Gaussian 09 GINC-KIMIK2132 CBGUSER 000005153 EM64L-G09RevD.01 14-Apr-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 294.15889999999985 0 1 AuxInfo=1/0/N:17,15,22,19,14,18,13,12,20,21,16,11,9,10,8,7,6,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,16.2,21.1/rA:37OOOOO1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s7;s6;s16;s17s18;s8s9s18;s5s10s19;s7s8;s11;s12;s13;s14;s15;s15;s17;s2;s3;s4;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32381.inp" -scrdir="/scratch/" chk=000005153.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005153 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 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 22 11 14 12 30 13 31 15 32 21 11 16 17 16 22 20 22 20 34 35 21 36 37 12 23 13 24 14 25 15 26 27 28 18 19 29 19 20 21 33 1.4395 1.4426 1.4163 0.9725 1.4133 0.9724 1.4185 0.9723 1.2535 1.4607 1.3713 1.373 1.3444 1.3485 1.353 1.352 1.4069 1.0056 1.0116 1.4008 1.0138 1.0149 1.521 1.097 1.5133 1.0964 1.5257 1.0972 1.5233 1.0961 1.094 1.0946 1.3895 1.3788 1.0814 1.4184 1.3942 1.4353 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 15 11 11 16 16 20 20 20 34 21 21 36 1 1 1 6 6 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 15 4 4 4 14 14 27 6 6 7 6 6 19 16 16 19 17 17 18 8 8 9 5 5 10 7 7 8 1 2 3 4 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 30 31 32 16 17 17 22 22 34 35 35 36 37 37 6 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 15 26 15 26 26 14 27 28 27 28 28 7 18 18 19 29 29 19 20 20 18 21 21 9 18 18 10 19 19 8 33 33 108.7154 107.4117 107.4054 107.1273 125.8203 124.8994 109.2803 111.0526 117.4145 122.4688 118.2273 119.3031 123.7411 120.1647 116.0942 109.5401 106.7027 107.3849 114.0872 107.0953 111.8408 111.7102 110.7636 108.5571 101.157 112.787 111.7683 111.4293 113.8878 108.0707 102.6902 110.0376 110.6612 106.2996 108.5466 107.1242 115.0833 110.4952 108.9616 108.8731 108.1368 107.7474 111.3651 111.2836 109.314 125.2563 108.0699 126.6739 108.1992 120.2613 131.5381 106.9539 116.6264 136.4197 107.4968 123.86 128.6433 119.4441 119.5241 121.0318 119.4254 122.1573 118.4115 128.7086 115.702 115.5895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 14 14 14 11 11 11 30 30 30 31 31 31 32 32 32 16 16 16 17 17 17 11 11 17 17 11 11 16 16 22 22 16 16 22 22 20 20 34 34 35 35 36 36 37 37 1 1 1 6 6 6 23 23 23 2 2 2 11 11 11 24 24 24 3 3 3 12 12 12 25 25 25 1 1 1 13 13 13 26 26 26 6 6 7 7 6 6 29 29 16 16 20 20 16 16 19 19 17 17 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 11 11 11 14 14 14 12 12 12 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 16 16 22 22 20 20 22 22 20 20 20 20 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 6 12 23 13 15 26 11 13 24 12 14 25 14 27 28 1 12 23 1 12 23 7 18 7 18 19 29 19 29 6 18 8 33 9 18 7 33 8 18 8 18 5 19 5 19 2 13 24 2 13 24 2 13 24 3 14 25 3 14 25 3 14 25 1 15 26 1 15 26 1 15 26 4 27 28 4 27 28 4 27 28 19 20 19 20 18 21 18 21 17 21 17 21 8 9 8 9 5 10 5 10 139.7782 15.8164 -104.247 8.3653 -115.9668 126.5169 172.8386 60.8951 -62.1736 -177.6154 -62.0254 61.3708 179.7558 -59.1053 58.9462 146.7255 -93.755 30.5669 -33.2911 86.2284 -149.4497 -0.0059 179.9851 -179.9915 -0.0005 -179.9887 -0.3805 -0.0029 179.6052 179.9984 0.0091 -0.0003 -179.9958 179.9929 0.0067 -0.0074 179.9881 -179.6757 0.3103 -0.0146 179.9714 179.6006 0.4591 -0.4557 -179.5973 -151.1464 -33.2771 86.251 87.7457 -154.385 -34.8569 -33.9952 83.8741 -156.5977 -82.1505 155.5535 37.7069 159.2945 36.9985 -80.8481 39.0403 -83.2557 158.8977 -149.6683 -29.4845 94.4315 -29.05 91.1337 -144.9503 88.3547 -151.4615 -27.5456 -61.5318 179.326 57.0812 179.5278 60.3856 -61.8592 54.8062 -64.3361 173.4191 0.0037 179.9997 179.9945 -0.0095 0.0052 179.9952 -179.5427 0.4473 -0.0054 -179.9948 179.9997 0.0103 0.0007 -179.9853 179.9951 0.0092 -179.1074 0.0094 0.8804 179.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 222 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11507 LenP2D= 36883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.86D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00128 0.00297 0.00327 0.00701 0.00980 0.01123 0.01293 0.01461 0.01604 0.01669 0.01706 0.01800 0.01888 0.01967 0.02103 0.02164 0.02268 0.02357 0.02844 0.03236 0.03434 0.03554 0.04282 0.04796 0.05077 0.05187 0.05309 0.05523 0.05645 0.05753 0.06032 0.06187 0.06268 0.06747 0.07831 0.08374 0.08619 0.10167 0.11053 0.12829 0.13283 0.14913 0.15468 0.15795 0.15865 0.15895 0.15987 0.16017 0.16035 0.16107 0.16754 0.16982 0.18843 0.21457 0.21930 0.23396 0.24052 0.24447 0.24564 0.24890 0.24964 0.25188 0.25347 0.25554 0.27113 0.27893 0.29953 0.30156 0.32360 0.33992 0.34040 0.34110 0.34249 0.34329 0.34500 0.35426 0.35659 0.35864 0.37433 0.37654 0.40566 0.41000 0.42355 0.42785 0.43119 0.43850 0.44818 0.45170 0.45460 0.45746 0.46027 0.46249 0.47366 0.49748 0.50664 0.51533 0.52655 0.52863 0.52915 0.53344 0.54658 0.56408 0.81051 0.94045 RFO step: Lambda=-1.10703970D-08. 1 2 0.00033432 0.00000007 0.00000017 0.00000016 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.82088 2.83000 2.73933 1.87253 2.76630 1.86950 2.77449 1.87040 2.42235 2.74756 2.66027 2.63161 2.57391 2.57907 2.61044 2.57722 2.57396 1.95817 1.92485 2.61598 1.92140 1.92573 2.91462 2.08909 2.90408 2.10104 2.94050 2.09543 2.89408 2.08712 2.09775 2.10000 2.69008 2.65449 2.05686 2.75287 2.72320 2.79354 2.06783 1.91499 1.89199 1.92137 1.91519 2.15937 2.22818 1.89554 1.95684 2.07033 2.06597 2.05896 2.15778 2.14705 2.05058 2.08085 1.90840 1.83585 1.92937 2.02090 1.84724 1.92286 1.90825 1.99115 1.94570 1.78312 1.93987 1.88990 1.88284 2.03064 1.93592 1.79932 1.89444 1.91174 1.80986 1.95158 1.85807 1.99901 1.96188 1.87907 1.85481 1.94490 1.94453 1.90675 1.91695 1.89545 2.17898 1.88430 2.21990 1.91676 2.09360 2.27262 1.87073 2.00737 2.40509 1.85711 2.21258 2.21347 2.06060 2.08134 2.14123 2.08223 2.14547 2.05548 2.23023 2.02935 2.02359 2.38848 0.20745 -1.86779 0.23055 -1.93217 2.30328 3.12820 1.14429 -1.00311 2.79612 -1.47688 0.72347 -3.13446 -1.05895 1.06110 2.11307 -2.10098 0.03454 -1.01168 1.05745 -3.09022 -0.00693 3.13329 3.12060 -0.02236 3.13786 0.01588 0.01104 -3.11094 3.13588 -0.00408 -0.01579 3.12985 -3.12682 0.00909 0.01333 -3.13230 3.10663 -0.02908 -0.00303 -3.13874 -3.02424 0.11904 0.01237 -3.12753 -2.67863 -0.56327 1.44923 1.49587 -2.67196 -0.65946 -0.59904 1.51632 -2.75438 -1.36777 2.75770 0.73117 2.85834 0.70061 -1.32591 0.80968 -1.34805 2.90861 -2.63540 -0.50394 1.64800 -0.57880 1.55267 -2.57858 1.43535 -2.71637 -0.56443 -1.46334 2.71947 0.64217 2.76754 0.66717 -1.41013 0.57173 -1.52864 2.67724 0.02475 -3.11671 -3.11825 0.02347 0.00442 -3.13144 3.12376 -0.01210 -0.01794 3.11792 3.12348 -0.02385 -0.02489 3.11075 3.11688 -0.03066 -2.99153 0.14830 0.15693 -2.98642 0.00004 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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0.00000 0.00009 -0.00011 -0.00007 0.00005 -0.00005 -0.00009 -0.00013 0.00008 0.00004 -0.00003 -0.00003 0.00009 0.00009 -0.00002 -0.00006 0.00001 0.00001 -0.00003 0.00004 -0.00003 -0.00007 0.00000 0.00000 -0.00004 -0.00009 0.00006 0.00002 -0.00003 0.00001 -0.00003 -0.00008 0.00006 0.00002 0.00007 0.00006 0.00002 0.00007 0.00006 0.00002 0.00008 -0.00030 -0.00034 -0.00031 -0.00033 -0.00037 -0.00033 -0.00038 -0.00042 -0.00039 0.00002 -0.00002 0.00002 -0.00002 0.00009 0.00008 0.00016 0.00016 -0.00007 -0.00006 -0.00001 -0.00001 0.00006 0.00010 0.00000 0.00004 0.00023 0.00023 0.00023 0.00023 2.82106 2.83011 2.73939 1.87254 2.76636 1.86951 2.77446 1.87039 2.42231 2.74752 2.66027 2.63162 2.57390 2.57908 2.61044 2.57721 2.57395 1.95814 1.92486 2.61598 1.92140 1.92573 2.91459 2.08908 2.90404 2.10103 2.94045 2.09544 2.89408 2.08713 2.09776 2.10001 2.69011 2.65450 2.05686 2.75284 2.72318 2.79359 2.06783 1.91493 1.89197 1.92132 1.91522 2.15935 2.22819 1.89555 1.95685 2.07032 2.06601 2.05900 2.15769 2.14710 2.05056 2.08083 1.90837 1.83584 1.92935 2.02092 1.84723 1.92291 1.90820 1.99113 1.94569 1.78313 1.93990 1.88995 1.88279 2.03067 1.93588 1.79938 1.89440 1.91177 1.80987 1.95150 1.85806 1.99912 1.96188 1.87905 1.85477 1.94494 1.94457 1.90678 1.91690 1.89543 2.17902 1.88428 2.21989 1.91676 2.09363 2.27259 1.87074 2.00737 2.40508 1.85712 2.21256 2.21350 2.06060 2.08135 2.14122 2.08224 2.14548 2.05547 2.23023 2.02934 2.02361 2.38859 0.20756 -1.86771 0.23043 -1.93237 2.30316 3.12799 1.14412 -1.00332 2.79620 -1.47674 0.72364 -3.13473 -1.05920 1.06089 2.11307 -2.10101 0.03458 -1.01214 1.05697 -3.09063 -0.00728 3.13294 3.12063 -0.02233 3.13819 0.01614 0.01097 -3.11107 3.13587 -0.00409 -0.01579 3.12994 -3.12693 0.00902 0.01338 -3.13234 3.10654 -0.02921 -0.00295 -3.13870 -3.02427 0.11901 0.01246 -3.12744 -2.67865 -0.56333 1.44924 1.49587 -2.67199 -0.65942 -0.59907 1.51625 -2.75437 -1.36776 2.75766 0.73108 2.85840 0.70064 -1.32594 0.80969 -1.34808 2.90853 -2.63534 -0.50392 1.64807 -0.57874 1.55269 -2.57851 1.43542 -2.71634 -0.56435 -1.46365 2.71913 0.64187 2.76721 0.66680 -1.41046 0.57135 -1.52907 2.67686 0.02478 -3.11673 -3.11823 0.02345 0.00451 -3.13136 3.12392 -0.01194 -0.01801 3.11785 3.12346 -0.02386 -0.02483 3.11084 3.11689 -0.03062 -2.99130 0.14854 0.15716 -2.98619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.001560 0.000334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.913322e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 22 11 14 12 30 13 31 15 32 21 11 16 17 16 22 20 22 20 34 35 21 36 37 12 23 13 24 14 25 15 26 27 28 18 19 29 19 20 21 33 1.4927 1.4976 1.4496 0.9909 1.4639 0.9893 1.4682 0.9898 1.2819 1.4539 1.4078 1.3926 1.3621 1.3648 1.3814 1.3638 1.3621 1.0362 1.0186 1.3843 1.0168 1.0191 1.5423 1.1055 1.5368 1.1118 1.556 1.1089 1.5315 1.1045 1.1101 1.1113 1.4235 1.4047 1.0884 1.4568 1.4411 1.4783 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 13 15 11 11 16 16 20 20 20 34 21 21 36 1 1 1 6 6 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 15 4 4 4 14 14 27 6 6 7 6 6 19 16 16 19 17 17 18 8 8 9 5 5 10 7 7 8 1 2 3 4 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 30 31 32 16 17 17 22 22 34 35 35 36 37 37 6 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 15 26 15 26 26 14 27 28 27 28 28 7 18 18 19 29 29 19 20 20 18 21 21 9 18 18 10 19 19 8 33 33 109.721 108.4031 110.0861 109.7324 123.7228 127.6651 108.6065 112.1188 118.6211 118.3712 117.9699 123.6317 123.0171 117.4897 119.224 109.343 105.1866 110.5445 115.789 105.8392 110.172 109.3347 114.0843 111.4806 102.1652 111.1465 108.2832 107.8787 116.3472 110.9198 103.0935 108.5433 109.5345 103.6974 111.8176 106.4597 114.535 112.4076 107.6627 106.2729 111.4347 111.4136 109.2489 109.8332 108.6013 124.8466 107.9622 127.1912 109.8224 119.9543 130.2115 107.1848 115.0137 137.8015 106.4048 126.7715 126.8227 118.0639 119.2521 122.6832 119.3031 122.9262 117.7706 127.7829 116.2734 115.9433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 14 14 14 11 11 11 30 30 30 31 31 31 32 32 32 16 16 16 17 17 17 11 11 17 17 11 11 16 16 22 22 16 16 22 22 20 20 34 34 35 35 36 36 37 37 1 1 1 6 6 6 23 23 23 2 2 2 11 11 11 24 24 24 3 3 3 12 12 12 25 25 25 1 1 1 13 13 13 26 26 26 6 6 7 7 6 6 29 29 16 16 20 20 16 16 19 19 17 17 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 11 11 11 14 14 14 12 12 12 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 16 16 22 22 20 20 22 22 20 20 20 20 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 6 12 23 13 15 26 11 13 24 12 14 25 14 27 28 1 12 23 1 12 23 7 18 7 18 19 29 19 29 6 18 8 33 9 18 7 33 8 18 8 18 5 19 5 19 2 13 24 2 13 24 2 13 24 3 14 25 3 14 25 3 14 25 1 15 26 1 15 26 1 15 26 4 27 28 4 27 28 4 27 28 19 20 19 20 18 21 18 21 17 21 17 21 8 9 8 9 5 10 5 136.8496 11.8859 -107.0163 13.2093 -110.705 131.9683 179.2324 65.5629 -57.474 160.2059 -84.6189 41.4519 -179.5911 -60.6735 60.7967 121.0701 -120.3775 1.9788 -57.9651 60.5873 -177.0563 -0.3971 179.5245 178.797 -1.2814 179.786 0.9097 0.6327 -178.2435 179.6729 -0.2335 -0.9045 179.3273 -179.1537 0.521 0.7638 -179.4673 177.9966 -1.6663 -0.1738 -179.8366 -173.2765 6.8207 0.7088 -179.1941 -153.474 -32.2728 83.0346 85.7069 -153.0919 -37.7845 -34.3227 86.8785 -157.8141 -78.3672 158.0045 41.8931 163.7706 40.1422 -75.9691 46.391 -77.2374 166.6513 -150.9975 -28.8736 94.4235 -33.1627 88.9613 -147.7417 82.2398 -155.6363 -32.3392 -83.8434 155.8141 36.7938 158.5682 38.2258 -80.7945 32.7576 -87.5848 153.3948 1.4184 -178.5743 -178.6624 1.3449 0.2535 -179.4182 178.9785 -0.6932 -1.028 178.6435 178.9621 -1.3664 -1.4262 178.2328 178.5842 -1.7568 -171.4019 8.4972 8.9916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.15889999999985 AuxInfo=1/0/N:17,15,22,19,14,18,13,12,20,21,16,11,9,10,8,7,6,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,16.2,21.1/rA:37OOOOO1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s7;s6;s16;s17s18;s8s9s18;s5s10s19;s7s8;s11;s12;s13;s14;s15;s15;s17;s2;s3;s4;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.585413 0.000000 3.597215 3.068919 0.000000 2.807276 5.762652 4.201924 0.000000 6.392689 7.347661 8.678430 7.380763 0.000000 2.369020 3.216679 4.750325 4.657364 4.576895 0.000000 4.273093 3.485191 6.133951 6.919093 5.429175 2.411717 0.000000 6.269708 5.643247 8.281572 8.637661 4.551590 4.042115 2.434530 0.000000 6.920251 7.002794 9.148896 8.715654 2.607041 4.672200 4.229017 2.383616 0.000000 5.291508 6.967368 7.476075 5.510710 2.293178 4.216965 5.984977 6.005448 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13234 0.85932 0.94454 0.91772 0.99172 1.20312 1.24139 0.18430 0.35981 0.39467 1.13228 0.85948 0.94450 0.90469 1.24520 1.04826 1.17556 0.43775 0.29992 0.35059 1.13226 0.85952 0.94139 0.90815 1.00324 1.35245 1.11829 0.20738 0.51178 0.38285 1.13229 0.85951 0.94384 0.90341 1.35825 0.97347 1.13351 0.51457 0.18732 0.40700 1.13239 0.85935 0.95824 0.86358 1.04339 1.31271 1.06585 0.19424 0.48394 0.40590 1.15913 0.83097 0.83149 0.67966 0.98936 1.00128 1.13161 0.07491 0.04413 0.38977 1.15969 0.83033 0.88311 0.74547 1.06441 0.98855 0.90344 0.11230 0.04250 0.29494 1.15966 0.83041 0.88318 0.70944 1.10965 0.95747 0.89590 0.21941 -0.02335 0.29596 1.15911 0.83125 0.82415 0.75433 0.95286 1.03632 1.15464 0.19246 0.21685 0.51984 1.15911 0.83131 0.82301 0.73434 0.98232 0.97332 1.18815 0.19313 0.21891 0.54320 1.17436 0.81402 0.75197 0.55445 0.78113 0.87744 0.90872 -0.00566 0.11951 0.12687 1.17430 0.81401 0.74651 0.53504 0.89291 0.78826 0.92670 0.06065 0.04258 0.18118 1.17431 0.81398 0.73997 0.58252 0.86081 0.93975 0.80627 0.10076 0.20015 0.06335 1.17434 0.81398 0.74520 0.53554 0.76802 0.90758 0.91634 0.03727 -0.00302 0.15027 1.17433 0.81418 0.74872 0.58194 0.96525 0.82046 0.83803 0.24465 0.07958 0.10384 1.17419 0.81391 0.76723 0.22518 0.86881 0.91527 0.85103 0.09334 -0.00173 0.20408 1.17427 0.81398 0.74966 0.55085 0.96174 0.84294 0.82296 0.07878 0.13119 0.22204 1.17408 0.81376 0.74688 0.40341 0.93380 0.91267 0.86826 -0.04078 -0.05853 0.21900 1.17414 0.81383 0.74588 0.41367 0.91080 0.91295 0.86986 -0.17840 -0.09189 0.23274 1.17438 0.81398 0.77294 0.27705 0.89760 0.88545 0.77619 0.10603 0.03298 0.17068 1.17450 0.81392 0.79167 0.21893 0.86597 0.89475 0.74518 0.05929 0.09896 0.15330 1.17441 0.81418 0.78193 0.46227 0.85226 0.96575 0.76335 0.22371 0.16720 0.21042 0.51327 0.19675 0.51757 0.21296 0.51959 0.19416 0.52001 0.23412 0.52204 0.28618 0.52301 0.27731 0.51578 0.22034 0.49407 0.14530 0.49593 0.15046 0.49935 0.15194 0.52191 0.23293 0.47387 0.13686 0.49713 0.19785 0.49889 0.18421 0.49034 0.17681 8.4286 -4.4208 -2.6068 9.8681 -108.4557 -118.1515 -134.7841 1.0517 -5.8843 5.6661 12.0080 2.3122 -14.3203 1.0517 -5.8843 5.6661 152.7542 -100.7613 -1.8269 43.6781 7.6811 -14.4832 -17.1851 21.8230 -21.3882 18.0254 -5135.5586 -2030.6127 -456.7021 40.9475 -19.7974 -59.5270 45.5119 -8.5315 -20.4795 -1445.3197 -1216.6840 -499.2984 40.2847 -50.3132 51.0111 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 0 294.15889999999985 AuxInfo=1/0/N:17,15,22,19,14,18,13,12,20,21,16,11,9,10,8,7,6,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,16.2,21.1/rA:37OOOOO1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s7;s6;s16;s17s18;s8s9s18;s5s10s19;s7s8;s11;s12;s13;s14;s15;s15;s17;s2;s3;s4;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.646463 0.000000 3.705629 3.097331 0.000000 3.121914 5.967300 4.208292 0.000000 6.668894 7.276578 8.803489 8.214369 0.000000 2.404162 3.219452 4.822033 5.085947 4.702634 0.000000 4.054780 4.069774 6.487249 7.107649 5.545435 2.455229 0.000000 6.134427 6.117191 8.658071 8.956863 4.671920 4.116141 2.450170 0.000000 6.950736 7.183335 9.419038 9.284499 2.754361 4.749185 4.225307 2.352419 0.000000 5.676999 6.785325 7.510375 6.465973 2.301402 4.327561 6.082061 6.093698 4.741242 0.000000 1.492745 2.441437 3.686375 4.427319 6.127141 1.453945 2.994611 5.165057 6.130197 5.494965 0.000000 2.411096 1.449589 2.426074 4.551959 6.799105 2.538508 4.137958 6.237120 7.071333 5.950361 1.542349 0.000000 2.401581 2.506218 1.463861 3.795711 8.065109 3.704299 5.224814 7.487927 8.416379 6.964956 2.395719 1.536772 0.000000 1.497572 3.731269 2.566322 2.400246 7.742586 3.583300 5.340781 7.504495 8.271659 6.452537 2.445342 2.422063 1.556045 0.000000 2.508573 4.655161 2.921659 1.468199 7.628401 4.213605 6.358730 8.282855 8.654837 5.957270 3.466417 3.249331 2.597276 1.531483 0.000000 3.536877 3.912017 6.049500 6.366016 4.409088 1.407755 1.362055 2.719491 3.695240 4.736585 2.523568 3.659492 4.878931 4.842157 5.587676 0.000000 3.063984 4.088874 5.234687 4.993044 3.730104 1.392590 3.586086 4.628065 4.544464 2.970938 2.554933 3.239766 4.367614 4.052559 4.173317 2.274223 0.000000 4.536015 4.983662 7.018551 7.002686 3.054519 2.290028 2.495135 2.435232 2.460029 3.828938 3.689794 4.680451 5.973555 5.824816 6.285307 1.423530 2.291538 0.000000 4.304607 5.079538 6.585985 6.241150 2.426616 2.288925 3.647092 3.870107 3.260256 2.451249 3.703481 4.480807 5.713225 5.420084 5.532881 2.318179 1.404697 1.456754 0.000000 5.809177 6.018810 8.324959 8.370797 3.297563 3.616794 2.864850 1.381387 1.362081 4.770346 4.918054 5.932364 7.245913 7.153319 7.697718 2.416169 3.727391 1.441056 2.703542 0.000000 5.524842 6.351584 7.625782 6.957331 1.281850 3.721411 5.039815 4.764820 3.379884 1.384318 5.082313 5.716160 6.906487 6.527010 6.353794 3.755485 2.577716 2.624651 1.478280 3.417206 0.000000 5.356830 5.246543 7.817937 8.356846 5.541754 3.610920 1.364785 1.363804 3.593529 6.562597 4.342177 5.443836 6.581286 6.686353 7.657508 2.262232 4.501169 2.739530 4.152970 2.360735 5.345215 0.000000 2.146779 2.525894 4.233539 5.216383 6.684488 2.052679 2.460439 4.859511 6.227915 6.351903 1.105499 2.185615 2.866127 3.099405 4.360467 2.539793 3.388573 3.917420 4.308435 4.916273 5.763758 3.813030 0.000000 2.870218 2.125513 2.545320 4.452542 6.315629 2.697981 4.699581 6.522737 6.989009 5.245592 2.202778 1.111820 2.160982 2.777329 3.054281 3.934430 2.893971 4.662576 4.151243 5.994466 5.189348 5.932286 3.090122 0.000000 2.829024 2.634474 2.128761 4.489770 8.757307 4.172949 5.199084 7.588366 8.798069 7.844138 2.741085 2.162195 1.108856 2.191966 3.500490 5.142567 5.083867 6.389121 6.356861 7.546387 7.653363 6.533010 2.774318 3.064142 0.000000 2.097580 4.519333 3.141610 2.405925 8.640422 4.431249 5.905425 8.136981 9.048004 7.366513 3.231515 3.357750 2.225158 1.104458 2.142823 5.573973 4.995939 6.626237 6.317065 7.893664 7.438717 7.232913 3.625349 3.846696 2.417412 0.000000 3.422263 4.809089 2.425660 2.139884 8.366461 4.997004 7.135468 9.108757 9.477073 6.623161 4.161962 3.541489 2.690939 2.167641 1.110084 6.391260 4.946917 7.103413 6.319027 8.525721 7.092056 8.456773 5.022839 3.251985 3.609942 2.664063 0.000000 2.602830 4.555048 3.362315 2.140539 6.630339 3.679784 6.023787 7.726838 7.856676 4.887038 3.296522 3.139079 3.024801 2.176057 1.111275 5.067325 3.335153 5.564277 4.649293 7.000067 5.349806 7.256268 4.337289 2.645081 4.041689 3.033389 1.803943 0.000000 2.988691 4.263342 4.745105 4.250954 4.273860 2.153527 4.549711 5.716366 5.515660 2.893367 2.832172 3.177588 4.079089 3.639510 3.402487 3.297560 1.088445 3.363190 2.265410 4.788560 3.013112 5.550906 3.855136 2.574674 4.964363 4.630060 4.116060 2.430149 0.000000 4.354153 0.990903 2.827198 6.291251 7.878827 4.074194 5.030874 6.989554 7.948575 7.270276 3.302338 1.997534 2.733294 4.143958 4.902505 4.828135 4.766482 5.803900 5.777661 6.845691 6.945817 6.164661 3.477518 2.369662 2.911389 4.924058 4.831848 4.840440 4.788499 0.000000 4.261611 3.835026 0.989296 4.421856 9.747260 5.653967 7.191501 9.448284 10.313242 8.418318 4.412881 3.276745 2.028868 2.964066 3.351957 6.856393 6.132069 7.892192 7.499656 9.183612 8.557514 8.533704 4.834048 3.519093 2.309002 3.209557 2.725505 4.017415 5.634518 3.523329 0.000000 3.979147 6.668905 4.761330 0.989772 8.379074 5.720415 7.867870 9.588898 9.708264 6.450674 5.208433 5.243105 4.563074 3.278436 2.028923 7.018545 5.411429 7.510224 6.596344 8.893564 7.125081 9.086525 6.074486 4.966146 5.343902 3.365155 2.422424 2.423518 4.548038 6.924089 4.978123 0.000000 6.028221 5.752552 8.394167 9.089051 6.584150 4.524393 2.093360 2.088802 4.440118 7.655433 5.034031 6.098737 7.134091 7.314196 8.412278 3.257310 5.526952 3.833479 5.244334 3.331060 6.434054 1.094250 4.313688 6.710516 6.926390 7.757435 9.191145 8.109292 6.552186 6.653558 9.038013 9.873279 0.000000 7.026998 7.379554 9.397081 9.091533 1.792623 4.851961 4.834957 3.287921 1.036219 3.947356 6.293353 7.144847 8.487574 8.278166 8.477633 4.044482 4.346225 2.649977 2.957435 2.066487 2.649151 4.422220 6.564930 6.906058 8.989646 9.108370 9.276088 7.592641 5.196544 8.086851 10.320503 9.417629 5.349894 0.000000 7.812713 7.932677 10.304089 10.229851 3.603624 5.629399 4.757435 2.510089 1.018589 5.702651 6.961137 7.923682 9.272702 9.163350 9.614080 4.463799 5.530217 3.363989 4.271872 2.047972 4.359925 3.867702 6.948265 7.901749 9.585654 9.905035 10.443521 8.842818 6.519833 8.704086 11.185600 10.677127 4.519969 1.811197 0.000000 5.029582 6.404835 6.767211 5.513716 3.232993 4.058023 6.102798 6.497274 5.443947 1.016764 5.031747 5.413862 6.272845 5.665584 5.038632 4.748069 2.679923 4.113617 2.669265 5.255784 2.117554 6.773309 5.982016 4.671615 7.202637 6.564207 5.693314 3.964858 2.266982 6.856933 7.639974 5.456922 7.853830 4.754193 6.437711 0.000000 6.662585 7.736995 8.392108 7.229351 2.491302 5.339864 7.012225 6.803393 5.181960 1.019051 6.511672 6.922444 7.921086 7.392079 6.790764 5.682996 3.987522 4.667615 3.370760 5.440437 2.063279 7.396345 7.369200 6.166391 8.826368 8.295456 7.409358 5.709525 3.866857 8.178189 9.296262 7.110382 8.486014 4.268231 6.071537 1.756134 0.000000 0.4380484 0.1720964 0.1408225 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= 243 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11383 LenP2D= 36293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.19D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1114.38566635603 -1114.49586382735 -0.110197471317 -1114.56577070038 -0.069906873035 -1113.88516125912 0.680609441260 -1114.70849475218 -0.823333493055 -1114.76186627773 -0.053371525547 -1114.76512740670 -0.003261128975 -1114.76534708658 -0.000219679882 -1114.76539350888 -0.000046422299 -1114.76540610710 -0.000012598218 -1114.76553867996 -0.000132572862 -1114.76553874003 -0.000000060064 -1114.76553897888 -0.000000238855 -1114.76553916624 -0.000000187363 -1114.76553921496 -0.000000048716 -1114.76553921620 -0.000000001240 -1114.76553921629 -0.000000000087 -1114.76553921632 -0.000000000030 -1114.76553922 18 1.111527663150e+03 -6.404135926465e+03 2.280555633138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327124. IVT= 209624 IEndB= 209624 NGot= 4160749568 MDV= 3668328945 LenX= 3668328945 LenY= 3668266004 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31605608e+00 -1.73927843e+00 -1.02559103e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013305597 -0.010822564 0.012875292 -0.017613206 0.021744792 0.005719932 0.004316911 -0.002861213 -0.030519996 -0.003669970 -0.009110918 0.031498509 -0.031943510 -0.014107575 -0.005367852 0.031558459 -0.004088371 0.004534298 0.007041230 0.011470689 0.004262750 -0.012472010 0.010028361 -0.000303408 0.012915881 0.047524365 0.009547829 0.001006161 0.005039429 0.000578019 -0.021825822 0.012583093 0.005837958 0.007678357 0.004194933 -0.004112806 -0.001455141 -0.007025808 0.012428488 0.017629218 -0.015192780 0.007094624 0.003160572 0.007914524 -0.012475381 0.008641905 0.015576594 0.004836571 0.015025335 -0.003388553 -0.002530056 -0.002568394 -0.014859087 -0.003036661 0.005652821 -0.016234978 -0.001879570 -0.056237371 -0.030443540 -0.010835774 0.015249908 -0.027327504 -0.004248786 -0.002793876 0.017753783 0.003263082 -0.003634179 0.010705927 -0.004280093 0.000571196 -0.013419322 -0.001588201 -0.005298418 0.007041706 0.008403806 0.005325856 -0.003212269 0.005831603 0.009293439 0.007286172 -0.009743116 -0.005820400 0.007490783 -0.013211414 0.002788441 -0.002108823 0.002870883 0.008012076 0.006879565 -0.013661696 0.017745169 -0.000400585 -0.001473776 0.002612499 -0.016509630 -0.001184044 -0.001404218 0.007122321 0.001173799 0.011929684 -0.021120720 -0.002623815 -0.003742487 0.008649135 0.001088194 0.002811339 0.002908960 0.001753837 -0.007181858 0.000319110 -0.000523031 0.056237371 0.013364474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1114.79984824052 -1114.79988937940 -0.000041138876 -1114.79988825035 0.000001129054 -1114.79986531480 0.000022935548 -1114.79986477341 0.000000541385 -1114.79986566329 -0.000000889882 -1114.79986583694 -0.000000173649 -1114.79986584862 -0.000000011681 -1114.79986584933 -0.000000000704 -1114.79986584941 -0.000000000081 -1114.79986584941 -0.000000000001 -1114.79986585 11 1.109914101090e+03 -6.317574156996e+03 2.238447728203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327124. IVT= 209624 IEndB= 209624 NGot= 4160749568 MDV= 3668328945 LenX= 3668328945 LenY= 3668266004 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801567 -18.782499 -18.782390 -18.775264 -18.745882 -14.067278 -14.032896 -13.995634 -13.987996 -13.980780 -10.023430 -10.003461 -9.984340 -9.981817 -9.980923 -9.971432 -9.968941 -9.963822 -9.957471 -9.948143 -9.929626 -9.917933 -0.980503 -0.961995 -0.956005 -0.950596 -0.941514 -0.925808 -0.887183 -0.840085 -0.837786 -0.775758 -0.761533 -0.732228 -0.699770 -0.685937 -0.643821 -0.609976 -0.594624 -0.580656 -0.558020 -0.550220 -0.528366 -0.518914 -0.506318 -0.497982 -0.488081 -0.479633 -0.473474 -0.456548 -0.448152 -0.437990 -0.432918 -0.419926 -0.413046 -0.400032 -0.393155 -0.391167 -0.386701 -0.378382 -0.372680 -0.368044 -0.357012 -0.356763 -0.341224 -0.321413 -0.317498 -0.302271 -0.298590 -0.293481 -0.259553 -0.243659 -0.242255 -0.241584 -0.233835 -0.231830 -0.231308 -0.223144 -0.220856 -0.193160 -0.179960 -0.074815 -0.039684 -0.026087 -0.005129 0.018905 0.022309 0.029360 0.040841 0.051786 0.055410 0.075780 0.087982 0.094462 0.095130 0.100935 0.105169 0.117451 0.124114 0.131291 0.142055 0.143546 0.146115 0.156676 0.163208 0.164241 0.172273 0.176830 0.183500 0.193966 0.199180 0.211163 0.213400 0.218500 0.221799 0.235273 0.241264 0.249866 0.253576 0.260727 0.272922 0.275450 0.279507 0.282631 0.289936 0.294799 0.301008 0.304221 0.310787 0.320340 0.343777 0.344476 0.353412 0.357632 0.361229 0.370231 0.374185 0.374528 0.383283 0.391850 0.395278 0.397424 0.410113 0.414735 0.424888 0.427569 0.435316 0.438814 0.454218 0.465628 0.473390 0.476356 0.488852 0.497315 0.504008 0.531515 0.534043 0.541733 0.547329 0.556244 0.575507 0.583115 0.596534 0.610529 0.626400 0.627207 0.632604 0.657646 0.668913 0.678331 0.696490 0.713190 0.714928 0.732670 0.748107 0.752625 0.765659 0.780153 0.788179 0.814972 0.821617 0.826793 0.836404 0.851659 0.851729 0.864643 0.876074 0.882000 0.901400 0.919570 0.929901 0.933119 0.952768 0.962507 0.976380 0.984740 1.000803 1.022922 1.039575 1.051693 1.060556 1.062183 1.076919 1.100204 1.112923 1.119080 1.149812 1.158848 1.165889 1.193291 1.199272 1.209452 1.228449 1.255244 1.289378 1.307535 1.334097 1.361526 1.383641 1.438189 1.472943 1.503277 1.582913 1.628488 1.667039 1.695296 1.752475 1.780864 22.315339 22.424497 22.491610 22.502811 22.535157 22.561036 22.578961 22.598222 22.607231 22.622091 22.681119 22.777440 31.440587 31.485405 31.490947 31.557269 31.578011 41.456860 41.480760 41.514986 41.551740 41.554804 29.118208 29.117115 29.117890 29.118939 29.117686 22.044010 22.045850 22.044884 22.045841 22.046184 15.957943 15.958799 15.957940 15.956534 15.957425 15.958039 15.953041 15.959004 15.954314 15.956244 15.953118 15.951424 2.272958 2.419796 2.460671 2.572285 2.505084 2.042408 1.878609 2.008479 2.101243 2.119264 1.707527 1.894402 1.748167 1.775271 1.706338 1.672528 1.700969 1.707841 1.660535 1.680675 1.476181 1.562900 1.466979 1.577624 1.487303 1.542905 1.729132 1.452382 1.521281 1.667989 1.639509 1.328909 1.565073 1.477723 1.527505 1.511350 1.537926 1.634471 1.649723 1.465575 1.625427 2.100805 1.462660 1.996191 2.257405 2.118839 1.401046 2.212911 2.201725 1.868136 2.223040 2.066843 2.101115 1.972078 1.509722 2.395501 2.107997 1.906630 1.681055 1.870639 1.778216 1.967436 1.770302 1.453664 1.801009 1.392443 1.865880 1.885486 1.435537 1.896919 1.643410 1.392781 2.034322 1.466887 1.465263 1.863238 1.792213 1.726706 1.810543 2.075022 2.191964 1.808918 1.793680 1.686122 1.796248 1.688087 1.998672 1.543750 2.066234 1.838476 1.732614 2.009206 1.856941 1.697473 1.483430 1.495656 1.812376 1.569052 1.601677 1.693693 1.437046 1.830740 1.389926 1.697374 1.717971 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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-0.064296 -0.073412 -0.629060 -0.628886 -0.106967 -0.139732 -0.242781 -0.038511 -0.335382 0.128656 -0.316724 0.004423 0.184195 0.123452 0.177682 -0.376569 0.287551 0.243154 0.268809 0.253012 0.219276 0.185887 0.235850 0.359731 0.357309 0.346124 0.240700 0.392944 0.317783 0.321844 0.338822 0.00000 2.92749174e+00 -1.78691056e+00 -1.31044338e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4409 -4.5419 -3.3308 9.3322 -107.9619 -113.8016 -137.2783 2.6983 -8.4113 2.7837 11.7187 5.8790 -17.5977 2.6983 -8.4113 2.7837 139.6305 -104.5271 -16.6489 49.7423 25.5291 -22.8092 -13.9858 18.6306 -11.1322 4.3124 -5478.8816 -1857.7525 -720.0837 114.9939 -125.1601 -61.5978 -25.4681 -66.8994 -120.7146 -1406.8192 -1348.3167 -486.4083 -88.1636 10.0297 64.8725 0 -1114.7998658 9.537E-9 1.284E-5 8.7125681,4.3709041,-13.0834722,2.0060948,-6.2535764,2.0696268 C01 [X(C12H15N5O5)] 2.9274917 -1.7869106 -1.3104434 @ 0.000002984 -0.000025608 0.000039148 -0.000013582 0.000024916 -0.000011145 0.000003118 -0.000001487 -0.000019173 -0.000004425 0.000009834 -0.000007943 0.000026808 -0.000000911 0.000002239 -0.000005893 -0.000006541 0.000019999 -0.000006069 -0.000006510 -0.000003321 -0.000002279 -0.000000745 -0.000006860 0.000015267 -0.000002045 0.000003005 0.000006147 0.000000460 0.000007368 -0.000022444 0.000039027 -0.000045066 0.000025075 -0.000043355 0.000013973 -0.000021091 -0.000001611 0.000024302 0.000021583 0.000010858 -0.000021331 0.000006700 -0.000012593 0.000017923 0.000017334 0.000011920 0.000000541 0.000005854 -0.000001783 0.000001818 -0.000002424 -0.000011618 -0.000007790 0.000001537 0.000027240 0.000001164 0.000003366 0.000001293 -0.000004207 -0.000034125 -0.000016876 0.000000930 0.000002298 -0.000001091 0.000002964 -0.000003418 -0.000004736 -0.000001915 -0.000004035 0.000006181 -0.000001334 -0.000000396 0.000002004 -0.000007446 -0.000003406 0.000000189 0.000001547 -0.000004645 0.000001824 -0.000000134 0.000000054 0.000002763 0.000001119 -0.000002144 0.000001015 -0.000002346 0.000005806 -0.000003156 -0.000004547 0.000001781 0.000001314 0.000003446 0.000000544 0.000004253 0.000004041 -0.000000660 0.000001405 -0.000006490 -0.000008191 0.000006239 0.000004587 -0.000004411 -0.000007543 -0.000004420 -0.000002698 -0.000002040 0.000002329 0.000000078 -0.000002484 0.000003027 294.15889999999985 AuxInfo=1/0/N:17,15,22,19,14,18,13,12,20,21,16,11,9,10,8,7,6,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,16.2,21.1/rA:37OOOOO1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s7;s6;s16;s17s18;s8s9s18;s5s10s19;s7s8;s11;s12;s13;s14;s15;s15;s17;s2;s3;s4;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000005153 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H15N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.15889999999985 0 1 AuxInfo=1/0/N:17,15,22,19,14,18,13,12,20,21,16,11,9,10,8,7,6,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,16.2,21.1/rA:37OOOOO1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s7;s6;s16;s17s18;s8s9s18;s5s10s19;s7s8;s11;s12;s13;s14;s15;s15;s17;s2;s3;s4;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2170.inp" -scrdir="/scratch/" chk=000005153-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005153 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 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000323 0.000062 0.144369 0.028446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.691885e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1854.4124542365 250 588 250 81 81 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 37 37 37 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 0 294.15889999999985 AuxInfo=1/0/N:17,15,22,19,14,18,13,12,20,21,16,11,9,10,8,7,6,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,16.2,21.1/rA:37OOOOO1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s7;s6;s16;s17s18;s8s9s18;s5s10s19;s7s8;s11;s12;s13;s14;s15;s15;s17;s2;s3;s4;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.646463 0.000000 3.705629 3.097331 0.000000 3.121913 5.967300 4.208292 0.000000 6.668894 7.276577 8.803488 8.214368 0.000000 2.404163 3.219452 4.822033 5.085947 4.702634 0.000000 4.054781 4.069774 6.487249 7.107649 5.545435 2.455229 0.000000 6.134428 6.117191 8.658071 8.956863 4.671920 4.116141 2.450170 0.000000 6.950736 7.183335 9.419039 9.284500 2.754361 4.749185 4.225307 2.352419 0.000000 5.677000 6.785325 7.510376 6.465974 2.301402 4.327561 6.082061 6.093698 4.741243 0.000000 1.492745 2.441437 3.686375 4.427319 6.127141 1.453944 2.994612 5.165058 6.130198 5.494965 0.000000 2.411097 1.449589 2.426074 4.551959 6.799105 2.538507 4.137958 6.237120 7.071333 5.950362 1.542348 0.000000 2.401582 2.506218 1.463861 3.795711 8.065108 3.704299 5.224814 7.487928 8.416379 6.964956 2.395719 1.536772 0.000000 1.497572 3.731270 2.566321 2.400245 7.742586 3.583301 5.340782 7.504496 8.271660 6.452537 2.445342 2.422063 1.556045 0.000000 2.508573 4.655160 2.921658 1.468200 7.628401 4.213605 6.358730 8.282855 8.654837 5.957271 3.466416 3.249330 2.597276 1.531483 0.000000 3.536878 3.912016 6.049500 6.366015 4.409087 1.407755 1.362055 2.719492 3.695241 4.736585 2.523568 3.659492 4.878930 4.842158 5.587676 0.000000 3.063984 4.088874 5.234687 4.993043 3.730104 1.392590 3.586086 4.628065 4.544465 2.970938 2.554933 3.239767 4.367614 4.052559 4.173317 2.274223 0.000000 4.536015 4.983662 7.018552 7.002686 3.054518 2.290028 2.495135 2.435232 2.460029 3.828939 3.689794 4.680451 5.973555 5.824817 6.285307 1.423530 2.291538 0.000000 4.304607 5.079538 6.585985 6.241150 2.426616 2.288924 3.647092 3.870107 3.260257 2.451249 3.703480 4.480807 5.713224 5.420084 5.532881 2.318179 1.404697 1.456754 0.000000 5.809177 6.018810 8.324960 8.370797 3.297562 3.616794 2.864849 1.381387 1.362081 4.770346 4.918054 5.932364 7.245913 7.153319 7.697718 2.416169 3.727391 1.441056 2.703542 0.000000 5.524842 6.351584 7.625783 6.957331 1.281850 3.721411 5.039815 4.764821 3.379884 1.384317 5.082314 5.716160 6.906487 6.527011 6.353794 3.755485 2.577716 2.624651 1.478280 3.417206 0.000000 5.356830 5.246542 7.817936 8.356845 5.541754 3.610920 1.364784 1.363805 3.593529 6.562597 4.342177 5.443836 6.581286 6.686353 7.657507 2.262232 4.501168 2.739530 4.152969 2.360735 5.345215 0.000000 2.146780 2.525894 4.233539 5.216382 6.684488 2.052679 2.460440 4.859512 6.227916 6.351904 1.105499 2.185615 2.866127 3.099404 4.360466 2.539793 3.388573 3.917421 4.308435 4.916273 5.763759 3.813030 0.000000 2.870218 2.125513 2.545319 4.452542 6.315629 2.697981 4.699581 6.522737 6.989010 5.245593 2.202778 1.111820 2.160982 2.777328 3.054280 3.934429 2.893972 4.662577 4.151243 5.994466 5.189349 5.932285 3.090121 0.000000 2.829024 2.634475 2.128761 4.489770 8.757307 4.172949 5.199085 7.588367 8.798069 7.844138 2.741085 2.162195 1.108856 2.191966 3.500489 5.142567 5.083867 6.389121 6.356860 7.546387 7.653364 6.533010 2.774318 3.064141 0.000000 2.097580 4.519333 3.141611 2.405925 8.640422 4.431249 5.905425 8.136981 9.048004 7.366514 3.231514 3.357750 2.225158 1.104458 2.142822 5.573972 4.995939 6.626237 6.317064 7.893664 7.438717 7.232913 3.625348 3.846696 2.417413 0.000000 3.422263 4.809089 2.425660 2.139885 8.366461 4.997005 7.135469 9.108758 9.477074 6.623162 4.161962 3.541489 2.690939 2.167641 1.110084 6.391260 4.946917 7.103414 6.319027 8.525721 7.092056 8.456772 5.022839 3.251985 3.609942 2.664064 0.000000 2.602830 4.555047 3.362315 2.140539 6.630338 3.679784 6.023787 7.726838 7.856676 4.887039 3.296522 3.139079 3.024801 2.176057 1.111275 5.067325 3.335153 5.564277 4.649293 7.000067 5.349806 7.256267 4.337289 2.645081 4.041689 3.033388 1.803944 0.000000 2.988691 4.263342 4.745105 4.250954 4.273859 2.153527 4.549711 5.716365 5.515660 2.893367 2.832172 3.177588 4.079089 3.639510 3.402487 3.297559 1.088444 3.363190 2.265409 4.788560 3.013112 5.550905 3.855136 2.574675 4.964363 4.630060 4.116061 2.430149 0.000000 4.354154 0.990903 2.827198 6.291250 7.878827 4.074194 5.030874 6.989555 7.948575 7.270276 3.302338 1.997534 2.733294 4.143957 4.902505 4.828135 4.766482 5.803900 5.777660 6.845691 6.945817 6.164661 3.477518 2.369662 2.911389 4.924058 4.831847 4.840440 4.788499 0.000000 4.261611 3.835027 0.989295 4.421856 9.747260 5.653966 7.191501 9.448284 10.313242 8.418318 4.412881 3.276745 2.028868 2.964066 3.351956 6.856393 6.132069 7.892192 7.499655 9.183611 8.557514 8.533704 4.834047 3.519093 2.309002 3.209557 2.725504 4.017415 5.634518 3.523328 0.000000 3.979147 6.668905 4.761330 0.989772 8.379073 5.720415 7.867870 9.588898 9.708264 6.450674 5.208432 5.243105 4.563074 3.278436 2.028923 7.018545 5.411429 7.510224 6.596344 8.893564 7.125081 9.086524 6.074485 4.966145 5.343902 3.365155 2.422424 2.423518 4.548038 6.924088 4.978122 0.000000 6.028222 5.752552 8.394168 9.089051 6.584150 4.524393 2.093360 2.088802 4.440118 7.655434 5.034032 6.098737 7.134091 7.314197 8.412278 3.257310 5.526952 3.833479 5.244334 3.331060 6.434055 1.094251 4.313689 6.710516 6.926390 7.757435 9.191145 8.109292 6.552186 6.653558 9.038014 9.873279 0.000000 7.026998 7.379554 9.397082 9.091533 1.792623 4.851961 4.834957 3.287920 1.036219 3.947356 6.293353 7.144847 8.487574 8.278167 8.477633 4.044482 4.346225 2.649977 2.957436 2.066487 2.649151 4.422219 6.564931 6.906058 8.989646 9.108370 9.276089 7.592641 5.196544 8.086851 10.320503 9.417629 5.349894 0.000000 7.812713 7.932677 10.304089 10.229851 3.603624 5.629398 4.757435 2.510089 1.018588 5.702651 6.961137 7.923682 9.272702 9.163351 9.614080 4.463799 5.530217 3.363989 4.271872 2.047972 4.359925 3.867702 6.948266 7.901749 9.585654 9.905035 10.443521 8.842818 6.519833 8.704086 11.185599 10.677127 4.519969 1.811196 0.000000 5.029582 6.404835 6.767211 5.513716 3.232993 4.058024 6.102798 6.497274 5.443948 1.016764 5.031747 5.413863 6.272846 5.665585 5.038633 4.748069 2.679923 4.113617 2.669265 5.255784 2.117554 6.773308 5.982016 4.671616 7.202638 6.564207 5.693315 3.964858 2.266982 6.856933 7.639973 5.456922 7.853831 4.754194 6.437711 0.000000 6.662586 7.736996 8.392109 7.229352 2.491302 5.339865 7.012225 6.803394 5.181960 1.019051 6.511673 6.922445 7.921087 7.392080 6.790765 5.682996 3.987522 4.667616 3.370761 5.440438 2.063279 7.396345 7.369200 6.166393 8.826369 8.295456 7.409359 5.709526 3.866858 8.178190 9.296262 7.110383 8.486014 4.268232 6.071537 1.756134 0.000000 C12H15N5O5 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 0 294.15889999999985 AuxInfo=1/0/N:17,15,22,19,14,18,13,12,20,21,16,11,9,10,8,7,6,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,9.3,10.3,11.3,15.2,16.2,21.1/rA:37OOOOO1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s7;s6;s16;s17s18;s8s9s18;s5s10s19;s7s8;s11;s12;s13;s14;s15;s15;s17;s2;s3;s4;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4380484 0.1720964 0.1408225 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= 13203 NPrTT= 68403 LenC2= 11383 LenP2D= 36293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.19D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1114.43917743876 -1114.53822521589 -0.099047777124 -1114.60304693081 -0.064821714920 -1113.90411672808 0.698930202731 -1114.74495016668 -0.840833438599 -1114.79546156286 -0.050511396189 -1114.79954542991 -0.004083867042 -1114.79984979910 -0.000304369194 -1114.79993833115 -0.000088532045 -1114.79995367720 -0.000015346056 -1114.79988491930 0.000068757898 -1114.79988469404 0.000000225265 -1114.79988521044 -0.000000516406 -1114.79988547602 -0.000000265576 -1114.79988554444 -0.000000068417 -1114.79988554678 -0.000000002344 -1114.79988554681 -0.000000000034 -1114.79988554686 -0.000000000046 -1114.79988554685 0.000000000009 -1114.79988555 19 1.109913933490e+03 -6.317573825833e+03 2.238447552559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327536. IVT= 210036 IEndB= 210036 NGot= 4160749568 MDV= 3668328533 LenX= 3668328533 LenY= 3668265592 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128538. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 5.95D+02 1.48D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 3.56D+02 2.53D+00. 111 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.28D+00 1.02D-01. 111 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 9.65D-04 3.69D-03. 92 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.86D-07 3.85D-05. 15 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.70D-11 3.46D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 3.76D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 553 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.709 4.657 202.191 -0.819 14.477 109.814 487.353 -10.653 374.660 -11.106 44.926 184.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2507.700S 2017-04-14T06:54:40.000+02:00 -18.80156 -18.78249 -18.78239 -18.77526 -18.74588 -14.06729 -14.03290 -13.99564 -13.98800 -13.98079 -10.02343 -10.00347 -9.98434 -9.98182 -9.98093 -9.97143 -9.96894 -9.96382 -9.95748 -9.94815 -9.92963 -9.91793 -0.98050 -0.96199 -0.95600 -0.95060 -0.94151 -0.92581 -0.88719 -0.84009 -0.83779 -0.77576 -0.76153 -0.73223 -0.69977 -0.68594 -0.64382 -0.60998 -0.59463 -0.58066 -0.55802 -0.55022 -0.52837 -0.51892 -0.50632 -0.49798 -0.48808 -0.47963 -0.47348 -0.45655 -0.44815 -0.43799 -0.43292 -0.41993 -0.41304 -0.40003 -0.39316 -0.39117 -0.38670 -0.37838 -0.37268 -0.36805 -0.35701 -0.35676 -0.34123 -0.32141 -0.31750 -0.30227 -0.29859 -0.29348 -0.25955 -0.24366 -0.24225 -0.24158 -0.23384 -0.23183 -0.23131 -0.22314 -0.22085 -0.19316 -0.17996 -0.07482 -0.03968 -0.02609 -0.00512 0.01890 0.02230 0.02936 0.04084 0.05179 0.05542 0.07578 0.08798 0.09446 0.09513 0.10093 0.10517 0.11745 0.12411 0.13129 0.14205 0.14355 0.14611 0.15668 0.16320 0.16422 0.17227 0.17683 0.18349 0.19397 0.19917 0.21115 0.21339 0.21849 0.22180 0.23527 0.24126 0.24985 0.25358 0.26074 0.27292 0.27542 0.27948 0.28263 0.28991 0.29481 0.30103 0.30422 0.31079 0.32031 0.34380 0.34446 0.35341 0.35763 0.36125 0.37023 0.37419 0.37453 0.38328 0.39183 0.39527 0.39738 0.41011 0.41476 0.42490 0.42758 0.43530 0.43881 0.45419 0.46562 0.47339 0.47637 0.48885 0.49732 0.50401 0.53152 0.53404 0.54171 0.54732 0.55624 0.57550 0.58312 0.59654 0.61051 0.62639 0.62721 0.63260 0.65762 0.66890 0.67831 0.69649 0.71319 0.71493 0.73267 0.74811 0.75262 0.76565 0.78015 0.78816 0.81498 0.82161 0.82677 0.83641 0.85165 0.85174 0.86464 0.87606 0.88199 0.90139 0.91956 0.92990 0.93311 0.95276 0.96251 0.97637 0.98473 1.00079 1.02292 1.03958 1.05168 1.06055 1.06217 1.07693 1.10019 1.11292 1.11908 1.14982 1.15882 1.16586 1.19328 1.19926 1.20944 1.22844 1.25522 1.28938 1.30756 1.33409 1.36152 1.38363 1.43817 1.47291 1.50326 1.58289 1.62850 1.66704 1.69529 1.75247 1.78087 22.31534 22.42449 22.49160 22.50281 22.53516 22.56103 22.57896 22.59822 22.60723 22.62209 22.68111 22.77744 31.44059 31.48540 31.49094 31.55726 31.57800 41.45686 41.48076 41.51498 41.55174 41.55481 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 O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.241630 -0.422399 -0.446378 -0.442413 -0.332444 -0.149767 -0.064231 -0.073343 -0.629069 -0.628865 -0.106899 -0.139960 -0.242684 -0.038409 -0.335426 0.128594 -0.316625 0.004503 0.184185 0.123407 0.177601 -0.376638 0.287530 0.243260 0.268828 0.252985 0.219271 0.185889 0.235859 0.359732 0.357305 0.346119 0.240707 0.392952 0.317787 0.321841 0.338826 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 O O O O O N N N N N C C C C C C C C C C C C -0.241630 -0.062666 -0.089073 -0.096294 -0.332444 -0.149767 -0.064231 -0.073343 0.081670 0.031801 0.180631 0.103300 0.026144 0.214576 0.069734 0.128594 -0.080766 0.004503 0.184185 0.123407 0.177601 -0.135931 0.00000 2.92230960e+00 1.89524017e+00 1.16116353e+00 2.50709073e+02 4.65743372e+00 2.02190686e+02 -8.19207042e-01 1.44774662e+01 1.09813563e+02 -3.2518 -1.3799 -0.0005 -0.0004 0.0005 5.4128 12.6268 28.8920 37.7764 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 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 12.2934 28.7685 37.7413 46.4209 51.0165 74.9643 103.7492 107.1391 169.7595 185.4302 200.0505 203.9031 225.3545 242.3203 248.8727 258.3636 298.5450 310.8315 318.5995 337.5829 349.1338 361.0836 385.6448 393.6256 444.3469 461.6442 478.4422 504.1098 530.1390 543.4659 558.2287 573.8262 576.5535 599.9007 619.1607 630.7584 668.1670 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