548997 4.921247 4.864204 2.605997 3.361436 5.826414 4.888380 6.228542 6.137492 1.101314 7.045031 6.127762 7.248716 7.224440 6.574568 8.254958 7.483039 8.446272 2.302199 3.629195 4.171010 6.598504 1.795643 0.000000 9.357566 8.165208 7.493906 6.143130 8.502539 2.123106 4.519204 4.030600 5.779990 4.872370 3.324646 2.657454 4.975736 6.042517 7.014880 7.403211 1.102248 6.308083 4.925029 8.214343 8.398746 7.997814 7.331303 6.175866 7.275068 3.573794 2.393680 5.395367 7.162924 1.797453 1.786726 0.000000 9.697488 9.588158 9.064809 2.236898 4.644320 5.062779 4.223605 2.756373 5.074084 2.786397 5.114694 4.045483 2.172545 6.425201 4.936089 7.426153 6.389496 1.091026 3.428011 6.186271 7.338500 8.833605 2.171075 3.919893 3.435160 6.152491 4.549205 6.845847 4.076394 6.580796 7.177120 6.691642 0.000000 10.652581 10.238844 9.142438 4.832105 4.554619 3.925502 5.006943 2.745324 6.392572 4.124716 4.896398 2.698839 2.189495 7.205507 7.183887 8.555331 4.624874 3.437581 1.096508 8.534663 9.162337 9.545934 3.907847 2.154215 3.418899 5.857466 2.241047 6.938772 6.882171 5.151852 5.497337 4.161896 4.341997 0.000000 4.878329 5.352939 5.790212 4.589181 10.917312 7.080161 4.713651 6.624957 3.451345 5.144731 5.838297 7.392579 7.518578 3.908586 2.170262 3.424154 8.273372 7.334075 8.854014 1.094769 2.170831 4.689148 8.505688 9.852621 9.697119 5.962566 8.466289 5.001875 2.503197 8.549442 8.244181 9.151910 6.422680 9.225360 0.000000 2.517855 3.396348 4.029603 6.181998 12.639901 7.592494 5.445173 7.788480 3.957679 6.365243 6.218360 8.254532 8.914555 3.447484 3.449525 2.182195 8.549536 9.058621 10.105599 2.184852 1.094177 2.736808 10.320605 11.254486 11.352762 5.956628 9.339494 4.337655 4.352085 8.957014 8.197377 9.436006 8.303663 10.232887 2.514097 0.000000 12.000101 12.030960 11.355212 4.595221 2.746499 7.095899 6.625787 4.715268 7.513320 5.147816 7.406416 5.847178 3.455564 8.825669 7.334762 9.813314 8.281685 2.172381 3.910398 8.500027 9.682196 11.203021 1.098004 3.447892 2.185898 8.481308 5.975829 9.189471 6.437682 8.445959 9.184448 8.339822 2.496912 5.005633 8.610769 10.599709 0.000000 12.790494 12.560288 11.423372 6.287606 2.597564 6.337459 7.155224 4.713524 8.464832 5.984207 7.260901 5.013790 3.472173 9.414273 9.007246 10.698822 7.011904 3.922638 2.186272 10.340573 11.133771 11.778473 3.435195 1.093870 2.167938 8.272939 4.478179 9.264238 8.501093 7.386746 7.942967 6.489313 5.013212 2.498419 10.867883 12.175802 4.342713 0.000000 13.925790 13.961577 13.066924 6.647922 0.989474 8.445021 8.446225 6.199408 9.485736 6.986576 9.024305 7.077589 4.727993 10.707169 9.492980 11.786419 9.438537 3.940696 4.414849 10.696347 11.795555 13.096892 2.542534 3.243203 1.985178 10.115564 6.882045 10.910395 8.674636 9.638940 10.404665 9.230202 4.662722 5.362068 10.879046 12.738101 2.387294 3.569301 0.000000 0.4967517 0.0833685 0.0756083 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= 262 262 262 262 262 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 83188 LenC2= 12665 LenP2D= 39800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.26D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 257 257 257 257 258 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1235.21026480212 -1234.51997965044 0.690285151686 -1235.33023402960 -0.810254379168 -1235.61274338828 -0.282509358674 -1235.62168669740 -0.008943309127 -1235.64959154453 -0.027904847120 -1235.65083993461 -0.001248390087 -1235.65100795333 -0.000168018722 -1235.65104692503 -0.000038971691 -1235.65105220446 -0.000005279431 -1235.65113538682 -0.000083182360 -1235.65113275736 0.000002629460 -1235.65113648879 -0.000003731439 -1235.65113648380 0.000000004995 -1235.65113661171 -0.000000127914 -1235.65113661949 -0.000000007779 -1235.65113661973 -0.000000000237 -1235.65113661977 -0.000000000042 -1235.65113661970 0.000000000069 -1235.65113662 19 1.231485156546e+03 -6.966537895279e+03 2.463839178313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115423. IVT= 254372 IEndB= 254372 NGot= 2818572288 MDV= 2066315546 LenX= 2066315546 LenY= 2066237821 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26306554e+00 -3.32868633e+00 3.24447950e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036140864 0.009101845 0.021700394 0.005229876 -0.028943086 -0.037617488 -0.024150285 0.037874167 -0.013665332 0.004329398 0.061993364 0.029825774 -0.020124014 0.020967881 -0.014109613 0.002056038 0.010110082 0.008856405 -0.027583921 0.019835414 0.000640520 0.029885560 0.012773895 0.009283849 -0.010631574 -0.001372626 -0.003497067 -0.003151518 -0.038815048 -0.016970354 0.006850384 -0.038404434 -0.014809713 -0.012385390 -0.034432488 -0.016863823 0.013590938 -0.007944482 0.002182800 -0.002044509 0.003945213 -0.011457116 -0.000868136 -0.003916742 0.011529117 0.006423718 0.000797020 0.001252415 0.000236054 -0.004034327 -0.003998168 -0.003342759 -0.002199135 0.008569463 -0.001608657 0.005301715 -0.006141622 0.002399968 -0.001855588 0.007121981 0.011982964 0.002561818 0.008339091 -0.012632326 -0.011206155 0.020384747 0.002246184 -0.007729472 0.009464233 -0.000726342 0.008047368 -0.014022407 0.012186935 -0.008227441 0.001374307 0.006961678 -0.003582964 0.000155602 -0.007367746 -0.001467449 -0.001630768 -0.003249186 0.000641700 -0.003948148 -0.005113700 -0.002193567 0.001635954 -0.004571317 0.000579994 0.001679474 0.004025942 -0.000605186 0.002792231 0.000794906 -0.001867543 -0.007879473 0.003189646 -0.003015031 0.003116359 0.004145544 -0.000127111 -0.003030459 0.002387455 -0.000808016 0.005274186 0.005224965 0.002819633 -0.000782028 -0.005755538 0.000177104 0.006310582 -0.003707108 0.004036412 -0.002663257 -0.011274993 0.001183267 0.011597350 0.061993364 0.014055062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1235.68980410106 -1235.68981693706 -0.000012835997 -1235.68981693496 0.000000002101 -1235.68981694014 -0.000000005183 -1235.68981694051 -0.000000000364 -1235.68981694059 -0.000000000080 -1235.68981694062 -0.000000000033 -1235.68981694 7 1.229872573077e+03 -6.911183840247e+03 2.437082748149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115423. IVT= 254372 IEndB= 254372 NGot= 2818572288 MDV= 2066315546 LenX= 2066315546 LenY= 2066237821 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.300474 -24.300248 -24.292519 -18.797164 -18.725345 -14.094071 -10.147411 -9.978209 -9.971992 -9.971574 -9.970044 -9.965903 -9.943100 -9.935943 -9.933549 -9.932573 -9.928687 -9.926853 -9.919299 -9.919105 -9.914505 -9.913541 -9.910102 -9.907574 -9.904768 -1.181507 -1.108848 -1.099653 -0.974487 -0.937267 -0.918784 -0.805790 -0.785076 -0.758948 -0.743680 -0.719326 -0.697623 -0.683881 -0.681088 -0.658613 -0.634742 -0.613607 -0.578948 -0.570847 -0.565372 -0.552562 -0.539113 -0.510648 -0.508516 -0.507895 -0.496688 -0.488476 -0.480168 -0.452586 -0.450485 -0.449608 -0.429221 -0.419900 -0.417261 -0.410236 -0.402011 -0.395288 -0.393777 -0.383889 -0.383267 -0.379002 -0.374702 -0.373464 -0.360168 -0.358587 -0.353316 -0.352522 -0.345764 -0.340548 -0.337780 -0.332459 -0.327150 -0.323347 -0.318024 -0.316468 -0.301874 -0.296129 -0.272325 -0.245444 -0.240973 -0.231039 -0.209698 -0.187470 -0.185684 -0.085540 -0.069843 -0.068090 -0.047499 -0.040153 -0.009595 0.028988 0.033349 0.036656 0.044455 0.048595 0.057876 0.071580 0.085122 0.091921 0.098320 0.104741 0.110788 0.114849 0.118954 0.128337 0.136997 0.140750 0.149031 0.154480 0.154658 0.164031 0.169753 0.172172 0.183820 0.188936 0.192661 0.199271 0.210944 0.213455 0.217710 0.218086 0.223032 0.235492 0.240301 0.247787 0.253345 0.259150 0.263769 0.271533 0.278944 0.280469 0.286503 0.291687 0.297669 0.306098 0.308421 0.311631 0.325942 0.329302 0.334698 0.339193 0.341729 0.347985 0.352671 0.355421 0.359184 0.361794 0.367104 0.369874 0.375220 0.382378 0.386281 0.388678 0.394581 0.400010 0.401722 0.406812 0.410305 0.418265 0.423563 0.425697 0.436470 0.439580 0.448422 0.451360 0.464865 0.469610 0.475050 0.495477 0.506533 0.509037 0.515991 0.517500 0.544167 0.548121 0.554138 0.572605 0.581669 0.586698 0.602095 0.616625 0.624949 0.634769 0.641264 0.647701 0.653455 0.679327 0.681426 0.695845 0.702946 0.720689 0.728737 0.756168 0.764174 0.772223 0.781014 0.794510 0.819465 0.826356 0.829770 0.846471 0.861795 0.874532 0.890600 0.906719 0.914869 0.933074 0.945126 0.952977 0.957945 0.963116 0.968095 0.969144 0.994249 1.005077 1.012416 1.018221 1.031115 1.039129 1.043469 1.050642 1.057010 1.062989 1.075972 1.090151 1.102373 1.122484 1.129772 1.140627 1.163981 1.186048 1.195722 1.206190 1.238541 1.242843 1.258268 1.298105 1.325020 1.332159 1.358420 1.461995 1.473401 1.480116 1.710115 1.723552 1.808007 1.850417 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13102 0.86124 1.03041 0.91187 1.24835 1.27117 1.39092 0.40135 0.42487 0.49365 1.13104 0.86125 1.03072 0.91354 1.34602 1.14935 1.40900 0.46460 0.36139 0.50458 1.13102 0.86125 1.02972 0.91377 1.40414 1.39801 1.10808 0.49605 0.49908 0.32974 1.13251 0.85920 0.96791 0.87932 1.32016 1.02560 1.02879 0.45459 0.31967 0.29980 1.13231 0.85944 0.94898 0.89829 1.09165 1.24762 1.11431 0.35274 0.46849 0.31761 1.15916 0.83110 0.82829 0.68446 0.99787 1.03098 1.06366 0.04033 0.19050 0.25384 1.17430 0.81381 0.74428 0.49282 0.90873 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C1[X(C19H14F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.2040095999998 0 1 AuxInfo=1/0/N:17,20,15,21,18,19,23,24,14,12,11,13,9,16,25,8,7,10,22,1,2,3,6,5,4/E:(5,6)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:39FFFO1ONC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s4s7s8;s6s7;s6s8;s8;s9;s9;s14;s6;s13;s13;s15;s16s20;s1s2s3s16;s18;s19;s5s23s24;s11;s12;s14;s15;s17;s17;s17;s18;s19;s20;s21;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13849.inp" -scrdir="/scratch/" chk=000155674-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000155674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000038 0.063045 0.016443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.141557e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2008.5387521686 278 656 278 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.2040095999998 AuxInfo=1/0/N:17,20,15,21,18,19,23,24,14,12,11,13,9,16,25,8,7,10,22,1,2,3,6,5,4/E:(5,6)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:39FFFO1ONC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s4s7s8;s6s7;s6s8;s8;s9;s9;s14;s6;s13;s13;s15;s16s20;s1s2s3s16;s18;s19;s5s23s24;s11;s12;s14;s15;s17;s17;s17;s18;s19;s20;s21;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263750 0.000000 2.272984 2.262918 0.000000 7.464610 7.453325 6.894191 0.000000 13.676261 13.641567 12.672241 6.509964 0.000000 7.880795 6.878850 6.319708 4.159972 7.877398 0.000000 6.179047 5.625369 5.148398 2.427163 8.097343 2.432653 0.000000 8.565128 8.098138 7.378435 2.432188 5.740999 2.441767 2.516575 0.000000 4.864335 4.518650 4.232855 2.952771 9.227090 3.772024 1.487786 3.903020 0.000000 7.333948 7.019362 6.419346 1.285493 6.681922 2.876499 1.485689 1.489004 2.593257 0.000000 6.570196 5.616262 5.170077 3.666061 8.557999 1.382754 1.391422 2.826871 2.478831 2.489310 0.000000 8.754027 7.988013 7.301635 3.663951 6.495025 1.388159 2.815956 1.390912 4.301103 2.484288 2.394160 0.000000 9.799049 9.496856 8.680545 2.966162 4.256062 3.779949 3.903395 1.486021 5.175351 2.599157 4.309948 2.479807 0.000000 3.687607 3.265964 2.831397 4.275056 10.389884 4.303280 2.520521 4.966668 1.420903 3.818302 2.955751 5.112730 6.299416 0.000000 5.056717 5.021972 5.045648 2.874317 9.381431 4.929157 2.545591 4.563508 1.424701 3.096881 3.725335 5.242362 5.617680 2.439824 0.000000 2.433234 2.440350 2.434915 5.221641 11.535600 5.696857 3.820602 6.271854 2.462823 5.009595 4.334428 6.504014 7.546497 1.411204 2.814597 0.000000 8.583855 7.292423 6.838545 5.629756 8.795540 1.479648 3.779264 3.779905 4.959293 4.349819 2.485527 2.481225 4.954966 5.227945 6.175786 6.562661 0.000000 10.250444 10.101128 9.409644 2.878125 3.752872 4.943250 4.562682 2.544917 5.611861 3.097976 5.255017 3.732080 1.423611 6.882319 5.699742 7.991817 6.183011 0.000000 10.769578 10.450227 9.450887 4.309052 3.693192 4.312906 4.982157 2.528429 6.319624 3.840788 5.128777 2.958243 1.427345 7.300528 6.909950 8.600648 5.214288 2.438510 0.000000 4.222456 4.525251 4.825334 4.155042 10.636432 6.182585 3.837036 5.957667 2.464696 4.484657 4.891064 6.606003 6.987542 2.813885 1.411266 2.429859 7.339450 7.000969 8.270339 0.000000 2.832876 3.297207 3.689198 5.188655 11.661994 6.520190 4.351050 6.705847 2.863535 5.295135 5.152262 7.161247 7.859430 2.456900 2.454759 1.414575 7.520447 8.058202 9.044849 1.410141 0.000000 1.415016 1.431081 1.419122 6.625486 12.792887 6.562084 5.030678 7.456139 3.826617 6.308056 5.263346 7.517100 8.770653 2.512631 4.313352 1.499174 7.201052 9.331453 9.715879 3.806287 2.521592 0.000000 11.540579 11.479926 10.716504 4.166379 2.479264 6.194249 5.958533 3.836377 6.985264 4.489080 6.617301 4.895924 2.466211 8.245088 7.006092 9.329790 7.340531 1.409162 2.812433 8.256732 9.349462 10.667750 0.000000 12.005229 11.788416 10.751878 5.264810 2.401880 5.702033 6.287736 3.828619 7.568493 5.034962 6.517213 4.334268 2.475680 8.598545 8.026563 9.858176 6.541405 2.829126 1.405401 9.362314 10.215677 11.006200 2.450853 0.000000 12.361285 12.260634 11.333827 5.205472 1.404930 6.512886 6.699850 4.337869 7.856545 5.295922 7.158110 5.138417 2.852360 9.017539 8.067821 10.186431 7.494515 2.446539 2.434254 9.356254 10.352989 11.441403 1.415013 1.414244 0.000000 6.061324 4.824786 4.572120 4.586332 9.641838 2.101369 2.175992 3.917562 2.712063 3.497567 1.093391 3.356192 5.399014 2.709128 4.012468 3.976819 2.623880 6.338169 6.171222 4.956523 4.957389 4.681948 7.706139 7.568362 8.243951 0.000000 9.771799 8.938403 8.219569 4.586435 6.205402 2.103109 3.906056 2.173644 5.389635 3.493281 3.353036 1.093129 2.712493 6.155312 6.324267 7.556104 2.609733 4.022477 2.700327 7.693943 8.246934 8.513321 4.963840 3.966024 4.940705 4.201153 0.000000 3.998175 3.340888 2.483224 4.793780 10.499491 3.926144 2.739637 4.989383 2.186545 4.099792 2.707374 4.884867 6.365990 1.095051 3.438929 2.165082 4.656567 7.149755 7.196802 3.907423 3.438626 2.701154 8.501171 8.540426 9.123181 2.273968 5.846561 0.000000 6.117764 6.084055 6.103334 2.255425 8.636792 5.039894 2.753170 4.225155 2.172248 2.791472 4.030893 5.095917 5.086975 3.426421 1.091144 3.905533 6.366378 4.947805 6.458103 2.178111 3.443128 5.404402 6.204247 7.470996 7.361072 4.529053 6.131604 4.340027 0.000000 9.166787 7.718059 7.551670 6.017684 9.035079 2.141143 4.273642 4.205858 5.427494 4.786512 3.049600 2.951836 5.312156 5.800425 6.513740 7.082608 1.104966 6.425544 5.631576 7.679026 7.940285 7.769251 7.557627 6.891910 7.759758 3.130435 2.953845 5.349317 6.616674 0.000000 7.972014 6.561458 6.126400 6.129639 9.764471 2.120536 3.991751 4.548997 4.921247 4.864204 2.605997 3.361436 5.826414 4.888380 6.228542 6.137491 1.101314 7.045031 6.127762 7.248716 7.224439 6.574568 8.254957 7.483039 8.446272 2.302199 3.629195 4.171010 6.598504 1.795643 0.000000 9.357566 8.165209 7.493906 6.143130 8.502539 2.123106 4.519204 4.030600 5.779990 4.872370 3.324647 2.657454 4.975735 6.042518 7.014880 7.403211 1.102249 6.308084 4.925029 8.214343 8.398746 7.997814 7.331303 6.175866 7.275068 3.573795 2.393680 5.395367 7.162924 1.797453 1.786727 0.000000 9.697487 9.588158 9.064809 2.236897 4.644320 5.062779 4.223605 2.756373 5.074084 2.786397 5.114693 4.045483 2.172546 6.425201 4.936089 7.426153 6.389495 1.091026 3.428011 6.186271 7.338499 8.833605 2.171076 3.919893 3.435160 6.152491 4.549206 6.845848 4.076394 6.580796 7.177120 6.691642 0.000000 10.652580 10.238844 9.142438 4.832105 4.554619 3.925501 5.006943 2.745323 6.392572 4.124716 4.896398 2.698838 2.189495 7.205507 7.183887 8.555331 4.624873 3.437581 1.096508 8.534663 9.162336 9.545934 3.907847 2.154215 3.418899 5.857467 2.241046 6.938772 6.882171 5.151851 5.497337 4.161896 4.341998 0.000000 4.878329 5.352939 5.790213 4.589181 10.917312 7.080161 4.713651 6.624956 3.451345 5.144731 5.838297 7.392580 7.518578 3.908586 2.170262 3.424155 8.273372 7.334075 8.854014 1.094770 2.170832 4.689149 8.505688 9.852621 9.697118 5.962566 8.466289 5.001876 2.503197 8.549442 8.244181 9.151911 6.422679 9.225360 0.000000 2.517854 3.396348 4.029603 6.181998 12.639901 7.592494 5.445174 7.788480 3.957679 6.365243 6.218360 8.254534 8.914556 3.447484 3.449525 2.182196 8.549536 9.058621 10.105599 2.184852 1.094178 2.736808 10.320605 11.254486 11.352762 5.956628 9.339495 4.337656 4.352086 8.957015 8.197377 9.436007 8.303663 10.232887 2.514098 0.000000 12.000101 12.030960 11.355212 4.595221 2.746499 7.095899 6.625787 4.715269 7.513321 5.147816 7.406417 5.847179 3.455564 8.825670 7.334763 9.813315 8.281685 2.172380 3.910398 8.500028 9.682196 11.203022 1.098005 3.447892 2.185898 8.481309 5.975830 9.189471 6.437683 8.445959 9.184448 8.339823 2.496913 5.005633 8.610769 10.599710 0.000000 12.790493 12.560288 11.423372 6.287605 2.597565 6.337458 7.155223 4.713524 8.464832 5.984208 7.260901 5.013790 3.472173 9.414273 9.007246 10.698822 7.011904 3.922638 2.186272 10.340574 11.133770 11.778472 3.435195 1.093870 2.167939 8.272939 4.478179 9.264238 8.501094 7.386746 7.942967 6.489312 5.013213 2.498419 10.867882 12.175802 4.342713 0.000000 13.925789 13.961576 13.066924 6.647921 0.989474 8.445020 8.446225 6.199408 9.485737 6.986576 9.024305 7.077589 4.727992 10.707168 9.492980 11.786419 9.438536 3.940695 4.414849 10.696347 11.795555 13.096892 2.542534 3.243203 1.985178 10.115564 6.882045 10.910395 8.674636 9.638940 10.404665 9.230202 4.662722 5.362068 10.879045 12.738101 2.387294 3.569301 0.000000 C19H14F3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.2040095999998 AuxInfo=1/0/N:17,20,15,21,18,19,23,24,14,12,11,13,9,16,25,8,7,10,22,1,2,3,6,5,4/E:(5,6)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:39FFFO1ONC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s4s7s8;s6s7;s6s8;s8;s9;s9;s14;s6;s13;s13;s15;s16s20;s1s2s3s16;s18;s19;s5s23s24;s11;s12;s14;s15;s17;s17;s17;s18;s19;s20;s21;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4967517 0.0833685 0.0756083 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= 15931 NPrTT= 83188 LenC2= 12665 LenP2D= 39800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.26D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 256 257 257 257 257 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1235.25708835726 -1235.21904315222 0.038045205038 -1235.17289859550 0.046144556717 -1233.51432380352 1.658574791987 -1233.51425702422 0.000066779298 -1233.58236185480 -0.068104830583 -1234.13183596227 -0.549474107471 -1229.75487294946 4.376963012810 -1235.24496237068 -5.490089421211 -1235.49234305122 -0.247380680544 -1235.65400457555 -0.161661524326 -1235.68078811658 -0.026783541032 -1235.68836013158 -0.007572015007 -1235.68970034661 -0.001340215022 -1235.68980363007 -0.000103283466 -1235.68981488483 -0.000011254757 -1235.68981736148 -0.000002476650 -1235.68981794307 -0.000000581586 -1235.68981796313 -0.000000020063 -1235.68981796600 -0.000000002871 -1235.68981796646 -0.000000000466 -1235.68981796654 -0.000000000074 -1235.68981796655 -0.000000000010 -1235.68981797 23 1.229872508262e+03 -6.911183731986e+03 2.437082653589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115879. IVT= 254828 IEndB= 254828 NGot= 2818572288 MDV= 2066315090 LenX= 2066315090 LenY= 2066237365 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762872825. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 9.16D+02 1.99D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 3.97D+02 3.48D+00. 117 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.79D+00 1.02D-01. 117 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.28D-03 4.00D-03. 101 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 2.52D-07 4.64D-05. 20 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 2.65D-11 3.09D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 3.81D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 592 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.571 4.335 244.807 -18.020 17.235 120.196 633.054 27.552 585.776 -36.009 55.661 211.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3300.700S 2017-08-31T18:36:06.000+02:00 -24.30047 -24.30025 -24.29252 -18.79717 -18.72535 -14.09406 -10.14741 -9.97821 -9.97199 -9.97157 -9.97005 -9.96590 -9.94311 -9.93596 -9.93356 -9.93257 -9.92869 -9.92686 -9.91930 -9.91910 -9.91451 -9.91354 -9.91010 -9.90757 -9.90477 -1.18151 -1.10885 -1.09965 -0.97449 -0.93727 -0.91879 -0.80579 -0.78508 -0.75895 -0.74368 -0.71933 -0.69763 -0.68388 -0.68109 -0.65861 -0.63474 -0.61361 -0.57895 -0.57085 -0.56537 -0.55256 -0.53911 -0.51065 -0.50851 -0.50789 -0.49669 -0.48847 -0.48017 -0.45259 -0.45048 -0.44961 -0.42922 -0.41990 -0.41726 -0.41024 -0.40201 -0.39529 -0.39378 -0.38389 -0.38326 -0.37900 -0.37470 -0.37346 -0.36017 -0.35859 -0.35332 -0.35252 -0.34576 -0.34055 -0.33778 -0.33246 -0.32715 -0.32335 -0.31803 -0.31647 -0.30187 -0.29613 -0.27233 -0.24544 -0.24098 -0.23104 -0.20970 -0.18747 -0.18568 -0.08554 -0.06985 -0.06809 -0.04750 -0.04015 -0.00960 0.02899 0.03335 0.03667 0.04446 0.04859 0.05788 0.07158 0.08513 0.09192 0.09832 0.10474 0.11079 0.11485 0.11895 0.12834 0.13700 0.14075 0.14903 0.15448 0.15466 0.16403 0.16975 0.17218 0.18382 0.18892 0.19266 0.19926 0.21095 0.21345 0.21770 0.21809 0.22303 0.23546 0.24031 0.24779 0.25332 0.25914 0.26379 0.27155 0.27895 0.28045 0.28651 0.29167 0.29768 0.30610 0.30842 0.31165 0.32592 0.32928 0.33469 0.33918 0.34176 0.34798 0.35266 0.35541 0.35919 0.36177 0.36712 0.36988 0.37523 0.38239 0.38627 0.38870 0.39458 0.39999 0.40174 0.40677 0.41036 0.41824 0.42356 0.42573 0.43644 0.43956 0.44844 0.45135 0.46487 0.46960 0.47505 0.49552 0.50654 0.50905 0.51600 0.51753 0.54412 0.54812 0.55412 0.57258 0.58167 0.58669 0.60209 0.61663 0.62496 0.63478 0.64128 0.64767 0.65342 0.67932 0.68141 0.69586 0.70295 0.72068 0.72873 0.75615 0.76416 0.77221 0.78102 0.79453 0.81947 0.82635 0.82974 0.84648 0.86181 0.87453 0.89059 0.90670 0.91486 0.93306 0.94513 0.95297 0.95796 0.96312 0.96810 0.96914 0.99423 1.00504 1.01241 1.01821 1.03112 1.03912 1.04346 1.05059 1.05700 1.06299 1.07597 1.09013 1.10237 1.12248 1.12975 1.14063 1.16398 1.18604 1.19573 1.20618 1.23855 1.24284 1.25820 1.29812 1.32499 1.33213 1.35842 1.46202 1.47339 1.48009 1.71011 1.72355 1.80801 1.85042 2.17565 22.23375 22.35048 22.42029 22.46246 22.50567 22.52574 22.55270 22.57158 22.57876 22.60736 22.62827 22.64667 22.66567 22.69568 22.70299 22.72488 22.73396 22.77498 22.78056 31.46334 41.51317 41.58624 52.91573 52.93499 53.06267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.164858 -0.171526 -0.170892 -0.287516 -0.431440 -0.080151 0.191199 0.204519 0.367506 0.030245 -0.366692 -0.372569 0.338286 -0.521964 -0.370693 0.292163 -0.607817 -0.345017 -0.375563 -0.226203 -0.354759 0.236805 -0.409274 -0.364521 0.284987 0.266936 0.265353 0.262121 0.297443 0.255260 0.240143 0.243902 0.291123 0.227866 0.236189 0.262679 0.220726 0.249767 0.356237 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F F F O O N C C C C C C C C C C C C C C C C C C C -0.164858 -0.171526 -0.170892 -0.287516 -0.075203 -0.080151 0.191199 0.204519 0.367506 0.030245 -0.099756 -0.107216 0.338286 -0.259843 -0.073250 0.292163 0.131488 -0.053895 -0.147697 0.009985 -0.092080 0.236805 -0.188548 -0.114754 0.284987 0.00000 -1.36983340e+00 1.59479123e+00 -1.15657062e+00 3.80571112e+02 4.33497021e+00 2.44806760e+02 -1.80198424e+01 1.72354997e+01 1.20196407e+02 -6.0286 -2.8416 0.0001 0.0003 0.0007 3.0680 12.1967 17.5599 35.8381 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1904 17.5386 35.8345 52.5528 57.6376 60.5835 85.0661 90.1261 113.6654 127.0213 169.4360 175.5361 211.9683 234.6060 273.4019 276.7861 294.1729 305.7788 338.8463 342.5863 355.7451 377.4580 393.0544 401.1102 413.2031 416.8846 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