Gaussian 09 GINC-KIMIK2022 CBGUSER 000131437 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.25889999999976 0 1 AuxInfo=1/0/N:26,23,22,24,25,20,21,18,19,16,17,14,15,12,13,8,4,11,10,9,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:46ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s2;s3;s6s7;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18s19;s20s21;s16;s17;s24s25;s4;s4;s5;s8;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11551.inp" -scrdir="/scratch/" chk=000131437.chk nprocshared=4 mem=7GB #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 000131437 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 16 14 14 12 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 1 15.9949146 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 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 1.0078250 0 2 2 0 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 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 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 R49 1 1 2 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 5 35 3 4 6 7 5 27 28 9 29 8 10 8 11 30 12 13 14 15 16 17 18 31 19 32 20 33 21 34 24 36 25 37 22 38 22 39 23 40 23 41 42 43 26 44 26 45 46 1.4283 0.9723 1.3439 1.4453 1.364 1.3374 1.5354 1.0983 1.0956 1.512 1.0962 1.3735 1.443 1.4097 1.4361 1.0815 1.3847 1.3847 1.3946 1.3946 1.3949 1.3949 1.3949 1.0863 1.3949 1.0859 1.3949 1.0874 1.3948 1.0874 1.3948 1.0872 1.3948 1.0874 1.3948 1.0861 1.395 1.0861 1.3949 1.086 1.3948 1.0861 1.0861 1.0861 1.3948 1.0861 1.395 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 5 3 3 4 2 2 2 2 5 5 27 1 1 1 4 4 9 2 2 8 3 3 8 6 6 7 5 5 12 6 6 14 7 7 16 9 9 18 9 9 19 10 10 20 10 10 21 11 11 24 11 11 25 12 12 22 13 13 22 14 14 23 15 15 23 18 18 19 20 20 21 16 16 26 17 17 26 24 24 25 1 2 2 2 3 4 4 4 4 4 4 5 5 5 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 26 26 26 35 4 6 6 7 5 27 28 27 28 28 4 9 29 9 29 29 8 10 10 8 11 11 7 30 30 12 13 13 14 15 15 16 17 17 18 31 31 19 32 32 20 33 33 21 34 34 24 36 36 25 37 37 22 38 38 22 39 39 23 40 40 23 41 41 19 42 42 21 43 43 26 44 44 26 45 45 25 46 46 107.8556 118.9458 113.837 127.2172 103.2399 113.6355 106.5908 108.3921 110.2731 111.1166 106.4886 108.8819 108.5522 106.1925 113.2878 110.7938 108.8656 105.853 123.998 130.1489 112.4802 120.7189 126.8009 104.5899 126.4745 128.9345 119.277 119.2638 121.4592 120.0246 119.9473 120.0281 120.0037 120.0052 119.991 119.2797 121.198 119.5222 119.2716 122.1691 118.5527 119.9899 120.9159 119.0942 119.9869 120.9413 119.0717 120.013 121.7434 118.2407 119.9997 121.7118 118.2865 119.9887 120.0051 120.0061 119.9917 120.0261 119.9819 119.9941 120.0176 119.9883 120.004 120.0042 119.9918 120.0091 119.9945 119.9964 119.997 120.0008 120.0021 119.9929 120.0265 119.9805 119.9998 120.0237 119.9764 120.0037 120.0005 119.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 35 35 35 4 6 3 3 3 6 6 6 3 3 4 4 2 2 2 2 2 27 27 27 28 28 28 1 1 4 4 29 29 2 2 10 10 2 2 8 8 3 3 11 11 3 3 8 8 5 5 13 13 5 5 12 12 6 6 15 15 6 6 14 14 7 7 17 17 7 7 16 16 9 9 31 31 9 9 32 32 10 10 33 33 10 10 34 34 11 11 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 44 44 17 17 45 45 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 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 10 10 10 10 11 11 11 11 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 5 5 5 3 3 4 4 4 4 4 4 6 6 6 6 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 4 9 29 7 7 5 27 28 5 27 28 8 10 8 10 8 11 1 9 29 1 9 29 1 9 29 12 13 12 13 12 13 7 30 7 30 14 15 14 15 6 30 6 30 16 17 16 17 18 31 18 31 19 32 19 32 20 33 20 33 21 34 21 34 24 36 24 36 25 37 25 37 22 38 22 38 22 39 22 39 23 40 23 40 23 41 23 41 26 44 26 44 26 45 26 45 19 42 19 42 18 42 18 42 21 43 21 43 20 43 20 43 25 46 25 46 24 46 24 46 65.4219 -170.8313 -53.9196 179.9613 0.0183 90.0609 -31.6099 -145.8877 -90.0045 148.3247 34.0469 -0.0307 -179.9573 -179.9681 0.1053 0.0013 179.9968 -62.145 176.9711 54.2873 57.4531 -63.4309 173.8854 175.2929 54.409 -68.2748 148.908 -31.0633 -90.022 90.0067 33.7238 -146.2475 0.0283 -179.6155 179.9487 0.3048 -90.0964 89.9597 89.9959 -89.948 -0.0192 179.6126 179.9856 -0.3826 150.0032 -30.0129 -30.002 149.982 -179.9749 0.1825 -0.0043 -179.8469 179.9824 -0.9698 0.0118 179.0596 -179.9497 0.0927 -0.0058 -179.9634 179.9516 0.0298 0.0077 -179.9141 179.9851 -0.6542 0.0012 179.3618 -179.9864 -0.5204 -0.0024 179.4636 -0.0029 -179.9364 179.8424 -0.0911 -0.0121 179.7737 -179.0945 0.6914 0.007 -179.9784 179.9653 -0.02 -0.0107 179.9797 179.9126 -0.097 0.0023 179.8514 -179.3805 0.4686 0.0002 179.8822 -179.4839 0.3981 0.0024 -179.9274 179.936 0.0062 0.0051 179.9349 -179.7808 0.149 -0.01 -179.9885 179.9754 -0.0031 0.0119 179.9903 -179.9786 -0.0001 -0.0046 179.9909 -179.8537 0.1418 0.0033 -179.9922 -179.8788 0.1257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16007 LenP2D= 49506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.04D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00517 0.00552 0.00684 0.01455 0.01591 0.01620 0.01887 0.01927 0.01994 0.02020 0.02130 0.02147 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02161 0.02162 0.02165 0.02175 0.02184 0.02191 0.02209 0.02219 0.02239 0.02274 0.02468 0.02885 0.04085 0.04898 0.05343 0.05555 0.06463 0.07873 0.09435 0.13257 0.14565 0.15624 0.15958 0.15992 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16012 0.16019 0.16065 0.17848 0.19845 0.20679 0.21995 0.21999 0.22005 0.22010 0.22014 0.22054 0.23349 0.23523 0.23633 0.24151 0.24513 0.24842 0.24980 0.25042 0.25450 0.26762 0.30237 0.30507 0.32386 0.33915 0.34128 0.34362 0.35117 0.35126 0.35168 0.35234 0.35243 0.35259 0.35262 0.35264 0.35266 0.35270 0.35271 0.35274 0.35281 0.35286 0.35627 0.35985 0.37452 0.39269 0.40616 0.41161 0.42183 0.42219 0.42358 0.42469 0.42609 0.42994 0.43368 0.45604 0.46430 0.46471 0.46477 0.46490 0.46492 0.46517 0.46526 0.46695 0.47133 0.47619 0.48030 0.49015 0.50080 0.52969 0.55197 0.56044 0.60313 RFO step: Lambda=-2.33898180D-07. 1 2 0.00089590 0.00000055 0.00000069 0.00000065 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 R49 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 A79 A80 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.75307 1.91142 2.63078 2.79383 2.63468 2.59723 2.94721 2.09125 2.08136 2.88250 2.10519 2.66243 2.78929 2.70025 2.78791 2.05411 2.67925 2.67371 2.68893 2.68798 2.68569 2.68750 2.66902 2.07560 2.67165 2.06661 2.66716 2.07057 2.66528 2.07057 2.66598 2.07061 2.66363 2.06837 2.67413 2.07112 2.67228 2.07138 2.67223 2.07006 2.67350 2.07021 2.07117 2.06998 2.67269 2.07068 2.67459 2.07051 2.07035 1.83348 2.06334 1.94825 2.26764 1.84470 1.95134 1.91519 1.88213 1.88625 1.92694 1.90164 1.92249 1.90889 1.93001 1.91399 1.87658 1.91164 1.84947 2.18236 2.25131 1.91875 2.11183 2.25261 1.86358 2.18840 2.22932 2.09643 2.10376 2.08278 2.13283 2.07970 2.07009 2.10570 2.10733 2.07015 2.10317 2.09364 2.08627 2.09752 2.06324 2.12218 2.10447 2.09293 2.08506 2.10690 2.08026 2.09588 2.10671 2.09256 2.08388 2.10545 2.07949 2.09823 2.09457 2.09287 2.09572 2.10068 2.08981 2.09268 2.09999 2.08713 2.09600 2.09831 2.08944 2.09540 2.08761 2.09654 2.09900 2.08655 2.09811 2.09851 2.09886 2.08945 2.09487 2.10032 2.08842 2.09444 2.08487 2.09876 2.09956 0.84451 2.94928 -1.22731 -3.05686 -0.00137 0.72023 -1.37241 2.84165 -2.31693 1.87361 -0.19551 -0.00321 3.12915 3.03941 -0.11141 0.00544 -3.13479 -1.14641 3.03507 0.95784 0.96313 -1.13857 3.06739 3.04142 0.93972 -1.13752 2.87349 -0.29051 -1.29975 1.81943 0.75575 -2.40825 0.00633 3.08617 -3.12555 -0.04570 -0.74318 2.43507 2.38700 -0.71794 -0.00750 -3.08544 3.13259 0.05464 -3.01651 0.12209 0.12673 -3.01785 3.11087 -0.04634 -0.00858 3.11739 -3.11229 0.05238 0.00706 -3.11146 -3.11675 -0.01631 -0.01162 3.08882 3.11193 -0.04823 0.00567 3.12870 3.13950 0.00640 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0.00115 0.00064 0.00086 -0.00005 0.00015 0.00041 0.00061 0.00129 0.00047 0.00075 -0.00007 -0.00001 -0.00022 -0.00023 -0.00044 0.00084 0.00084 0.00108 0.00109 0.00014 0.00003 -0.00007 -0.00018 -0.00016 -0.00027 0.00006 -0.00005 -0.00030 -0.00002 0.00052 0.00080 0.00012 0.00011 -0.00067 -0.00068 0.00004 0.00003 0.00004 0.00003 -0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00010 0.00012 0.00003 -0.00003 0.00015 0.00008 -0.00001 0.00006 -0.00028 -0.00022 0.00030 0.00032 0.00031 0.00033 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00005 -0.00005 -0.00001 0.00010 0.00007 0.00008 0.00005 -0.00011 -0.00008 -0.00005 -0.00002 -0.00037 0.00001 -0.00043 -0.00005 0.00023 -0.00016 0.00021 -0.00017 0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00004 -0.00005 -0.00008 -0.00026 -0.00008 -0.00012 -0.00006 0.00000 -0.00003 0.00004 0.00000 -0.00001 -0.00015 0.00007 -0.00003 -0.00011 -0.00010 -0.00005 0.00000 -0.00003 0.00000 0.00007 -0.00004 0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00002 -0.00008 -0.00002 0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00007 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00060 -0.00022 0.00002 0.00024 0.00004 -0.00037 -0.00017 0.00005 0.00003 0.00016 0.00031 0.00004 0.00003 0.00017 -0.00017 -0.00004 -0.00004 -0.00008 0.00001 0.00007 -0.00006 -0.00001 0.00007 0.00008 0.00003 -0.00008 0.00006 -0.00013 0.00007 -0.00007 0.00005 0.00004 -0.00001 -0.00001 0.00003 -0.00007 0.00006 0.00001 -0.00002 -0.00011 0.00013 -0.00006 0.00001 0.00006 -0.00002 0.00005 -0.00003 -0.00002 -0.00007 0.00009 -0.00003 -0.00010 0.00013 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00004 0.00002 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00003 -0.00003 -0.00001 0.00051 0.00034 0.00042 -0.00085 -0.00038 -0.00006 0.00025 -0.00005 -0.00060 -0.00029 -0.00059 0.00040 0.00012 0.00090 0.00062 0.00021 0.00047 -0.00027 -0.00023 -0.00006 -0.00069 -0.00064 -0.00047 -0.00020 -0.00015 0.00001 0.00087 0.00118 0.00084 0.00114 0.00067 0.00097 -0.00025 0.00009 0.00005 0.00039 0.00080 0.00000 0.00045 -0.00035 0.00003 -0.00033 -0.00025 -0.00061 0.00080 0.00084 0.00110 0.00115 0.00025 0.00012 -0.00005 -0.00018 -0.00025 -0.00038 0.00005 -0.00008 -0.00034 -0.00005 0.00046 0.00075 0.00021 0.00013 -0.00057 -0.00064 0.00009 0.00006 0.00004 0.00001 -0.00007 -0.00003 -0.00003 0.00002 -0.00004 -0.00001 0.00009 0.00012 0.00003 -0.00005 0.00017 0.00009 -0.00001 0.00006 -0.00030 -0.00023 0.00022 0.00026 0.00030 0.00034 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00007 -0.00004 0.00002 0.00012 0.00011 0.00009 0.00008 -0.00012 -0.00010 -0.00004 -0.00002 -0.00034 0.00002 -0.00041 -0.00005 0.00024 -0.00013 0.00020 -0.00017 0.00003 0.00004 0.00000 0.00002 -0.00001 -0.00003 -0.00007 -0.00009 2.75282 1.91134 2.63066 2.79378 2.63468 2.59720 2.94725 2.09126 2.08135 2.88235 2.10526 2.66240 2.78918 2.70014 2.78786 2.05411 2.67922 2.67371 2.68900 2.68794 2.68570 2.68753 2.66900 2.07559 2.67162 2.06662 2.66708 2.07055 2.66531 2.07054 2.66597 2.07059 2.66360 2.06835 2.67413 2.07112 2.67227 2.07137 2.67226 2.07005 2.67343 2.07020 2.07115 2.06997 2.67266 2.07067 2.67457 2.07051 2.07034 1.83408 2.06311 1.94827 2.26788 1.84474 1.95096 1.91502 1.88217 1.88628 1.92710 1.90195 1.92253 1.90892 1.93018 1.91382 1.87655 1.91160 1.84939 2.18237 2.25137 1.91870 2.11182 2.25267 1.86366 2.18843 2.22924 2.09649 2.10363 2.08285 2.13277 2.07975 2.07013 2.10568 2.10732 2.07018 2.10309 2.09370 2.08629 2.09750 2.06314 2.12231 2.10440 2.09294 2.08512 2.10688 2.08031 2.09584 2.10669 2.09249 2.08397 2.10542 2.07939 2.09835 2.09459 2.09285 2.09572 2.10066 2.08980 2.09271 2.10003 2.08714 2.09595 2.09830 2.08946 2.09539 2.08762 2.09651 2.09901 2.08656 2.09811 2.09850 2.09885 2.08949 2.09484 2.10032 2.08844 2.09442 2.08490 2.09873 2.09955 0.84502 2.94963 -1.22689 -3.05771 -0.00175 0.72018 -1.37216 2.84160 -2.31753 1.87332 -0.19611 -0.00282 3.12927 3.04031 -0.11079 0.00565 -3.13432 -1.14669 3.03484 0.95778 0.96245 -1.13921 3.06691 3.04122 0.93956 -1.13750 2.87437 -0.28934 -1.29891 1.82057 0.75642 -2.40729 0.00607 3.08627 -3.12550 -0.04531 -0.74237 2.43507 2.38745 -0.71829 -0.00747 -3.08578 3.13233 0.05403 -3.01572 0.12294 0.12784 -3.01670 3.11112 -0.04623 -0.00863 3.11721 -3.11254 0.05199 0.00711 -3.11154 -3.11709 -0.01636 -0.01116 3.08957 3.11214 -0.04809 0.00510 3.12805 3.13959 0.00646 0.00088 -3.13226 -3.13705 0.01100 0.00166 -3.13348 0.00269 3.13631 -3.12321 0.01040 0.00031 -3.13517 3.11817 -0.01731 0.00704 3.13612 -3.09387 0.03520 0.00511 3.13772 -3.11767 0.01493 -0.00242 -3.14075 3.13076 -0.00758 -0.00268 3.14155 3.13239 -0.00657 0.00478 3.13725 -3.12883 0.00364 -0.00629 -3.13874 3.12918 -0.00328 0.00330 3.14021 -3.12571 0.01120 -0.00934 3.13694 3.14127 0.00436 0.00140 -3.14043 3.13973 -0.00210 0.00113 -3.14023 3.14008 -0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000023 0.003701 0.000896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.050681e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 5 35 3 4 6 7 5 27 28 9 29 8 10 8 11 30 12 13 14 15 16 17 18 31 19 32 20 33 21 34 24 36 25 37 22 38 22 39 23 40 23 41 42 43 26 44 26 45 46 1.4569 1.0115 1.3921 1.4784 1.3942 1.3744 1.5596 1.1066 1.1014 1.5254 1.114 1.4089 1.476 1.4289 1.4753 1.087 1.4178 1.4149 1.4229 1.4224 1.4212 1.4222 1.4124 1.0984 1.4138 1.0936 1.4114 1.0957 1.4104 1.0957 1.4108 1.0957 1.4095 1.0945 1.4151 1.096 1.4141 1.0961 1.4141 1.0954 1.4148 1.0955 1.096 1.0954 1.4143 1.0958 1.4153 1.0957 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 A79 A80 5 3 3 4 2 2 2 2 5 5 27 1 1 1 4 4 9 2 2 8 3 3 8 6 6 7 5 5 12 6 6 14 7 7 16 9 9 18 9 9 19 10 10 20 10 10 21 11 11 24 11 11 25 12 12 22 13 13 22 14 14 23 15 15 23 18 18 19 20 20 21 16 16 26 17 17 26 24 24 25 1 2 2 2 3 4 4 4 4 4 4 5 5 5 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 26 26 26 35 4 6 6 7 5 27 28 27 28 28 4 9 29 9 29 29 8 10 10 8 11 11 7 30 30 12 13 13 14 15 15 16 17 17 18 31 31 19 32 32 20 33 33 21 34 34 24 36 36 25 37 37 22 38 38 22 39 39 23 40 40 23 41 41 19 42 42 21 43 43 26 44 44 26 45 45 25 46 46 105.0505 118.2204 111.6263 129.9262 105.6933 111.8033 109.7322 107.8379 108.0741 110.4053 108.956 110.1504 109.3711 110.5813 109.6636 107.5204 109.5292 105.967 125.0402 128.9903 109.9365 120.9987 129.0648 106.7752 125.3861 127.7309 120.1165 120.5366 119.3347 122.2024 119.1579 118.6073 120.6475 120.7413 118.6109 120.5027 119.9567 119.5346 120.1793 118.2152 121.5919 120.577 119.9162 119.4653 120.7164 119.1901 120.085 120.7058 119.895 119.3975 120.6334 119.1458 120.2197 120.0098 119.9126 120.076 120.3602 119.7371 119.9018 120.3205 119.5837 120.0919 120.2242 119.7161 120.0577 119.6111 120.1231 120.2637 119.5504 120.213 120.236 120.2559 119.7167 120.0272 120.3397 119.6574 120.0027 119.4541 120.2499 120.296 -DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 35 35 35 4 6 3 3 3 6 6 6 3 3 4 4 2 2 2 2 2 27 27 27 28 28 28 1 1 4 4 29 29 2 2 10 10 2 2 8 8 3 3 11 11 3 3 8 8 5 5 13 13 5 5 12 12 6 6 15 15 6 6 14 14 7 7 17 17 7 7 16 16 9 9 31 31 9 9 32 32 10 10 33 33 10 10 34 34 11 11 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 44 44 17 17 45 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 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 10 10 10 10 11 11 11 11 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 5 5 5 3 3 4 4 4 4 4 4 6 6 6 6 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 4 9 29 7 7 5 27 28 5 27 28 8 10 8 10 8 11 1 9 29 1 9 29 1 9 29 12 13 12 13 12 13 7 30 7 30 14 15 14 15 6 30 6 30 16 17 16 17 18 31 18 31 19 32 19 32 20 33 20 33 21 34 21 34 24 36 24 36 25 37 25 37 22 38 22 38 22 39 22 39 23 40 23 40 23 41 23 41 26 44 26 44 26 45 26 45 19 42 19 42 18 42 18 42 21 43 21 43 20 43 20 43 25 46 25 46 24 46 24 48.387 168.9816 -70.3195 -175.1454 -0.0785 41.2663 -78.6334 162.8145 -132.7502 107.3501 -11.202 -0.1842 179.287 174.1454 -6.3835 0.3118 -179.6101 -65.6847 173.8967 54.8801 55.1835 -65.2351 175.7483 174.2603 53.8418 -65.1749 164.6391 -16.6452 -74.4701 104.2457 43.3014 -137.9828 0.3624 176.8247 -179.0806 -2.6182 -42.5809 139.5193 136.765 -41.1348 -0.4297 -176.7829 179.484 3.1309 -172.8335 6.9954 7.2612 -172.91 178.2395 -2.6553 -0.4917 178.6135 -178.3211 3.001 0.4046 -178.2733 -178.5767 -0.9344 -0.6658 176.9765 178.3007 -2.7632 0.3249 179.261 179.8803 0.3668 0.0479 -179.4657 -179.7356 0.6316 0.0966 -179.5361 0.1567 179.6981 -178.9523 0.5891 0.0159 -179.6291 178.6482 -0.9967 0.4043 179.6831 -177.2486 2.0302 0.2801 179.7628 -178.6465 0.8362 -0.1359 -179.951 179.3801 -0.435 -0.154 179.9935 179.4748 -0.3777 0.2668 179.745 -179.2739 0.2043 -0.3534 -179.8308 179.291 -0.1865 0.2088 179.9192 -179.0664 0.6441 -0.549 179.7406 179.9701 0.2597 0.0788 -179.9357 179.8933 -0.1212 0.0653 -179.9202 179.9173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.25889999999976 AuxInfo=1/0/N:26,23,22,24,25,20,21,18,19,16,17,14,15,12,13,8,4,11,10,9,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:46ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s2;s3;s6s7;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18s19;s20s21;s16;s17;s24s25;s4;s4;s5;s8;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923750 0.000000 3.117485 1.343865 0.000000 2.411746 1.445309 2.403117 0.000000 1.428252 2.495103 3.273503 1.535353 0.000000 3.969486 1.364041 2.268968 2.516814 3.389233 0.000000 4.182372 2.101895 1.337428 3.479743 4.316929 2.202100 0.000000 4.662700 2.184224 2.284213 3.597519 4.435247 1.373543 1.409665 0.000000 2.387538 3.835734 4.619549 2.545417 1.512028 4.722999 5.752908 5.867562 0.000000 4.663313 2.478759 3.639989 3.045453 3.721476 1.443039 3.627378 2.554402 4.802623 0.000000 5.129208 3.482021 2.411121 4.777303 5.534831 3.604112 1.436133 2.544620 6.955737 4.997002 0.000000 3.616909 4.613848 5.624314 3.356751 2.500294 5.216250 6.639471 6.492424 1.384716 4.899794 7.944042 0.000000 2.734530 4.650011 5.142521 3.356425 2.500107 5.742631 6.398620 6.767882 1.384693 6.021626 7.445390 2.415817 0.000000 5.712732 3.342500 4.486089 3.695098 4.620155 2.457910 4.486717 3.423418 5.455811 1.394622 5.806786 5.370578 6.641931 0.000000 4.748551 3.340395 4.483687 3.693719 3.813303 2.456891 4.484600 3.421945 4.796528 1.394551 5.804587 4.689378 6.122696 2.415836 0.000000 6.467741 4.514008 3.622368 5.883763 6.755757 4.314537 2.451882 3.039864 8.187841 5.565913 1.394903 9.089595 8.746977 6.201012 6.430162 0.000000 5.024475 4.153839 2.882841 5.227828 5.760134 4.600730 2.451918 3.736824 7.104137 6.027440 1.394923 8.244496 7.370983 6.933987 6.717657 2.415951 0.000000 4.733113 5.921395 6.883305 4.584305 3.782149 6.567820 7.960402 7.855612 2.398422 6.201217 9.242643 1.394879 2.789799 6.523597 5.978608 10.407188 9.479824 0.000000 4.098442 5.949552 6.495475 4.583976 3.781972 6.993185 7.760586 8.084736 2.398316 7.120925 8.817652 2.789625 1.394894 7.604595 7.158358 10.109250 8.730682 2.416071 0.000000 6.658204 4.606399 5.819057 4.733376 5.434806 3.735998 5.836492 4.701559 6.034040 2.415681 7.155465 5.626683 7.293892 1.394908 2.789730 7.503585 8.284870 6.629179 8.092488 0.000000 5.851789 4.604769 5.817112 4.732195 4.767728 3.735227 5.834778 4.700403 5.445096 2.415525 7.153602 4.980514 6.824328 2.789598 1.394841 7.693979 8.104589 6.093537 7.674567 2.415954 0.000000 4.925305 6.489677 7.256521 5.087917 4.281272 7.347241 8.452090 8.562364 2.769245 7.197429 9.630452 2.415753 2.415983 7.553065 7.097032 10.867149 9.694909 1.394750 1.394960 7.801190 7.360449 0.000000 6.718329 5.122013 6.381114 5.174494 5.498195 4.232378 6.404814 5.224127 6.029250 2.789340 7.741331 5.444390 7.377659 2.415986 2.415974 8.165535 8.800061 6.421357 8.125518 1.394916 1.394829 7.708659 0.000000 7.502716 5.810035 4.788143 7.135865 7.949182 5.693496 3.729589 4.415172 9.369307 6.953107 2.416115 10.343833 9.822514 7.585769 7.773750 1.394804 2.789851 11.646042 11.185494 8.879215 9.040286 12.028613 9.535806 0.000000 6.301071 5.534809 4.256156 6.605412 7.122336 5.913302 3.729544 4.921034 8.438668 7.327776 2.416001 9.609642 8.619890 8.195830 8.013186 2.789598 1.394839 10.825297 9.957006 9.548617 9.392232 10.981023 10.084497 2.416041 0.000000 7.431442 6.235780 5.042072 7.444894 8.107578 6.371138 4.225905 5.194345 9.479910 7.726819 2.789772 10.576233 9.766155 8.479557 8.477203 2.415769 2.416040 11.835058 11.116983 9.812037 9.809934 12.080192 10.413536 1.394786 1.394966 0.000000 2.654245 2.049784 2.487429 1.098276 2.175332 3.303111 3.738521 4.174130 2.833533 4.001187 4.854700 3.830726 3.196877 4.483437 4.770013 5.996859 5.136903 4.864375 4.382491 5.562464 5.795846 5.091816 6.138988 7.153661 6.449771 7.347986 0.000000 3.368452 2.070830 3.232402 1.095550 2.183922 2.689383 4.128909 3.947919 2.776885 2.738782 5.494091 3.156596 3.738605 3.029636 3.462742 6.453447 6.113987 4.315539 4.757766 3.917619 4.261325 4.995854 4.454049 7.765448 7.485693 8.215591 1.757682 0.000000 2.028515 2.736630 3.664437 2.180381 1.096235 3.208738 4.442612 4.279158 2.135388 3.278213 5.706887 2.630776 3.329835 4.330761 3.012775 6.846330 6.051810 3.995286 4.486575 5.009629 3.926367 4.750279 4.840128 8.076507 7.414956 8.323721 3.086202 2.588069 0.000000 5.643042 3.235415 3.328321 4.613640 5.396886 2.195992 2.252316 1.081494 6.823795 2.956121 2.965721 7.347933 7.786943 3.687178 3.682600 3.000547 4.254211 8.719194 9.092232 4.824927 4.821360 9.505796 5.301382 4.302578 5.254249 5.273870 5.232461 4.855652 5.107217 0.000000 3.988889 4.480181 5.641047 3.424927 2.714965 4.800161 6.489352 6.116988 2.157751 4.227454 7.857899 1.086312 3.403381 4.669043 3.854371 8.907930 8.313285 2.149208 3.875909 4.765644 3.970708 3.396973 4.437912 10.213556 9.699267 10.567811 4.143442 3.044682 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6.469148 9.594137 7.769977 8.964800 8.724532 5.086956 5.012467 2.502597 11.667930 10.240926 11.360849 11.177933 11.949787 12.318778 4.347103 0.000000 7.842938 7.514766 6.240613 8.694429 8.682552 7.645527 5.419989 6.416603 10.124862 9.010003 3.944697 11.170945 10.582481 10.070418 9.439938 3.442977 3.443642 12.499699 11.976801 11.354934 10.798061 12.872075 11.691398 2.182164 2.183563 1.095584 8.980119 9.553684 8.514606 6.447432 11.041884 9.932178 9.990543 8.832036 6.918578 4.341597 4.348948 13.326255 12.445682 12.187906 11.255785 13.941886 12.742130 2.514585 2.515901 0.000000 0.2216512 0.1272009 0.0839876 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= 283 283 283 283 283 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 15832 LenP2D= 48561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.00D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 282 282 283 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1071.29943346130 -1071.39120279445 -0.091769333153 -1071.62344828325 -0.232245488798 -1071.66283267379 -0.039384390544 -1071.69791250050 -0.035079826708 -1071.70116175034 -0.003249249841 -1071.70132069896 -0.000158948612 -1071.70138543655 -0.000064737594 -1071.70139104591 -0.000005609356 -1071.70129838844 0.000092657461 -1071.70131277682 -0.000014388373 -1071.70131069200 0.000002084817 -1071.70131316037 -0.000002468370 -1071.70131323067 -0.000000070296 -1071.70131323167 -0.000000001000 -1071.70131323176 -0.000000000095 -1071.70131323183 -0.000000000070 -1071.70131323 17 1.068143350480e+03 -6.696301233331e+03 2.454777865294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. 6.45482365e-01 -1.42403037e+00 -3.62133992e-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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 7 7 6 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 1 0.001265688 0.027233618 0.007311247 0.041431052 0.002887355 -0.005333024 -0.004742514 0.028153032 -0.003063912 0.011283084 -0.003760245 -0.015361202 0.003996407 -0.004619855 0.002347407 0.000057667 -0.006896264 0.001755442 -0.027766645 -0.005699933 0.005432302 -0.014812516 -0.012848846 0.002532246 -0.031279593 -0.009740321 0.005090884 0.001336522 0.001717057 -0.000564939 0.002135219 -0.000323092 -0.000012578 0.010614717 -0.011507390 0.000348797 0.000294146 0.019649747 -0.008412504 0.000350790 -0.005292992 -0.013159173 0.005002585 0.000517177 0.012856709 -0.011178705 -0.010340373 -0.001994004 -0.001588953 0.017261846 0.004199552 0.009922027 -0.008705445 -0.000003368 0.002334381 0.009847101 -0.003032293 0.002547747 -0.006372972 -0.009016218 0.005131519 -0.002063025 0.010324314 0.012751945 0.004644336 -0.002733864 0.009139757 -0.009753104 0.000759255 -0.007275256 -0.006981865 -0.001688195 -0.000241431 0.009027246 0.002050754 -0.014061979 0.005181571 0.000630040 0.001260733 0.005781202 0.001260064 0.005377800 -0.004330801 -0.000185403 0.003880573 -0.014934503 0.000027580 -0.002732028 -0.001544887 0.001348168 -0.002593219 -0.006456472 0.002654028 -0.007107085 -0.000258200 0.003477007 -0.004209614 0.002855702 -0.003540269 -0.003457310 0.004046417 0.003401273 -0.017761747 0.000111028 0.003422185 0.004615615 -0.004816315 -0.001735719 0.007107268 -0.000843434 -0.000597725 0.005401592 -0.004088105 0.000402750 0.001065317 0.006379821 -0.001608032 0.001302127 -0.003646271 -0.005263614 0.002773027 -0.001235556 0.005723940 0.006448259 0.002109390 -0.001210019 0.004451073 -0.004956409 0.000464179 -0.005101388 -0.003987248 -0.001512650 -0.000942087 0.006270215 0.001844959 -0.006426566 0.002330061 0.000363623 0.041431052 0.008732157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.73790467530 -1071.73796285853 -0.000058183234 -1071.73796257899 0.000000279540 -1071.73796319354 -0.000000614545 -1071.73796323062 -0.000000037078 -1071.73796324303 -0.000000012417 -1071.73796324330 -0.000000000272 -1071.73796324332 -0.000000000020 -1071.73796324336 -0.000000000038 -1071.73796324 9 1.066239941208e+03 -6.599356400126e+03 2.407384401284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 V V -18.732338 -14.087516 -14.032422 -9.959683 -9.956801 -9.949631 -9.942473 -9.940684 -9.924626 -9.923126 -9.923075 -9.923006 -9.922723 -9.922397 -9.910023 -9.909073 -9.909058 -9.908592 -9.907620 -9.906959 -9.904626 -9.903512 -9.903191 -9.901631 -9.900399 -9.894154 -0.975843 -0.909976 -0.803046 -0.791910 -0.773735 -0.768695 -0.742579 -0.704644 -0.692128 -0.685716 -0.684376 -0.675150 -0.668397 -0.646678 -0.590496 -0.581968 -0.570987 -0.556961 -0.549899 -0.541943 -0.529624 -0.516124 -0.507196 -0.491831 -0.464069 -0.460067 -0.451244 -0.447839 -0.429046 -0.424325 -0.415218 -0.407090 -0.405660 -0.399753 -0.396677 -0.392257 -0.389003 -0.380478 -0.377682 -0.373574 -0.367393 -0.366277 -0.360442 -0.355688 -0.343028 -0.327779 -0.325454 -0.318106 -0.313640 -0.309574 -0.306393 -0.301295 -0.295779 -0.286021 -0.269485 -0.254655 -0.244269 -0.239911 -0.228050 -0.222254 -0.218704 -0.217674 -0.203837 -0.198414 -0.074032 -0.061087 -0.054800 -0.038455 -0.035891 -0.031277 -0.006829 0.031859 0.068796 0.074931 0.079274 0.087453 0.090418 0.101217 0.102614 0.106019 0.107981 0.114531 0.116805 0.122775 0.128104 0.128927 0.129641 0.131636 0.137924 0.140190 0.143597 0.151467 0.156631 0.158914 0.166125 0.175478 0.179732 0.183702 0.194199 0.195655 0.198595 0.206544 0.208675 0.212666 0.214214 0.221598 0.224979 0.232979 0.240348 0.244806 0.249555 0.260904 0.266000 0.269143 0.270546 0.272906 0.279282 0.285382 0.289113 0.291241 0.292616 0.304083 0.309065 0.312379 0.319338 0.324022 0.327364 0.329857 0.336655 0.341302 0.345720 0.349226 0.353487 0.355254 0.359613 0.364450 0.366091 0.368773 0.373001 0.374209 0.378017 0.383657 0.385840 0.391464 0.395944 0.401980 0.403811 0.405639 0.406975 0.411053 0.413466 0.420526 0.424324 0.426392 0.431794 0.433331 0.439904 0.443055 0.444368 0.446366 0.453034 0.466700 0.482582 0.484127 0.489752 0.494909 0.500262 0.514493 0.524004 0.532981 0.537796 0.539840 0.555850 0.562879 0.580417 0.582060 0.599966 0.610424 0.613292 0.618370 0.625827 0.627625 0.633594 0.642369 0.649651 0.653671 0.664350 0.671521 0.677044 0.700054 0.706797 0.716495 0.723228 0.732291 0.754265 0.770136 0.782212 0.797853 0.824032 0.837323 0.879096 0.893696 0.901847 0.910624 0.915699 0.920101 0.928978 0.932334 0.945727 0.951296 0.962077 0.965156 0.983986 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0.87082 0.08555 0.12982 0.13951 1.17442 0.81417 0.75522 0.53351 0.93419 0.85663 0.81071 0.13002 0.08290 0.15002 1.17442 0.81416 0.75628 0.53374 0.84845 0.89751 0.85427 0.15125 0.14748 0.05591 1.17441 0.81411 0.75365 0.53060 0.92021 0.91268 0.77242 0.11204 0.02099 0.23716 1.17441 0.81413 0.75421 0.53244 0.90554 0.93115 0.76776 -0.02364 0.15591 0.22387 1.17442 0.81416 0.75596 0.52875 0.92585 0.90625 0.76834 0.12560 0.02079 0.21915 0.50844 0.23534 0.51219 0.22786 0.51281 0.27868 0.51259 0.22419 0.51624 0.25510 0.50990 0.20107 0.51660 0.23310 0.51518 0.23631 0.45785 0.17843 0.51819 0.26002 0.51451 0.23368 0.51643 0.26000 0.51617 0.25954 0.51552 0.25116 0.51545 0.25301 0.51611 0.25773 0.51529 0.24973 0.51624 0.25812 0.51596 0.25540 0.51579 0.25461 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 46 O N N C 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 H -0.478984 -0.176368 -0.189332 -0.441096 -0.182274 0.318512 0.143885 -0.530099 0.419338 0.309583 0.327898 -0.412429 -0.398855 -0.360398 -0.391011 -0.368082 -0.360582 -0.232405 -0.220673 -0.245338 -0.232169 -0.241793 -0.233479 -0.248263 -0.235771 -0.239275 0.256221 0.259948 0.208500 0.263225 0.228654 0.289037 0.250303 0.248512 0.363725 0.221789 0.251811 0.223573 0.224286 0.233318 0.231549 0.226155 0.234980 0.225641 0.228639 0.229594 0.00000 1.85966464e-01 -1.74457707e+00 3.23470901e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4727 -4.4343 0.0822 4.4602 -133.2662 -143.2519 -152.2744 -6.4893 -6.2508 -7.7768 9.6646 -0.3210 -9.3436 -6.4893 -6.2508 -7.7768 -43.4857 -70.8947 -5.4118 1.0064 14.6839 19.4697 13.9785 -14.2002 -3.6161 4.9643 -9347.9645 -5562.2885 -537.0326 -127.0228 98.2550 -387.4227 -234.4423 274.0696 -20.6397 -2440.0317 -1941.5932 -1069.2697 -69.0600 -33.0582 -49.2296 0 -1071.7379632 5.857E-9 3.304E-5 7.1854146,-0.238688,-6.9467266,-4.8246401,-4.6473119,-5.7818381 C01 [X(C23H20N2O1)] 0.1859665 -1.7445771 0.0323471 @ 0.000002249 -0.000181404 0.000027832 -0.000036678 -0.000036908 -0.000009787 0.000088118 -0.000013474 0.000066695 0.000056495 -0.000024292 -0.000069297 0.000005284 0.000171408 -0.000006207 0.000024948 -0.000037032 0.000055944 -0.000022966 -0.000035291 0.000017118 0.000029169 0.000071607 -0.000077940 -0.000009330 -0.000074171 -0.000007579 -0.000086838 -0.000002311 0.000006718 0.000022016 -0.000010522 -0.000025511 -0.000024380 -0.000021286 -0.000003336 0.000007626 0.000024316 0.000007274 0.000042880 -0.000008361 -0.000036382 -0.000014950 0.000044339 -0.000002652 -0.000005289 -0.000009372 0.000016514 -0.000010390 0.000032360 -0.000017900 -0.000003872 0.000014685 -0.000000748 -0.000004883 -0.000003651 0.000011282 -0.000026859 0.000040933 0.000008124 0.000037611 -0.000014126 -0.000002260 -0.000005236 -0.000001782 -0.000004407 -0.000029355 -0.000010970 0.000023508 -0.000004640 0.000011014 -0.000006939 0.000007727 -0.000010860 0.000000489 0.000015249 -0.000011253 -0.000005302 -0.000028794 0.000019972 -0.000000812 -0.000017321 0.000000330 0.000011342 0.000000287 -0.000007469 0.000020369 -0.000006485 0.000011825 0.000017316 0.000004326 0.000011370 -0.000003561 -0.000010348 -0.000012853 -0.000009109 0.000008950 -0.000002982 0.000020598 0.000022113 -0.000002117 0.000005196 -0.000013032 0.000087546 -0.000025984 0.000005939 0.000012816 -0.000005092 0.000000838 -0.000014685 0.000002204 -0.000005129 0.000004455 -0.000001131 -0.000002128 -0.000006779 0.000002132 -0.000000206 -0.000006648 0.000013932 -0.000002606 0.000001166 -0.000006067 -0.000008854 -0.000009602 -0.000001877 -0.000001822 0.000005265 0.000008015 -0.000000035 0.000012694 -0.000004789 -0.000005781 -0.000006437 -0.000005415 0.000006382 -0.000001465 -0.000002518 320.25889999999976 AuxInfo=1/0/N:26,23,22,24,25,20,21,18,19,16,17,14,15,12,13,8,4,11,10,9,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:46ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s2;s3;s6s7;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18s19;s20s21;s16;s17;s24s25;s4;s4;s5;s8;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000131437 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C23H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.25889999999976 0 1 AuxInfo=1/0/N:26,23,22,24,25,20,21,18,19,16,17,14,15,12,13,8,4,11,10,9,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:46ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s2;s3;s6s7;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18s19;s20s21;s16;s17;s24s25;s4;s4;s5;s8;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12721.inp" -scrdir="/scratch/" chk=000131437-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 000131437 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 16 14 14 12 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 1 15.9949146 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 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 1.0078250 0 2 2 0 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 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 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| 0.000322 0.000059 0.084189 0.025511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.026086e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2053.9941433890 300 704 300 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 46 46 46 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 0 320.25889999999976 AuxInfo=1/0/N:26,23,22,24,25,20,21,18,19,16,17,14,15,12,13,8,4,11,10,9,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:46ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s2;s3;s6s7;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18s19;s20s21;s16;s17;s24s25;s4;s4;s5;s8;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.003982 0.000000 2.701134 1.392147 0.000000 2.473907 1.478432 2.463804 0.000000 1.456863 2.516133 2.882343 1.559598 0.000000 4.368868 1.394212 2.304903 2.602963 3.749546 0.000000 4.018879 2.205021 1.374394 3.598494 4.143238 2.277905 0.000000 4.867663 2.238196 2.295654 3.692160 4.581639 1.408897 1.428910 0.000000 2.433787 3.839714 4.366218 2.521915 1.525353 4.986768 5.646085 5.986691 0.000000 5.405347 2.546679 3.721783 3.194071 4.486369 1.476029 3.726809 2.603947 5.420965 0.000000 4.762037 3.617881 2.480727 4.917168 5.215023 3.724069 1.475297 2.622076 6.729560 5.136898 0.000000 3.747258 4.518266 5.300611 3.212889 2.550904 5.399391 6.454691 6.535957 1.417799 5.494544 7.647047 0.000000 2.757465 4.802787 5.126073 3.491471 2.553749 6.064504 6.483505 6.998016 1.414868 6.577571 7.433255 2.444898 0.000000 5.719288 3.152582 4.461473 3.280742 4.733813 2.538086 4.737094 3.782769 5.356344 1.422921 6.173543 5.342674 6.377484 0.000000 6.502368 3.717700 4.741311 4.416043 5.514371 2.499560 4.474127 3.166916 6.425782 1.422419 5.745805 6.297402 7.688774 2.446665 0.000000 6.137935 4.710336 3.767684 6.107960 6.484489 4.452903 2.516729 3.105832 8.009159 5.701700 1.421204 8.824825 8.793345 6.859411 6.026247 0.000000 4.503074 4.274136 2.914110 5.317909 5.327928 4.757338 2.518731 3.878599 6.766996 6.224675 1.422163 7.860484 7.236328 7.126213 6.976930 2.445014 0.000000 4.877954 5.853601 6.647264 4.475021 3.852519 6.720221 7.835713 7.905740 2.457194 6.684404 9.022276 1.412382 2.827920 6.340848 7.459298 10.222648 9.173137 0.000000 4.164332 6.075748 6.508700 4.678367 3.852675 7.265625 7.859555 8.292139 2.451889 7.600085 8.841896 2.820228 1.413778 7.234689 8.666527 10.195774 8.644157 2.445343 0.000000 6.988383 4.528773 5.853520 4.517652 5.885910 3.826369 6.067659 4.990035 6.291572 2.461706 7.487862 6.010370 7.318540 1.411402 2.822190 8.063488 8.499815 6.816578 7.994433 0.000000 7.644076 4.939381 6.069519 5.400331 6.532721 3.800947 5.863948 4.540048 7.227016 2.462112 7.138203 6.877335 8.488139 2.824385 1.410405 7.366250 8.374066 7.872214 9.313034 2.444279 0.000000 5.048378 6.524658 7.168218 5.084151 4.364803 7.552890 8.457678 8.694972 2.839784 7.650458 9.557345 2.448781 2.453456 7.221493 8.569897 10.846558 9.523580 1.415087 1.414113 7.771795 9.042235 0.000000 7.859617 5.272736 6.543112 5.446117 6.695888 4.324527 6.548135 5.303406 7.169176 2.849133 7.911848 6.747418 8.324470 2.450886 2.449420 8.291001 9.057533 7.573755 9.007862 1.414085 1.414755 8.673194 0.000000 7.073761 6.014604 4.939209 7.359910 7.599974 5.852057 3.812409 4.514982 9.115356 7.111817 2.461246 10.003624 9.802506 8.255945 7.406307 1.410776 2.822827 11.390699 11.214758 9.463082 8.730023 11.946348 9.680450 0.000000 5.712058 5.678093 4.322107 6.717448 6.639041 6.085402 3.812160 5.076054 8.044376 7.536078 2.460119 9.162458 8.432872 8.477775 8.196655 2.821155 1.409534 10.457451 9.824408 9.836334 9.593874 10.758178 10.343036 2.443791 0.000000 6.899588 6.426611 5.168799 7.628363 7.673392 6.553600 4.324405 5.340947 9.137698 7.927225 2.849113 10.161246 9.649340 8.983935 8.391096 2.449761 2.450585 11.503683 11.054220 10.274996 9.759351 11.913003 10.629654 1.414329 1.415333 0.000000 2.667840 2.124899 2.896208 1.106642 2.174378 3.230750 4.076333 4.263162 2.782455 3.768033 5.311791 3.636819 3.341852 3.527292 5.117180 6.559843 5.567704 4.695369 4.470182 4.739832 6.017890 5.045142 5.865487 7.762225 6.943308 7.934742 0.000000 3.424347 2.096777 3.344044 1.101408 2.200742 2.718574 4.278071 4.027858 2.723132 2.774031 5.687251 2.898978 3.862077 2.659489 3.888232 6.754642 6.249857 4.099965 4.828624 3.706302 4.669605 4.929959 4.597774 8.073054 7.654252 8.472599 1.797118 0.000000 2.122394 2.703430 3.019220 2.172434 1.114020 3.696101 4.057594 4.415328 2.168832 4.421955 5.089796 2.745889 3.366802 4.929959 5.209871 6.237844 5.325248 4.118873 4.554827 6.025487 6.260050 4.860274 6.618618 7.352074 6.593412 7.512419 3.078055 2.543051 0.000000 5.945025 3.289327 3.345747 4.713022 5.636125 2.222662 2.263696 1.086991 7.021019 2.978875 3.037786 7.484905 8.066180 4.210508 3.134687 3.014984 4.425831 8.846085 9.343560 5.233747 4.413080 9.694541 5.323642 4.373689 5.441515 5.428228 5.270085 4.930306 5.400261 0.000000 4.134671 4.290179 5.190825 3.196501 2.756763 4.938623 6.184901 6.084560 2.184439 4.890059 7.430999 1.098362 3.441852 4.875008 5.504698 8.494086 7.819639 2.175007 3.918448 5.459909 6.034026 3.440991 6.012951 9.720365 9.134901 10.013768 3.875924 2.645187 2.589916 6.950269 0.000000 2.342659 4.780336 4.839479 3.653340 2.730105 6.133027 6.208893 6.909817 2.158911 6.843064 7.005813 3.425772 1.093602 6.713104 8.031222 8.406835 6.635489 3.921065 2.194229 7.781215 8.945037 3.453538 8.836427 9.320713 7.760115 9.042130 3.349652 4.287192 3.637603 7.995365 4.331524 0.000000 5.232029 2.959381 4.215306 2.852505 4.381439 2.772233 4.707617 4.020760 4.929052 2.186414 6.121134 5.104425 5.767743 1.095701 3.443087 6.965884 6.904120 6.051944 6.621382 2.171181 3.919303 6.749407 3.438693 8.323953 8.271527 8.909255 2.772344 2.424038 4.818979 4.613492 4.860697 6.019812 0.000000 6.626618 3.934336 4.708004 4.833752 5.738726 2.697051 4.217921 2.926904 6.788421 2.178086 5.326789 6.718325 8.086364 3.438716 1.095697 5.432706 6.619771 7.954527 9.139746 3.917782 2.176956 9.086454 3.442264 6.763185 7.746931 7.816603 5.644257 4.456941 5.267260 2.710306 5.883008 8.376580 4.348939 0.000000 1.011480 2.503436 1.824438 2.508249 1.977584 3.810912 3.091635 4.082498 3.276712 5.029764 3.763482 4.496834 3.725118 5.507123 6.110908 5.152417 3.534309 5.723534 5.138382 6.854229 7.349081 5.991709 7.674874 6.088932 4.796593 5.948502 2.762117 3.551814 2.410915 5.141737 4.708805 3.268637 5.070732 6.148913 0.000000 6.635258 4.761953 4.101736 6.220212 6.757264 4.187062 2.738054 2.782174 8.267610 5.242357 2.184653 8.941421 9.175106 6.469677 5.357928 1.095718 3.441900 10.347567 10.550575 7.560279 6.632249 11.084524 7.637362 2.169898 3.916802 3.437793 6.742930 6.709621 6.442863 2.337288 8.495587 8.898290 6.727608 4.692278 5.683466 0.000000 3.609789 3.947999 2.568590 4.744000 4.613671 4.730966 2.727294 4.150980 5.968257 6.196775 2.176417 7.157827 6.300686 6.947551 7.108376 3.435583 1.094533 8.411753 7.695213 8.351628 8.485200 8.649893 9.040486 3.917334 2.176649 3.443042 4.889445 5.761494 4.764137 4.900917 7.246630 5.630565 6.595613 6.880169 2.692031 4.345894 0.000000 5.860123 6.548951 7.442879 5.230580 4.726814 7.259031 8.553433 8.485907 3.448255 7.037576 9.786573 2.177129 3.923877 6.659609 7.653555 10.920820 10.035044 1.095992 3.440176 6.932052 7.896982 2.181319 7.553768 12.124542 11.331475 12.318489 5.529755 4.673908 4.837711 9.360964 2.500392 5.016909 6.501091 8.168023 6.659145 10.962363 9.329710 0.000000 4.784172 6.901091 7.223942 5.539449 4.728718 8.141428 8.594338 9.119930 3.442703 8.532645 9.491620 3.916320 2.176605 8.120475 9.654724 10.878322 9.164524 3.439279 1.096125 8.892895 10.315350 2.178680 9.967636 11.831694 10.277394 11.566111 5.188892 5.781548 5.490351 10.185992 5.014492 2.530514 7.423704 10.137420 5.750540 11.303328 8.158582 4.347194 0.000000 7.460667 5.231583 6.563778 5.004553 6.371088 4.707426 6.896978 5.908738 6.576298 3.450138 8.320251 6.253766 7.464758 2.172235 3.917566 8.964372 9.251820 6.876197 7.994018 1.095427 3.439021 7.727092 2.180120 10.353537 10.602411 11.108292 5.028940 4.183566 6.646858 6.200213 5.829499 7.956646 2.491409 5.013181 7.415043 8.509198 9.023288 6.954824 8.827932 0.000000 8.523938 5.854079 6.903617 6.369480 7.402420 4.671367 6.577918 5.226533 8.100876 3.451090 7.757075 7.670893 9.406478 3.919886 2.172836 7.828924 9.047452 8.642379 10.214770 3.438806 1.095509 9.875409 2.180425 9.141052 10.202116 10.251638 7.050572 5.638866 7.015276 4.941024 6.751667 9.890750 5.014759 2.502747 8.212238 7.003778 9.243096 8.580824 11.241439 4.347350 0.000000 6.111161 7.591753 8.256823 6.139467 5.460804 8.590316 9.547579 9.760862 3.935799 8.608810 10.650493 3.442453 3.447024 8.095937 9.496718 11.942041 10.599042 2.181847 2.182476 8.531189 9.874277 1.096018 9.421636 13.039901 11.821046 12.991291 6.051029 5.928652 5.935887 10.749903 4.345712 4.363681 7.622278 10.048606 7.065676 12.174805 9.708705 2.514391 2.512924 8.391134 10.685372 0.000000 8.865597 6.349361 7.633164 6.438445 7.657781 5.419860 7.638473 6.376303 8.010101 3.944517 8.991333 7.464865 9.143620 3.443500 3.442400 9.327376 10.149234 8.156723 9.717320 2.181384 2.182234 9.270169 1.095385 10.706364 11.427996 11.687603 6.818038 5.533517 7.578737 6.336692 6.720401 9.716037 4.341910 4.347778 8.725602 8.632489 10.134587 8.015501 10.670272 2.514557 2.515064 9.934352 0.000000 8.115454 6.883327 5.902244 8.274461 8.568331 6.557484 4.688468 5.168478 10.090420 7.707230 3.450386 10.916433 10.831405 8.895615 7.840410 2.173382 3.918577 12.315773 12.240854 10.023878 9.098562 12.928424 10.121472 1.095759 3.438808 2.179919 8.709815 8.918997 8.263071 4.816950 10.566683 10.381517 9.050637 7.121152 7.133816 2.491819 5.013079 13.007528 12.883527 10.944770 9.403175 14.023885 11.105304 0.000000 5.907925 6.355208 4.967505 7.238050 7.006740 6.925494 4.688535 6.024123 8.315451 8.394294 3.449206 9.514070 8.538728 9.259589 9.133494 3.916815 2.171551 10.744239 9.890702 10.644160 10.533512 10.917161 11.227421 3.438400 1.095669 2.180486 7.378637 8.236845 7.034283 6.469149 9.594138 7.769977 8.964800 8.724532 5.086957 5.012467 2.502597 11.667930 10.240927 11.360849 11.177933 11.949787 12.318778 4.347104 0.000000 7.842937 7.514766 6.240613 8.694429 8.682552 7.645526 5.419989 6.416602 10.124862 9.010002 3.944697 11.170945 10.582480 10.070418 9.439938 3.442977 3.443641 12.499698 11.976801 11.354934 10.798061 12.872074 11.691398 2.182164 2.183562 1.095584 8.980119 9.553684 8.514605 6.447432 11.041884 9.932177 9.990543 8.832036 6.918578 4.341597 4.348947 13.326254 12.445682 12.187906 11.255785 13.941886 12.742130 2.514585 2.515901 0.000000 C23H20N2O 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 0 320.25889999999976 AuxInfo=1/0/N:26,23,22,24,25,20,21,18,19,16,17,14,15,12,13,8,4,11,10,9,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:46ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s2;s3;s6s7;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18s19;s20s21;s16;s17;s24s25;s4;s4;s5;s8;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2216512 0.1272009 0.0839876 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= 19306 NPrTT= 99396 LenC2= 15832 LenP2D= 48561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.00D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 282 282 283 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1071.36106448270 -1071.39334555121 -0.032281068512 -1071.63862414807 -0.245278596864 -1071.67069465706 -0.032070508987 -1071.73191689762 -0.061222240561 -1071.73722870349 -0.005311805873 -1071.73766548952 -0.000436786023 -1071.73778779298 -0.000122303465 -1071.73780099416 -0.000013201176 -1071.73793075511 -0.000129760953 -1071.73794204932 -0.000011294213 -1071.73793875536 0.000003293960 -1071.73794265412 -0.000003898761 -1071.73794277783 -0.000000123710 -1071.73794277877 -0.000000000941 -1071.73794277886 -0.000000000087 -1071.73794277894 -0.000000000080 -1071.73794278 17 1.066239947667e+03 -6.599356345136e+03 2.407384311301e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 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= 690000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 7.15D+02 1.05D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.62D+02 2.29D+00. 138 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 6.43D-01 6.66D-02. 138 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 2.45D-04 7.94D-04. 105 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 6.99D-08 2.13D-05. 13 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 6.26D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 2.62D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 672 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.478 -43.826 307.085 24.561 35.777 151.165 627.230 -73.137 576.948 69.544 110.184 288.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6962.600S 2017-07-16T14:02:49.000+02:00 -18.73234 -14.08752 -14.03242 -9.95968 -9.95680 -9.94963 -9.94246 -9.94068 -9.92462 -9.92312 -9.92308 -9.92300 -9.92272 -9.92239 -9.91002 -9.90907 -9.90906 -9.90860 -9.90763 -9.90697 -9.90464 -9.90352 -9.90319 -9.90163 -9.90040 -9.89416 -0.97584 -0.90998 -0.80304 -0.79191 -0.77374 -0.76870 -0.74258 -0.70464 -0.69213 -0.68572 -0.68438 -0.67515 -0.66840 -0.64668 -0.59050 -0.58197 -0.57099 -0.55696 -0.54990 -0.54194 -0.52963 -0.51613 -0.50719 -0.49183 -0.46407 -0.46007 -0.45125 -0.44784 -0.42905 -0.42433 -0.41522 -0.40709 -0.40566 -0.39976 -0.39668 -0.39226 -0.38901 -0.38048 -0.37768 -0.37357 -0.36739 -0.36628 -0.36044 -0.35569 -0.34303 -0.32779 -0.32545 -0.31811 -0.31365 -0.30958 -0.30639 -0.30130 -0.29578 -0.28602 -0.26948 -0.25466 -0.24427 -0.23991 -0.22805 -0.22225 -0.21870 -0.21767 -0.20384 -0.19841 -0.07403 -0.06109 -0.05480 -0.03846 -0.03589 -0.03128 -0.00683 0.03186 0.06880 0.07493 0.07928 0.08745 0.09041 0.10122 0.10262 0.10602 0.10798 0.11453 0.11680 0.12278 0.12810 0.12893 0.12964 0.13163 0.13792 0.14019 0.14360 0.15147 0.15663 0.15892 0.16612 0.17548 0.17974 0.18372 0.19420 0.19566 0.19859 0.20654 0.20867 0.21267 0.21421 0.22159 0.22498 0.23299 0.24036 0.24481 0.24956 0.26090 0.26600 0.26913 0.27055 0.27290 0.27928 0.28538 0.28910 0.29124 0.29260 0.30408 0.30905 0.31238 0.31934 0.32400 0.32737 0.32985 0.33666 0.34131 0.34572 0.34924 0.35349 0.35526 0.35962 0.36444 0.36609 0.36875 0.37303 0.37421 0.37803 0.38366 0.38582 0.39145 0.39593 0.40196 0.40376 0.40563 0.40697 0.41105 0.41344 0.42053 0.42432 0.42639 0.43180 0.43334 0.43991 0.44305 0.44438 0.44637 0.45303 0.46672 0.48259 0.48413 0.48975 0.49492 0.50028 0.51451 0.52401 0.53300 0.53782 0.53985 0.55585 0.56290 0.58042 0.58205 0.59996 0.61044 0.61330 0.61837 0.62583 0.62763 0.63360 0.64237 0.64966 0.65363 0.66435 0.67153 0.67705 0.70007 0.70681 0.71648 0.72324 0.73230 0.75424 0.77015 0.78221 0.79786 0.82404 0.83731 0.87910 0.89370 0.90184 0.91062 0.91570 0.92011 0.92898 0.93233 0.94573 0.95129 0.96207 0.96516 0.98400 0.99351 1.00213 1.01350 1.02673 1.03680 1.04595 1.04979 1.06213 1.09505 1.10256 1.12024 1.13184 1.14196 1.15426 1.16671 1.17310 1.19218 1.19443 1.21421 1.22197 1.25307 1.25946 1.27741 1.28490 1.30413 1.33162 1.33427 1.36942 1.40224 1.43919 1.48058 1.49472 1.50845 1.58211 1.77403 22.25736 22.33240 22.39752 22.48988 22.51740 22.52095 22.53954 22.55626 22.56109 22.57344 22.58888 22.61171 22.63424 22.65381 22.66241 22.66695 22.68310 22.68822 22.71638 22.74722 22.76396 22.78243 22.78584 31.46918 31.57767 41.57246 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 46 O N N C 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 H -0.479036 -0.176450 -0.189357 -0.441152 -0.182027 0.318633 0.143995 -0.530227 0.419331 0.309608 0.327843 -0.412372 -0.398914 -0.360361 -0.391083 -0.367972 -0.360735 -0.232391 -0.220681 -0.245293 -0.232164 -0.241798 -0.233498 -0.248277 -0.235707 -0.239290 0.256226 0.259940 0.208408 0.263222 0.228638 0.289066 0.250293 0.248507 0.363723 0.221773 0.251856 0.223564 0.224281 0.233308 0.231532 0.226159 0.234990 0.225661 0.228617 0.229610 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 C C C C C C C C C C C C C C C C C C C C C C C -0.115313 -0.176450 -0.189357 0.075014 0.026380 0.318633 0.143995 -0.267005 0.419331 0.309608 0.327843 -0.183734 -0.109848 -0.110067 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8753 24.9630 29.7908 33.9146 47.7831 48.7778 60.4711 94.4142 102.4453 129.9141 153.3962 208.0311 217.2171 234.2413 253.8389 268.3797 275.9855 364.0734 376.2183 392.0631 400.1785 404.2122 406.2492 419.6767 476.0198 482.6483 504.2369 523.3698 568.9813 606.0442 613.7700 616.2209 616.9340 661.9368 663.4173 680.5138 685.6690 698.0609 704.3656 706.2526 743.2960 753.8733 765.1089 773.6812 779.2983 823.3987 845.5198 851.4797 854.7911 859.1941 884.8555 926.4221 927.2079 928.4390 951.3076 979.1125 979.4981 981.8511 984.3655 989.3240 989.5292 991.1758 998.2959 999.5988 1001.5161 1020.9501 1025.7707 1028.5080 1031.1723 1036.0561 1069.8415 1081.8713 1082.9954 1096.5870 1148.8707 1170.5220 1173.2413 1175.1916 1179.6251 1190.0312 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