Gaussian 09 GINC-KIMIK2028 CBGUSER 000271959 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.2548999999998 0 1 AuxInfo=1/0/N:26,25,23,14,15,16,17,24,21,10,11,12,13,22,20,18,6,7,8,9,19,5,4,2,3,1/E:(4,5)(6,7)(10,11)(12,13)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:45ON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s2s6;s2s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;;s1s18;s4s18;s18;s19;s21;s22s23;s1;s25;s10;s11;s12;s13;s3;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1993.inp" -scrdir="/scratch/" chk=000271959.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000271959 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 20 21 21 22 22 23 23 24 25 25 25 26 26 26 19 25 8 9 4 5 31 20 6 7 8 10 9 11 12 13 14 27 15 28 16 29 17 30 16 32 17 33 34 35 19 20 21 22 36 23 37 24 38 24 39 40 26 41 42 43 44 45 1.3737 1.4663 1.3595 1.3626 1.3764 1.4257 1.0356 1.3083 1.4265 1.4194 1.4361 1.4402 1.4415 1.4405 1.4498 1.4469 1.3637 1.0914 1.3652 1.093 1.3606 1.0918 1.3617 1.0911 1.4372 1.0882 1.4347 1.088 1.0898 1.0898 1.4233 1.4683 1.4009 1.3994 1.1044 1.3994 1.0943 1.3991 1.0843 1.3957 1.0878 1.0905 1.5153 1.1036 1.1034 1.0965 1.0988 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 19 8 4 4 5 3 3 3 6 5 5 8 5 5 9 2 2 6 2 2 7 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 19 19 20 1 1 18 4 4 18 18 18 23 19 19 24 21 21 24 22 22 23 1 1 1 26 26 41 25 25 25 43 43 44 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 9 5 31 31 20 6 7 7 8 10 10 9 11 11 6 12 12 7 13 13 14 27 27 15 28 28 16 29 29 17 30 30 16 32 32 17 33 33 14 34 34 15 35 35 20 21 21 18 22 22 18 36 36 23 37 37 24 38 38 24 39 39 23 40 40 26 41 42 41 42 42 43 44 45 44 45 45 118.4261 118.7009 118.0065 118.663 115.2772 118.6639 116.9564 123.2618 119.6168 118.0691 124.2592 117.6689 117.5745 125.0601 117.3519 122.8203 117.6128 119.5639 123.1578 117.0744 119.7667 121.451 118.5745 119.9745 121.3812 118.818 119.7963 120.2874 117.1924 122.5202 120.2375 117.2957 122.4664 120.5415 121.2532 118.2052 120.7841 120.9381 118.2768 120.4797 121.2633 118.2569 120.4057 121.1949 118.3979 119.1294 117.8949 122.9753 113.5723 124.8268 121.6008 119.2695 126.0813 114.6486 120.8851 119.2536 119.8612 118.7941 121.5548 119.6511 120.1284 119.6893 120.1823 120.6965 119.3441 119.9593 103.0371 108.2999 108.2842 112.8846 112.9404 110.9067 111.2915 111.4328 111.3211 107.966 107.9239 106.6986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 D103 D104 D105 D106 D107 D108 D109 D110 25 25 19 19 19 9 9 8 8 5 31 4 4 31 31 3 3 3 3 7 7 3 3 6 6 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 2 2 6 6 2 2 7 7 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 32 32 11 11 33 33 20 20 21 21 19 19 21 21 19 19 20 20 1 1 18 18 18 18 37 37 19 19 38 38 21 21 39 39 1 1 1 41 41 41 42 42 42 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 19 19 25 25 25 8 8 9 9 4 4 5 5 5 5 20 20 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 18 22 26 41 42 6 12 7 13 20 20 6 7 6 7 18 36 8 10 8 10 9 11 9 11 2 12 2 12 14 27 14 27 2 13 2 13 15 28 15 28 16 29 16 29 17 30 17 30 16 32 16 32 17 33 17 33 14 34 14 34 15 35 15 35 12 34 12 34 13 35 13 35 1 22 1 22 4 36 4 36 23 37 23 37 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22 40 43 44 45 43 44 45 43 44 45 179.5008 -0.5763 -179.5086 -59.7066 60.6324 1.5324 -179.1063 0.1771 179.7972 168.1114 20.7686 -145.2805 39.415 3.1441 -172.1604 176.9173 -2.7877 -176.5561 4.0729 -1.0721 179.5569 177.7941 -0.8312 2.6087 -176.0166 -1.0863 179.5644 178.3267 -1.0226 -179.8569 0.1833 0.7698 -179.19 -2.2459 178.1439 176.4873 -3.123 -178.9162 1.8547 2.4557 -176.7734 -178.795 1.1826 0.5879 -179.4345 -177.9543 1.8398 1.6792 -178.5266 -0.0568 -179.9787 179.9025 -0.0195 -0.2819 -179.9062 178.9397 -0.6845 0.1435 -179.9722 -179.8329 0.0514 0.5683 -179.8939 -179.2149 0.323 -0.418 179.6943 179.5063 -0.3814 -1.2974 179.152 178.3367 -1.2139 -0.0282 -179.9538 179.7565 -0.1691 -174.4936 5.2442 5.7333 -174.529 0.1376 -179.7598 179.9134 0.016 -179.8325 0.1597 0.0845 -179.9233 -0.0244 -179.9713 179.8723 -0.0746 0.0345 179.9934 -179.9579 0.0011 -0.0649 179.9764 179.8818 -0.0769 179.0784 -60.3492 58.6358 62.4904 -176.9372 -57.9521 -64.3259 56.2465 175.2315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 270 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 15225 LenP2D= 46869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00552 0.00682 0.00803 0.01185 0.01418 0.01591 0.01597 0.01617 0.01632 0.01655 0.01693 0.01700 0.01709 0.01873 0.01879 0.01895 0.01905 0.01916 0.01966 0.01985 0.02025 0.02054 0.02064 0.02086 0.02087 0.02093 0.02100 0.02101 0.02116 0.02118 0.02128 0.02189 0.02193 0.02318 0.02324 0.02554 0.04094 0.05457 0.05704 0.05795 0.05827 0.11019 0.13490 0.14708 0.15023 0.15835 0.15951 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16015 0.16020 0.16079 0.16100 0.16222 0.21251 0.21975 0.22001 0.22031 0.22126 0.22430 0.22502 0.22550 0.22640 0.24019 0.24368 0.24502 0.24862 0.24924 0.25031 0.25177 0.25269 0.27197 0.31011 0.32092 0.33112 0.33258 0.33300 0.33311 0.33773 0.33862 0.34079 0.34326 0.34556 0.34614 0.34669 0.34698 0.34774 0.34832 0.34859 0.35018 0.35049 0.35068 0.35515 0.35633 0.35874 0.36654 0.36984 0.37863 0.37936 0.38262 0.38752 0.39689 0.40338 0.40504 0.40941 0.41692 0.42303 0.42844 0.44143 0.45902 0.45961 0.47129 0.49724 0.49966 0.50249 0.50696 0.51715 0.52059 0.52065 0.55193 0.67095 0.68364 RFO step: Lambda=-3.80837974D-09. 1 2 0.00035458 0.00000004 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.65404 2.79223 2.58769 2.59104 2.60650 2.64070 1.94517 2.50195 2.73414 2.72013 2.75185 2.72099 2.76679 2.72363 2.72085 2.72038 2.63501 2.07428 2.63362 2.05942 2.62777 2.06786 2.62717 2.06772 2.70961 2.07003 2.70959 2.07074 2.06998 2.07075 2.70906 2.76111 2.68794 2.67397 2.08854 2.65974 2.06816 2.66923 2.06625 2.67416 2.06868 2.07021 2.88374 2.09582 2.09581 2.08826 2.08511 2.08503 2.06432 2.05055 2.20244 2.05097 2.02975 2.02607 2.02640 2.17934 2.07721 2.06110 2.16665 2.05541 2.04543 2.18090 2.05678 2.15940 2.04335 2.08042 2.17192 2.03195 2.07925 2.12167 2.11881 2.04231 2.11519 2.06410 2.10388 2.11681 2.03355 2.13281 2.11597 2.03286 2.13435 2.10129 2.09157 2.09027 2.10869 2.08695 2.08754 2.09030 2.10250 2.09034 2.09041 2.10012 2.09264 2.08501 2.06261 2.13556 2.01868 2.15885 2.10566 2.11785 2.12983 2.03550 2.11747 2.05879 2.10691 2.09047 2.10846 2.08426 2.08843 2.09682 2.09793 2.10172 2.08362 2.09784 1.86550 1.90669 1.90735 1.94288 1.94330 1.89753 1.91914 1.93342 1.93273 1.89171 1.89197 1.89379 3.13551 -0.00432 -3.13797 -1.03385 1.04022 0.00051 3.13574 0.02159 -3.13255 -3.12483 0.02549 -2.99751 0.16745 0.13545 -2.98278 -3.12668 0.01694 -3.07926 0.07000 0.04041 -3.09352 3.09685 -0.03098 -0.02074 3.13461 -0.03147 3.11661 3.10296 -0.03214 -3.12168 0.05103 0.02755 -3.08293 -0.01134 -3.14007 3.11750 -0.01123 3.13397 -0.01335 0.00622 -3.14110 -3.12100 0.01488 0.01453 -3.13277 -3.12288 0.01614 0.00687 -3.13730 -0.00451 -3.13463 3.10727 -0.02285 0.00345 -3.13935 -3.13229 0.00809 0.00905 3.13945 -3.12650 0.00390 0.00285 3.14143 -3.13602 0.00256 -0.01437 3.13833 3.11576 -0.01473 -0.00816 3.13642 3.13464 -0.00396 0.00164 3.14153 3.14039 -0.00291 -3.09611 0.04355 0.04845 -3.09507 0.00363 -3.13039 -3.14090 0.00827 3.14000 -0.00075 0.00025 -3.14050 -0.00166 -3.13994 3.13215 -0.00614 0.00180 3.14126 -3.14062 -0.00116 -0.00111 -3.14056 3.13717 -0.00228 3.13871 -1.05388 1.04822 1.05785 -3.13473 -1.03264 -1.06259 1.02802 3.13011 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00006 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00033 0.00032 -0.00022 -0.00023 -0.00023 0.00002 0.00012 -0.00005 0.00009 -0.00005 0.00001 -0.00025 -0.00015 -0.00031 -0.00021 -0.00006 0.00004 0.00007 0.00003 -0.00003 -0.00006 -0.00010 -0.00006 0.00001 0.00005 0.00002 -0.00008 0.00005 -0.00005 0.00005 0.00006 0.00002 0.00003 0.00003 -0.00010 0.00000 -0.00014 0.00007 0.00008 0.00011 0.00011 -0.00004 -0.00007 0.00005 0.00002 -0.00004 -0.00008 0.00008 0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00002 0.00004 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00013 0.00004 0.00013 0.00004 0.00001 0.00000 0.00001 0.00000 0.00003 0.00005 0.00003 0.00005 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00002 0.00003 0.00000 0.00006 0.00007 0.00004 2.65406 2.79221 2.58768 2.59102 2.60644 2.64073 1.94518 2.50192 2.73413 2.72011 2.75185 2.72101 2.76680 2.72364 2.72085 2.72039 2.63499 2.07428 2.63362 2.05942 2.62777 2.06785 2.62717 2.06772 2.70962 2.07003 2.70959 2.07074 2.06999 2.07076 2.70906 2.76112 2.68794 2.67397 2.08854 2.65974 2.06816 2.66923 2.06625 2.67416 2.06868 2.07021 2.88375 2.09582 2.09581 2.08826 2.08512 2.08503 2.06437 2.05057 2.20244 2.05100 2.02971 2.02607 2.02639 2.17934 2.07723 2.06109 2.16666 2.05541 2.04542 2.18092 2.05677 2.15940 2.04335 2.08042 2.17191 2.03195 2.07926 2.12167 2.11878 2.04234 2.11520 2.06409 2.10388 2.11681 2.03356 2.13280 2.11597 2.03286 2.13435 2.10129 2.09159 2.09025 2.10869 2.08695 2.08753 2.09031 2.10250 2.09032 2.09041 2.10013 2.09264 2.08501 2.06261 2.13556 2.01867 2.15885 2.10566 2.11784 2.12985 2.03550 2.11747 2.05879 2.10690 2.09047 2.10846 2.08426 2.08844 2.09682 2.09793 2.10172 2.08364 2.09783 1.86552 1.90669 1.90738 1.94286 1.94329 1.89752 1.91917 1.93341 1.93272 1.89171 1.89197 1.89378 3.13584 -0.00399 -3.13819 -1.03408 1.03999 0.00053 3.13586 0.02154 -3.13247 -3.12488 0.02550 -2.99776 0.16731 0.13514 -2.98298 -3.12674 0.01698 -3.07919 0.07003 0.04038 -3.09358 3.09676 -0.03104 -0.02073 3.13466 -0.03145 3.11653 3.10301 -0.03219 -3.12163 0.05109 0.02757 -3.08290 -0.01131 -3.14017 3.11750 -0.01137 3.13404 -0.01327 0.00632 -3.14099 -3.12104 0.01481 0.01459 -3.13275 -3.12292 0.01606 0.00695 -3.13725 -0.00449 -3.13462 3.10728 -0.02286 0.00343 -3.13939 -3.13231 0.00805 0.00904 3.13945 -3.12648 0.00393 0.00286 3.14141 -3.13598 0.00258 -0.01440 3.13830 3.11575 -0.01474 -0.00821 3.13641 3.13461 -0.00395 0.00162 3.14151 3.14036 -0.00293 -3.09599 0.04359 0.04858 -3.09503 0.00363 -3.13039 -3.14090 0.00827 3.14003 -0.00070 0.00028 -3.14045 -0.00165 -3.13994 3.13216 -0.00613 0.00179 3.14127 -3.14065 -0.00118 -0.00112 -3.14058 3.13716 -0.00230 3.13872 -1.05385 1.04822 1.05787 -3.13470 -1.03263 -1.06253 1.02808 3.13015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001592 0.000355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.657016e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 20 21 21 22 22 23 23 24 25 25 25 26 26 26 19 25 8 9 4 5 31 20 6 7 8 10 9 11 12 13 14 27 15 28 16 29 17 30 16 32 17 33 34 35 19 20 21 22 36 23 37 24 38 24 39 40 26 41 42 43 44 45 1.4045 1.4776 1.3693 1.3711 1.3793 1.3974 1.0293 1.324 1.4468 1.4394 1.4562 1.4399 1.4641 1.4413 1.4398 1.4396 1.3944 1.0977 1.3937 1.0898 1.3906 1.0943 1.3902 1.0942 1.4339 1.0954 1.4339 1.0958 1.0954 1.0958 1.4336 1.4611 1.4224 1.415 1.1052 1.4075 1.0944 1.4125 1.0934 1.4151 1.0947 1.0955 1.526 1.1091 1.1091 1.1051 1.1034 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 19 8 4 4 5 3 3 3 6 5 5 8 5 5 9 2 2 6 2 2 7 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 19 19 20 1 1 18 4 4 18 18 18 23 19 19 24 21 21 24 22 22 23 1 1 1 26 26 41 25 25 25 43 43 44 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 9 5 31 31 20 6 7 7 8 10 10 9 11 11 6 12 12 7 13 13 14 27 27 15 28 28 16 29 29 17 30 30 16 32 32 17 33 33 14 34 34 15 35 35 20 21 21 18 22 22 18 36 36 23 37 37 24 38 38 24 39 39 23 40 40 26 41 42 41 42 42 43 44 45 44 45 45 118.277 117.488 126.1905 117.5117 116.2961 116.0854 116.1044 124.8669 119.0155 118.0925 124.1398 117.7663 117.1945 124.9564 117.8447 123.7247 117.0752 119.1991 124.4417 116.422 119.1325 121.5626 121.399 117.0158 121.1915 118.2642 120.5434 121.2844 116.5138 122.2009 121.2364 116.4741 122.2893 120.3951 119.838 119.7637 120.8193 119.5735 119.6072 119.7653 120.4642 119.7674 119.7719 120.3283 119.8996 119.4625 118.1789 122.3583 115.6617 123.6928 120.6453 121.3439 122.0303 116.6258 121.322 117.9597 120.7168 119.7751 120.8058 119.4191 119.6583 120.1387 120.2027 120.4199 119.3827 120.1972 106.8853 109.2453 109.283 111.3187 111.343 108.7203 109.9587 110.777 110.7371 108.3869 108.4021 108.5063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 D102 D103 D104 D105 D106 D107 D108 D109 25 25 19 19 19 9 9 8 8 5 31 4 4 31 31 3 3 3 3 7 7 3 3 6 6 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 2 2 6 6 2 2 7 7 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 32 32 11 11 33 33 20 20 21 21 19 19 21 21 19 19 20 20 1 1 18 18 18 18 37 37 19 19 38 38 21 21 39 39 1 1 1 41 41 41 42 42 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 19 19 25 25 25 8 8 9 9 4 4 5 5 5 5 20 20 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 18 22 26 41 42 6 12 7 13 20 20 6 7 6 7 18 36 8 10 8 10 9 11 9 11 2 12 2 12 14 27 14 27 2 13 2 13 15 28 15 28 16 29 16 29 17 30 17 30 16 32 16 32 17 33 17 33 14 34 14 34 15 35 15 35 12 34 12 34 13 35 13 35 1 22 1 22 4 36 4 36 23 37 23 37 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22 40 43 44 45 43 44 45 43 44 179.6517 -0.2473 -179.7923 -59.2351 59.6003 0.0291 179.6645 1.2371 -179.4819 -179.0397 1.4604 -171.7445 9.5943 7.7607 -170.9005 -179.1457 0.9708 -176.4283 4.0105 2.3156 -177.2456 177.4367 -1.7748 -1.1885 179.6 -1.803 178.5689 177.7865 -1.8416 -178.8591 2.9238 1.5784 -176.6387 -0.6497 -179.9126 178.6195 -0.6434 179.5631 -0.7649 0.3562 -179.9718 -178.8199 0.8528 0.8327 -179.4946 -178.9278 0.9249 0.3934 -179.754 -0.2583 -179.6009 178.0336 -1.3091 0.1975 -179.8717 -179.4671 0.4637 0.5185 179.8774 -179.1353 0.2237 0.1632 179.9909 -179.6807 0.1469 -0.8234 179.8132 178.5197 -0.8437 -0.4678 179.7038 179.6014 -0.227 0.0941 179.9965 179.9309 -0.1667 -177.3942 2.4954 2.7761 -177.3343 0.2078 -179.3581 -179.9605 0.4737 179.9088 -0.0431 0.0145 -179.9373 -0.0951 -179.9055 179.4588 -0.3515 0.1031 179.9811 -179.9444 -0.0664 -0.0638 -179.9409 179.7464 -0.1306 179.8346 -60.3826 60.0583 60.6105 -179.6067 -59.1658 -60.8817 58.901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:26,25,23,14,15,16,17,24,21,10,11,12,13,22,20,18,6,7,8,9,19,5,4,2,3,1/E:(4,5)(6,7)(10,11)(12,13)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:45ON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s2s6;s2s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;;s1s18;s4s18;s18;s19;s21;s22s23;s1;s25;s10;s11;s12;s13;s3;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.011110 0.000000 4.808788 4.269663 0.000000 3.992717 5.114346 1.376398 0.000000 6.188167 2.846654 1.425696 2.402079 0.000000 7.077489 2.455029 2.431302 3.608947 1.426467 0.000000 6.935322 2.466448 2.503401 2.963473 1.419383 2.459809 0.000000 8.461633 1.359510 3.740308 4.808298 2.454613 1.436123 2.803966 0.000000 8.347396 1.362589 3.785139 4.363346 2.446832 2.792474 1.441545 2.341827 0.000000 6.920582 3.731144 2.885968 4.117159 2.534206 1.440249 3.809604 2.461242 4.228422 0.000000 6.652517 3.737156 3.028861 2.908916 2.537429 3.815563 1.440467 4.237783 2.461933 5.066489 0.000000 9.497919 2.403617 4.924335 6.069133 3.783709 2.493799 4.253584 1.449820 3.655570 2.820378 5.685678 0.000000 9.295489 2.396875 4.999149 5.340387 3.775524 4.239098 2.498558 3.647624 1.446940 5.673561 2.822679 4.798162 0.000000 8.105395 4.178944 4.248959 5.470499 3.770622 2.446168 4.904533 2.820821 5.013448 1.363737 6.252320 2.429108 6.410274 0.000000 7.772527 4.176878 4.392304 4.190512 3.770576 4.903586 2.446771 5.014483 2.816513 6.248786 1.365180 6.415270 2.426923 7.344151 0.000000 9.341605 3.648701 5.115133 6.329360 4.270749 2.845579 5.086752 2.437795 4.778093 2.432577 6.517439 1.360576 6.034492 1.437235 7.416313 0.000000 9.045442 3.645126 5.229547 5.267831 4.266835 5.079246 2.849554 4.775062 2.435614 6.510187 2.434511 6.037544 1.361682 7.414720 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4.142073 6.378658 7.761436 7.736682 8.336791 7.155331 6.814558 0.000000 5.690103 4.637795 2.725745 2.255204 2.790344 4.201197 2.187988 4.915614 3.452483 5.254175 1.092959 6.353743 3.915273 6.543225 2.131001 7.022097 3.426297 3.762525 5.087401 3.275288 3.515215 5.965840 4.684270 5.783016 7.103192 7.680448 5.201779 0.000000 10.516516 2.589510 5.871748 6.965600 4.630177 3.462756 4.842655 2.177293 3.949622 3.911625 6.226584 1.091766 4.833781 3.438880 6.764019 2.154123 6.160287 9.298010 10.522564 8.065214 9.493080 11.736363 10.815858 11.855719 11.852892 11.718473 5.003045 7.011843 0.000000 10.333059 2.579237 5.929827 6.356220 4.620275 4.823755 3.467427 3.936747 2.175314 6.211787 3.913249 4.829741 1.091063 6.757023 3.435669 6.154409 2.153982 8.396032 9.808480 7.660752 7.971851 10.694767 9.029081 10.330334 11.793860 12.172904 6.990491 5.005893 4.617760 0.000000 4.656368 4.768347 1.035563 2.081878 2.089459 2.537448 3.389792 3.965277 4.532349 2.428176 4.051536 4.920113 5.843249 3.742253 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AuxInfo=1/0/N:26,25,23,14,15,16,17,24,21,10,11,12,13,22,20,18,6,7,8,9,19,5,4,2,3,1/E:(4,5)(6,7)(10,11)(12,13)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:45ON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s2s6;s2s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;;s1s18;s4s18;s18;s19;s21;s22s23;s1;s25;s10;s11;s12;s13;s3;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.120613 0.000000 4.829507 4.294677 0.000000 4.083287 5.281551 1.379300 0.000000 6.223837 2.901306 1.397398 2.476161 0.000000 7.044464 2.491968 2.413567 3.728748 1.446843 0.000000 7.086838 2.508854 2.514849 3.041528 1.439429 2.487097 0.000000 8.473551 1.369346 3.740492 4.957396 2.489621 1.456218 2.831346 0.000000 8.510620 1.371119 3.800882 4.492660 2.478287 2.810705 1.464120 2.342707 0.000000 6.786694 3.762549 2.871763 4.229684 2.550485 1.439888 3.836988 2.479415 4.245109 0.000000 6.898325 3.777334 3.064480 2.919904 2.554719 3.845574 1.441285 4.266517 2.488416 5.098658 0.000000 9.439631 2.396444 4.910158 6.212610 3.805464 2.497866 4.271102 1.439810 3.647500 2.829763 5.705064 0.000000 9.519498 2.389335 5.012303 5.453088 3.795835 4.250038 2.503632 3.641284 1.439565 5.682843 2.838221 4.784619 0.000000 7.953283 4.217081 4.264820 5.623584 3.818560 2.473749 4.958758 2.850128 5.046731 1.394386 6.311767 2.443219 6.435157 0.000000 8.103791 4.216838 4.455122 4.244269 3.814816 4.953297 2.469846 5.052574 2.848767 6.301255 1.393654 6.443334 2.443017 7.419496 0.000000 9.224416 3.681491 5.124111 6.492578 4.319175 2.873566 5.139165 2.466995 4.808110 2.454275 6.572817 1.390557 6.057353 1.433863 7.484375 0.000000 9.353059 3.676379 5.278041 5.364682 4.312089 5.124518 2.874708 4.806339 2.465924 6.555293 2.458817 6.059782 1.390239 7.479237 1.433851 7.267836 0.000000 2.402386 7.701845 3.663609 2.429050 4.898682 6.072905 5.370575 7.366067 6.834383 6.304502 4.852808 8.570762 7.629936 7.655716 5.927682 8.702379 7.259157 0.000000 1.404458 8.982871 4.790876 3.715771 6.118975 7.167865 6.726777 8.531064 8.188628 7.181157 6.271071 9.648296 9.034165 8.462111 7.345254 9.627067 8.681500 1.433572 0.000000 2.760446 6.504223 2.293758 1.323972 3.623905 4.687709 4.350871 6.033453 5.792057 4.852572 4.186292 7.179824 6.772557 6.201860 5.456203 7.258453 6.644113 1.461115 2.500095 0.000000 3.702978 7.849812 4.289122 2.912501 5.279088 6.612045 5.378500 7.754707 6.797381 7.101691 4.517827 9.069531 7.346547 8.488549 5.331736 9.393167 6.738709 1.422396 2.450343 2.526403 0.000000 2.485883 10.175364 6.086858 4.901611 7.363292 8.488011 7.822057 9.816566 9.283795 8.568111 7.178142 10.980838 10.002266 9.861845 8.099018 11.008908 9.494568 2.474937 1.415002 3.801938 2.826761 0.000000 4.234146 9.183102 5.694389 4.318928 6.674981 8.017484 6.690872 9.142821 8.075904 8.495546 5.703535 10.468884 8.501461 9.878425 6.323106 10.798316 7.751010 2.466912 2.831707 3.815423 1.407476 2.453938 0.000000 3.757411 10.259714 6.458953 5.137561 7.595949 8.854749 7.802070 10.083231 9.229887 9.144319 6.933270 11.345437 9.762063 10.494450 7.652124 11.534226 9.079560 2.847175 2.445904 4.308030 2.440211 1.412494 1.415105 0.000000 1.477586 10.533344 6.249386 5.558884 7.645702 8.381354 8.550883 9.824108 9.965503 7.987044 8.367687 10.713589 10.989393 9.056665 9.557320 10.386326 10.819213 3.762033 2.474259 4.236918 4.923969 2.892063 5.149390 4.304244 0.000000 2.412845 10.673957 6.505564 6.120596 7.866932 8.359061 8.952935 9.803423 10.290799 7.723888 9.002262 10.516960 11.440250 8.619444 10.280757 10.005734 11.444005 4.803315 3.736641 4.862939 6.113778 4.388941 6.534428 5.795104 1.526010 0.000000 5.838824 4.691852 2.595661 3.825067 2.836265 2.219236 4.258354 3.490776 4.959509 1.097661 5.329400 3.925596 6.389628 2.130644 6.639491 3.429241 7.102458 5.617417 6.350870 4.176572 6.566139 7.752940 7.924806 8.441106 6.980241 6.666752 0.000000 5.946112 4.673625 2.763992 2.160270 2.790783 4.221705 2.180034 4.938936 3.472544 5.279483 1.089798 6.367901 3.928010 6.597947 2.161855 7.071087 3.449957 3.810774 5.232055 3.305995 3.435152 6.097361 4.641293 5.849050 7.404653 8.136850 5.284553 0.000000 10.478364 2.562897 5.857229 7.111073 4.650491 3.467966 4.853598 2.162669 3.930663 3.923345 6.238155 1.094262 4.808547 3.453028 6.778753 2.180088 6.168801 9.507019 10.633170 8.146503 9.915989 11.943358 11.302266 12.241820 11.771886 11.598521 5.019462 7.019498 0.000000 10.546285 2.549661 5.936337 6.484602 4.638824 4.826225 3.474247 3.916135 2.161940 6.210562 3.931763 4.801138 1.094189 6.765229 3.453338 6.160238 2.180650 8.704017 10.102200 7.803366 8.438755 11.088818 9.590409 10.855324 12.012192 12.406552 7.031909 5.021512 4.575030 0.000000 4.536745 4.790092 1.029342 2.067288 2.070439 2.522680 3.400186 3.967468 4.542466 2.423511 4.080490 4.909910 5.847772 3.765427 5.466407 4.841562 6.230463 3.913373 4.798308 2.452689 4.812821 6.177993 6.183905 6.760332 5.859197 5.893760 1.828700 3.769191 5.941904 6.702687 0.000000 8.025244 5.311884 4.916273 6.221816 4.706785 3.462999 5.941888 3.945396 6.122038 2.159672 7.246628 3.431383 7.520494 1.095414 8.411349 2.194387 8.538087 8.042831 8.693830 6.606764 9.001769 10.101225 10.361786 10.854123 8.995023 8.388883 2.438261 7.433818 4.359498 7.859912 4.236963 0.000000 8.217486 5.312091 5.129441 4.644545 4.706600 5.941064 3.459151 6.129974 3.944522 7.240783 2.156487 7.530313 3.430500 8.414619 1.095787 8.545552 2.192985 5.925365 7.304713 5.721061 5.099192 7.882111 5.890317 7.263146 9.630950 10.492826 7.481870 2.488348 7.874230 4.358972 6.151051 9.377803 0.000000 10.138287 4.558368 6.193017 7.564777 5.414521 3.968863 6.205675 3.461854 5.774627 3.440569 7.643888 2.162879 6.947079 2.194406 8.511943 1.095388 8.210992 9.736228 10.612839 8.285795 10.463565 12.005377 11.866996 12.573604 11.240476 10.758447 4.317724 8.162976 2.529108 6.930506 5.850738 2.521530 9.583838 0.000000 10.288983 4.550154 6.354662 6.363478 5.407867 6.189519 3.970405 5.769593 3.460434 7.625227 3.444834 6.945987 2.161491 8.505097 2.196164 8.208286 1.095796 8.122705 9.539905 7.615510 7.474221 10.261531 8.368835 9.734107 11.745478 12.430523 8.193677 4.347851 6.934783 2.528163 7.316605 9.574992 2.521465 9.108341 0.000000 2.335255 6.817409 2.534732 2.127561 3.930489 4.710828 4.929441 6.138852 6.300639 4.548122 5.021840 7.125705 7.419220 5.802559 6.353408 6.995808 7.449953 2.191745 2.674657 1.105206 3.489612 4.086787 4.657898 4.890521 3.720759 4.045545 3.696516 4.249573 8.154294 8.399242 2.216324 6.043819 6.711693 7.960661 8.464503 0.000000 4.563757 7.035965 3.914913 2.581332 4.670069 6.069542 4.541211 7.084150 5.906756 6.751327 3.550055 8.452332 6.351287 8.141856 4.279400 8.913459 5.687567 2.163492 3.435020 2.730678 1.094424 3.921045 2.179997 3.438437 5.881456 6.966729 6.370445 2.495319 9.229588 7.440943 4.634115 8.766881 4.041390 10.000687 6.404099 3.819748 0.000000 2.763619 11.144950 6.977272 5.866177 8.296850 9.352984 8.834968 10.717582 10.298918 9.317225 8.240650 11.829496 11.056595 10.562142 9.180879 11.769231 10.572913 3.469947 2.186892 4.685010 3.920076 1.093412 3.439289 2.169776 2.567996 4.084104 8.437028 7.164347 12.819081 12.139807 6.958171 10.711666 8.965667 12.733134 11.346048 4.780741 5.014403 0.000000 5.328652 9.489750 6.355888 4.983296 7.184540 8.577914 6.992620 9.596243 8.296408 9.189659 5.849611 10.968004 8.543161 10.579982 6.236874 11.409071 7.647788 3.456118 3.926400 4.698139 2.174067 3.445465 1.094697 2.181622 6.220611 7.622619 8.706041 4.857866 11.736099 9.612720 6.959263 11.133829 5.639028 12.491612 8.139633 5.623257 2.516158 4.341207 0.000000 4.650421 11.282505 7.545418 6.213645 8.660432 9.935708 8.806053 11.147091 10.215507 10.238170 7.865141 12.422613 10.674176 11.587754 8.481367 12.625991 9.912584 3.942678 3.435295 5.403475 3.434813 2.171110 2.182238 1.095510 4.949131 6.473185 9.530997 6.792374 13.307701 11.764638 7.855770 11.939893 7.994605 13.666627 10.498147 5.964979 4.348599 2.487074 2.516822 0.000000 2.119803 11.047028 6.800730 6.026238 8.178656 8.989069 8.989945 10.406142 10.413687 8.680595 8.698554 11.341065 11.368010 9.777357 9.818007 11.072121 11.114533 4.089945 2.755683 4.732414 5.103512 2.832119 5.148812 4.177190 1.109058 2.188447 7.716543 7.707143 12.379655 12.405178 6.481762 9.757893 9.809672 11.943200 11.997860 4.340618 6.103909 2.324914 6.174422 4.691560 0.000000 2.120280 11.101179 6.813776 6.048063 8.204892 8.967078 9.074621 10.411541 10.501609 8.580920 8.835485 11.315516 11.496479 9.654538 9.993502 10.991485 11.281272 4.095684 2.758848 4.737833 5.109214 2.834393 5.154321 4.181555 1.109055 2.188752 7.562521 7.847217 12.374418 12.530107 6.472002 9.581159 10.017961 11.846488 12.186709 4.326312 6.107326 2.323645 6.179273 4.694932 1.802651 0.000000 3.384545 11.761453 7.608726 7.215370 8.966401 9.428215 10.056777 10.868602 11.392717 8.740885 10.091804 11.540410 12.542436 9.573658 11.358301 10.973780 12.535249 5.785560 4.605509 5.945656 7.037829 5.019117 7.317530 6.427629 2.168202 1.105059 7.675075 9.211594 12.624853 13.508633 6.981026 9.271412 11.541727 11.683750 13.514463 5.149253 7.943175 4.494965 8.386972 6.971137 2.532311 2.534424 0.000000 2.669858 10.313467 6.220446 5.966378 7.550139 7.930404 8.715738 9.374928 10.013208 7.191100 8.881304 10.017375 11.219312 8.022239 10.202408 9.434874 11.310222 4.904559 4.008960 4.772366 6.252938 4.813963 6.798029 6.180039 2.177332 1.103394 6.103455 8.070329 11.109155 12.156353 5.536017 7.728679 10.490522 10.153227 12.325962 3.869122 7.026572 4.631999 7.883991 6.921533 3.106230 2.533337 1.791050 0.000000 2.666556 10.250944 6.201635 5.939998 7.517187 7.950539 8.623544 9.364428 9.916966 7.304606 8.741573 10.041637 11.083943 8.164552 10.027371 9.523894 11.140571 4.896316 4.004145 4.762781 6.245084 4.811084 6.791373 6.175378 2.176796 1.103351 6.287742 7.930803 11.110542 12.023816 5.542716 7.941494 10.288968 10.261156 12.136124 3.880532 7.020051 4.632083 7.877739 6.918078 2.534011 3.106034 1.791186 1.791008 0.000000 0.3057090 0.1024809 0.0772681 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= 285 285 286 286 286 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 15096 LenP2D= 46292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.40D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 284 284 285 286 286 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1087.35234398941 -1087.37464604426 -0.022302054846 -1087.53138384186 -0.156737797603 -1087.16864640835 0.362737433511 -1087.71240675924 -0.543760350889 -1087.72730406809 -0.014897308854 -1087.73627869147 -0.008974623377 -1087.73693917672 -0.000660485250 -1087.73701213152 -0.000072954797 -1087.73701515123 -0.000003019711 -1087.73707705894 -0.000061907709 -1087.73709089201 -0.000013833076 -1087.73708639667 0.000004495346 -1087.73709130112 -0.000004904456 -1087.73709151502 -0.000000213898 -1087.73709152213 -0.000000007110 -1087.73709152241 -0.000000000276 -1087.73709152245 -0.000000000048 -1087.73709152250 -0.000000000050 -1087.73709152 19 1.083200840712e+03 -6.652548816564e+03 2.420630203635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.31227195e+00 4.21120076e-01 -9.60078909e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002129847 0.004859145 -0.011126446 0.012913574 0.000184218 0.003865961 0.015379941 0.011162453 0.010676804 -0.000091295 -0.007385756 -0.000722110 -0.013484866 0.001448331 -0.016039226 -0.002687581 0.005124406 -0.005106814 -0.007149518 -0.008714119 0.005021651 0.011617410 0.003114798 0.001280120 0.009687497 0.001096415 0.004536371 -0.014873332 -0.018346791 0.008556963 -0.016196381 0.010260033 -0.015208615 0.003390307 -0.020330651 0.016101937 0.009283963 0.019039946 -0.010455790 0.014285209 0.014836957 -0.007038865 0.010830532 -0.012246158 0.011504563 -0.007710840 0.017443482 -0.015388728 -0.011373045 -0.017536159 0.009628530 0.003932448 0.004010849 -0.004912690 0.009210890 -0.000208366 0.003939794 -0.014583285 -0.000206009 0.002079205 0.009881261 -0.004205896 0.008946273 -0.004071724 0.000425281 -0.001714412 0.006475505 -0.003520528 0.008033792 -0.010814641 -0.003656033 0.006065794 0.009270265 0.001787718 -0.002443600 -0.004433329 0.002944799 -0.007891923 -0.002760138 0.005106996 -0.003307881 0.000892835 0.001947760 0.001204749 0.001039489 -0.001034680 0.001256471 0.001867181 0.001334310 -0.000627894 -0.001327187 -0.006753337 0.000422374 -0.003231102 0.002932268 -0.002942446 -0.004014015 -0.003656205 0.000497417 0.003329394 0.002427542 -0.000741817 0.002959310 -0.002235574 0.002631653 0.005936778 -0.000365187 -0.001816333 0.000836561 0.001169328 -0.001381505 -0.005690213 0.000725023 -0.002432631 0.000658715 -0.001868611 0.004460154 -0.002828717 -0.001061822 0.002036629 -0.004773808 -0.000759146 -0.001072525 -0.005139126 0.000732580 -0.000434804 -0.005244828 0.000822124 -0.002665048 0.000257786 0.003175379 0.002884434 0.000671966 -0.004021114 -0.000159532 0.020330651 0.007580772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1087.75075526757 -1087.75076743037 -0.000012162800 -1087.75076741569 0.000000014677 -1087.75076744561 -0.000000029919 -1087.75076747917 -0.000000033553 -1087.75076748239 -0.000000003225 -1087.75076748241 -0.000000000022 -1087.75076748247 -0.000000000060 -1087.75076748247 0.000000000005 -1087.75076748 9 1.082312449132e+03 -6.601360973323e+03 2.395452969959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802905 -14.073605 -14.047493 -13.977088 -9.976235 -9.970238 -9.969218 -9.943411 -9.936047 -9.933631 -9.926395 -9.924397 -9.919480 -9.917137 -9.917005 -9.915446 -9.911896 -9.911434 -9.908550 -9.908349 -9.905523 -9.902280 -9.901272 -9.899627 -9.895078 -9.894446 -0.978511 -0.952567 -0.856291 -0.810303 -0.782790 -0.772994 -0.751664 -0.721162 -0.712187 -0.686824 -0.682914 -0.674440 -0.669937 -0.648623 -0.608334 -0.594632 -0.590365 -0.569273 -0.548496 -0.544974 -0.536283 -0.530195 -0.503315 -0.493852 -0.483586 -0.473877 -0.465314 -0.443577 -0.442173 -0.422946 -0.415102 -0.414673 -0.409812 -0.402572 -0.399727 -0.396747 -0.384916 -0.381764 -0.369916 -0.368082 -0.367086 -0.364370 -0.359716 -0.355342 -0.335861 -0.334734 -0.331419 -0.321896 -0.320053 -0.314512 -0.304071 -0.300252 -0.293096 -0.291334 -0.285145 -0.277904 -0.248137 -0.239499 -0.228026 -0.221311 -0.216295 -0.199240 -0.193397 -0.166739 -0.099700 -0.072691 -0.044007 -0.034488 -0.029420 -0.004346 0.004986 0.022654 0.034265 0.041064 0.074023 0.081111 0.087718 0.098183 0.099187 0.106402 0.107991 0.114234 0.126196 0.129990 0.134023 0.136433 0.142306 0.146711 0.149083 0.150727 0.151751 0.162109 0.164259 0.165898 0.169789 0.173209 0.176910 0.186749 0.197208 0.202130 0.208460 0.212802 0.222612 0.225887 0.229727 0.232963 0.239074 0.242417 0.243664 0.251883 0.254520 0.256422 0.257565 0.260615 0.268691 0.279559 0.282898 0.284268 0.288603 0.293336 0.294735 0.301092 0.305457 0.312646 0.315234 0.324188 0.329223 0.332664 0.339750 0.340778 0.349354 0.349942 0.354552 0.358518 0.362909 0.365767 0.368992 0.372898 0.373518 0.374753 0.379850 0.381835 0.386325 0.389063 0.392224 0.395022 0.402788 0.406201 0.410455 0.413374 0.418430 0.422355 0.428517 0.429940 0.431178 0.435400 0.440299 0.444204 0.458949 0.460743 0.470925 0.476937 0.488444 0.499159 0.502605 0.509419 0.512287 0.520781 0.523992 0.555962 0.560994 0.563345 0.576530 0.597302 0.604011 0.609356 0.612370 0.618296 0.627032 0.627791 0.639080 0.640572 0.653785 0.654989 0.665013 0.678697 0.695010 0.701708 0.706356 0.721159 0.729759 0.766999 0.803763 0.806984 0.818598 0.820206 0.825915 0.853935 0.870016 0.873162 0.880892 0.909955 0.919104 0.928254 0.936250 0.944090 0.955186 0.974004 0.978527 0.984865 0.990184 0.996590 1.010567 1.022228 1.033036 1.046440 1.057614 1.067602 1.069765 1.073973 1.086029 1.110331 1.122822 1.143649 1.152710 1.168099 1.171683 1.179748 1.202082 1.213017 1.224489 1.250136 1.268814 1.272021 1.272930 1.301200 1.323912 1.334184 1.428342 1.443359 1.460344 1.484638 1.510148 1.534443 1.579470 1.787484 22.260370 22.278714 22.454397 22.486498 22.518094 22.520928 22.567501 22.572106 22.582396 22.607411 22.614660 22.617369 22.638823 22.664847 22.682299 22.690853 22.697348 22.706874 22.758720 22.775270 22.781609 22.795499 31.457072 31.548006 31.597614 41.553778 29.116142 22.044925 22.046237 22.045158 15.955864 15.955046 15.959623 15.953322 15.953443 15.953664 15.953715 15.953077 15.953554 15.955948 15.954613 15.954531 15.954459 15.955621 15.955679 15.955670 15.956340 15.955582 15.954018 15.955242 15.953519 15.953983 2.520493 2.016265 1.771845 1.851221 1.593175 1.517071 1.616520 1.563297 1.641006 1.682578 1.642649 1.677936 1.706830 1.703658 1.697754 1.491976 1.544191 1.566070 1.495229 1.527501 1.582721 1.564261 1.447552 1.416968 1.434692 1.368360 1.314743 1.358284 1.040269 1.521892 1.352580 1.356681 1.447041 1.327901 1.314364 1.247028 1.380461 1.283271 1.516137 1.104439 1.246532 1.484317 1.200131 1.213117 1.405700 1.435057 1.069324 0.974930 1.488311 1.396166 1.404060 1.565476 1.277394 1.997816 1.452919 1.122009 1.241752 1.893748 1.166972 1.201973 1.438197 1.567212 1.907037 1.540186 1.521506 1.621694 1.478267 1.586235 1.458823 1.576578 1.681487 1.624966 1.481245 2.006489 1.200673 1.418313 1.667870 1.751892 1.399244 1.396089 1.751596 1.353511 1.185845 1.268068 1.148055 1.315995 1.374570 1.321893 1.423751 1.207517 1.728552 1.716420 1.256428 1.441961 1.479670 1.114243 1.453886 1.623886 1.313874 1.267851 1.253602 1.552502 1.492627 1.260008 1.322521 1.369065 1.790930 1.376140 1.203191 1.661382 1.319149 1.323504 1.377643 1.213801 1.578034 1.336091 1.563805 1.364361 1.348013 1.417398 1.395873 1.920467 1.870710 1.421636 1.505410 1.602010 1.606677 1.716841 1.816996 1.930168 1.501660 1.537107 1.799746 2.116004 1.682550 1.687875 1.774284 1.514572 1.845075 1.669651 1.560061 1.540741 2.231510 1.741000 2.080588 1.527554 1.974127 1.876948 2.013482 1.980321 1.691720 2.080368 2.074835 2.160503 1.718352 2.313262 2.100041 2.332716 2.210463 2.354995 1.586327 1.536089 2.235189 2.046480 2.179175 1.806106 1.765441 2.715824 2.151207 2.215867 1.644747 1.983576 2.808794 1.975130 1.838307 3.125894 2.103196 2.714114 2.917358 2.507494 1.964672 1.936964 1.992752 2.116370 2.761069 2.710562 2.507206 2.835884 2.767273 2.649494 2.405465 2.231382 2.390901 2.414561 2.409916 2.758724 2.478756 2.834987 2.634172 2.752765 2.647525 2.787028 2.922189 2.938353 2.902976 2.902055 2.940789 2.908990 2.836293 2.957521 2.917765 2.811729 2.671774 2.880559 2.741038 2.705423 2.460136 2.639053 2.592895 2.840616 2.656881 2.712818 2.902190 2.749086 2.787562 2.671343 2.796268 2.649729 2.872304 2.854567 3.023257 2.689299 2.671492 2.720568 2.843480 2.847722 3.238923 2.862277 3.555161 3.082201 2.933438 2.968767 3.100926 4.106385 3.834344 5.417604 57.414092 57.411388 57.406863 57.404051 57.411116 57.409675 57.399098 57.403847 57.399932 57.409888 57.382804 57.409306 57.407334 57.395539 57.398491 57.398076 57.402804 57.399739 57.396609 57.381493 57.382116 57.379388 80.093608 80.044158 80.067056 105.841882 1.082312449132D+03 PT8294.700S 2018-03-15T06:40:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.283667 -0.037518 -0.424926 0.000867 0.324103 0.230340 0.234461 -0.119865 -0.114384 -0.319262 -0.303111 -0.311636 -0.320893 -0.296316 -0.285096 -0.225693 -0.225971 0.244023 0.260357 -0.412663 -0.351293 -0.373645 -0.254597 -0.229667 -0.243809 -0.697360 0.179743 0.270753 0.268802 0.267087 0.273150 0.231319 0.231653 0.234418 0.232045 0.255859 0.271246 0.250412 0.232807 0.228812 0.214548 0.214327 0.213981 0.231923 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13232 0.85937 0.94163 0.91055 1.10456 1.21949 1.10843 0.30226 0.40540 0.30717 1.15976 0.83023 0.88382 0.78397 1.13965 0.89443 0.88883 0.28716 0.07754 0.11001 1.15913 0.83109 0.82440 0.75751 0.95383 1.09214 1.05103 0.13117 0.35201 0.28581 1.15984 0.83014 0.89475 0.77741 0.90792 0.95068 1.02074 -0.03571 0.24421 0.23679 1.17435 0.81384 0.76066 0.33834 0.81979 0.88306 0.86805 -0.01784 -0.00137 0.04721 1.17427 0.81384 0.74421 0.47840 0.91084 0.86374 0.85319 -0.15243 -0.00270 0.08065 1.17429 0.81384 0.74795 0.45284 0.90659 0.85935 0.85572 -0.13307 0.02814 0.06764 1.17438 0.81379 0.76612 0.40228 0.90560 0.84515 0.82977 0.09484 0.12340 0.13766 1.17439 0.81378 0.76620 0.41427 0.89569 0.84349 0.83459 0.12370 0.11301 0.11506 1.17435 0.81405 0.74710 0.55143 0.92724 0.85863 0.83591 0.14921 0.10117 0.17505 1.17437 0.81394 0.75410 0.55986 0.97122 0.83040 0.81568 0.18685 0.08640 0.12280 1.17441 0.81399 0.75723 0.54337 0.94575 0.84003 0.81992 0.18574 0.09974 0.13263 1.17440 0.81400 0.75569 0.54315 0.94696 0.83943 0.82342 0.17324 0.10973 0.14201 1.17440 0.81412 0.75226 0.54881 0.91165 0.86089 0.83334 0.01297 0.17944 0.20255 1.17440 0.81409 0.75031 0.55559 0.91198 0.85832 0.83776 0.00697 0.18377 0.19363 1.17441 0.81414 0.75477 0.54548 0.91405 0.85848 0.83357 0.01595 0.15311 0.17269 1.17442 0.81412 0.75570 0.54677 0.91497 0.85334 0.83460 -0.00871 0.16184 0.18600 1.17430 0.81392 0.75197 0.44557 0.89207 0.84789 0.88376 -0.14434 0.09818 -0.04043 1.17445 0.81386 0.77278 0.33765 0.95933 0.79609 0.77440 -0.05849 0.13573 0.05478 1.17431 0.81410 0.76196 0.53016 0.87343 0.85151 0.88847 0.04283 0.22854 0.23257 1.17439 0.81399 0.75415 0.55750 0.95081 0.80137 0.85598 0.14684 0.16705 0.12049 1.17431 0.81415 0.74698 0.52130 0.92171 0.83959 0.88067 0.15182 0.19026 0.11426 1.17438 0.81416 0.75160 0.52982 0.90528 0.82786 0.88292 -0.03481 0.21333 0.18427 1.17442 0.81412 0.75535 0.53695 0.93194 0.80787 0.85870 0.07068 0.18183 0.10082 1.17443 0.81421 0.74799 0.60868 0.73798 0.94611 0.89421 0.07769 0.14365 0.09698 1.17422 0.81433 0.72511 0.69133 0.92658 0.90878 0.88456 0.21099 0.19252 0.15706 0.52080 0.29465 0.51050 0.19948 0.51228 0.22127 0.51275 0.22273 0.49713 0.22130 0.51623 0.25721 0.51636 0.25962 0.51549 0.25297 0.51593 0.25553 0.51043 0.24625 0.51383 0.22974 0.51674 0.23752 0.51542 0.25405 0.51565 0.25646 0.51437 0.27303 0.51444 0.27343 0.50722 0.28010 0.50853 0.26091 0.50841 0.25977 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.291170 -0.055393 -0.438122 0.013224 0.313898 0.235975 0.226721 -0.093004 -0.094177 -0.334144 -0.315622 -0.312806 -0.322023 -0.290424 -0.286819 -0.236659 -0.233066 0.277105 0.239407 -0.397876 -0.342563 -0.355038 -0.248812 -0.232674 -0.241925 -0.685483 0.184545 0.290015 0.266452 0.264514 0.281579 0.226560 0.224020 0.231541 0.228540 0.243317 0.256430 0.245747 0.230534 0.227891 0.212591 0.212136 0.212682 0.230562 0.231816 0.00000 -2.65191988e+00 4.47838374e-01 -8.56544311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7405 1.1383 -2.1771 7.1743 -132.2434 -145.1328 -142.3479 0.8496 5.9908 -16.1409 7.6646 -5.2248 -2.4398 0.8496 5.9908 -16.1409 -254.6912 83.6642 9.5711 16.1675 26.9489 -43.5671 -14.6167 15.9935 8.5116 -10.3633 -11613.7404 -2492.1846 -2515.4130 -504.2668 135.4290 -624.6396 936.0479 -54.0974 968.5429 -2464.5637 -2386.3101 -661.6875 70.3153 -96.6612 -170.2519 0 -1087.7507675 3.941E-9 5.75E-6 5.6984775,-3.8845186,-1.8139589,0.6316717,4.4540336,-12.0003579 C01 [X(C22H19N3O1)] -2.6519199 0.4478384 -0.8565443 @ -0.000007815 -0.000006459 -0.000011477 -0.000008090 0.000001525 0.000001968 -0.000030021 -0.000017920 0.000001951 0.000006711 0.000009023 -0.000013339 0.000018010 0.000007339 0.000011739 -0.000004475 -0.000004988 0.000002999 -0.000011219 0.000006476 -0.000002235 0.000001400 0.000003257 0.000007361 0.000010770 -0.000006512 -0.000011174 0.000002822 0.000012038 -0.000008504 0.000002200 -0.000005636 0.000003321 0.000000377 0.000000300 -0.000002401 -0.000000953 0.000001661 0.000003811 -0.000009899 -0.000001591 0.000006693 -0.000002807 -0.000000390 -0.000005431 0.000004460 0.000000947 0.000005152 0.000003761 0.000000642 -0.000001113 -0.000002598 -0.000003626 0.000001551 0.000006454 -0.000001330 0.000006961 0.000014237 0.000005683 0.000002866 0.000000525 -0.000000036 -0.000002068 -0.000002588 -0.000004720 0.000000007 0.000000589 -0.000003189 -0.000002341 -0.000001007 -0.000002019 -0.000001502 0.000011475 0.000008505 0.000007476 -0.000006342 0.000001880 -0.000001773 -0.000001188 -0.000000844 0.000004834 0.000001155 -0.000001462 -0.000003301 -0.000000509 0.000003727 0.000001861 0.000000443 -0.000000720 -0.000001935 0.000002978 0.000005172 0.000001709 0.000001561 0.000004345 0.000002952 0.000001458 -0.000002001 -0.000001422 -0.000001705 0.000004016 0.000002070 -0.000000088 -0.000002308 -0.000002332 -0.000001313 -0.000000547 -0.000000187 -0.000000442 -0.000002897 -0.000000627 0.000001872 -0.000003243 -0.000001409 0.000000313 -0.000003567 -0.000001904 0.000001346 -0.000004031 -0.000001335 0.000000024 -0.000000306 -0.000002128 -0.000003217 -0.000000698 -0.000001263 0.000000237 0.000001959 0.000000235 0.000000648 0.000000572 0.000002724 0.000000451 0.000001974 0.000000959 322.2548999999998 AuxInfo=1/0/N:26,25,23,14,15,16,17,24,21,10,11,12,13,22,20,18,6,7,8,9,19,5,4,2,3,1/E:(4,5)(6,7)(10,11)(12,13)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:45ON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s2s6;s2s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;;s1s18;s4s18;s18;s19;s21;s22s23;s1;s25;s10;s11;s12;s13;s3;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000271959 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2548999999998 0 1 AuxInfo=1/0/N:26,25,23,14,15,16,17,24,21,10,11,12,13,22,20,18,6,7,8,9,19,5,4,2,3,1/E:(4,5)(6,7)(10,11)(12,13)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:45ON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s2s6;s2s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;;s1s18;s4s18;s18;s19;s21;s22s23;s1;s25;s10;s11;s12;s13;s3;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2863.inp" -scrdir="/scratch/" chk=000271959-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271959 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000107 0.000032 0.066309 0.025801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.034495e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2035.8447740359 298 700 298 90 90 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:26,25,23,14,15,16,17,24,21,10,11,12,13,22,20,18,6,7,8,9,19,5,4,2,3,1/E:(4,5)(6,7)(10,11)(12,13)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:45ON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s2s6;s2s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;;s1s18;s4s18;s18;s19;s21;s22s23;s1;s25;s10;s11;s12;s13;s3;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.120613 0.000000 4.829508 4.294676 0.000000 4.083287 5.281551 1.379300 0.000000 6.223837 2.901306 1.397398 2.476162 0.000000 7.044465 2.491968 2.413567 3.728749 1.446844 0.000000 7.086838 2.508855 2.514848 3.041527 1.439429 2.487098 0.000000 8.473551 1.369346 3.740492 4.957396 2.489621 1.456218 2.831347 0.000000 8.510620 1.371120 3.800882 4.492660 2.478286 2.810705 1.464120 2.342707 0.000000 6.786694 3.762549 2.871763 4.229684 2.550486 1.439888 3.836988 2.479415 4.245109 0.000000 6.898324 3.777335 3.064479 2.919904 2.554718 3.845574 1.441285 4.266518 2.488416 5.098658 0.000000 9.439631 2.396443 4.910158 6.212610 3.805463 2.497865 4.271102 1.439809 3.647500 2.829763 5.705064 0.000000 9.519498 2.389336 5.012302 5.453088 3.795835 4.250039 2.503633 3.641284 1.439565 5.682843 2.838221 4.784619 0.000000 7.953282 4.217081 4.264820 5.623584 3.818561 2.473749 4.958759 2.850129 5.046732 1.394386 6.311768 2.443220 6.435158 0.000000 8.103791 4.216839 4.455122 4.244270 3.814815 4.953298 2.469846 5.052575 2.848767 6.301255 1.393655 6.443333 2.443017 7.419496 0.000000 9.224415 3.681491 5.124111 6.492578 4.319175 2.873566 5.139166 2.466995 4.808110 2.454275 6.572817 1.390557 6.057353 1.433863 7.484375 0.000000 9.353059 3.676379 5.278040 5.364682 4.312088 5.124517 2.874707 4.806339 2.465923 6.555292 2.458817 6.059781 1.390238 7.479237 1.433851 7.267835 0.000000 2.402387 7.701845 3.663609 2.429049 4.898681 6.072905 5.370574 7.366067 6.834383 6.304502 4.852807 8.570762 7.629936 7.655716 5.927682 8.702379 7.259156 0.000000 1.404458 8.982872 4.790877 3.715771 6.118976 7.167865 6.726777 8.531064 8.188628 7.181157 6.271070 9.648296 9.034165 8.462111 7.345254 9.627067 8.681500 1.433573 0.000000 2.760446 6.504224 2.293759 1.323972 3.623906 4.687710 4.350870 6.033453 5.792057 4.852573 4.186292 7.179824 6.772557 6.201861 5.456203 7.258453 6.644112 1.461114 2.500095 0.000000 3.702978 7.849813 4.289123 2.912502 5.279088 6.612046 5.378499 7.754708 6.797382 7.101691 4.517827 9.069531 7.346547 8.488550 5.331736 9.393168 6.738710 1.422396 2.450343 2.526403 0.000000 2.485884 10.175365 6.086859 4.901611 7.363293 8.488012 7.822057 9.816567 9.283795 8.568112 7.178142 10.980838 10.002266 9.861846 8.099018 11.008908 9.494568 2.474937 1.415002 3.801938 2.826761 0.000000 4.234146 9.183102 5.694389 4.318928 6.674981 8.017484 6.690871 9.142821 8.075904 8.495546 5.703534 10.468884 8.501461 9.878425 6.323106 10.798315 7.751011 2.466912 2.831707 3.815422 1.407475 2.453938 0.000000 3.757411 10.259714 6.458953 5.137560 7.595949 8.854749 7.802069 10.083231 9.229886 9.144319 6.933270 11.345437 9.762062 10.494450 7.652124 11.534226 9.079560 2.847175 2.445904 4.308029 2.440210 1.412494 1.415105 0.000000 1.477586 10.533344 6.249386 5.558884 7.645702 8.381354 8.550883 9.824108 9.965502 7.987044 8.367686 10.713589 10.989392 9.056665 9.557321 10.386326 10.819212 3.762033 2.474259 4.236917 4.923969 2.892063 5.149389 4.304243 0.000000 2.412845 10.673957 6.505564 6.120595 7.866932 8.359061 8.952935 9.803423 10.290799 7.723888 9.002261 10.516960 11.440250 8.619443 10.280758 10.005733 11.444004 4.803315 3.736641 4.862939 6.113778 4.388942 6.534428 5.795103 1.526010 0.000000 5.838823 4.691852 2.595661 3.825067 2.836265 2.219236 4.258354 3.490776 4.959509 1.097661 5.329399 3.925596 6.389628 2.130644 6.639491 3.429240 7.102458 5.617417 6.350870 4.176573 6.566139 7.752940 7.924806 8.441106 6.980241 6.666752 0.000000 5.946112 4.673625 2.763992 2.160271 2.790783 4.221705 2.180033 4.938936 3.472543 5.279483 1.089798 6.367901 3.928010 6.597948 2.161855 7.071088 3.449957 3.810774 5.232056 3.305995 3.435153 6.097362 4.641293 5.849050 7.404653 8.136850 5.284553 0.000000 10.478364 2.562897 5.857229 7.111074 4.650491 3.467966 4.853599 2.162668 3.930663 3.923346 6.238155 1.094262 4.808547 3.453029 6.778753 2.180089 6.168800 9.507019 10.633170 8.146503 9.915990 11.943359 11.302266 12.241820 11.771886 11.598521 5.019462 7.019498 0.000000 10.546284 2.549661 5.936336 6.484601 4.638823 4.826225 3.474246 3.916135 2.161940 6.210562 3.931763 4.801137 1.094189 6.765230 3.453338 6.160238 2.180649 8.704016 10.102200 7.803365 8.438754 11.088818 9.590408 10.855323 12.012191 12.406552 7.031909 5.021512 4.575029 0.000000 4.536745 4.790092 1.029342 2.067287 2.070439 2.522680 3.400186 3.967468 4.542466 2.423511 4.080490 4.909910 5.847772 3.765427 5.466407 4.841562 6.230463 3.913372 4.798309 2.452689 4.812821 6.177994 6.183905 6.760332 5.859196 5.893760 1.828700 3.769191 5.941905 6.702687 0.000000 8.025243 5.311884 4.916273 6.221816 4.706785 3.462999 5.941888 3.945396 6.122038 2.159672 7.246627 3.431384 7.520494 1.095413 8.411350 2.194386 8.538086 8.042831 8.693831 6.606764 9.001770 10.101225 10.361785 10.854123 8.995023 8.388883 2.438261 7.433818 4.359498 7.859911 4.236963 0.000000 8.217486 5.312091 5.129441 4.644545 4.706600 5.941064 3.459150 6.129974 3.944522 7.240783 2.156488 7.530313 3.430500 8.414620 1.095787 8.545552 2.192986 5.925364 7.304713 5.721061 5.099192 7.882111 5.890317 7.263145 9.630950 10.492826 7.481870 2.488348 7.874231 4.358972 6.151051 9.377803 0.000000 10.138286 4.558368 6.193017 7.564777 5.414521 3.968862 6.205675 3.461854 5.774627 3.440569 7.643888 2.162879 6.947079 2.194406 8.511943 1.095388 8.210991 9.736228 10.612839 8.285795 10.463565 12.005377 11.866996 12.573603 11.240476 10.758446 4.317724 8.162976 2.529108 6.930506 5.850738 2.521530 9.583838 0.000000 10.288983 4.550154 6.354662 6.363478 5.407867 6.189519 3.970404 5.769593 3.460434 7.625227 3.444834 6.945987 2.161491 8.505098 2.196163 8.208287 1.095797 8.122704 9.539905 7.615510 7.474221 10.261531 8.368835 9.734107 11.745477 12.430523 8.193677 4.347851 6.934783 2.528163 7.316604 9.574992 2.521464 9.108341 0.000000 2.335255 6.817409 2.534732 2.127561 3.930490 4.710828 4.929441 6.138852 6.300638 4.548122 5.021839 7.125704 7.419220 5.802558 6.353408 6.995807 7.449953 2.191746 2.674658 1.105207 3.489613 4.086788 4.657898 4.890521 3.720759 4.045545 3.696515 4.249574 8.154294 8.399241 2.216324 6.043819 6.711693 7.960661 8.464503 0.000000 4.563757 7.035966 3.914914 2.581332 4.670070 6.069542 4.541211 7.084150 5.906756 6.751328 3.550054 8.452332 6.351287 8.141856 4.279401 8.913460 5.687568 2.163492 3.435020 2.730678 1.094424 3.921046 2.179997 3.438436 5.881456 6.966729 6.370446 2.495320 9.229588 7.440943 4.634115 8.766881 4.041390 10.000687 6.404099 3.819749 0.000000 2.763619 11.144950 6.977273 5.866177 8.296850 9.352984 8.834968 10.717582 10.298918 9.317225 8.240649 11.829496 11.056595 10.562142 9.180879 11.769231 10.572913 3.469948 2.186892 4.685010 3.920076 1.093412 3.439289 2.169776 2.567996 4.084104 8.437028 7.164348 12.819081 12.139806 6.958171 10.711667 8.965667 12.733134 11.346048 4.780742 5.014403 0.000000 5.328652 9.489750 6.355887 4.983295 7.184539 8.577914 6.992619 9.596243 8.296407 9.189659 5.849611 10.968003 8.543161 10.579982 6.236874 11.409070 7.647788 3.456118 3.926400 4.698138 2.174066 3.445464 1.094697 2.181622 6.220611 7.622619 8.706041 4.857866 11.736099 9.612719 6.959262 11.133828 5.639027 12.491611 8.139633 5.623257 2.516158 4.341207 0.000000 4.650421 11.282505 7.545418 6.213645 8.660432 9.935709 8.806052 11.147091 10.215507 10.238170 7.865141 12.422613 10.674176 11.587754 8.481367 12.625991 9.912584 3.942678 3.435295 5.403475 3.434812 2.171110 2.182238 1.095510 4.949131 6.473185 9.530998 6.792374 13.307701 11.764637 7.855770 11.939893 7.994604 13.666627 10.498146 5.964979 4.348599 2.487074 2.516822 0.000000 2.119803 11.047029 6.800731 6.026238 8.178656 8.989070 8.989945 10.406143 10.413687 8.680595 8.698553 11.341065 11.368010 9.777357 9.818008 11.072121 11.114533 4.089946 2.755683 4.732414 5.103512 2.832119 5.148812 4.177190 1.109058 2.188448 7.716543 7.707144 12.379655 12.405178 6.481763 9.757893 9.809672 11.943200 11.997859 4.340618 6.103909 2.324914 6.174421 4.691560 0.000000 2.120280 11.101179 6.813776 6.048063 8.204893 8.967078 9.074621 10.411541 10.501609 8.580920 8.835484 11.315516 11.496479 9.654538 9.993502 10.991485 11.281272 4.095684 2.758848 4.737833 5.109214 2.834393 5.154321 4.181555 1.109055 2.188752 7.562521 7.847218 12.374419 12.530106 6.472002 9.581159 10.017961 11.846488 12.186709 4.326313 6.107326 2.323645 6.179272 4.694932 1.802651 0.000000 3.384544 11.761453 7.608726 7.215370 8.966402 9.428215 10.056777 10.868602 11.392716 8.740885 10.091803 11.540409 12.542436 9.573658 11.358301 10.973780 12.535248 5.785560 4.605508 5.945656 7.037829 5.019117 7.317529 6.427629 2.168202 1.105059 7.675075 9.211594 12.624853 13.508633 6.981026 9.271412 11.541727 11.683750 13.514462 5.149253 7.943174 4.494965 8.386971 6.971136 2.532311 2.534424 0.000000 2.669858 10.313468 6.220447 5.966378 7.550140 7.930405 8.715738 9.374929 10.013209 7.191100 8.881304 10.017375 11.219313 8.022240 10.202409 9.434875 11.310222 4.904560 4.008960 4.772367 6.252939 4.813963 6.798029 6.180039 2.177332 1.103393 6.103456 8.070330 11.109156 12.156354 5.536018 7.728679 10.490523 10.153227 12.325963 3.869123 7.026573 4.632000 7.883991 6.921533 3.106230 2.533337 1.791049 0.000000 2.666555 10.250944 6.201635 5.939997 7.517187 7.950539 8.623544 9.364427 9.916965 7.304606 8.741572 10.041636 11.083943 8.164551 10.027371 9.523894 11.140571 4.896316 4.004145 4.762781 6.245084 4.811084 6.791373 6.175378 2.176796 1.103351 6.287742 7.930803 11.110542 12.023815 5.542716 7.941494 10.288968 10.261156 12.136124 3.880532 7.020051 4.632083 7.877739 6.918077 2.534011 3.106034 1.791186 1.791007 0.000000 C22H19N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:26,25,23,14,15,16,17,24,21,10,11,12,13,22,20,18,6,7,8,9,19,5,4,2,3,1/E:(4,5)(6,7)(10,11)(12,13)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:45ON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s2s6;s2s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;;s1s18;s4s18;s18;s19;s21;s22s23;s1;s25;s10;s11;s12;s13;s3;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3057090 0.1024809 0.0772681 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= 18915 NPrTT= 97623 LenC2= 15096 LenP2D= 46292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.40D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 285 286 286 286 286 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1087.37198690297 -1086.90557869933 0.466408203637 -1087.04283484322 -0.137256143886 -1087.55843916221 -0.515604318992 -1087.70726216659 -0.148823004378 -1087.73424571999 -0.026983553403 -1087.74743200856 -0.013186288566 -1087.75040956641 -0.002977557850 -1087.75065954356 -0.000249977149 -1087.75070330234 -0.000043758787 -1087.75070727171 -0.000003969369 -1087.75078450030 -0.000077228591 -1087.75079712292 -0.000012622615 -1087.75079326576 0.000003857152 -1087.75079775353 -0.000004487767 -1087.75079789921 -0.000000145674 -1087.75079790689 -0.000000007681 -1087.75079790700 -0.000000000113 -1087.75079790714 -0.000000000135 -1087.75079790709 0.000000000045 -1087.75079791 20 1.082312322966e+03 -6.601360693877e+03 2.395452798969e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 2.85D+03 4.75D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 7.13D+02 5.04D+00. 135 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 2.46D+00 1.30D-01. 135 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.86D-03 4.59D-03. 106 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 3.02D-07 5.12D-05. 15 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 8.95D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 1.58D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 663 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 537.328 -34.989 390.836 -5.077 -4.341 111.533 1139.367 -66.988 831.579 -15.364 -14.287 175.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6397.100S 2018-03-15T07:07:19.000+01:00 -18.80290 -14.07360 -14.04750 -13.97709 -9.97624 -9.97024 -9.96922 -9.94341 -9.93605 -9.93363 -9.92640 -9.92440 -9.91948 -9.91714 -9.91701 -9.91545 -9.91190 -9.91144 -9.90855 -9.90835 -9.90552 -9.90227 -9.90128 -9.89962 -9.89508 -9.89444 -0.97851 -0.95257 -0.85629 -0.81030 -0.78279 -0.77300 -0.75166 -0.72116 -0.71219 -0.68683 -0.68292 -0.67444 -0.66994 -0.64862 -0.60834 -0.59463 -0.59037 -0.56927 -0.54850 -0.54498 -0.53628 -0.53019 -0.50332 -0.49385 -0.48359 -0.47388 -0.46531 -0.44358 -0.44217 -0.42295 -0.41510 -0.41467 -0.40981 -0.40257 -0.39973 -0.39675 -0.38492 -0.38177 -0.36991 -0.36808 -0.36709 -0.36437 -0.35972 -0.35534 -0.33586 -0.33474 -0.33142 -0.32189 -0.32005 -0.31451 -0.30407 -0.30025 -0.29310 -0.29133 -0.28515 -0.27790 -0.24814 -0.23950 -0.22803 -0.22131 -0.21629 -0.19924 -0.19340 -0.16674 -0.09970 -0.07269 -0.04401 -0.03449 -0.02942 -0.00434 0.00498 0.02265 0.03426 0.04106 0.07402 0.08111 0.08772 0.09818 0.09919 0.10640 0.10799 0.11423 0.12620 0.12999 0.13403 0.13644 0.14230 0.14670 0.14908 0.15073 0.15175 0.16211 0.16425 0.16590 0.16978 0.17321 0.17690 0.18675 0.19723 0.20213 0.20847 0.21280 0.22262 0.22586 0.22970 0.23296 0.23907 0.24242 0.24362 0.25186 0.25451 0.25641 0.25757 0.26060 0.26870 0.27959 0.28293 0.28427 0.28859 0.29334 0.29470 0.30107 0.30544 0.31267 0.31523 0.32418 0.32919 0.33265 0.33975 0.34077 0.34938 0.34996 0.35455 0.35851 0.36291 0.36577 0.36900 0.37291 0.37350 0.37473 0.37982 0.38183 0.38631 0.38904 0.39221 0.39501 0.40275 0.40616 0.41044 0.41334 0.41841 0.42234 0.42852 0.42995 0.43116 0.43541 0.44030 0.44418 0.45895 0.46073 0.47093 0.47692 0.48844 0.49917 0.50260 0.50941 0.51230 0.52078 0.52400 0.55593 0.56099 0.56334 0.57653 0.59730 0.60403 0.60934 0.61234 0.61829 0.62704 0.62778 0.63906 0.64057 0.65381 0.65495 0.66500 0.67866 0.69498 0.70171 0.70634 0.72115 0.72976 0.76700 0.80374 0.80698 0.81859 0.82023 0.82588 0.85393 0.86999 0.87316 0.88088 0.90996 0.91910 0.92825 0.93625 0.94408 0.95518 0.97401 0.97852 0.98485 0.99018 0.99659 1.01056 1.02221 1.03305 1.04640 1.05762 1.06761 1.06977 1.07400 1.08599 1.11033 1.12280 1.14368 1.15269 1.16810 1.17169 1.17975 1.20206 1.21301 1.22455 1.25013 1.26882 1.27200 1.27293 1.30115 1.32386 1.33416 1.42835 1.44333 1.46033 1.48462 1.51014 1.53444 1.57948 1.78747 22.26037 22.27871 22.45440 22.48650 22.51809 22.52092 22.56750 22.57210 22.58240 22.60741 22.61466 22.61737 22.63882 22.66485 22.68229 22.69085 22.69735 22.70687 22.75872 22.77527 22.78161 22.79550 31.45707 31.54800 31.59761 41.55378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.291137 -0.055344 -0.438099 0.013182 0.313886 0.235985 0.226646 -0.093073 -0.094196 -0.334243 -0.315479 -0.312781 -0.322041 -0.290445 -0.286797 -0.236598 -0.233023 0.277324 0.239336 -0.397875 -0.342650 -0.355252 -0.248816 -0.232584 -0.241844 -0.685537 0.184572 0.289973 0.266468 0.264528 0.281568 0.226568 0.224006 0.231524 0.228524 0.243230 0.256503 0.245817 0.230527 0.227842 0.212588 0.212131 0.212686 0.230571 0.231829 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C C C C C C C C C C C C -0.291137 -0.055344 -0.156531 0.013182 0.313886 0.235985 0.226646 -0.093073 -0.094196 -0.149671 -0.025506 -0.046313 -0.057514 -0.063878 -0.062792 -0.005074 -0.004499 0.277324 0.239336 -0.154646 -0.086148 -0.109434 -0.018289 -0.004741 0.182876 -0.010450 0.00000 2.59366365e+00 1.11216160e+00 5.12285405e-02 5.37328104e+02 -3.49894642e+01 3.90835511e+02 -5.07661326e+00 -4.34066060e+00 1.11532725e+02 -5.9837 -0.0007 -0.0005 -0.0003 2.2826 3.8725 10.3188 27.6299 33.9185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7743 27.5254 33.9145 54.3750 68.8879 93.5740 96.4043 99.5703 123.2110 142.0370 160.4322 190.3938 203.5578 217.6894 247.1341 252.1615 265.1307 309.3340 312.0576 322.6140 355.4421 385.3500 405.3273 414.7009 435.0170 469.4870 478.3629 501.4685 506.7473 536.6021 542.6909 574.0028 592.3732 598.9026 619.8425 631.9122 640.6712 649.2410 655.8138 697.9875 740.4350 745.4563 752.2010 756.0700 766.2065 779.8736 799.1316 826.3334 829.9933 858.1269 859.5653 862.1138 884.0275 887.0348 907.6431 924.2928 935.6211 945.0987 947.2332 980.5524 983.5977 990.5202 1001.5989 1021.6904 1028.8427 1035.2477 1044.4160 1067.6183 1096.0692 1107.5717 1116.5629 1134.0214 1136.5621 1158.1448 1168.9983 1173.2798 1189.6079 1204.3257 1226.9985 1235.9817 1252.5590 1265.2694 1283.7559 1293.0366 1296.4861 1325.0126 1348.4771 1367.6095 1376.7084 1391.0908 1400.1462 1401.6716 1423.8289 1439.7383 1441.3887 1450.4211 1463.1521 1467.8003 1474.6982 1481.2794 1492.2760 1523.1308 1530.8829 1545.9972 1552.9592 1572.6000 1587.7336 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