Gaussian 09 GINC-KIMIK2099 CBGUSER 000139499 EM64L-G09RevD.01 15-Jul-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 218.1439999999999 0 1 AuxInfo=1/0/N:11,9,7,5,6,8,15,16,13,14,10,17,12,4,2,3,1/E:(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1/rA:36OO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s14;s4s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-461.inp" -scrdir="/scratch/" chk=000139499.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 000139499 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 10 12 4 4 17 6 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 28 29 30 31 32 13 14 15 33 16 34 17 35 17 36 1.4209 1.3707 1.2549 1.2549 1.4198 1.5301 1.5314 1.0972 1.0971 1.528 1.0967 1.0966 1.5292 1.0973 1.0971 1.5221 1.0974 1.0972 1.5213 1.0959 1.0961 1.0979 1.0963 1.0948 1.0944 1.0947 1.3901 1.39 1.3949 1.0857 1.3949 1.0862 1.3949 1.0871 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 2 2 3 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 1 1 1 8 8 28 9 9 9 30 30 31 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 4 4 15 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 3 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 8 28 29 28 29 29 30 31 32 31 32 32 13 14 14 15 33 33 16 34 34 17 35 35 17 36 36 15 16 16 116.8205 122.0199 118.9872 118.9929 113.4263 109.0559 109.4253 108.948 109.0166 106.7521 111.2212 109.328 109.6066 109.8033 109.6104 107.1825 113.4327 108.8182 109.1531 109.0834 109.4063 106.7278 111.6649 110.2047 110.2865 109.2441 109.4075 105.8611 111.3657 109.7613 109.8198 109.4337 109.0999 107.267 108.8549 111.66 109.1482 107.7283 110.0162 109.4151 110.9815 110.2398 111.0228 108.0922 108.3244 108.0745 119.6664 119.6512 120.6824 119.6594 122.624 117.6936 119.6582 120.5333 119.8085 120.0028 118.0012 121.9949 120.0069 117.9657 122.0274 119.986 120.0237 119.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 2 2 3 3 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 1 1 14 14 1 1 13 13 12 12 33 33 12 12 34 34 13 13 35 35 14 14 36 36 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 12 12 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 28 29 13 14 15 16 15 16 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 4 16 4 16 4 15 4 15 -150.8392 -32.0336 89.0646 -30.0002 149.947 0.0024 -179.9146 179.978 0.061 -179.0442 59.5338 -57.6773 -57.4391 -178.8612 63.9277 58.9946 -62.4275 -179.6386 176.9587 55.3474 -60.7729 55.2934 -66.3179 177.5617 -60.8526 177.5361 61.4157 -178.2912 -56.684 59.8369 -57.1472 64.46 -179.0191 60.3442 -178.0486 -61.5278 -177.0603 61.596 -56.0974 -55.5973 -176.941 65.3656 60.8121 -60.5316 -178.225 179.3655 58.1241 -61.0769 57.2046 -64.0367 176.7622 -58.2572 -179.4986 61.3004 -60.1003 -179.8288 60.4383 61.4341 -58.2943 -178.0272 178.5163 58.7878 -60.9451 179.9414 -1.8428 -0.0053 178.2105 -179.9414 0.0248 0.0053 179.9715 -0.0001 179.6447 -178.3031 1.3418 0.0001 179.9712 -179.9663 0.0048 -179.9115 0.0055 0.4582 -179.6248 179.9115 -0.0055 -0.0584 -179.9754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 7723 LenP2D= 24764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.78D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00349 0.00369 0.00386 0.00444 0.00482 0.00503 0.01423 0.01937 0.02055 0.02154 0.02158 0.02160 0.02172 0.02189 0.02206 0.02244 0.02362 0.03464 0.03476 0.03544 0.03561 0.03679 0.04804 0.04811 0.04822 0.04855 0.04899 0.05251 0.05539 0.05600 0.05678 0.08254 0.08338 0.08428 0.08434 0.08452 0.09385 0.10935 0.12055 0.12202 0.12267 0.12269 0.12277 0.13491 0.14074 0.15695 0.16000 0.16000 0.16010 0.16043 0.16053 0.21089 0.21600 0.21908 0.21952 0.21993 0.22025 0.22440 0.22642 0.23505 0.24633 0.24998 0.25065 0.25191 0.29283 0.29364 0.29438 0.29579 0.29872 0.30193 0.30700 0.33408 0.33968 0.33982 0.33986 0.33993 0.34004 0.34009 0.34032 0.34066 0.34105 0.34130 0.34197 0.34272 0.34292 0.34508 0.35062 0.35150 0.35216 0.35333 0.35645 0.41324 0.42478 0.43237 0.46390 0.46584 0.47422 0.48628 0.53969 0.75733 0.81464 RFO step: Lambda=-3.67103150D-08. 1 2 0.00140222 0.00000084 0.00000041 0.00000007 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 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 2.80357 2.62532 2.44719 2.44644 2.78221 2.92091 2.91980 2.09740 2.09730 2.92262 2.09764 2.09791 2.92160 2.09813 2.09801 2.88888 2.09132 2.09138 2.91741 2.09605 2.09616 2.09610 2.09630 2.09097 2.08901 2.09093 2.68849 2.68874 2.65757 2.06528 2.64636 2.06655 2.66811 2.06591 2.67847 2.06530 2.07094 2.15923 2.06267 2.06129 1.97635 1.90595 1.90738 1.90692 1.90825 1.85507 1.96359 1.90557 1.90398 1.91620 1.91394 1.85747 1.97452 1.90893 1.91071 1.90513 1.90599 1.85471 1.95421 1.92005 1.91822 1.90240 1.90001 1.86673 1.97161 1.90545 1.90433 1.91222 1.91197 1.85457 1.86801 1.90492 1.90491 1.94246 1.94027 1.90251 1.93806 1.94585 1.93744 1.88077 1.87803 1.88086 2.17263 2.01207 2.09849 2.08756 2.11380 2.08183 2.09748 2.06756 2.11814 2.08545 2.11836 2.07937 2.07811 2.12241 2.08267 2.08148 2.08242 2.11929 3.12112 -1.05798 1.01965 0.00827 -3.13270 0.00075 -3.14102 -3.14059 0.00082 -3.12702 1.02421 -0.99906 -0.99805 -3.13001 1.12990 1.02446 -1.10750 -3.13078 3.13593 1.00834 -1.01727 1.00751 -1.12008 3.13749 -1.01603 3.13957 1.11395 3.13209 -1.03285 1.01816 -1.02516 1.09308 -3.13910 1.00980 3.12804 -1.10414 -3.13139 1.01961 -1.00033 -1.00168 -3.13386 1.12938 1.01917 -1.11301 -3.13295 -3.12994 1.07323 -1.05118 1.02486 -1.05515 3.10362 -1.00552 -3.08553 1.07324 -1.04406 -3.14158 1.04438 1.08432 -1.01320 -3.11042 3.11235 1.01483 -1.08239 -3.13849 0.00369 0.00245 -3.13856 3.13862 -0.00162 -0.00237 3.14057 -0.00068 3.14108 3.14034 -0.00108 0.00053 -3.14046 3.14072 -0.00026 3.14023 -0.00118 -0.00153 3.14024 -3.14015 0.00126 0.00085 -3.14093 -0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00017 -0.00014 -0.00001 -0.00001 0.00015 0.00015 0.00011 0.00007 0.00008 0.00004 -0.00007 -0.00004 -0.00006 -0.00004 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00012 -0.00001 0.00002 0.00001 0.00005 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00009 -0.00004 0.00003 0.00001 -0.00006 0.00008 -0.00002 0.00002 -0.00001 -0.00001 0.00014 -0.00008 0.00005 -0.00008 0.00000 -0.00004 0.00008 0.00000 -0.00005 0.00002 -0.00002 -0.00003 -0.00013 0.00002 0.00003 -0.00012 0.00019 0.00002 0.00007 -0.00006 0.00004 0.00003 -0.00002 -0.00006 0.00009 0.00001 -0.00001 -0.00014 0.00010 -0.00005 0.00004 0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00010 0.00000 0.00010 -0.00004 -0.00011 0.00015 -0.00003 -0.00014 0.00017 -0.00008 0.00024 -0.00016 -0.00010 0.00021 -0.00011 -0.00009 -0.00006 0.00015 0.00024 0.00013 0.00007 0.00013 0.00028 -0.00017 -0.00019 -0.00009 -0.00011 -0.00010 -0.00004 0.00002 -0.00006 0.00000 0.00007 -0.00004 0.00003 0.00009 0.00130 0.00123 0.00129 0.00123 0.00115 0.00122 0.00123 0.00115 0.00122 0.00025 0.00002 0.00008 0.00019 -0.00004 0.00001 0.00009 -0.00014 -0.00008 0.00007 0.00003 0.00012 0.00014 0.00010 0.00019 0.00009 0.00006 0.00014 -0.00088 -0.00087 -0.00078 -0.00074 -0.00072 -0.00063 -0.00080 -0.00079 -0.00070 -0.00012 -0.00012 -0.00012 -0.00013 -0.00014 -0.00014 -0.00020 -0.00020 -0.00021 -0.00004 -0.00012 -0.00019 -0.00027 0.00004 0.00002 0.00018 0.00016 0.00009 0.00005 0.00017 0.00013 -0.00007 -0.00004 -0.00005 -0.00002 0.00000 0.00002 0.00004 0.00006 -0.00001 -0.00003 -0.00004 -0.00006 2.80345 2.62532 2.44720 2.44644 2.78227 2.92088 2.91979 2.09737 2.09729 2.92259 2.09764 2.09791 2.92155 2.09812 2.09801 2.88888 2.09132 2.09135 2.91737 2.09605 2.09616 2.09611 2.09629 2.09096 2.08900 2.09092 2.68847 2.68874 2.65754 2.06528 2.64634 2.06655 2.66811 2.06590 2.67847 2.06528 2.07085 2.15919 2.06270 2.06129 1.97629 1.90603 1.90736 1.90694 1.90824 1.85506 1.96373 1.90550 1.90403 1.91613 1.91394 1.85743 1.97460 1.90893 1.91067 1.90515 1.90597 1.85467 1.95409 1.92007 1.91824 1.90228 1.90020 1.86676 1.97168 1.90539 1.90437 1.91224 1.91196 1.85451 1.86810 1.90493 1.90491 1.94232 1.94037 1.90247 1.93810 1.94585 1.93746 1.88075 1.87799 1.88085 2.17253 2.01207 2.09859 2.08752 2.11368 2.08198 2.09745 2.06742 2.11831 2.08537 2.11860 2.07921 2.07801 2.12262 2.08256 2.08140 2.08236 2.11943 3.12136 -1.05785 1.01972 0.00840 -3.13242 0.00058 -3.14121 -3.14068 0.00071 -3.12712 1.02417 -0.99904 -0.99812 -3.13001 1.12997 1.02442 -1.10747 -3.13068 3.13723 1.00957 -1.01598 1.00874 -1.11893 3.13871 -1.01480 3.14072 1.11517 3.13234 -1.03283 1.01823 -1.02498 1.09304 -3.13909 1.00989 3.12790 -1.10422 -3.13132 1.01965 -1.00020 -1.00154 -3.13376 1.12957 1.01926 -1.11295 -3.13280 -3.13083 1.07236 -1.05196 1.02412 -1.05587 3.10299 -1.00633 -3.08632 1.07254 -1.04418 3.14148 1.04426 1.08419 -1.01334 -3.11056 3.11215 1.01463 -1.08260 -3.13853 0.00357 0.00226 -3.13883 3.13866 -0.00160 -0.00219 3.14073 -0.00060 3.14113 3.14050 -0.00096 0.00045 -3.14050 3.14067 -0.00028 3.14023 -0.00115 -0.00149 3.14031 -3.14016 0.00123 0.00081 -3.14099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.005262 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.221271e-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 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 10 12 4 4 17 6 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 28 29 30 31 32 13 14 15 33 16 34 17 35 17 36 1.4836 1.3893 1.295 1.2946 1.4723 1.5457 1.5451 1.1099 1.1098 1.5466 1.11 1.1102 1.546 1.1103 1.1102 1.5287 1.1067 1.1067 1.5438 1.1092 1.1092 1.1092 1.1093 1.1065 1.1055 1.1065 1.4227 1.4228 1.4063 1.0929 1.4004 1.0936 1.4119 1.0932 1.4174 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 2 2 3 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 1 1 1 8 8 28 9 9 9 30 30 31 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 4 4 15 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 3 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 8 28 29 28 29 29 30 31 32 31 32 32 13 14 14 15 33 33 16 34 34 17 35 35 17 36 36 15 16 16 118.6563 123.7148 118.1822 118.1029 113.2365 109.203 109.2847 109.2582 109.3348 106.2878 112.5057 109.1814 109.0899 109.7903 109.6609 106.4251 113.1315 109.3735 109.4759 109.1562 109.2054 106.2671 111.9681 110.011 109.9056 108.9994 108.8624 106.9558 112.9648 109.1744 109.1101 109.562 109.548 106.2588 107.029 109.1438 109.1435 111.2945 111.1692 109.006 111.0426 111.4893 111.0073 107.7601 107.6032 107.7655 124.4823 115.2829 120.2348 119.6081 121.1117 119.2802 120.1766 118.4626 121.3607 119.4873 121.3733 119.1394 119.0668 121.6051 119.328 119.2603 119.3136 121.4261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 2 2 3 3 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 1 1 14 14 1 1 13 13 12 12 33 33 12 12 34 34 13 13 35 35 14 14 36 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 10 12 12 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 28 29 13 14 15 16 15 16 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 4 16 4 16 4 15 4 178.8268 -60.6179 58.4217 0.4737 -179.4903 0.0432 -179.9671 -179.9427 0.0469 -179.1649 58.6831 -57.2421 -57.1843 -179.3363 64.7385 58.697 -63.455 -179.3803 179.6755 57.7739 -58.2855 57.7258 -64.1758 179.7648 -58.2143 179.8841 63.8247 179.4555 -59.1782 58.336 -58.7376 62.6287 -179.8571 57.8571 179.2234 -63.2624 -179.4154 58.4195 -57.3144 -57.3921 -179.5571 64.7089 58.3944 -63.7707 -179.5046 -179.3326 61.4917 -60.2282 58.72 -60.4558 177.8243 -57.6122 -176.788 61.4921 -59.8205 180.0006 59.8386 62.127 -58.052 -178.2139 178.3246 58.1456 -62.0164 -179.8222 0.2113 0.1401 -179.8264 179.8296 -0.0927 -0.1361 179.9416 -0.0391 179.9708 179.928 -0.062 0.0302 -179.9352 179.9503 -0.0151 179.9219 -0.0675 -0.0878 179.9228 -179.9174 0.072 0.0488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:11,9,7,5,6,8,15,16,13,14,10,17,12,4,2,3,1/E:(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1/rA:36OO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s14;s4s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.275452 0.000000 6.275899 2.195316 0.000000 5.570743 1.254923 1.254860 0.000000 4.917843 10.528104 10.792517 10.019138 0.000000 3.758087 9.125781 9.542012 8.689361 1.530078 0.000000 6.268439 11.547917 11.992934 11.151252 1.531414 2.559203 0.000000 2.394557 8.260712 8.428478 7.673136 2.523623 1.528050 3.905533 0.000000 7.475407 12.953572 13.274744 12.494378 2.558528 3.927374 1.529157 5.081013 0.000000 1.420923 6.848553 7.192413 6.339429 3.880597 2.523731 5.082520 1.522147 6.406992 0.000000 8.769109 13.996894 14.469635 13.630807 3.899580 5.076406 2.519474 6.387710 1.521308 7.599546 0.000000 1.370747 4.931670 4.932111 4.199997 6.097885 4.845091 7.380659 3.613375 8.648520 2.378147 9.896889 0.000000 2.386927 4.121422 4.721558 3.713937 6.594550 5.174352 7.694897 4.251013 9.085073 2.775493 10.197710 1.390069 0.000000 2.386721 4.721538 4.122216 3.714204 7.047795 5.942047 8.409300 4.597682 9.580257 3.606475 10.898269 1.390043 2.415882 0.000000 3.658688 2.727311 3.569762 2.437439 7.904850 6.485567 8.968209 5.594315 10.370850 4.144787 11.453455 2.407670 1.394858 2.789664 0.000000 3.658539 3.570002 2.728120 2.437824 8.286728 7.113121 9.588198 5.862066 10.807274 4.741567 12.081411 2.407632 2.789625 1.394858 2.415882 0.000000 4.150993 2.305945 2.305958 1.419751 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|36 H 1S|2S 1.13221 0.85945 0.93883 0.89014 0.99311 1.18239 1.29812 0.15020 0.34143 0.44324 1.13266 0.85890 0.98401 0.91942 1.31370 0.92765 1.08299 0.42192 0.20677 0.36317 1.13266 0.85890 0.98417 0.91974 1.15670 1.15290 1.01416 0.33493 0.33231 0.32489 1.15952 0.83051 0.89765 0.58223 1.02199 0.97028 0.98003 0.18075 0.09452 0.25484 1.17426 0.81420 0.72542 0.60459 0.86670 0.88886 0.91850 0.04815 0.13943 0.19774 1.17425 0.81423 0.72449 0.60442 0.87056 0.88664 0.92123 0.06419 0.13555 0.18586 1.17427 0.81421 0.72616 0.59795 0.86915 0.88493 0.91832 0.04284 0.14314 0.18884 1.17424 0.81415 0.72564 0.60828 0.85920 0.89571 0.93035 0.05161 0.13971 0.21266 1.17426 0.81426 0.72628 0.58918 0.86406 0.89006 0.92137 0.05526 0.13454 0.20095 1.17433 0.81411 0.74584 0.61540 0.81413 0.83539 0.97167 0.05073 0.11194 0.21088 1.17422 0.81433 0.72676 0.66957 0.89840 0.90117 0.92318 0.17753 0.18423 0.22955 1.17442 0.81393 0.78441 0.25793 0.80224 0.93419 0.82409 -0.04125 -0.02706 0.09751 1.17427 0.81409 0.74899 0.52364 0.92607 0.91002 0.82863 0.05580 0.10433 0.24214 1.17430 0.81408 0.74972 0.54367 0.90840 0.93314 0.81019 0.03425 0.18435 0.19717 1.17436 0.81399 0.75403 0.56441 0.90875 0.93815 0.78008 0.10762 0.16401 0.17846 1.17436 0.81405 0.75710 0.54003 0.92775 0.90739 0.79222 0.13014 0.10544 0.20078 1.17425 0.81400 0.76748 0.30357 0.81235 0.93552 0.88861 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AuxInfo=1/0/N:11,9,7,5,6,8,15,16,13,14,10,17,12,4,2,3,1/E:(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1/rA:36OO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s14;s4s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.396282 0.000000 6.355468 2.283443 0.000000 5.662247 1.294995 1.294598 0.000000 4.992730 11.004828 11.309550 10.494875 0.000000 3.820857 9.543222 9.989664 9.104150 1.545677 0.000000 6.353003 12.071167 12.569549 11.674911 1.545089 2.580861 0.000000 2.422071 8.565874 8.749351 7.973976 2.571207 1.546585 3.957428 0.000000 7.571721 13.505056 13.882828 13.045876 2.579607 3.963232 1.546043 5.150696 0.000000 1.483585 7.087372 7.441097 6.573714 3.929695 2.549091 5.129817 1.528729 6.473779 0.000000 8.908187 14.612318 15.144444 14.244018 3.958629 5.156886 2.576074 6.495365 1.543826 7.705682 0.000000 1.389261 5.018880 5.018729 4.276502 6.291545 5.004228 7.578590 3.732691 8.866617 2.471412 10.151165 0.000000 2.488386 4.181400 4.808450 3.777119 6.824212 5.374792 7.926629 4.407074 9.335943 2.909064 10.487537 1.422687 0.000000 2.375477 4.804224 4.177354 3.772691 7.346311 6.192728 8.726952 4.783989 9.920206 3.746335 11.277263 1.422821 2.467192 0.000000 3.747026 2.775455 3.649624 2.488603 8.229654 6.772591 9.313016 5.804912 10.734819 4.314587 11.865695 2.445160 1.406327 2.833967 0.000000 3.672050 3.656248 2.777640 2.493983 8.663944 7.435443 9.999421 6.093261 11.242636 4.916546 12.565130 2.447173 2.843201 1.400392 2.467652 0.000000 4.190337 2.376030 2.374718 1.472284 9.040242 7.671216 10.248373 6.508747 11.599317 5.129632 12.821769 2.804220 2.434330 2.428729 1.411901 1.417386 0.000000 5.089052 11.217521 11.387237 10.638696 1.109895 2.179339 2.179540 2.789363 2.805570 4.209577 4.242304 6.416938 7.071489 7.362557 8.463653 8.704631 9.179802 0.000000 5.113421 11.260440 11.435188 10.683212 1.109842 2.180360 2.180493 2.802607 2.810588 4.224487 4.252181 6.448389 7.101260 7.400217 8.499037 8.746642 9.220923 1.776110 0.000000 4.143120 9.480566 10.075713 9.130225 2.179156 1.110026 2.813850 2.187828 4.255504 2.790247 5.283444 5.194461 5.385820 6.451147 6.746128 7.620976 7.734733 3.094026 2.529683 0.000000 4.129623 9.439947 10.035354 9.090703 2.178072 1.110165 2.801157 2.186264 4.243171 2.781330 5.262312 5.170498 5.357858 6.424670 6.712352 7.588492 7.698927 2.535935 3.094014 1.778068 0.000000 6.537649 11.983566 12.598751 11.657801 2.181324 2.809680 1.110285 4.244857 2.179342 5.244809 2.797777 7.683350 7.909777 8.886232 9.263612 10.106754 10.262638 2.536687 3.096757 3.140230 2.571937 0.000000 6.561638 12.030160 12.647963 11.704544 2.182601 2.815271 1.110221 4.257891 2.179934 5.262281 2.806410 7.715129 7.942552 8.922567 9.302226 10.148386 10.305397 3.096976 2.536920 2.591934 3.128707 1.776484 0.000000 2.639016 8.870610 8.888929 8.198297 2.816691 2.188166 4.262610 1.106681 5.289194 2.159473 6.697102 3.968832 4.804219 4.843771 6.159868 6.187802 6.735339 3.129494 2.592531 2.543366 3.103683 4.794205 4.465856 0.000000 2.627654 8.838407 8.853496 8.165118 2.808429 2.186836 4.247746 1.106710 5.270665 2.157722 6.672637 3.947950 4.784033 4.817851 6.134102 6.157605 6.704995 2.569086 3.137760 3.103846 2.544146 4.437407 4.792595 1.778742 0.000000 7.655347 13.717000 13.989047 13.201150 2.809670 4.252587 2.178760 5.272986 1.109182 6.659503 2.181831 8.981978 9.543043 9.964129 10.945465 11.310337 11.743999 3.132375 2.584045 4.445527 4.779562 3.093418 2.530624 5.176481 5.457015 0.000000 7.624968 13.669197 13.935482 13.151573 2.800010 4.242415 2.177967 5.252947 1.109238 6.637733 2.181692 8.945568 9.508544 9.921232 10.905578 11.263109 11.698081 2.568034 3.124770 4.781444 4.431029 2.535388 3.093269 5.451385 5.137020 1.774720 0.000000 2.123837 6.942810 7.487242 6.543646 4.267444 2.830365 5.309951 2.190655 6.712939 1.109208 7.852721 2.765630 2.865860 4.088534 4.211247 5.121034 5.155935 4.790050 4.454326 2.615596 3.163339 5.491631 5.207370 2.519734 3.093097 6.835202 7.047338 0.000000 2.123912 6.911184 7.458620 6.514005 4.252877 2.818392 5.285383 2.189155 6.687144 1.109313 7.818646 2.750372 2.841826 4.073879 4.183171 5.099771 5.128947 4.431814 4.790788 3.158768 2.592422 5.163957 5.480908 3.093655 2.522635 7.043927 6.793715 1.806200 0.000000 9.101047 14.624204 15.254430 14.313627 4.286248 5.321064 2.844026 6.724384 2.198738 7.838488 1.106495 10.297492 10.544828 11.472335 11.902724 12.727815 12.912409 4.811632 4.480872 5.213616 5.486154 3.159033 2.621732 6.868578 7.070919 2.548985 3.108666 7.828864 7.995997 0.000000 9.768552 15.609085 16.061458 15.197832 4.777116 6.095866 3.539154 7.346897 2.203590 8.633868 1.105459 11.050342 11.461153 12.121308 12.850173 13.438071 13.761341 4.929176 4.939320 6.271366 6.251827 3.815030 3.821497 7.473021 7.447928 2.529001 2.529402 8.818655 8.785033 1.786782 0.000000 9.075308 14.579489 15.205146 14.267872 4.279701 5.313051 2.843617 6.708506 2.198276 7.820030 1.106473 10.265618 10.513725 11.434789 11.866171 12.685604 12.870594 4.462155 4.814612 5.504972 5.183798 2.611961 3.171908 7.079118 6.825199 3.108398 2.547544 8.016174 7.775384 1.785814 1.786826 0.000000 2.781830 4.826899 5.770379 4.649018 6.326997 4.808987 7.277890 4.122697 8.747888 2.602969 9.799569 2.196652 1.092900 3.463800 2.162312 3.936069 3.421975 6.672943 6.695152 4.712205 4.688738 7.194584 7.221626 4.649843 4.637023 9.019866 8.992394 2.372446 2.351132 9.803408 10.812535 9.778432 0.000000 2.554406 5.786442 4.857699 4.669932 7.240593 6.268451 8.702979 4.760736 9.772526 4.036455 11.198270 2.168735 3.446181 1.093572 3.927103 2.179675 3.433096 7.159818 7.197068 6.629276 6.607050 8.942880 8.977234 4.672667 4.648794 9.744686 9.701465 4.510123 4.501952 11.454057 11.971987 11.416835 4.354107 0.000000 4.662766 2.426585 3.969800 2.684163 8.823300 7.314829 9.784244 6.519300 11.257213 4.994105 12.294327 3.447312 2.184887 3.926766 1.093232 3.447355 2.166062 9.119175 9.153099 7.194596 7.159779 9.663695 9.702259 6.939271 6.914500 11.519866 11.481495 4.763663 4.734171 12.274927 13.315561 12.239188 2.510071 5.020091 0.000000 4.555942 3.979994 2.434617 2.693923 9.524215 8.368027 10.907833 6.964940 12.095108 5.889477 13.458095 3.449107 3.935722 2.181677 3.447516 1.092912 2.172774 9.507939 9.552817 8.591448 8.558136 11.046969 11.090821 6.981819 6.949970 12.121792 12.071108 6.131000 6.110565 13.650043 14.297016 13.604688 5.028490 2.542269 4.332056 0.000000 2.4158147 0.0939922 0.0908498 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= 192 192 192 192 192 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 7589 LenP2D= 24274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.64D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 190 190 190 190 191 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.616869579249 -785.693023144482 -0.076153565233 -785.895222771624 -0.202199627142 -784.023375937680 1.871846833943 -785.970970611864 -1.947594674184 -786.040404127028 -0.069433515164 -786.085167555321 -0.044763428293 -786.087350540548 -0.002182985227 -786.090578883665 -0.003228343117 -786.091234301061 -0.000655417396 -786.091259621795 -0.000025320734 -786.091261619058 -0.000001997263 -786.091227266989 0.000034352069 -786.091227523167 -0.000000256179 -786.091227481060 0.000000042108 -786.091227570851 -0.000000089791 -786.091227595245 -0.000000024394 -786.091227600149 -0.000000004904 -786.091227600385 -0.000000000236 -786.091227600393 -0.000000000008 -786.091227600 20 7.834607156173e+02 -4.038125474125e+03 1.366050008102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953602. IVT= 151326 IEndB= 151326 NGot= 2818572288 MDV= 2582183247 LenX= 2582183247 LenY= 2582139542 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74564825e+00 -1.95047231e-01 3.51306391e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008872385 -0.031889132 -0.009989935 -0.008459455 0.049980211 0.017392295 -0.028718865 -0.037413473 -0.025021554 0.002005369 -0.000768488 0.000191505 0.002392998 0.003452330 0.000564612 0.001008277 -0.005060114 -0.001428880 -0.003534391 -0.004573787 0.000423991 -0.002471863 -0.003034631 0.002569488 -0.002770349 0.003196802 0.001192749 0.027088462 0.011737276 0.002457611 0.005674942 -0.001083327 -0.001881673 0.012890588 0.001036587 0.006847363 -0.013359833 0.020897789 0.004028706 -0.008904196 -0.013954018 -0.005594221 0.007050338 0.013727764 0.008266822 0.001720458 -0.018803894 -0.005785107 0.017141339 -0.003945977 0.003625986 0.001537506 -0.006737923 0.004178276 -0.001424512 -0.003844260 -0.006880934 -0.001748615 0.007132485 -0.004346039 0.001445344 0.004052441 0.007068738 0.001242678 0.004096834 0.007119112 -0.000866112 0.006820553 -0.004527886 -0.001586226 -0.001323759 -0.006333494 0.001745265 -0.004319094 0.004820612 -0.001094537 -0.004290819 -0.006893992 0.000157021 -0.007161232 0.003995722 -0.005147545 0.005979813 -0.002725308 0.001697600 0.006053056 0.007218758 -0.000295699 0.006229495 -0.003808800 0.007828211 -0.000842982 -0.001580758 0.001164175 0.003328341 0.006378110 0.004801047 0.000974922 0.001728793 0.003674480 -0.003899146 -0.000523098 -0.006666775 0.002632279 -0.000860775 -0.006344739 0.001617080 -0.001886796 0.049980211 0.010204699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -786.110788612344 -786.110895617299 -0.000107004955 -786.110930392761 -0.000034775462 -786.110925217840 0.000005174921 -786.110930686426 -0.000005468586 -786.110931031693 -0.000000345267 -786.110931071807 -0.000000040113 -786.110931092312 -0.000000020505 -786.110931092734 -0.000000000422 -786.110931092790 -0.000000000056 -786.110931092780 0.000000000010 -786.110931093 11 7.822661908534e+02 -3.990673747021e+03 1.343159982611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953602. IVT= 151326 IEndB= 151326 NGot= 2818572288 MDV= 2582183247 LenX= 2582183247 LenY= 2582139542 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817850 -18.789437 -18.789182 -14.201269 -9.996947 -9.973537 -9.968711 -9.940924 -9.938298 -9.935899 -9.931284 -9.912117 -9.908724 -9.899919 -9.895432 -9.895084 -9.885007 -1.097667 -0.994951 -0.941930 -0.814910 -0.753182 -0.735469 -0.716245 -0.709953 -0.678006 -0.638421 -0.613525 -0.587366 -0.561279 -0.538712 -0.534432 -0.520162 -0.504486 -0.477917 -0.459408 -0.457951 -0.457672 -0.428351 -0.425286 -0.422994 -0.406481 -0.398528 -0.392908 -0.388984 -0.377893 -0.370204 -0.353193 -0.347895 -0.342387 -0.338621 -0.317459 -0.311754 -0.302276 -0.301748 -0.294029 -0.290447 -0.282179 -0.278854 -0.262068 -0.253959 -0.247851 -0.228415 -0.224271 -0.128001 -0.065337 -0.036919 0.029475 0.057691 0.066094 0.074355 0.082093 0.083231 0.092481 0.104838 0.108773 0.125395 0.128292 0.129671 0.135856 0.139465 0.146414 0.148116 0.152752 0.159221 0.164241 0.167228 0.172782 0.176944 0.177956 0.183902 0.189558 0.193360 0.201967 0.208449 0.214381 0.225973 0.230388 0.234925 0.243723 0.248156 0.252736 0.272467 0.272615 0.273882 0.289803 0.292200 0.296224 0.300722 0.306076 0.313298 0.322393 0.324256 0.332570 0.334094 0.341938 0.348048 0.358535 0.360879 0.370444 0.378159 0.382006 0.391731 0.405447 0.407129 0.409762 0.421161 0.433778 0.453809 0.455220 0.468816 0.478668 0.479585 0.488619 0.497393 0.517387 0.530437 0.541410 0.546942 0.567414 0.577153 0.596680 0.618755 0.624087 0.635667 0.676723 0.681199 0.699635 0.728876 0.739447 0.808593 0.812408 0.827975 0.849881 0.856724 0.880327 0.890154 0.895332 0.910903 0.926492 0.938770 0.945806 0.974298 0.978430 0.992870 0.994250 1.023141 1.029933 1.048617 1.078263 1.084284 1.086164 1.092831 1.133411 1.141618 1.144899 1.148449 1.167585 1.186409 1.191419 1.204654 1.263281 1.271726 1.313403 1.371178 1.389695 1.447215 1.504019 1.549360 1.749203 1.789086 22.241836 22.468540 22.507045 22.529068 22.545365 22.577265 22.594444 22.617045 22.649362 22.665413 22.672819 22.683406 22.744617 31.354122 41.456762 41.542135 41.563701 29.115710 29.116971 29.117037 22.046945 15.956870 15.958606 15.954579 15.954284 15.954647 15.954553 15.954321 15.956865 15.958305 15.958145 15.958468 15.958738 15.957704 2.489215 2.536774 2.815096 1.608293 1.531584 1.649445 1.529111 1.593845 1.526980 1.791236 1.764033 1.474341 1.584200 1.585008 1.287786 1.231374 1.676549 2.277114 1.434162 1.643355 1.258403 0.906534 1.689411 1.900641 1.230525 1.012322 1.237024 1.550319 1.215981 1.098267 1.494726 1.051672 1.205752 1.441052 1.185392 1.307840 1.869544 1.451405 1.056875 1.193809 1.022862 1.498300 1.733681 1.876180 2.381690 2.583239 1.817406 2.493074 1.408870 1.954142 2.083707 1.916393 1.260134 1.218251 1.894948 1.120748 1.634740 1.141722 1.740177 1.263094 1.109420 1.581904 1.369030 1.373562 1.302307 1.298977 1.315490 1.710156 1.539481 1.771455 0.835134 1.255249 1.493368 1.090233 1.419591 1.451700 1.650377 1.431931 2.083728 1.476308 1.537837 1.466858 1.289733 1.715515 2.159400 1.857474 1.274924 1.149394 1.147420 1.282186 1.321334 1.144550 1.759962 1.326729 1.399518 1.684763 1.402911 1.928103 1.726900 1.760754 1.613435 1.444945 1.710494 2.258597 1.519162 2.099350 1.421394 2.473214 2.152961 2.166786 2.288294 2.232736 1.397310 2.251726 1.455959 2.541231 2.405718 2.710365 1.370000 2.269613 2.617061 1.753379 2.216234 2.420799 2.970328 2.676213 1.900748 1.906822 2.545006 2.657019 2.270695 2.186437 2.323463 2.600863 2.747077 2.606966 2.633374 2.620226 2.827970 2.763737 2.787736 2.770159 2.953644 2.932415 3.071272 2.384436 3.033105 3.079383 3.098168 3.066498 2.939057 2.490593 2.587835 2.576215 2.884272 2.686413 2.592621 2.546170 2.789802 2.543930 2.584753 2.655097 2.653939 2.845044 2.697196 2.681276 2.701580 3.846298 2.937812 3.021916 2.965674 4.712352 5.361591 5.347034 57.409962 57.413090 57.408252 57.412053 57.406823 57.410443 57.393104 57.401234 57.385687 57.376848 57.371867 57.397855 57.383088 80.066653 105.852171 105.841577 105.838741 7.822661908534D+02 PT2347.700S 2017-07-15T06:39:31.000+02:00 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.229124 -0.211205 -0.211358 0.027677 -0.377853 -0.381422 -0.359809 -0.411552 -0.370228 -0.344419 -0.698927 0.379577 -0.327982 -0.349282 -0.383859 -0.349248 0.385556 0.196125 0.200820 0.196475 0.199083 0.189967 0.195598 0.217000 0.223445 0.202584 0.200866 0.215887 0.216137 0.212305 0.219874 0.211978 0.269119 0.267537 0.287439 0.291219 0.00000 -9.97354 -9.96871 -9.94092 -9.93830 -9.93590 -9.93128 -9.91212 -9.90872 -9.89992 -9.89543 -9.89508 -9.88501 -1.09767 -0.99495 -0.94193 -0.81491 -0.75318 -0.73547 -0.71624 -0.70995 -0.67801 -0.63842 -0.61353 -0.58737 -0.56128 -0.53871 -0.53443 -0.52016 -0.50449 -0.47792 -0.45941 -0.45795 -0.45767 -0.42835 -0.42529 -0.42299 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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 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|36 H 1S|2S 1.13234 0.85933 0.94644 0.90732 0.97433 1.17316 1.28023 0.16708 0.35884 0.44789 1.13276 0.85884 0.98991 0.93032 1.33831 0.91509 1.03404 0.44038 0.21856 0.36337 1.13276 0.85884 0.99011 0.93074 1.16330 1.06714 1.05642 0.34522 0.30069 0.37548 1.15966 0.83047 0.89404 0.64651 1.00217 0.94493 0.96189 0.17026 0.07209 0.29699 1.17431 0.81422 0.72404 0.61996 0.85509 0.88231 0.91499 0.04323 0.14233 0.19680 1.17430 0.81425 0.72273 0.62212 0.85702 0.88098 0.91560 0.05924 0.14266 0.18288 1.17432 0.81424 0.72468 0.61346 0.85860 0.87944 0.91201 0.04052 0.14321 0.19204 1.17427 0.81418 0.72389 0.62610 0.84723 0.89035 0.93243 0.04512 0.13839 0.21206 1.17431 0.81428 0.72449 0.60759 0.85212 0.88272 0.91457 0.05087 0.14181 0.19258 1.17444 0.81410 0.74650 0.63602 0.79107 0.82841 0.95734 0.05718 0.11752 0.20275 1.17426 0.81436 0.72487 0.68487 0.88790 0.89665 0.91495 0.17510 0.19329 0.22825 1.17449 0.81401 0.78271 0.30024 0.78729 0.93981 0.79520 -0.07017 -0.05831 0.17093 1.17431 0.81416 0.74687 0.53507 0.93032 0.90282 0.80804 0.04332 0.09449 0.26015 1.17434 0.81411 0.74949 0.56085 0.90955 0.92545 0.79441 0.01652 0.16201 0.23644 1.17439 0.81401 0.75407 0.57670 0.91624 0.94093 0.75263 0.08838 0.13748 0.20621 1.17439 0.81407 0.75708 0.54910 0.94557 0.91453 0.75102 0.11789 0.10460 0.20615 1.17435 0.81405 0.76515 0.35902 0.78093 0.93792 0.86747 -0.07591 -0.19449 0.19611 0.51329 0.29374 0.51332 0.29253 0.51325 0.29334 0.51317 0.29506 0.51332 0.29857 0.51336 0.29744 0.51152 0.26897 0.51137 0.27001 0.51405 0.28958 0.51403 0.29008 0.51415 0.26883 0.51413 0.26976 0.51083 0.27899 0.51121 0.27096 0.51084 0.27907 0.51507 0.22374 0.50997 0.22675 0.50656 0.20903 0.50663 0.20557 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.246954 -0.221568 -0.220684 0.020976 -0.367275 -0.371768 -0.352511 -0.404028 -0.355346 -0.325318 -0.694496 0.363794 -0.309550 -0.343178 -0.361024 -0.334406 0.375403 0.192969 0.194152 0.193414 0.191771 0.188116 0.189200 0.219515 0.218618 0.196374 0.195884 0.217021 0.216114 0.210177 0.217832 0.210092 0.261191 0.263280 0.284414 0.287800 0.00000 3.06990699e+00 4.13470749e-02 -1.62090221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8029 0.1051 -0.4120 7.8145 -147.5929 -101.0176 -103.0264 5.9767 4.5261 0.0944 -30.3806 16.1947 14.1859 5.9767 4.5261 0.0944 301.2197 -7.0407 -14.6883 -28.9569 -41.2613 -40.2179 -21.9558 1.0281 -8.5251 1.0419 -16736.2535 -565.6140 -209.2913 -10.9051 447.7468 -94.4757 -54.8758 244.8502 -60.7503 -2534.6065 -2376.5038 -134.2262 -65.0218 100.0689 -39.7781 0 -786.1109311 6.465E-9 1.097E-5 -22.5872422,12.0403684,10.5468738,4.4435055,3.3650577,0.0701895 C01 [X(C13H19N1O3)] 3.069907 0.0413471 -0.1620902 @ 0.000024938 0.000035209 -0.000001297 0.000000046 -0.000019620 -0.000000477 0.000012839 0.000017726 0.000006634 -0.000014051 0.000006697 -0.000015683 -0.000010673 0.000005199 0.000004158 0.000002915 -0.000010938 -0.000003160 0.000009926 -0.000017212 -0.000002737 0.000003657 -0.000005740 0.000010588 0.000002327 0.000027267 0.000006866 -0.000027709 -0.000022814 0.000007312 -0.000007146 -0.000009374 -0.000000089 -0.000022235 0.000006172 -0.000005881 0.000000895 -0.000007527 -0.000005287 -0.000020722 0.000003021 0.000007116 0.000017598 0.000024136 0.000002139 -0.000003336 -0.000026419 -0.000008510 0.000028556 -0.000009400 0.000000767 -0.000000371 0.000010001 -0.000003589 0.000003669 -0.000002540 0.000007147 0.000000643 -0.000005695 0.000001576 -0.000004310 0.000001762 -0.000004670 0.000002065 -0.000005375 -0.000006414 -0.000004693 -0.000000947 0.000006805 -0.000008376 0.000000038 0.000004272 0.000011125 0.000008670 -0.000008921 -0.000005371 -0.000000016 0.000006248 0.000004165 0.000000076 -0.000004814 0.000008573 0.000000247 -0.000001602 -0.000006828 -0.000003086 -0.000007464 0.000004642 -0.000004379 0.000007377 -0.000005745 0.000004432 0.000003610 0.000001368 0.000001285 -0.000006965 0.000008997 -0.000011702 0.000001882 0.000019796 0.000005905 0.000003472 -0.000019721 -0.000012061 -0.000005371 -0.000007450 0.000017004 0.000004963 218.1439999999999 AuxInfo=1/0/N:11,9,7,5,6,8,15,16,13,14,10,17,12,4,2,3,1/E:(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1/rA:36OO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s14;s4s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000139499 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:11,9,7,5,6,8,15,16,13,14,10,17,12,4,2,3,1/E:(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1/rA:36OO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s14;s4s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10599.inp" -scrdir="/scratch/" chk=000139499-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000139499 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000131 0.000039 0.073562 0.028470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.327467e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1079.1366304890 208 484 208 64 64 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 36 36 36 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 0 218.1439999999999 AuxInfo=1/0/N:11,9,7,5,6,8,15,16,13,14,10,17,12,4,2,3,1/E:(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1/rA:36OO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s14;s4s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.396282 0.000000 6.355468 2.283444 0.000000 5.662247 1.294996 1.294598 0.000000 4.992730 11.004828 11.309550 10.494876 0.000000 3.820856 9.543222 9.989664 9.104150 1.545678 0.000000 6.353003 12.071167 12.569549 11.674911 1.545089 2.580861 0.000000 2.422071 8.565874 8.749351 7.973976 2.571208 1.546585 3.957428 0.000000 7.571720 13.505056 13.882828 13.045875 2.579606 3.963232 1.546043 5.150696 0.000000 1.483585 7.087372 7.441097 6.573714 3.929695 2.549091 5.129817 1.528729 6.473779 0.000000 8.908187 14.612318 15.144444 14.244018 3.958629 5.156886 2.576075 6.495366 1.543826 7.705682 0.000000 1.389261 5.018881 5.018729 4.276502 6.291545 5.004228 7.578590 3.732690 8.866617 2.471412 10.151166 0.000000 2.488386 4.181400 4.808451 3.777120 6.824212 5.374792 7.926628 4.407074 9.335943 2.909064 10.487537 1.422688 0.000000 2.375477 4.804225 4.177354 3.772692 7.346311 6.192727 8.726952 4.783988 9.920205 3.746335 11.277264 1.422821 2.467193 0.000000 3.747025 2.775455 3.649624 2.488603 8.229654 6.772591 9.313016 5.804911 10.734819 4.314587 11.865696 2.445160 1.406327 2.833967 0.000000 3.672050 3.656249 2.777640 2.493983 8.663944 7.435442 9.999420 6.093260 11.242635 4.916546 12.565130 2.447173 2.843200 1.400392 2.467651 0.000000 4.190337 2.376031 2.374719 1.472284 9.040242 7.671216 10.248372 6.508746 11.599317 5.129632 12.821770 2.804220 2.434330 2.428729 1.411901 1.417386 0.000000 5.089052 11.217522 11.387237 10.638696 1.109895 2.179340 2.179540 2.789363 2.805571 4.209577 4.242304 6.416938 7.071489 7.362557 8.463653 8.704630 9.179801 0.000000 5.113422 11.260441 11.435188 10.683213 1.109843 2.180360 2.180494 2.802607 2.810588 4.224487 4.252181 6.448389 7.101260 7.400218 8.499037 8.746642 9.220923 1.776110 0.000000 4.143120 9.480567 10.075714 9.130225 2.179156 1.110026 2.813850 2.187828 4.255504 2.790247 5.283444 5.194462 5.385820 6.451148 6.746128 7.620975 7.734734 3.094027 2.529683 0.000000 4.129623 9.439947 10.035355 9.090704 2.178072 1.110166 2.801156 2.186264 4.243171 2.781330 5.262312 5.170499 5.357858 6.424671 6.712352 7.588492 7.698928 2.535936 3.094014 1.778069 0.000000 6.537648 11.983566 12.598750 11.657801 2.181323 2.809680 1.110284 4.244856 2.179342 5.244809 2.797778 7.683350 7.909777 8.886232 9.263611 10.106753 10.262637 2.536687 3.096756 3.140230 2.571936 0.000000 6.561638 12.030161 12.647963 11.704544 2.182601 2.815271 1.110221 4.257891 2.179933 5.262281 2.806410 7.715130 7.942552 8.922567 9.302227 10.148386 10.305397 3.096976 2.536920 2.591934 3.128707 1.776484 0.000000 2.639017 8.870610 8.888930 8.198298 2.816691 2.188165 4.262609 1.106681 5.289194 2.159473 6.697101 3.968832 4.804219 4.843772 6.159869 6.187802 6.735339 3.129494 2.592531 2.543365 3.103683 4.794204 4.465855 0.000000 2.627655 8.838408 8.853497 8.165118 2.808429 2.186835 4.247745 1.106710 5.270664 2.157722 6.672636 3.947951 4.784034 4.817851 6.134102 6.157605 6.704995 2.569085 3.137760 3.103846 2.544146 4.437406 4.792594 1.778742 0.000000 7.655347 13.717000 13.989047 13.201151 2.809670 4.252588 2.178761 5.272987 1.109182 6.659504 2.181831 8.981978 9.543044 9.964130 10.945465 11.310337 11.743999 3.132375 2.584045 4.445527 4.779562 3.093418 2.530624 5.176481 5.457015 0.000000 7.624969 13.669198 13.935482 13.151574 2.800009 4.242415 2.177967 5.252947 1.109237 6.637733 2.181691 8.945568 9.508544 9.921233 10.905578 11.263109 11.698081 2.568034 3.124770 4.781444 4.431029 2.535388 3.093269 5.451385 5.137020 1.774720 0.000000 2.123837 6.942811 7.487242 6.543647 4.267444 2.830364 5.309951 2.190654 6.712938 1.109208 7.852721 2.765630 2.865860 4.088534 4.211247 5.121034 5.155935 4.790049 4.454326 2.615596 3.163339 5.491630 5.207370 2.519733 3.093097 6.835202 7.047338 0.000000 2.123912 6.911185 7.458620 6.514005 4.252877 2.818391 5.285383 2.189154 6.687143 1.109312 7.818646 2.750372 2.841827 4.073880 4.183171 5.099771 5.128947 4.431814 4.790787 3.158768 2.592422 5.163957 5.480908 3.093655 2.522634 7.043927 6.793715 1.806199 0.000000 9.101047 14.624204 15.254430 14.313627 4.286248 5.321064 2.844026 6.724384 2.198738 7.838488 1.106495 10.297491 10.544828 11.472335 11.902724 12.727814 12.912409 4.811632 4.480871 5.213615 5.486154 3.159033 2.621732 6.868578 7.070918 2.548985 3.108666 7.828864 7.995997 0.000000 9.768552 15.609085 16.061457 15.197832 4.777115 6.095866 3.539154 7.346897 2.203590 8.633868 1.105458 11.050342 11.461153 12.121308 12.850173 13.438070 13.761340 4.929176 4.939319 6.271365 6.251826 3.815029 3.821497 7.473020 7.447927 2.529001 2.529402 8.818655 8.785033 1.786782 0.000000 9.075308 14.579489 15.205146 14.267873 4.279700 5.313051 2.843617 6.708507 2.198276 7.820031 1.106473 10.265619 10.513725 11.434789 11.866171 12.685604 12.870594 4.462155 4.814612 5.504973 5.183798 2.611962 3.171908 7.079117 6.825199 3.108397 2.547544 8.016174 7.775384 1.785813 1.786825 0.000000 2.781830 4.826899 5.770379 4.649018 6.326997 4.808987 7.277889 4.122696 8.747887 2.602969 9.799570 2.196652 1.092900 3.463800 2.162312 3.936069 3.421975 6.672943 6.695153 4.712205 4.688739 7.194584 7.221626 4.649843 4.637023 9.019867 8.992395 2.372447 2.351133 9.803408 10.812535 9.778433 0.000000 2.554407 5.786443 4.857699 4.669932 7.240593 6.268450 8.702980 4.760736 9.772526 4.036455 11.198270 2.168735 3.446181 1.093571 3.927102 2.179675 3.433096 7.159818 7.197069 6.629276 6.607051 8.942880 8.977235 4.672667 4.648795 9.744687 9.701466 4.510123 4.501952 11.454057 11.971988 11.416836 4.354107 0.000000 4.662766 2.426585 3.969801 2.684164 8.823300 7.314828 9.784243 6.519300 11.257213 4.994105 12.294327 3.447312 2.184886 3.926766 1.093232 3.447356 2.166063 9.119175 9.153099 7.194596 7.159779 9.663694 9.702259 6.939271 6.914500 11.519865 11.481495 4.763663 4.734171 12.274926 13.315561 12.239188 2.510071 5.020091 0.000000 4.555942 3.979994 2.434616 2.693923 9.524215 8.368027 10.907833 6.964940 12.095108 5.889477 13.458095 3.449107 3.935722 2.181677 3.447515 1.092912 2.172773 9.507939 9.552817 8.591448 8.558137 11.046969 11.090821 6.981820 6.949971 12.121792 12.071109 6.131001 6.110566 13.650043 14.297016 13.604689 5.028490 2.542269 4.332057 0.000000 C13H19NO3 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 0 218.1439999999999 AuxInfo=1/0/N:11,9,7,5,6,8,15,16,13,14,10,17,12,4,2,3,1/E:(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1/rA:36OO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s14;s4s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4158145 0.0939922 0.0908498 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= 9870 NPrTT= 49869 LenC2= 7589 LenP2D= 24274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.64D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 191 191 191 191 191 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.639414088024 -785.697526869087 -0.058112781064 -785.897672074773 -0.200145205686 -784.201838061822 1.695834012951 -786.001272992767 -1.799434930945 -786.033213958909 -0.031940966142 -786.043009791329 -0.009795832420 -786.064670081317 -0.021660289988 -786.094650921252 -0.029980839935 -786.108566812301 -0.013915891048 -786.110681052923 -0.002114240622 -786.110787104602 -0.000106051679 -786.110794126711 -0.000007022109 -786.110981219238 -0.000187092527 -786.110981042909 0.000000176330 -786.110981273226 -0.000000230317 -786.110981067573 0.000000205653 -786.110981437739 -0.000000370166 -786.110981449371 -0.000000011632 -786.110981449534 -0.000000000163 -786.110981449567 -0.000000000033 -786.110981450 21 7.822659522643e+02 -3.990673314316e+03 1.343159750113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812946. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.22D-15 1.00D-09 XBig12= 7.05D+02 2.25D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 5.87D+02 5.94D+00. 108 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 1.25D+00 1.65D-01. 107 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 1.02D-03 3.79D-03. 62 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 1.90D-07 6.50D-05. 12 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 1.20D-11 4.11D-07. 2 vectors produced by pass 6 Test12= 9.22D-15 1.00D-09 XBig12= 4.06D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.966 5.879 153.353 -1.595 0.778 93.682 462.208 16.956 358.333 -5.104 3.018 154.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1765.800S 2017-07-15T06:47:05.000+02:00 -18.81784 -18.78944 -18.78918 -14.20127 -9.99695 -9.97354 -9.96871 -9.94093 -9.93830 -9.93590 -9.93129 -9.91213 -9.90873 -9.89993 -9.89544 -9.89509 -9.88501 -1.09767 -0.99495 -0.94193 -0.81491 -0.75319 -0.73547 -0.71625 -0.70996 -0.67801 -0.63842 -0.61353 -0.58737 -0.56128 -0.53871 -0.53443 -0.52016 -0.50449 -0.47792 -0.45941 -0.45795 -0.45767 -0.42835 -0.42529 -0.42299 -0.40648 -0.39853 -0.39291 -0.38899 -0.37790 -0.37021 -0.35320 -0.34790 -0.34239 -0.33862 -0.31746 -0.31175 -0.30228 -0.30175 -0.29403 -0.29045 -0.28218 -0.27886 -0.26207 -0.25396 -0.24785 -0.22842 -0.22427 -0.12800 -0.06533 -0.03692 0.02948 0.05768 0.06610 0.07435 0.08209 0.08323 0.09248 0.10483 0.10877 0.12539 0.12828 0.12967 0.13585 0.13947 0.14641 0.14811 0.15275 0.15923 0.16424 0.16722 0.17278 0.17694 0.17795 0.18389 0.18956 0.19335 0.20196 0.20844 0.21438 0.22597 0.23039 0.23492 0.24368 0.24816 0.25275 0.27246 0.27261 0.27387 0.28980 0.29220 0.29622 0.30072 0.30608 0.31329 0.32241 0.32425 0.33259 0.33410 0.34194 0.34806 0.35853 0.36091 0.37039 0.37813 0.38200 0.39170 0.40546 0.40713 0.40975 0.42118 0.43376 0.45381 0.45524 0.46881 0.47869 0.47959 0.48862 0.49739 0.51737 0.53043 0.54141 0.54694 0.56743 0.57715 0.59668 0.61876 0.62410 0.63569 0.67673 0.68120 0.69966 0.72886 0.73944 0.80858 0.81240 0.82799 0.84989 0.85673 0.88032 0.89015 0.89531 0.91090 0.92648 0.93875 0.94579 0.97430 0.97842 0.99287 0.99423 1.02312 1.02997 1.04862 1.07826 1.08428 1.08617 1.09283 1.13341 1.14162 1.14487 1.14845 1.16758 1.18641 1.19141 1.20465 1.26327 1.27172 1.31342 1.37120 1.38970 1.44722 1.50403 1.54937 1.74920 1.78912 22.24183 22.46853 22.50704 22.52906 22.54536 22.57726 22.59444 22.61704 22.64935 22.66540 22.67281 22.68340 22.74461 31.35413 41.45676 41.54215 41.56370 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.246972 -0.221573 -0.220690 0.020935 -0.367339 -0.371818 -0.352541 -0.404120 -0.355369 -0.325272 -0.694539 0.363784 -0.309580 -0.343142 -0.361080 -0.334574 0.375643 0.192994 0.194180 0.193438 0.191795 0.188141 0.189220 0.219551 0.218649 0.196386 0.195889 0.217004 0.216096 0.210195 0.217845 0.210111 0.261184 0.263288 0.284433 0.287847 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 O O O N C C C C C C C C C C C C C -0.246972 -0.221573 -0.220690 0.020935 0.019835 0.013415 0.024820 0.034081 0.036906 0.107829 -0.056387 0.363784 -0.048396 -0.079854 -0.076647 -0.046728 0.375643 0.00000 -3.07411115e+00 -2.38103879e-02 4.21431953e-02 2.74965798e+02 5.87855247e+00 1.53352750e+02 -1.59520326e+00 7.78159910e-01 9.36819047e+01 -0.0011 -0.0009 -0.0004 4.3787 6.3635 14.1885 20.1309 34.0900 45.3121 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 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 19.3014 34.0465 44.4732 51.9561 72.4149 96.3140 99.6984 107.3024 135.0694 146.8905 163.0927 164.2734 189.8609 230.8029 254.2775 298.6944 318.9635 358.4375 420.2333 428.4360 454.2077 495.0997 496.0741 523.5281 622.3616 631.3211 665.4995 723.9838 734.0761 738.9981 757.2414 776.2743 813.1104 818.1141 840.9482 853.8208 890.5187 919.8277 952.3065 976.0232 988.4231 994.2956 1002.7988 1004.0846 1032.6625 1060.9845 1079.0944 1088.8711 1097.0950 1110.7412 1126.6615 1146.0093 1168.6488 1191.2927 1227.0724 1229.6609 1234.4557 1237.5260 1273.9979 1279.7366 1282.6047 1292.4501 1294.4873 1298.7137 1323.8359 1351.7738 1353.0962 1358.8016 1378.8619 1392.4152 1403.2934 1437.7376 1463.3414 1464.5078 1467.9528 1471.3243 1476.7490 1478.3050 1482.2081 1487.1167 1490.5596 1587.1273 1612.8363 2953.3024 2953.8760 2957.8059 2962.4534 2969.8805 2973.1828 2988.8789 2996.6982 2999.0783 3016.1727 3019.2272 3037.2556 3066.1874 3069.6107 3072.3349 3164.8869 3167.5788 3184.3649 3188.9442 4.8666 5.0008 1.7456 4.4343 5.5875 2.7782 4.3783 1.9466 3.7783 1.8447 5.0539 2.7248 5.0939 1.1264 4.5591 6.9095 4.3845 4.4121 3.0249 4.4106 3.7146 4.4090 3.1550 4.8176 7.0974 8.0186 4.5368 1.0644 4.8441 1.0913 8.8954 1.1302 7.3177 1.2720 1.1915 1.6357 1.8757 1.1942 7.8193 1.3356 1.3321 2.8943 1.1302 4.3932 3.2372 2.9993 2.1447 2.3518 3.0753 1.2564 2.8637 1.4118 1.4075 1.6090 5.2795 1.2908 1.3510 3.8712 1.2236 1.3048 1.0354 1.2900 1.0798 1.1305 1.3614 2.1172 3.1879 1.6448 1.5264 1.2179 6.5096 4.4538 1.0792 1.0762 1.1562 1.1479 1.2403 1.0492 1.3349 1.1675 1.1459 7.8680 6.5201 1.0590 1.0579 1.0565 1.0590 1.0588 1.0366 1.0974 1.0592 1.1005 1.1038 1.1063 1.1050 1.1054 1.1009 1.0992 1.0884 1.0891 1.0961 1.0973 0.0011 0.0034 0.0020 0.0071 0.0173 0.0152 0.0256 0.0132 0.0406 0.0235 0.0792 0.0433 0.1082 0.0354 0.1737 0.3632 0.2628 0.3340 0.3147 0.4770 0.4515 0.6368 0.4575 0.7780 1.6197 1.8830 1.1838 0.3287 1.5380 0.3511 3.0053 0.4013 2.8505 0.5016 0.4964 0.7026 0.8764 0.5953 4.1780 0.7496 0.7668 1.6859 0.6696 2.6096 2.0340 1.9893 1.4714 1.6429 2.1809 0.9133 2.1417 1.0925 1.1326 1.3454 4.6837 1.1499 1.2130 3.4930 1.1702 1.2591 1.0036 1.2696 1.0661 1.1234 1.4057 2.2794 3.4389 1.7893 1.7099 1.3912 7.5527 5.4243 1.3616 1.3599 1.4680 1.4641 1.5936 1.3510 1.7279 1.5213 1.5000 11.6771 9.9927 5.4420 5.4387 5.4456 5.4760 5.5025 5.3989 5.7761 5.6042 5.8318 5.9161 5.9417 6.0057 6.1229 6.1115 6.1134 6.4235 6.4381 6.5486 6.5744 1.1107 0.7531 0.0020 0.0712 0.2133 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