Gaussian 09 GINC-KIMIK2154 CBGUSER 000152215 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.16319999999996 0 1 AuxInfo=1/0/N:12,15,16,13,14,8,3,6,5,11,4,9,7,10,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3/rA:32NNCC3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1;s4;s4s6;s7;s2s9;s2s7;s1;s9;s10;s13;s14s15;s3;s3;s5;s5;s6;s6;s8;s11;s12;s12;s12;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22922.inp" -scrdir="/scratch/" chk=000152215.chk nprocshared=12 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 000152215 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 5 6 12 10 11 28 4 5 17 18 7 8 19 20 8 21 22 9 11 23 10 13 14 24 25 26 27 15 29 16 30 16 31 32 1.4667 1.4719 1.4614 1.3768 1.3691 1.0106 1.5119 1.537 1.0973 1.0981 1.4404 1.3452 1.0985 1.097 1.5043 1.0966 1.0979 1.421 1.374 1.087 1.3966 1.409 1.3994 1.0816 1.096 1.0957 1.0955 1.3997 1.0863 1.3977 1.0848 1.3936 1.0867 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 10 10 11 4 4 4 5 5 17 3 3 7 1 1 1 3 3 19 1 1 1 8 8 21 4 4 9 4 4 6 7 7 10 2 2 9 2 2 7 1 1 1 25 25 26 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 12 12 11 28 28 5 17 18 17 18 18 7 8 8 3 19 20 19 20 20 8 21 22 21 22 22 9 11 11 6 23 23 10 13 13 9 14 14 7 24 24 25 26 27 26 27 27 15 29 29 16 30 30 16 31 31 15 32 32 110.7319 111.1293 110.7 110.1726 124.8684 124.9589 112.7247 110.5588 108.6616 108.1094 109.445 107.19 115.4602 120.3033 124.197 109.9944 110.9576 110.4358 110.0835 108.0821 107.2082 113.904 108.5117 111.0622 108.0002 107.7164 107.4148 127.8099 124.2588 107.9313 122.5297 120.3335 117.1325 106.9618 134.2669 118.7713 107.1122 130.2219 122.6659 107.822 120.3101 131.868 112.2348 110.5416 110.5159 108.3765 108.3023 106.6744 119.1936 120.9668 119.8396 117.5474 121.4689 120.9837 120.781 119.5238 119.6952 121.0409 119.4054 119.5537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 11 11 28 28 10 10 28 28 5 5 17 17 18 18 4 4 4 17 17 17 18 18 18 3 3 8 8 3 3 7 7 1 1 21 21 22 22 4 4 11 11 4 4 9 9 7 7 13 13 7 7 10 10 2 2 9 9 9 9 29 29 10 10 30 30 13 13 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 19 20 3 19 20 8 21 22 8 21 22 25 26 27 25 26 27 9 14 9 14 7 24 7 24 7 8 7 8 7 8 1 19 20 1 19 20 1 19 20 9 11 9 11 6 23 6 23 4 23 4 23 4 23 10 13 10 13 2 24 2 24 2 14 2 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 63.3095 -58.7409 -177.4781 -173.2229 64.7267 -54.0106 -46.3734 -166.6952 75.4549 -170.088 69.5902 -48.2597 -60.6191 178.2568 60.3922 62.8667 -58.2574 -176.122 -0.0201 179.9743 179.9791 -0.0265 -0.0126 179.9798 179.9882 -0.0194 -162.6557 15.1551 -41.5248 136.286 75.8512 -106.338 -47.1451 75.4227 -167.7861 -169.6609 -47.0932 69.6981 73.9025 -163.5298 -46.7385 87.6658 -92.2911 -90.0489 89.9941 1.6077 -177.6137 179.2178 -0.0036 13.7447 -167.0104 134.3534 -46.4017 -109.9151 69.3299 179.9856 0.0016 -0.0518 179.9643 -179.996 0.0128 0.0397 -179.9515 0.0436 -179.9513 -179.9695 0.0356 179.9348 -0.0435 -0.0477 179.974 -179.999 -0.0022 -0.0054 179.9914 0.0311 -179.9821 -179.9903 -0.0035 -0.0125 179.9915 179.9907 -0.0053 -0.0005 179.9955 -179.9872 0.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7518 LenP2D= 25190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.07D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00585 0.00830 0.01002 0.01094 0.01372 0.01509 0.01786 0.01918 0.01980 0.02039 0.02050 0.02089 0.02101 0.02108 0.02130 0.02141 0.02148 0.02294 0.02436 0.03474 0.03873 0.04443 0.04737 0.05484 0.06048 0.06670 0.07067 0.07509 0.08355 0.09025 0.09259 0.10058 0.10244 0.12213 0.15419 0.15910 0.15987 0.15994 0.15995 0.16000 0.16006 0.16027 0.16079 0.16163 0.16210 0.17849 0.19792 0.21930 0.22463 0.22685 0.23264 0.24343 0.24755 0.26360 0.27618 0.28023 0.30713 0.31163 0.33319 0.33828 0.33877 0.33958 0.34019 0.34064 0.34114 0.34173 0.34261 0.34379 0.34796 0.35164 0.35184 0.35253 0.35400 0.35424 0.35954 0.36828 0.39024 0.39712 0.40978 0.42110 0.44756 0.45410 0.45871 0.45944 0.46237 0.47661 0.50073 0.51169 0.54956 RFO step: Lambda=-1.52026047D-07. 1 2 3 0.00155892 0.00000100 0.00000000 0.00000063 0.00000026 0.00000026 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 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 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 2.79713 2.79514 2.78233 2.64569 2.64556 1.92245 2.88358 2.90970 2.08969 2.09372 2.79748 2.58014 2.12094 2.09011 2.85920 2.09777 2.12927 2.76318 2.64521 2.07532 2.72515 2.68753 2.66884 2.05686 2.11855 2.08926 2.08762 2.66102 2.06897 2.66268 2.07112 2.69526 2.07065 2.07062 1.95153 1.97891 1.95478 1.90610 2.18803 2.18875 1.94698 1.93361 1.90121 1.91487 1.90907 1.85569 2.07491 2.08641 2.12065 1.92226 1.94779 1.89016 1.90953 1.92036 1.87304 1.96954 1.89152 1.94523 1.91322 1.89365 1.84660 2.25363 2.17639 1.85317 2.16423 2.08994 2.02882 1.87363 2.34614 2.06246 1.87162 2.26735 2.14410 1.92026 2.11953 2.24242 1.98006 1.91395 1.91631 1.88020 1.88629 1.88435 2.08294 2.10882 2.09132 2.05020 2.12220 2.11077 2.11589 2.08769 2.07960 2.11048 2.08696 2.08572 1.11780 -1.00670 -3.06466 -2.93513 1.22356 -0.83441 -0.75007 -2.87227 1.38579 -2.99318 1.16781 -0.85731 -1.11060 3.06960 1.00189 1.11797 -0.98502 -3.05273 -0.00038 3.12484 3.11573 -0.04223 0.00071 3.09871 -3.11539 -0.01739 -2.87470 0.31903 -0.73597 2.45776 1.29938 -1.79008 -0.87543 1.27164 -2.95786 -3.02487 -0.87780 1.17589 1.22909 -2.90703 -0.85334 0.81484 -2.32409 -2.37996 0.76430 0.02834 -3.09171 -3.05970 0.10343 0.17892 -2.98353 2.28880 -0.87364 -1.98561 1.13513 -3.13883 0.05228 0.00048 -3.09160 3.13871 0.04463 -0.00073 -3.09480 -0.00006 -3.12671 3.10142 -0.02522 3.11164 -0.01341 0.02366 -3.10139 -3.11472 0.02080 0.00826 -3.13940 -0.00652 3.13998 3.11869 -0.01798 0.00996 -3.14028 -3.12560 0.00734 -0.01101 3.13923 3.12570 -0.00725 0.00003 0.00001 0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00007 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00005 0.00005 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00007 -0.00003 0.00011 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00006 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00003 0.00005 0.00003 0.00004 0.00001 0.00000 -0.00009 -0.00004 0.00008 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00005 -0.00003 -0.00005 0.00001 0.00001 -0.00006 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00005 0.00002 0.00001 0.00005 0.00000 0.00000 -0.00001 0.00004 0.00006 0.00000 0.00004 -0.00004 -0.00015 0.00000 -0.00005 0.00011 0.00008 0.00001 -0.00003 0.00011 -0.00008 0.00003 -0.00005 0.00000 -0.00004 0.00008 -0.00002 0.00002 0.00010 -0.00006 0.00002 0.00002 -0.00010 -0.00020 0.00013 0.00007 -0.00005 0.00003 0.00001 -0.00004 -0.00004 0.00008 0.00000 0.00004 -0.00004 -0.00004 0.00009 -0.00003 -0.00002 -0.00003 0.00005 -0.00004 -0.00002 0.00007 -0.00003 -0.00009 0.00012 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00009 0.00015 0.00012 0.00018 0.00024 0.00022 0.00012 0.00021 0.00013 0.00003 0.00013 -0.00011 -0.00003 -0.00012 -0.00005 0.00004 -0.00006 0.00033 0.00025 0.00031 0.00023 -0.00054 -0.00011 -0.00053 -0.00010 0.00024 0.00030 0.00028 0.00034 0.00026 0.00032 -0.00025 -0.00033 -0.00033 -0.00023 -0.00031 -0.00031 -0.00035 -0.00042 -0.00043 0.00081 0.00104 0.00076 0.00099 -0.00013 -0.00004 -0.00007 0.00002 -0.00013 -0.00022 0.00001 -0.00007 -0.00009 -0.00017 -0.00011 -0.00010 -0.00031 -0.00029 0.00033 -0.00014 0.00052 0.00005 -0.00001 0.00006 -0.00003 0.00005 -0.00008 -0.00014 -0.00006 -0.00011 0.00010 0.00002 0.00001 -0.00007 0.00002 0.00003 0.00007 0.00008 -0.00005 -0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 0.00002 0.00017 0.00008 0.00012 -0.00003 0.00003 0.00000 0.00012 0.00006 -0.00008 0.00000 0.00003 0.00001 -0.00010 -0.00001 0.00004 -0.00005 -0.00012 0.00003 0.00010 -0.00001 -0.00007 0.00009 0.00005 -0.00001 -0.00006 0.00002 0.00002 0.00002 -0.00007 -0.00003 -0.00001 -0.00006 0.00000 0.00001 0.00006 -0.00012 -0.00005 0.00002 -0.00008 0.00001 0.00018 -0.00020 0.00014 0.00003 -0.00021 0.00004 -0.00022 -0.00023 0.00048 -0.00018 -0.00003 0.00007 0.00025 -0.00019 0.00009 0.00005 -0.00014 -0.00003 0.00002 -0.00012 0.00024 -0.00014 0.00025 -0.00012 0.00013 -0.00014 0.00001 0.00011 -0.00013 0.00002 -0.00004 0.00006 -0.00002 0.00002 -0.00016 0.00015 0.00004 0.00006 -0.00002 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0.00000 0.00004 0.00001 -0.00007 0.00003 0.00003 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00008 0.00000 0.00002 -0.00004 -0.00003 0.00003 -0.00020 0.00010 0.00014 -0.00012 0.00005 -0.00025 -0.00012 0.00040 -0.00015 -0.00009 0.00007 0.00021 -0.00011 0.00007 0.00006 -0.00004 -0.00009 0.00004 -0.00010 0.00014 -0.00034 0.00038 -0.00004 0.00008 -0.00011 0.00002 0.00007 -0.00017 0.00010 -0.00003 0.00010 -0.00007 -0.00002 -0.00007 0.00012 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00011 -0.00006 0.00000 0.00006 0.00000 0.00004 -0.00003 -0.00003 0.00002 0.00000 0.00005 -0.00005 0.00000 -0.00008 -0.00019 -0.00026 -0.00011 -0.00021 -0.00029 0.00047 0.00041 0.00031 0.00054 0.00048 0.00039 0.00045 0.00039 0.00049 0.00044 0.00038 0.00049 0.00100 0.00057 -0.00123 -0.00166 -0.00123 -0.00044 0.00100 0.00179 0.00106 0.00058 0.00113 0.00064 0.00113 0.00065 -0.00048 -0.00055 -0.00041 -0.00036 -0.00042 -0.00028 -0.00043 -0.00049 -0.00035 0.00141 0.00172 0.00188 0.00219 -0.00008 -0.00003 -0.00056 -0.00051 -0.00044 -0.00049 -0.00043 -0.00048 -0.00030 -0.00035 -0.00003 -0.00031 -0.00030 -0.00057 0.00067 -0.00018 0.00093 0.00008 -0.00042 -0.00004 -0.00021 0.00018 0.00025 0.00023 -0.00005 -0.00007 0.00032 0.00021 -0.00017 -0.00027 -0.00008 -0.00002 -0.00006 0.00000 0.00003 -0.00005 0.00014 0.00005 0.00009 0.00017 0.00004 0.00012 2.79732 2.79527 2.78247 2.64570 2.64560 1.92245 2.88361 2.90973 2.08969 2.09374 2.79753 2.58015 2.12087 2.09010 2.85923 2.09774 2.12920 2.76318 2.64525 2.07533 2.72508 2.68756 2.66887 2.05686 2.11852 2.08928 2.08764 2.66102 2.06895 2.66267 2.07112 2.69525 2.07066 2.07063 1.95157 1.97883 1.95479 1.90612 2.18798 2.18872 1.94701 1.93342 1.90131 1.91501 1.90894 1.85573 2.07466 2.08629 2.12105 1.92211 1.94770 1.89023 1.90974 1.92025 1.87311 1.96960 1.89147 1.94514 1.91325 1.89355 1.84674 2.25329 2.17677 1.85312 2.16431 2.08984 2.02885 1.87371 2.34597 2.06257 1.87158 2.26745 2.14403 1.92024 2.11946 2.24254 1.98008 1.91398 1.91634 1.88022 1.88629 1.88423 2.08288 2.10881 2.09138 2.05019 2.12224 2.11073 2.11586 2.08771 2.07960 2.11053 2.08691 2.08571 1.11772 -1.00689 -3.06493 -2.93524 1.22334 -0.83470 -0.74961 -2.87186 1.38611 -2.99264 1.16829 -0.85692 -1.11015 3.06998 1.00238 1.11841 -0.98464 -3.05224 0.00062 3.12541 3.11450 -0.04389 -0.00052 3.09827 -3.11439 -0.01560 -2.87364 0.31961 -0.73484 2.45841 1.30051 -1.78943 -0.87592 1.27109 -2.95827 -3.02523 -0.87823 1.17560 1.22866 -2.90752 -0.85369 0.81624 -2.32237 -2.37807 0.76650 0.02826 -3.09174 -3.06026 0.10292 0.17848 -2.98402 2.28837 -0.87412 -1.98591 1.13479 -3.13886 0.05197 0.00018 -3.09217 3.13938 0.04446 0.00020 -3.09473 -0.00049 -3.12675 3.10121 -0.02505 3.11189 -0.01318 0.02361 -3.10146 -3.11440 0.02102 0.00809 -3.13967 -0.00660 3.13996 3.11864 -0.01799 0.00999 -3.14033 -3.12547 0.00739 -0.01092 3.13941 3.12573 -0.00713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000018 0.006306 0.001559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.329609e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 5 6 12 10 11 28 4 5 17 18 7 8 19 20 8 21 22 9 11 23 10 13 14 24 25 26 27 15 29 16 30 16 31 32 1.4802 1.4791 1.4723 1.4 1.4 1.0173 1.5259 1.5397 1.1058 1.108 1.4804 1.3654 1.1224 1.106 1.513 1.1101 1.1268 1.4622 1.3998 1.0982 1.4421 1.4222 1.4123 1.0884 1.1211 1.1056 1.1047 1.4081 1.0949 1.409 1.096 1.4263 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 10 10 11 4 4 4 5 5 17 3 3 7 1 1 1 3 3 19 1 1 1 8 8 21 4 4 9 4 4 6 7 7 10 2 2 9 2 2 7 1 1 1 25 25 26 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 12 12 11 28 28 5 17 18 17 18 18 7 8 8 3 19 20 19 20 20 8 21 22 21 22 22 9 11 11 6 23 23 10 13 13 9 14 14 7 24 24 25 26 27 26 27 27 15 29 29 16 30 30 16 31 31 15 32 32 111.8144 113.3834 112.0008 109.2117 125.3647 125.4061 111.5538 110.7878 108.9315 109.714 109.3815 106.3229 118.8838 119.5424 121.5043 110.1373 111.5999 108.2982 109.4082 110.0283 107.3173 112.8464 108.3759 111.4535 109.6192 108.498 105.8024 129.1236 124.6977 106.1786 124.0013 119.7449 116.2431 107.3512 134.4241 118.1704 107.2358 129.9098 122.8477 110.0227 121.4403 128.4812 113.4489 109.6612 109.7967 107.7275 108.0762 107.965 119.3434 120.8263 119.8235 117.4676 121.5933 120.9381 121.2316 119.6157 119.1522 120.9215 119.5739 119.5027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 11 11 28 28 10 10 28 28 5 5 17 17 18 18 4 4 4 17 17 17 18 18 18 3 3 8 8 3 3 7 7 1 1 21 21 22 22 4 4 11 11 4 4 9 9 7 7 13 13 7 7 10 10 2 2 9 9 9 9 29 29 10 10 30 30 13 13 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 19 20 3 19 20 8 21 22 8 21 22 25 26 27 25 26 27 9 14 9 14 7 24 7 24 7 8 7 8 7 8 1 19 20 1 19 20 1 19 20 9 11 9 11 6 23 6 23 4 23 4 23 4 23 10 13 10 13 2 24 2 24 2 14 2 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 64.0451 -57.6799 -175.5924 -168.1704 70.1045 -47.8079 -42.976 -164.569 79.4001 -171.4964 66.9106 -49.1203 -63.6329 175.8749 57.404 64.0547 -56.4376 -174.9085 -0.0219 179.0401 178.5183 -2.4197 0.0407 177.5429 -178.4987 -0.9965 -164.708 18.2793 -42.1679 140.8194 74.4488 -102.564 -50.1587 72.8594 -169.4729 -173.3125 -50.2943 67.3733 70.4214 -166.5605 -48.8928 46.6868 -133.1604 -136.3615 43.7914 1.624 -177.1419 -175.3081 5.926 10.2511 -170.9435 131.1385 -50.0561 -113.7671 65.0382 -179.8416 2.9953 0.0275 -177.1356 179.8348 2.5574 -0.0417 -177.3192 -0.0037 -179.1473 177.6983 -1.4453 178.2838 -0.7683 1.3557 -177.6964 -178.4605 1.1919 0.4731 -179.8745 -0.3737 179.9078 178.688 -1.0304 0.5708 -179.9248 -179.084 0.4204 -0.6306 179.8647 179.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:12,15,16,13,14,8,3,6,5,11,4,9,7,10,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3/rA:32NNCC3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1;s4;s4s6;s7;s2s9;s2s7;s1;s9;s10;s13;s14s15;s3;s3;s5;s5;s6;s6;s8;s11;s12;s12;s12;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.370328 0.000000 2.460774 4.466741 0.000000 2.847441 3.605463 1.511901 0.000000 1.466700 5.929443 1.537050 2.538465 0.000000 1.471915 5.934111 2.917507 2.499823 2.417890 0.000000 4.279059 2.216668 2.496585 1.440397 3.827023 3.851431 0.000000 2.494793 4.487986 2.479520 1.345243 2.816626 1.504331 2.462221 0.000000 5.328833 2.231028 3.430666 2.569768 4.670350 4.823144 1.421035 3.451225 0.000000 6.507317 1.376793 4.515562 3.670400 5.891221 6.003730 2.264435 4.555322 1.396565 0.000000 5.112862 1.369074 3.387957 2.488115 4.809506 4.741738 1.373976 3.368654 2.260395 2.251657 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AuxInfo=1/0/N:12,15,16,13,14,8,3,6,5,11,4,9,7,10,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3/rA:32NNCC3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1;s4;s4s6;s7;s2s9;s2s7;s1;s9;s10;s13;s14s15;s3;s3;s5;s5;s6;s6;s8;s11;s12;s12;s12;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.497486 0.000000 2.476086 4.790758 0.000000 2.868790 3.717743 1.525922 0.000000 1.480175 6.170263 1.539749 2.534874 0.000000 1.479125 5.907325 2.964966 2.542417 2.450687 0.000000 4.337037 2.293745 2.588857 1.480362 3.897359 3.902892 0.000000 2.492965 4.419930 2.499432 1.365353 2.806321 1.513024 2.483563 0.000000 5.430341 2.288272 3.294339 2.657298 4.660491 5.136676 1.462210 3.777005 0.000000 6.641002 1.400039 4.593727 3.789933 6.009330 6.214018 2.339953 4.752260 1.442086 0.000000 5.201169 1.399972 3.781407 2.551479 5.051007 4.569530 1.399785 3.112798 2.288679 2.282532 0.000000 1.472344 7.959001 3.804273 4.315501 2.467507 2.446894 5.792328 3.798342 6.844105 8.089247 6.650801 0.000000 5.815088 3.619730 3.549193 3.394852 4.744436 5.725419 2.659292 4.560415 1.422180 2.457367 3.698084 7.111271 0.000000 7.915261 2.547905 5.738134 5.094738 7.147124 7.541278 3.695802 6.096777 2.506704 1.412291 3.666111 9.343040 2.880477 0.000000 7.213086 4.173380 4.910339 4.777968 6.094383 7.121649 3.872019 5.923668 2.442999 2.793536 4.655006 8.489123 1.408150 2.466777 0.000000 8.144420 3.763598 5.846831 5.477059 7.162649 7.917587 4.274939 6.575424 2.844681 2.411566 4.645140 9.501401 2.469785 1.409029 1.426271 0.000000 3.428757 4.843460 1.105816 2.179222 2.177698 3.915634 2.774451 3.331664 2.950139 4.327515 4.100775 4.629733 2.792035 5.274260 4.071249 5.146947 0.000000 2.809292 4.905136 1.107951 2.157084 2.175006 3.493088 2.968574 3.097954 3.714158 4.836077 3.912544 4.084583 4.107624 5.981190 5.381262 6.189810 1.771741 0.000000 2.161874 6.453810 2.186093 2.892469 1.122351 2.722231 4.168159 3.053316 4.752594 6.156195 5.415128 2.845066 4.628703 7.208911 5.928509 7.091874 2.453732 3.092774 0.000000 2.107661 6.970225 2.181894 3.484256 1.106037 3.393292 4.747005 3.868734 5.378627 6.732972 5.907433 2.615244 5.310124 7.795358 6.578857 7.707869 2.565628 2.443546 1.794995 0.000000 2.110774 6.306113 3.835315 3.309165 3.383695 1.110090 4.535533 2.156257 5.889318 6.821828 4.920640 2.740969 6.634605 8.198133 8.023505 8.712433 4.863434 4.139856 3.780676 4.199812 0.000000 2.162525 6.506342 3.644206 3.214974 2.901335 1.126760 4.506446 2.154207 5.599603 6.714427 5.241909 2.656449 6.037587 7.976672 7.393508 8.256711 4.421265 4.367210 2.734229 3.833167 1.784132 0.000000 3.478511 4.175528 3.505641 2.134980 3.886412 2.228182 2.703870 1.098214 3.982989 4.702561 2.925560 4.664826 4.924947 6.041111 6.193218 6.668374 4.236579 4.065435 4.013634 4.960226 2.522783 2.602881 0.000000 5.182499 2.175839 4.220845 2.942853 5.334338 4.437714 2.245047 3.114872 3.355773 3.310683 1.088443 6.573735 4.748130 4.649600 5.742034 5.704568 4.764790 4.230879 5.799764 6.203589 4.539842 5.186526 2.766832 0.000000 2.176765 8.408541 4.276348 4.726972 2.818169 2.796062 6.194381 4.145911 7.142701 8.440312 7.141153 1.121088 7.272025 9.641771 8.615777 9.701327 4.951619 4.780050 2.742207 3.020823 3.237283 2.532879 4.934649 7.143825 0.000000 2.117900 8.344204 4.579460 4.863561 3.415405 2.671797 6.305391 4.125408 7.490938 8.641366 6.979069 1.105589 7.912713 9.956038 9.311415 10.237976 5.510756 4.747940 3.844165 3.628167 2.498698 2.913638 4.832342 6.730871 1.798325 0.000000 2.118951 8.502667 4.050548 4.877465 2.707180 3.400561 6.322201 4.606683 7.281166 8.556879 7.236203 1.104719 7.445028 9.764316 8.785125 9.846658 4.774632 4.147068 3.217059 2.380206 3.703303 3.707082 5.559492 7.207296 1.801611 1.787780 0.000000 7.350234 1.017315 5.743736 4.643466 7.116744 6.699560 3.269822 5.227680 3.272232 2.154931 2.155258 8.803767 4.546107 2.906309 4.926795 4.271358 5.834648 5.777683 7.432698 7.914655 6.985952 7.313946 4.860854 2.559093 9.287060 9.114206 9.362821 0.000000 5.240212 4.482041 3.067951 3.248684 4.024352 5.308876 3.008547 4.369905 2.194791 3.462021 4.275824 6.421891 1.094854 3.974886 2.171423 3.457398 2.162477 3.782040 3.779462 4.516329 6.310273 5.533711 4.909299 5.241051 6.496904 7.308235 6.702621 5.458874 0.000000 8.831873 2.888191 6.711704 5.984544 8.144445 8.390099 4.531112 6.910476 3.502403 2.194896 4.209302 10.278290 3.976434 1.095991 3.464119 2.185046 6.310294 6.882851 8.243154 8.806552 8.966275 8.848940 6.744808 5.063347 10.610098 10.834875 10.720294 2.857103 5.070744 0.000000 7.726623 5.267966 5.456078 5.529769 6.486885 7.744787 4.805075 6.666584 3.436648 3.889081 5.697211 8.904593 2.169918 3.448817 1.095742 2.181169 4.492531 5.969870 6.211645 6.859272 8.712575 7.933125 7.009967 6.779163 8.945821 9.801413 9.131950 6.017741 2.494207 4.356563 0.000000 9.205045 4.694228 6.884264 6.566750 8.177462 8.996635 5.368887 7.661878 3.940185 3.410735 5.681221 10.543787 3.453140 2.170242 2.184973 1.095724 6.126703 7.210296 8.069633 8.676380 9.802407 9.306138 7.735773 6.721388 10.716980 11.303562 10.863092 5.062587 4.348328 2.513324 2.499659 0.000000 1.3777228 0.2662113 0.2316323 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7470 LenP2D= 24918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.40D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -651.392946896514 -651.468421993588 -0.075475097074 -651.614920321019 -0.146498327431 -651.258161601300 0.356758719719 -651.626598271825 -0.368436670524 -651.666796999943 -0.040198728118 -651.667087186471 -0.000290186529 -651.667113658035 -0.000026471563 -651.667119462337 -0.000005804303 -651.667215289195 -0.000095826857 -651.667215441371 -0.000000152176 -651.667215596407 -0.000000155036 -651.667215747667 -0.000000151260 -651.667215756887 -0.000000009220 -651.667215757583 -0.000000000696 -651.667215757666 -0.000000000083 -651.667215757643 0.000000000023 -651.667215758 17 6.493520935071e+02 -3.586569837320e+03 1.249734143369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175379750. IVT= 132662 IEndB= 132662 NGot= 2818572288 MDV= 2646786971 LenX= 2646786971 LenY= 2646749666 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65144569e-01 -4.49275221e-01 -4.34487144e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001095065 -0.004075617 -0.001474573 0.027768894 -0.021523802 -0.002500203 -0.008055941 0.005358411 -0.000760213 -0.016956595 0.012446075 -0.009612973 0.006719972 -0.012642701 -0.005111473 0.002382897 -0.011858700 -0.000696133 -0.013402165 -0.006398900 0.006862779 -0.005379463 0.001505310 0.001760069 -0.008896892 0.023289084 0.000178225 0.026312529 -0.007857136 -0.001548521 -0.006479341 -0.012185226 -0.000483599 -0.005153549 -0.008994173 -0.001651742 -0.004227927 0.007157423 0.000401999 0.006311240 -0.002776572 -0.000202688 -0.017103112 0.012895537 0.001197738 0.019851924 -0.008442792 -0.001003754 0.006646464 0.001560572 -0.003389520 -0.000903570 -0.004986674 -0.004234358 0.004146115 0.014038318 0.002812177 -0.006394714 -0.000093954 -0.003319441 -0.006037332 -0.002720897 0.005099462 -0.002741130 0.014632958 0.007746954 0.002613357 -0.001137880 0.006358676 -0.005779716 -0.001397096 0.000419163 -0.001399913 0.015011635 0.003531343 -0.002540375 -0.002564039 0.005615931 -0.001408796 -0.000360238 -0.006228662 0.004319586 -0.004540223 -0.000429998 -0.006083599 0.002818906 0.000743740 0.006473965 -0.004200542 -0.000402997 0.000683276 0.006047920 0.000343548 0.005808976 0.001995013 -0.000020955 0.027768894 0.008321766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.683157318118 -651.683208411390 -0.000051093273 -651.683208138753 0.000000272637 -651.683208673140 -0.000000534387 -651.683208723134 -0.000000049994 -651.683208731661 -0.000000008527 -651.683208732202 -0.000000000540 -651.683208732271 -0.000000000070 -651.683208732265 0.000000000006 -651.683208732 9 6.482949258670e+02 -3.553580034923e+03 1.233839111456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175379750. IVT= 132662 IEndB= 132662 NGot= 2818572288 MDV= 2646786971 LenX= 2646786971 LenY= 2646749666 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 1.15939 0.83093 0.83253 0.72990 0.89533 1.09280 1.02673 0.05217 0.27214 0.18593 1.15912 0.83116 0.82576 0.72420 0.98407 0.99715 1.14207 0.13082 0.16936 0.44568 1.17425 0.81408 0.72280 0.67073 0.88264 0.90318 0.89402 0.09707 0.17971 0.18595 1.17438 0.81389 0.74959 0.41851 0.89291 0.81501 0.87376 -0.08658 0.12372 -0.09554 1.17435 0.81422 0.73099 0.62948 0.85595 0.85105 0.91765 0.07044 0.13923 0.21063 1.17432 0.81419 0.73145 0.64355 0.89757 0.91871 0.82373 0.11524 0.17196 0.09214 1.17427 0.81388 0.74263 0.46087 0.90635 0.88571 0.83667 -0.17580 -0.10057 0.23304 1.17438 0.81403 0.74385 0.56469 0.88671 0.81017 0.90337 0.06979 0.26157 0.17754 1.17431 0.81381 0.74703 0.49394 0.88915 0.91602 0.81487 -0.11948 -0.06150 0.21045 1.17433 0.81394 0.75928 0.31902 0.95513 0.80985 0.82676 -0.09678 0.01916 0.19306 1.17436 0.81411 0.75278 0.52445 0.79966 0.95894 0.83317 0.12428 0.17688 0.25483 1.17430 0.81432 0.73517 0.68039 0.80878 0.92448 0.94182 0.09946 0.20878 0.23078 1.17437 0.81401 0.74976 0.55528 0.93228 0.90858 0.77416 0.12634 0.10068 0.24649 1.17433 0.81415 0.74542 0.53421 0.91193 0.91754 0.80225 0.10787 0.10218 0.25306 1.17439 0.81416 0.75083 0.52894 0.90482 0.92225 0.78146 -0.02070 0.15782 0.25691 1.17441 0.81418 0.75337 0.52863 0.93001 0.89735 0.77501 0.10910 -0.00525 0.24172 0.51443 0.27484 0.50980 0.25466 0.51055 0.30498 0.51666 0.27050 0.51300 0.26493 0.50652 0.31019 0.51476 0.26339 0.51355 0.21352 0.50854 0.30657 0.51334 0.26579 0.51351 0.26068 0.49400 0.20209 0.51732 0.25865 0.51507 0.25876 0.51644 0.26413 0.51626 0.26283 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.077841 -0.409394 -0.524417 0.320341 -0.393990 -0.382870 0.222943 -0.406116 0.121397 0.226234 -0.413462 -0.618267 -0.381958 -0.362941 -0.270874 -0.218533 0.210728 0.235536 0.184466 0.212841 0.222072 0.183289 0.221847 0.272930 0.184895 0.220875 0.225806 0.303911 0.224033 0.226165 0.219434 0.220918 0.00000 1.46926318e-01 -5.35280171e-01 3.17029613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3734 -1.3605 0.8058 1.6248 -83.3407 -83.5359 -98.0879 -9.0713 -0.8080 -6.5330 4.9808 4.7856 -9.7664 -9.0713 -0.8080 -6.5330 49.4804 -33.4952 5.0693 38.2357 -14.4487 11.7199 -6.1003 -6.3811 7.1235 -2.1108 -4733.6947 -754.0746 -370.4907 -54.6528 36.0224 -19.6129 101.2096 74.6696 145.9187 -911.4555 -954.0370 -206.4615 -18.2192 20.0193 -3.0497 0 -651.6832087 8.276E-9 3.252E-5 3.7031015,3.557972,-7.2610734,-6.7443037,-0.6007401,-4.8571546 C01 [X(C14H16N2)] 0.1469263 -0.5352802 0.3170296 @ 0.000013946 -0.000011074 0.000028844 0.000014513 0.000039643 0.000180249 0.000006927 -0.000015555 -0.000042235 0.000001096 -0.000038119 0.000050757 0.000005819 0.000052488 -0.000004649 -0.000031129 -0.000028179 0.000047948 -0.000013682 0.000033425 0.000041662 -0.000053784 0.000041758 -0.000025851 0.000054414 -0.000014082 -0.000005249 -0.000018838 -0.000015454 -0.000067819 0.000011342 -0.000043089 -0.000147619 -0.000017066 0.000020144 0.000023342 -0.000030850 0.000026453 -0.000007343 0.000010179 0.000013812 -0.000000648 0.000010107 0.000002187 0.000003221 -0.000015145 -0.000000764 0.000005622 0.000006729 0.000000269 0.000021184 -0.000011875 0.000003563 0.000003851 -0.000015573 -0.000017358 -0.000008521 0.000018809 -0.000002858 -0.000006766 0.000012611 -0.000002824 -0.000019116 0.000012712 -0.000008418 -0.000023467 0.000003827 -0.000000629 0.000004818 0.000023402 -0.000011588 0.000018196 -0.000001556 -0.000008384 -0.000010852 -0.000010685 -0.000006118 -0.000008324 -0.000012336 -0.000007001 -0.000007251 0.000001025 -0.000013848 -0.000059833 0.000016140 -0.000000764 0.000004413 0.000005697 0.000008796 0.000002958 -0.000003091 0.000003836 0.000002114 0.000006315 -0.000000269 0.000006366 196.16319999999996 AuxInfo=1/0/N:12,15,16,13,14,8,3,6,5,11,4,9,7,10,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3/rA:32NNCC3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1;s4;s4s6;s7;s2s9;s2s7;s1;s9;s10;s13;s14s15;s3;s3;s5;s5;s6;s6;s8;s11;s12;s12;s12;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000152215 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:12,15,16,13,14,8,3,6,5,11,4,9,7,10,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3/rA:32NNCC3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1;s4;s4s6;s7;s2s9;s2s7;s1;s9;s10;s13;s14s15;s3;s3;s5;s5;s6;s6;s8;s11;s12;s12;s12;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25355.inp" -scrdir="/scratch/" chk=000152215-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000152215 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000228 0.000061 0.044515 0.012124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.195999e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1019.7628068941 192 448 192 57 57 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 32 32 32 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 0 196.16319999999996 AuxInfo=1/0/N:12,15,16,13,14,8,3,6,5,11,4,9,7,10,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3/rA:32NNCC3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1;s4;s4s6;s7;s2s9;s2s7;s1;s9;s10;s13;s14s15;s3;s3;s5;s5;s6;s6;s8;s11;s12;s12;s12;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.497486 0.000000 2.476086 4.790758 0.000000 2.868790 3.717743 1.525922 0.000000 1.480176 6.170262 1.539749 2.534874 0.000000 1.479125 5.907325 2.964966 2.542417 2.450688 0.000000 4.337037 2.293744 2.588857 1.480362 3.897358 3.902892 0.000000 2.492966 4.419929 2.499432 1.365353 2.806321 1.513025 2.483562 0.000000 5.430341 2.288272 3.294339 2.657298 4.660490 5.136675 1.462209 3.777004 0.000000 6.641003 1.400039 4.593727 3.789933 6.009330 6.214018 2.339953 4.752259 1.442086 0.000000 5.201169 1.399972 3.781407 2.551479 5.051007 4.569530 1.399786 3.112797 2.288679 2.282533 0.000000 1.472344 7.959000 3.804273 4.315501 2.467507 2.446893 5.792327 3.798342 6.844104 8.089247 6.650801 0.000000 5.815088 3.619729 3.549192 3.394851 4.744435 5.725419 2.659292 4.560414 1.422180 2.457367 3.698085 7.111270 0.000000 7.915262 2.547905 5.738133 5.094738 7.147123 7.541278 3.695802 6.096776 2.506704 1.412291 3.666111 9.343039 2.880477 0.000000 7.213087 4.173379 4.910339 4.777968 6.094383 7.121649 3.872020 5.923668 2.443000 2.793536 4.655007 8.489123 1.408150 2.466777 0.000000 8.144421 3.763598 5.846831 5.477059 7.162648 7.917587 4.274939 6.575423 2.844681 2.411566 4.645141 9.501400 2.469785 1.409029 1.426270 0.000000 3.428757 4.843460 1.105816 2.179222 2.177698 3.915634 2.774450 3.331664 2.950138 4.327515 4.100775 4.629733 2.792035 5.274260 4.071249 5.146947 0.000000 2.809291 4.905135 1.107951 2.157084 2.175006 3.493088 2.968574 3.097953 3.714157 4.836078 3.912544 4.084582 4.107624 5.981190 5.381262 6.189810 1.771741 0.000000 2.161875 6.453810 2.186094 2.892468 1.122351 2.722231 4.168159 3.053316 4.752594 6.156195 5.415128 2.845066 4.628703 7.208911 5.928510 7.091874 2.453732 3.092774 0.000000 2.107661 6.970224 2.181895 3.484256 1.106038 3.393292 4.747004 3.868735 5.378627 6.732972 5.907433 2.615244 5.310124 7.795357 6.578858 7.707869 2.565628 2.443546 1.794995 0.000000 2.110773 6.306113 3.835314 3.309165 3.383695 1.110090 4.535533 2.156258 5.889318 6.821829 4.920640 2.740968 6.634604 8.198133 8.023506 8.712433 4.863434 4.139856 3.780676 4.199812 0.000000 2.162525 6.506342 3.644205 3.214973 2.901334 1.126760 4.506446 2.154207 5.599603 6.714427 5.241909 2.656449 6.037586 7.976672 7.393508 8.256710 4.421264 4.367209 2.734229 3.833167 1.784132 0.000000 3.478511 4.175527 3.505641 2.134979 3.886412 2.228182 2.703870 1.098215 3.982988 4.702561 2.925560 4.664826 4.924947 6.041111 6.193218 6.668373 4.236579 4.065435 4.013634 4.960226 2.522784 2.602881 0.000000 5.182499 2.175839 4.220844 2.942853 5.334338 4.437714 2.245046 3.114872 3.355772 3.310683 1.088442 6.573734 4.748130 4.649600 5.742034 5.704568 4.764789 4.230879 5.799764 6.203589 4.539842 5.186526 2.766831 0.000000 2.176765 8.408541 4.276348 4.726972 2.818169 2.796062 6.194381 4.145912 7.142701 8.440312 7.141153 1.121088 7.272026 9.641771 8.615777 9.701328 4.951619 4.780049 2.742207 3.020824 3.237282 2.532878 4.934649 7.143825 0.000000 2.117900 8.344204 4.579460 4.863561 3.415406 2.671797 6.305391 4.125409 7.490938 8.641367 6.979069 1.105589 7.912713 9.956038 9.311415 10.237976 5.510756 4.747939 3.844165 3.628168 2.498698 2.913639 4.832343 6.730871 1.798324 0.000000 2.118951 8.502666 4.050548 4.877464 2.707181 3.400561 6.322200 4.606683 7.281165 8.556879 7.236202 1.104719 7.445028 9.764315 8.785126 9.846658 4.774632 4.147067 3.217059 2.380206 3.703302 3.707082 5.559492 7.207296 1.801611 1.787780 0.000000 7.350234 1.017315 5.743735 4.643465 7.116744 6.699559 3.269822 5.227679 3.272232 2.154931 2.155258 8.803766 4.546106 2.906309 4.926794 4.271359 5.834647 5.777683 7.432698 7.914654 6.985952 7.313945 4.860854 2.559093 9.287060 9.114206 9.362821 0.000000 5.240212 4.482040 3.067951 3.248684 4.024351 5.308877 3.008547 4.369905 2.194791 3.462021 4.275824 6.421891 1.094853 3.974886 2.171423 3.457397 2.162477 3.782040 3.779462 4.516329 6.310273 5.533711 4.909299 5.241051 6.496904 7.308235 6.702621 5.458873 0.000000 8.831873 2.888192 6.711704 5.984544 8.144445 8.390099 4.531112 6.910476 3.502404 2.194896 4.209303 10.278290 3.976435 1.095992 3.464119 2.185047 6.310294 6.882852 8.243154 8.806552 8.966275 8.848940 6.744808 5.063347 10.610099 10.834875 10.720294 2.857103 5.070744 0.000000 7.726624 5.267965 5.456078 5.529769 6.486885 7.744787 4.805075 6.666584 3.436648 3.889081 5.697212 8.904594 2.169918 3.448817 1.095742 2.181169 4.492531 5.969870 6.211645 6.859272 8.712575 7.933125 7.009967 6.779163 8.945822 9.801413 9.131951 6.017740 2.494207 4.356564 0.000000 9.205045 4.694227 6.884263 6.566750 8.177461 8.996635 5.368887 7.661877 3.940185 3.410734 5.681221 10.543787 3.453140 2.170242 2.184973 1.095724 6.126702 7.210296 8.069633 8.676379 9.802407 9.306137 7.735772 6.721387 10.716980 11.303562 10.863092 5.062586 4.348328 2.513324 2.499658 0.000000 C14H16N2 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 0 196.16319999999996 AuxInfo=1/0/N:12,15,16,13,14,8,3,6,5,11,4,9,7,10,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3/rA:32NNCC3CCC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1;s4;s4s6;s7;s2s9;s2s7;s1;s9;s10;s13;s14s15;s3;s3;s5;s5;s6;s6;s8;s11;s12;s12;s12;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3777230 0.2662113 0.2316323 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= 8256 NPrTT= 42000 LenC2= 7470 LenP2D= 24918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.40D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -651.433423526960 -651.495608021053 -0.062184494093 -651.627539702114 -0.131931681061 -651.237749734595 0.389789967519 -651.639066614308 -0.401316879713 -651.682576545545 -0.043509931237 -651.683065281893 -0.000488736348 -651.683142902323 -0.000077620430 -651.683145385817 -0.000002483494 -651.683196991681 -0.000051605864 -651.683196873411 0.000000118270 -651.683197247634 -0.000000374222 -651.683197328344 -0.000000080710 -651.683197346800 -0.000000018457 -651.683197347378 -0.000000000578 -651.683197347471 -0.000000000093 -651.683197347450 0.000000000021 -651.683197347 17 6.482949554981e+02 -3.553579960352e+03 1.233839000613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175380070. IVT= 132982 IEndB= 132982 NGot= 2818572288 MDV= 2646786651 LenX= 2646786651 LenY= 2646749346 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256548. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.77D-15 1.01D-09 XBig12= 4.11D+02 1.02D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.77D-15 1.01D-09 XBig12= 8.67D+01 1.45D+00. 96 vectors produced by pass 2 Test12= 7.77D-15 1.01D-09 XBig12= 5.83D-01 6.35D-02. 96 vectors produced by pass 3 Test12= 7.77D-15 1.01D-09 XBig12= 1.83D-04 1.05D-03. 57 vectors produced by pass 4 Test12= 7.77D-15 1.01D-09 XBig12= 1.97D-08 1.33D-05. 5 vectors produced by pass 5 Test12= 7.77D-15 1.01D-09 XBig12= 1.30D-12 9.17D-08. 3 vectors produced by pass 6 Test12= 7.77D-15 1.01D-09 XBig12= 7.13D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 449 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.180 15.439 168.646 7.298 -2.597 94.558 382.632 36.140 358.468 22.756 -13.103 164.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1551.400S Sat Sep 2 11:51:31 2017 -14.04144 -13.98051 -9.93466 -9.92835 -9.91534 -9.91086 -9.90501 -9.90273 -9.90103 -9.90072 -9.89733 -9.89707 -9.89682 -9.89287 -9.88707 -9.88591 -0.89468 -0.83501 -0.75851 -0.73644 -0.69530 -0.67331 -0.66374 -0.64882 -0.61821 -0.56512 -0.56170 -0.55141 -0.52912 -0.50970 -0.48416 -0.44477 -0.43679 -0.42610 -0.41517 -0.40934 -0.39908 -0.38474 -0.37920 -0.37240 -0.36763 -0.36217 -0.34749 -0.34438 -0.33901 -0.32801 -0.31448 -0.30720 -0.30145 -0.29147 -0.28350 -0.27486 -0.24759 -0.20630 -0.19734 -0.16874 -0.15311 -0.04228 -0.01598 -0.00718 0.04609 0.05196 0.08183 0.09313 0.10578 0.10822 0.11561 0.12294 0.12449 0.13487 0.14066 0.14446 0.15300 0.15777 0.16489 0.16635 0.17017 0.17377 0.18303 0.19572 0.19795 0.20213 0.20614 0.21091 0.22181 0.22782 0.23017 0.23990 0.24963 0.26644 0.27313 0.27831 0.28016 0.29150 0.29461 0.30719 0.31826 0.32485 0.33098 0.33352 0.34409 0.34897 0.35488 0.35985 0.36136 0.36880 0.37342 0.37996 0.38430 0.39314 0.39438 0.40578 0.40882 0.42373 0.42529 0.43227 0.43733 0.44519 0.46489 0.48017 0.49216 0.49900 0.51991 0.53212 0.53708 0.55595 0.56681 0.56732 0.58253 0.59980 0.60177 0.61779 0.62741 0.63903 0.65982 0.69465 0.70692 0.71744 0.76699 0.77527 0.79806 0.82960 0.83441 0.84247 0.85665 0.89537 0.91624 0.92709 0.94470 0.94832 0.96234 0.98715 1.00215 1.02274 1.02760 1.05130 1.07450 1.09143 1.09715 1.11375 1.14104 1.15069 1.15856 1.18238 1.19257 1.20250 1.23550 1.24226 1.26318 1.28426 1.30953 1.37576 1.44832 1.46003 1.48044 1.56354 22.31477 22.49128 22.54468 22.57285 22.58486 22.58835 22.60262 22.62975 22.66950 22.68874 22.69742 22.74181 22.77730 22.80531 31.50154 31.54013 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.077875 -0.409429 -0.524415 0.320371 -0.393885 -0.382773 0.223021 -0.406204 0.121250 0.226194 -0.413587 -0.618284 -0.381881 -0.362819 -0.270810 -0.218549 0.210725 0.235534 0.184438 0.212815 0.222045 0.183285 0.221868 0.272990 0.184880 0.220872 0.225804 0.303910 0.224023 0.226141 0.219403 0.220942 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 N N C C C C C C C C C C C C C C -0.077875 -0.105519 -0.078157 0.320371 0.003368 0.022557 0.223021 -0.184335 0.121250 0.226194 -0.140598 0.013273 -0.157857 -0.136678 -0.051407 0.002393 0.00000 -1.48226109e-01 6.17220950e-01 7.56011633e-02 2.35179675e+02 1.54394666e+01 1.68646163e+02 7.29751176e+00 -2.59739062e+00 9.45577452e+01 -12.5823 -3.8970 -3.6892 -0.0009 -0.0007 -0.0005 38.3072 53.1625 73.6222 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 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 37.9180 53.1486 73.6038 134.0471 192.7109 209.0028 221.9353 232.6303 240.2648 283.3448 309.6649 343.8600 381.4528 421.3553 438.9839 492.1387 507.4545 516.7815 555.3263 574.5451 575.6419 636.4491 644.6463 731.6918 746.6358 752.3892 765.0468 778.3311 800.4137 827.8531 847.6310 865.7160 910.8664 929.1635 936.0478 960.0133 968.6424 989.1244 1015.3516 1034.3801 1062.3826 1078.0202 1092.3709 1102.2756 1113.3290 1137.2188 1146.8752 1167.6507 1181.1723 1201.9413 1238.8005 1249.1036 1260.7490 1283.6260 1292.9372 1306.5216 1335.2296 1341.2423 1360.4491 1373.6849 1389.6362 1417.8371 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