Gaussian 09 GINC-KIMIK2077 CBGUSER 000282327 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.24879999999985 0 1 AuxInfo=1/0/N:24,18,19,22,23,13,15,14,16,20,21,8,10,9,11,12,4,17,5,6,7,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:42N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s2s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s17;s17;s20;s21;s22s23;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3273.inp" -scrdir="/scratch/" chk=000282327.chk nprocshared=4 mem=3GB #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 000282327 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 2 3 7 4 5 6 7 25 26 8 10 9 11 12 13 27 14 28 15 29 16 30 17 31 18 32 19 33 18 34 19 35 20 21 36 37 22 38 23 39 24 40 24 41 42 1.2333 1.5309 1.4674 1.5679 1.5201 1.5207 1.515 1.1054 1.1055 1.4057 1.4001 1.405 1.401 1.338 1.3956 1.0891 1.3964 1.092 1.3995 1.0917 1.3981 1.0905 1.469 1.0975 1.3997 1.0887 1.399 1.0891 1.3967 1.0892 1.3974 1.0886 1.4085 1.4041 1.0882 1.0882 1.3954 1.0882 1.398 1.091 1.3997 1.0886 1.3974 1.0891 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 1 4 4 5 3 3 3 7 7 25 3 3 8 3 3 9 2 2 4 5 5 13 6 6 14 5 5 15 6 6 16 7 7 17 8 8 18 9 9 19 10 10 18 11 11 19 12 12 20 13 13 15 14 14 16 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 1 2 3 3 3 3 3 3 4 4 4 4 4 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 3 7 4 5 6 5 6 6 7 25 26 25 26 26 8 10 10 9 11 11 4 12 12 13 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 18 34 34 19 35 35 20 21 21 15 36 36 16 37 37 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42 113.9565 113.0721 102.0614 111.3924 107.5084 110.9574 115.4893 109.2122 104.053 112.1862 111.3776 111.5609 111.1639 106.6057 118.2997 122.1492 119.5506 118.842 121.7407 119.3976 106.7989 126.003 127.1964 120.2024 119.9528 119.8403 120.1803 119.8174 120.0014 120.0049 120.7213 119.2724 120.257 120.282 119.46 126.6814 118.8929 114.421 120.1407 119.9033 119.9555 120.2222 119.7789 119.9988 120.3562 119.6035 120.0402 120.199 119.7771 120.0239 118.4963 122.0938 119.4003 119.7413 120.0692 120.189 119.7427 120.0926 120.1647 120.1771 120.0553 119.7646 120.0907 120.1108 119.7968 120.1871 119.8936 119.9193 120.3071 119.6634 120.029 119.8359 120.0363 120.1277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 1 1 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 25 25 26 26 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 2 2 4 4 5 5 27 27 6 6 28 28 5 5 29 29 6 6 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 12 12 21 21 12 12 20 20 17 17 38 38 17 17 39 39 20 20 40 40 21 21 41 41 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 3 3 3 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 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 18 18 18 18 19 19 19 19 18 18 18 18 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 7 4 5 6 4 12 7 25 26 7 25 26 7 25 26 8 10 8 10 8 10 9 11 9 11 9 11 2 12 2 12 2 12 13 27 13 27 15 29 15 29 14 28 14 28 16 30 16 30 17 31 17 31 18 32 18 32 19 33 19 33 18 34 18 34 19 35 19 35 20 21 20 21 15 36 15 36 16 37 16 37 13 36 13 36 14 37 14 37 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 42 -0.68 1.957 120.4152 -119.9701 -0.9804 178.5615 -2.3062 -123.0499 117.5389 -121.0733 118.183 -1.2282 113.9687 -6.775 -126.1862 -177.2428 3.0208 -64.2658 115.9977 64.1583 -115.5782 -48.6423 132.9803 -161.7918 19.8309 72.3525 -106.0249 2.0791 -177.4556 123.2414 -56.2933 -117.9106 62.5547 179.6021 -1.1728 -0.6544 178.5707 -179.6064 0.8199 0.6604 -178.9133 -178.8345 1.4915 -0.4184 179.9076 178.6404 -1.7181 0.2718 179.9133 -0.0719 -179.2299 179.3775 0.2196 0.1848 179.9477 -179.0412 0.7217 0.323 -179.6858 179.9964 -0.0124 -0.1995 179.9098 179.3804 -0.5103 -0.0292 179.9112 -179.6736 0.2668 -144.3537 36.7817 34.8366 -144.028 0.2798 -179.9564 -179.483 0.2808 -0.0775 179.956 179.9313 -0.0352 -0.2731 179.9634 179.6171 -0.1463 -0.0695 179.897 179.9902 -0.0433 -179.371 1.2624 -0.4751 -179.8417 179.0614 -1.4122 0.2067 179.7331 0.4642 -179.5273 179.8326 -0.1589 0.0732 179.8026 -179.4547 0.2747 -0.1816 179.9095 179.8099 -0.0991 -0.0877 179.8212 -179.8161 0.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13813 LenP2D= 43525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.47D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00206 0.00541 0.00724 0.01129 0.01710 0.01724 0.01801 0.01978 0.02024 0.02049 0.02061 0.02069 0.02079 0.02090 0.02097 0.02101 0.02107 0.02108 0.02113 0.02114 0.02115 0.02118 0.02118 0.02120 0.02121 0.02123 0.02129 0.02133 0.02144 0.02162 0.02189 0.02280 0.02679 0.03244 0.04156 0.05211 0.05443 0.06638 0.08100 0.09596 0.11107 0.14828 0.15429 0.15708 0.15879 0.15956 0.15960 0.15992 0.15999 0.16000 0.16001 0.16002 0.16004 0.16011 0.16015 0.16030 0.16043 0.16227 0.19400 0.19717 0.21961 0.21993 0.21998 0.22007 0.22020 0.22063 0.22819 0.23281 0.23497 0.23986 0.24153 0.24991 0.25520 0.26920 0.28611 0.30338 0.30798 0.31387 0.32612 0.33113 0.33539 0.33945 0.34364 0.34644 0.34777 0.34896 0.34913 0.34919 0.34930 0.34968 0.34976 0.34995 0.35018 0.35022 0.35027 0.35060 0.35293 0.36032 0.39797 0.41474 0.41660 0.41736 0.42007 0.42153 0.43247 0.43941 0.45015 0.45183 0.45360 0.45677 0.45814 0.45892 0.46103 0.46127 0.46246 0.47523 0.50755 0.56706 0.61636 RFO step: Lambda=-1.95413838D-08. 1 2 0.00070895 0.00000025 0.00000019 0.00000014 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 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 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 2.44655 2.99276 2.72714 2.95505 2.91635 2.89434 2.89171 2.08610 2.08299 2.67747 2.68622 2.68078 2.68138 2.59646 2.67111 2.06802 2.67054 2.06674 2.66494 2.07248 2.66926 2.07246 2.77525 2.07978 2.66891 2.07099 2.67134 2.07102 2.67342 2.07081 2.67250 2.07097 2.69845 2.70006 2.07063 2.07074 2.66333 2.07428 2.66111 2.06578 2.67277 2.07033 2.67768 2.07079 2.07069 1.93363 1.97333 1.80133 1.83394 1.87948 1.97008 1.99008 1.97077 1.80378 1.93644 1.95782 1.92546 1.95347 1.88686 2.13500 2.07949 2.06831 2.11123 2.09903 2.07227 1.90550 2.15900 2.21851 2.10528 2.09125 2.08664 2.10266 2.07583 2.10465 2.11035 2.09573 2.07706 2.10830 2.09198 2.08280 2.27884 2.00691 1.99743 2.10206 2.08705 2.09407 2.10212 2.08711 2.09395 2.09676 2.09051 2.09589 2.09667 2.09007 2.09644 2.05146 2.16719 2.06453 2.08350 2.10009 2.09958 2.08422 2.10030 2.09867 2.11502 2.08010 2.08806 2.09962 2.07262 2.11095 2.09259 2.09368 2.09692 2.10756 2.08544 2.09019 2.08705 2.09740 2.09873 0.03136 -0.09097 1.97683 -2.20132 0.04461 -3.11623 0.10719 -1.95634 2.21451 -1.86319 2.35647 0.24413 2.14058 0.07705 -2.03529 1.98688 -1.12448 -2.34594 0.82589 -0.05683 3.11500 -0.41466 2.76638 -2.40212 0.77893 1.60198 -1.50016 -0.09770 3.06397 1.97346 -1.14806 -2.20797 0.95371 -3.12792 0.01810 -0.01638 3.12964 3.12708 -0.00325 0.01456 -3.11576 -3.12066 0.03057 -0.01793 3.13331 3.11597 -0.00958 0.01295 -3.11259 0.01050 -3.13464 3.12929 -0.01584 0.00821 -3.13573 -3.13780 0.00144 0.01091 -3.13088 -3.14048 0.00091 -0.00446 -3.13803 3.12598 -0.00759 -0.00085 -3.13960 3.12477 -0.01398 3.13171 -0.00971 -0.00636 3.13540 0.00219 3.13824 -3.13705 -0.00099 0.00144 3.14066 -3.13996 -0.00073 -0.00404 -3.14009 3.12950 -0.00655 -0.00643 3.13753 3.13231 -0.00692 -3.14051 0.00081 0.00092 -3.14094 3.14111 -0.00116 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0.00022 0.00020 0.00012 -0.00022 -0.00019 -0.00032 -0.00038 -0.00044 -0.00038 -0.00043 -0.00049 -0.00020 -0.00025 -0.00031 0.00062 0.00055 0.00069 0.00063 0.00058 0.00052 -0.00020 -0.00004 -0.00034 -0.00018 -0.00018 -0.00002 0.00035 0.00031 0.00042 0.00039 0.00045 0.00042 -0.00003 0.00000 0.00003 0.00006 0.00000 0.00002 -0.00006 -0.00004 0.00003 -0.00002 -0.00013 -0.00017 -0.00003 -0.00011 0.00012 0.00004 0.00003 0.00003 0.00007 0.00007 0.00001 0.00005 -0.00002 0.00002 0.00001 0.00001 0.00006 0.00005 0.00005 0.00005 0.00003 0.00003 0.00000 -0.00007 0.00008 0.00001 0.00023 0.00026 0.00022 0.00025 -0.00002 0.00000 -0.00006 -0.00004 0.00011 -0.00007 0.00012 -0.00006 -0.00001 -0.00003 -0.00001 -0.00004 -0.00012 0.00006 -0.00004 0.00013 0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00005 0.00002 0.00003 0.00001 0.00002 0.00002 0.00005 -0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00004 0.00006 -0.00026 0.00005 0.00008 0.00009 0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00005 -0.00005 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00009 0.00001 0.00003 -0.00009 0.00008 -0.00011 -0.00004 0.00009 -0.00007 0.00004 -0.00007 0.00005 0.00018 -0.00021 0.00003 -0.00004 0.00006 -0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00005 -0.00005 0.00003 0.00002 0.00001 0.00004 -0.00006 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00003 0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00035 0.00029 0.00019 -0.00030 -0.00026 -0.00048 -0.00055 -0.00063 -0.00050 -0.00057 -0.00066 -0.00035 -0.00042 -0.00050 0.00091 0.00077 0.00098 0.00084 0.00092 0.00078 -0.00037 -0.00008 -0.00054 -0.00026 -0.00040 -0.00011 0.00050 0.00046 0.00060 0.00056 0.00065 0.00061 -0.00010 -0.00009 0.00004 0.00005 0.00009 0.00010 -0.00005 -0.00004 0.00017 0.00018 -0.00011 -0.00010 -0.00017 -0.00021 0.00011 0.00007 -0.00002 0.00001 0.00004 0.00006 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00003 0.00003 0.00002 -0.00002 -0.00006 0.00002 -0.00001 0.00014 0.00015 0.00012 0.00013 -0.00001 0.00000 -0.00005 -0.00003 0.00007 -0.00006 0.00010 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00008 0.00005 -0.00004 0.00009 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00006 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 2.44661 2.99250 2.72718 2.95513 2.91644 2.89436 2.89171 2.08607 2.08298 2.67745 2.68620 2.68082 2.68133 2.59645 2.67110 2.06802 2.67051 2.06673 2.66495 2.07249 2.66930 2.07245 2.77525 2.07978 2.66893 2.07099 2.67135 2.07102 2.67339 2.07081 2.67247 2.07097 2.69844 2.70005 2.07063 2.07073 2.66332 2.07428 2.66112 2.06578 2.67276 2.07033 2.67767 2.07079 2.07069 1.93366 1.97330 1.80142 1.83395 1.87951 1.96999 1.99017 1.97066 1.80374 1.93653 1.95775 1.92551 1.95340 1.88691 2.13518 2.07929 2.06834 2.11119 2.09908 2.07225 1.90552 2.15900 2.21848 2.10524 2.09126 2.08667 2.10267 2.07580 2.10468 2.11035 2.09571 2.07707 2.10832 2.09202 2.08274 2.27879 2.00695 1.99745 2.10208 2.08709 2.09402 2.10213 2.08711 2.09395 2.09673 2.09050 2.09592 2.09668 2.09005 2.09646 2.05149 2.16715 2.06455 2.08352 2.10004 2.09961 2.08420 2.10029 2.09869 2.11501 2.08011 2.08806 2.09962 2.07264 2.11093 2.09260 2.09368 2.09691 2.10755 2.08544 2.09020 2.08705 2.09740 2.09874 0.03133 -0.09062 1.97712 -2.20114 0.04430 -3.11649 0.10671 -1.95689 2.21387 -1.86369 2.35590 0.24347 2.14023 0.07663 -2.03579 1.98779 -1.12371 -2.34496 0.82673 -0.05591 3.11578 -0.41503 2.76630 -2.40266 0.77867 1.60159 -1.50027 -0.09720 3.06443 1.97406 -1.14750 -2.20731 0.95431 -3.12803 0.01801 -0.01635 3.12969 3.12717 -0.00315 0.01451 -3.11581 -3.12049 0.03075 -0.01803 3.13321 3.11579 -0.00979 0.01306 -3.11252 0.01048 -3.13463 3.12933 -0.01578 0.00821 -3.13570 -3.13782 0.00146 0.01093 -3.13088 -3.14047 0.00090 -0.00443 -3.13800 3.12600 -0.00757 -0.00087 -3.13966 3.12480 -0.01399 3.13185 -0.00956 -0.00624 3.13553 0.00218 3.13824 -3.13709 -0.00103 0.00151 3.14061 -3.13986 -0.00077 -0.00404 -3.14011 3.12951 -0.00656 -0.00651 3.13758 3.13227 -0.00682 -3.14052 0.00082 0.00091 -3.14095 3.14110 -0.00111 -0.00032 3.14066 -0.00062 3.14125 3.14124 -0.00008 -0.00057 3.14126 -3.14153 0.00030 -0.00028 3.14149 3.14104 -0.00038 0.00087 -3.14090 -3.14096 0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.003382 0.000709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.927742e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 2 3 7 4 5 6 7 25 26 8 10 9 11 12 13 27 14 28 15 29 16 30 17 31 18 32 19 33 18 34 19 35 20 21 36 37 22 38 23 39 24 40 24 41 42 1.2947 1.5837 1.4431 1.5637 1.5433 1.5316 1.5302 1.1039 1.1023 1.4169 1.4215 1.4186 1.4189 1.374 1.4135 1.0944 1.4132 1.0937 1.4102 1.0967 1.4125 1.0967 1.4686 1.1006 1.4123 1.0959 1.4136 1.0959 1.4147 1.0958 1.4142 1.0959 1.428 1.4288 1.0957 1.0958 1.4094 1.0977 1.4082 1.0932 1.4144 1.0956 1.417 1.0958 1.0958 -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 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 2 1 1 1 1 4 4 5 3 3 3 7 7 25 3 3 8 3 3 9 2 2 4 5 5 13 6 6 14 5 5 15 6 6 16 7 7 17 8 8 18 9 9 19 10 10 18 11 11 19 12 12 20 13 13 15 14 14 16 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 1 2 3 3 3 3 3 3 4 4 4 4 4 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 3 7 4 5 6 5 6 6 7 25 26 25 26 26 8 10 10 9 11 11 4 12 12 13 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 18 34 34 19 35 35 20 21 21 15 36 36 16 37 37 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42 110.7886 113.0637 103.2088 105.077 107.6861 112.8775 114.0232 112.9168 103.3492 110.9498 112.1749 110.3209 111.9258 108.1092 122.3266 119.1461 118.5053 120.9645 120.2654 118.7325 109.1771 123.7014 127.1111 120.6237 119.82 119.5558 120.4736 118.9366 120.5875 120.914 120.0764 119.0065 120.7966 119.8616 119.3354 130.5679 114.9877 114.4442 120.4393 119.579 119.9815 120.4425 119.5828 119.9748 120.1355 119.7776 120.0854 120.1305 119.7524 120.1169 117.5402 124.1708 118.289 119.3759 120.3262 120.2971 119.417 120.3381 120.2447 121.1817 119.1812 119.6371 120.2994 118.7523 120.9483 119.8967 119.9589 120.1444 120.7541 119.4867 119.7592 119.5791 120.1723 120.2486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 2 1 1 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 25 25 26 26 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 2 2 4 4 5 5 27 27 6 6 28 28 5 5 29 29 6 6 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 12 12 21 21 12 12 20 20 17 17 38 38 17 17 39 39 20 20 40 40 21 21 41 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 3 3 3 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 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 18 18 18 18 19 19 19 19 18 18 18 18 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 7 4 5 6 4 12 7 25 26 7 25 26 7 25 26 8 10 8 10 8 10 9 11 9 11 9 11 2 12 2 12 2 12 13 27 13 27 15 29 15 29 14 28 14 28 16 30 16 30 17 31 17 31 18 32 18 32 19 33 19 33 18 34 18 34 19 35 19 35 20 21 20 21 15 36 15 36 16 37 16 37 13 36 13 36 14 37 14 37 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 1.797 -5.2121 113.2639 -126.1266 2.5559 -178.5469 6.1417 -112.0899 126.8819 -106.7526 135.0157 13.9875 122.6461 4.4145 -116.6138 113.8397 -64.4277 -134.4125 47.3201 -3.2562 178.4763 -23.7583 158.5021 -137.6312 44.6293 91.7869 -85.9526 -5.5979 175.5525 113.0708 -65.7788 -126.5071 54.6433 -179.2168 1.0371 -0.9388 179.3152 179.1683 -0.186 0.8343 -178.52 -178.8007 1.7518 -1.0272 179.5253 178.5317 -0.5488 0.7422 -178.3383 0.6014 -179.6014 179.2953 -0.9075 0.4705 -179.6639 -179.7828 0.0828 0.6253 -179.386 -179.9364 0.0524 -0.2557 -179.7958 179.1053 -0.4347 -0.0489 -179.8861 179.0363 -0.8008 179.4338 -0.5566 -0.3642 179.6454 0.1255 179.808 -179.7395 -0.057 0.0822 179.9466 -179.9065 -0.0421 -0.2316 -179.9142 179.3071 -0.3755 -0.3684 179.7671 179.4681 -0.3964 -179.9382 0.0463 0.0527 -179.9628 179.9722 -0.0664 -0.0182 179.9433 -0.0361 179.9799 179.9794 -0.0046 -0.0328 179.9794 -179.9934 0.0188 -0.0156 179.9939 179.9683 -0.0221 0.0501 -179.9594 -179.9622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.24879999999985 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0.000000 5.020524 5.767676 4.393497 5.197225 2.850773 5.208507 5.905396 2.452629 5.847940 2.448138 5.769902 6.926760 1.412325 6.885164 1.414714 6.816276 7.944158 0.000000 5.103213 6.039201 4.380230 5.224012 5.162023 2.848894 6.210959 4.876829 2.453519 6.569394 2.449634 7.380425 6.097500 1.413613 7.520087 1.414225 8.529756 7.323726 0.000000 5.795537 4.539330 6.228512 5.061542 7.048579 7.310178 3.804006 8.457140 8.074829 6.624959 7.885084 2.476921 9.341289 9.226629 7.720002 9.064650 1.427959 9.023911 9.681467 0.000000 4.307596 3.042425 5.298693 4.697718 6.126973 6.370379 3.167725 7.490109 6.782933 5.798295 7.320478 2.560355 8.399579 7.998203 6.931019 8.462208 1.428810 8.163916 8.767690 2.452432 0.000000 6.827908 5.536763 7.450989 6.387596 8.250445 8.530925 5.037113 9.664720 9.178920 7.758698 9.185204 3.786383 10.514325 10.327399 8.792298 10.336641 2.471716 10.131533 10.866314 1.409371 2.835291 0.000000 5.617598 4.389824 6.689990 6.098549 7.475827 7.738068 4.569884 8.828984 8.064111 7.063109 8.702174 3.833460 9.685738 9.244926 8.106091 9.809850 2.460643 9.372020 10.058740 2.816318 1.408200 2.446790 0.000000 6.757425 5.480342 7.653812 6.831584 8.441704 8.723024 5.351405 9.834920 9.178915 7.954640 9.553015 4.320418 10.674207 10.340316 8.969144 10.677354 2.853679 10.293255 11.041686 2.444156 2.455912 1.414367 1.416965 0.000000 3.165347 3.120313 2.213227 1.103918 3.421059 2.609717 2.175662 4.418539 3.832704 4.076253 2.664320 2.977151 5.655033 4.763323 5.391483 3.889935 4.376503 6.069648 4.793924 5.301846 5.173410 6.648065 6.541077 7.185065 0.000000 3.285039 3.224647 2.227429 1.102269 2.627174 3.324994 2.194598 3.783037 4.637023 2.755646 3.550890 2.937178 4.716967 5.770291 3.941797 4.941710 4.361115 4.788963 5.903207 5.245387 5.211330 6.607457 6.575479 7.184085 1.786078 0.000000 3.820512 4.976434 2.808853 4.103767 2.178801 2.503941 5.207185 1.094352 2.925705 3.435166 2.906862 6.525260 2.172926 3.624014 3.916745 3.606913 7.746784 3.439449 3.926148 8.978451 7.978253 10.204540 9.334831 10.368621 4.496400 4.267279 0.000000 2.400303 3.531614 2.759101 4.092305 3.511190 2.170233 4.413485 3.720708 1.093672 4.636749 3.429593 5.712335 4.944678 2.183151 5.665220 3.917933 6.551777 5.801225 3.446862 7.926649 6.349571 8.927378 7.560782 8.771293 4.330938 4.958393 3.330189 0.000000 2.930122 2.946063 2.751790 2.789496 2.187681 4.251395 2.823081 3.438253 5.139121 1.096711 5.081084 3.615997 3.912055 6.500458 2.165973 6.454820 4.527718 3.434859 7.070293 5.601610 4.852425 6.703623 6.087949 6.917310 3.885511 2.509145 4.349854 4.970641 0.000000 4.227828 4.807354 2.762078 2.792243 3.412288 2.183051 4.249500 3.634236 3.438517 4.518615 1.096698 5.242289 4.827231 3.914142 5.524680 2.171592 6.660775 5.659025 3.438409 7.605407 7.357091 8.964086 8.750633 9.478560 2.328427 2.987882 3.294714 4.338872 4.877659 0.000000 4.375171 3.435050 4.210425 2.771201 5.050145 5.240274 2.092046 6.385518 6.284389 4.860777 5.577444 1.100570 7.340105 7.401089 6.059513 6.814478 2.169266 7.208020 7.638820 2.597754 3.493437 4.006453 4.629613 4.843039 2.930069 2.817588 6.839685 6.403993 4.033775 5.137031 0.000000 5.595613 6.649717 4.766393 5.883151 3.446901 4.927686 6.879507 2.174472 5.310691 3.911439 5.254953 8.089137 1.095923 5.966342 3.435828 5.913144 9.239952 2.177761 6.249152 10.411575 9.443322 11.593512 10.731163 11.743535 6.496346 5.676634 2.494278 5.460413 5.007958 5.354108 8.361416 0.000000 4.808286 5.833354 4.740743 5.905066 5.484633 3.447039 6.488847 5.239047 2.174248 6.806661 3.913525 7.719996 6.395299 1.095935 7.731194 3.436703 8.620361 7.559213 2.178857 9.912347 8.497085 10.931668 9.665970 10.825000 5.745812 6.752263 4.385477 2.510774 7.271513 5.010066 8.258890 6.555533 0.000000 5.028051 5.302406 4.730407 5.052045 3.452487 6.003248 5.306629 3.918214 6.782299 2.173599 6.702223 5.992419 3.436036 8.040136 1.095828 7.970988 6.771149 2.180949 8.575305 7.690915 7.004271 8.672052 8.067035 8.845690 6.085517 4.504862 5.012515 6.587096 2.486279 6.445613 6.275166 4.345205 8.748506 0.000000 5.928917 6.674665 4.733777 5.078967 5.412782 3.450765 6.367112 5.171633 3.920152 6.715844 2.175454 7.366497 6.298466 3.437526 7.618174 1.095912 8.691660 7.441936 2.180916 9.644555 9.264029 10.949301 10.612623 11.394528 4.424021 5.457288 4.355348 5.013781 7.196328 2.493698 7.306504 6.462927 4.346352 8.630933 0.000000 6.070751 6.791383 5.489183 6.256430 3.946501 6.273049 6.933657 3.446210 6.864862 3.442163 6.784386 7.896189 2.181295 7.846555 2.183137 7.773022 8.864517 1.095729 8.265759 9.898244 9.065272 10.967419 10.220533 11.118994 7.129264 5.781224 4.343917 6.795095 4.338741 6.646419 8.152032 2.513242 8.476893 2.516829 8.349706 0.000000 6.159738 7.085540 5.476008 6.285681 6.221276 3.944675 7.264190 5.833331 3.447090 7.635657 3.443573 8.399857 6.975838 2.182630 8.540275 2.182182 9.527769 8.257747 1.095787 10.654225 9.752968 11.822710 11.015668 11.992496 5.789005 6.951271 4.824504 4.354241 8.160501 4.343036 8.633236 7.006867 2.514649 9.607664 2.516066 9.155994 0.000000 6.219795 5.042774 6.385783 5.041202 7.181486 7.432175 4.034082 8.563325 8.341393 6.772154 7.823082 2.664467 9.435045 9.450303 7.844021 8.999729 2.184580 9.124115 9.753859 1.097663 3.447328 2.172833 3.913980 3.437112 5.166611 5.068724 9.076440 8.327576 5.785304 7.406068 2.307630 10.492100 10.219796 7.819945 9.470151 9.988201 10.713076 0.000000 3.460294 2.292741 4.658233 4.363811 5.474028 5.688360 2.889572 6.774825 5.955484 5.251740 6.773535 2.791333 7.701017 7.190650 6.399818 7.884638 2.176959 7.546885 8.071355 3.440052 1.093164 3.928412 2.182050 3.450761 4.922124 4.997955 7.226076 5.418655 4.418017 6.939701 3.864890 8.711929 7.626763 6.571961 8.764087 8.465734 9.058330 4.346333 0.000000 7.858487 6.574118 8.390579 7.233215 9.173114 9.460139 5.965532 10.587553 10.164257 8.645764 10.026459 4.651226 11.414004 11.288332 9.638131 11.168130 3.461206 10.992451 11.758743 2.174568 3.930859 1.095571 3.442089 2.181057 7.430275 7.369547 11.137621 9.960083 7.582266 9.734207 4.671565 12.496290 11.918901 9.465204 11.717882 11.801826 12.700337 2.499280 5.023968 0.000000 5.921254 4.800363 7.167328 6.781495 7.912000 8.165673 5.260328 9.206037 8.322130 7.517872 9.235616 4.724012 10.033183 9.481329 8.507967 10.295695 3.450479 9.727676 10.410165 3.912134 2.168631 3.439297 1.095816 2.179454 7.265573 7.324528 9.694206 7.697785 6.600832 9.389199 5.606876 11.049417 9.790283 8.466553 11.160357 10.549172 11.344081 5.009796 2.509812 4.347673 0.000000 7.749373 6.489506 8.709171 7.921926 9.477446 9.766721 6.433833 10.862619 10.164277 8.956700 10.620130 5.416042 11.674802 11.309390 9.923519 11.724371 3.949438 11.256311 12.045830 3.438185 3.447100 2.181516 2.184674 1.095764 8.271645 8.273589 11.403874 9.710347 7.916122 10.565449 5.915233 12.742848 11.744547 9.746571 12.449957 12.051230 12.980417 4.342875 4.355754 2.515276 2.512878 0.000000 0.3753299 0.1299806 0.1072500 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= 263 264 265 265 265 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13742 LenP2D= 43206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.06D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 262 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -956.929150614362 -956.973446580950 -0.044295966587 -957.100203518537 -0.126756937587 -956.748649069391 0.351554449146 -957.243964238025 -0.495315168634 -957.256970303811 -0.013006065786 -957.265320994061 -0.008350690250 -957.265783733926 -0.000462739865 -957.265807557841 -0.000023823915 -957.265818128606 -0.000010570765 -957.266150563577 -0.000332434971 -957.266159405233 -0.000008841656 -957.266154780027 0.000004625207 -957.266159823225 -0.000005043198 -957.266160023866 -0.000000200642 -957.266160024388 -0.000000000521 -957.266160024749 -0.000000000362 -957.266160024798 -0.000000000049 -957.266160025 18 9.533742348970e+02 -5.848781058689e+03 2.125665128416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. -1.45291300e-01 1.69100499e-02 -1.11064513e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.063327594 -0.017577549 0.034243598 0.073104338 0.017267908 -0.017429734 0.008235116 0.002032092 -0.019795820 -0.006286734 -0.000358929 -0.010814878 0.003343634 0.004507136 0.004154023 0.007753208 -0.001561768 -0.000886163 -0.031453856 -0.009612695 0.008084724 -0.000815467 0.003299509 -0.003500557 0.001737617 -0.005651917 0.008468975 0.005963883 -0.000003491 0.008918793 0.002364923 0.000766701 -0.005666660 0.024462724 0.006597017 -0.006367387 -0.005514473 -0.001459568 -0.007865329 -0.003601235 -0.000353943 0.008427559 0.001389477 -0.006872923 0.006294490 -0.002996949 0.005807408 -0.007628173 -0.009997040 -0.001904961 -0.006649368 -0.004749347 -0.009826581 -0.000497002 -0.007716266 0.007357297 0.001337821 0.001220115 0.000954455 -0.005388752 -0.002378597 -0.007168926 0.009882882 0.006162575 0.007825160 -0.004321378 0.000101407 -0.006090104 0.007981732 0.009802557 0.003272277 0.003682467 0.003804132 -0.001787789 0.001786297 -0.000393859 0.000275341 0.001724328 -0.001054991 0.003492950 -0.003284717 0.001403850 -0.001142529 0.000533204 0.001695443 0.002809497 0.000555947 -0.001273036 0.001116849 -0.002788513 -0.004383873 0.002358136 -0.001007213 -0.003006971 -0.000882454 -0.003812332 -0.002050788 0.000377629 0.003991396 0.000735185 -0.003394451 0.003084014 -0.001525969 0.002956210 -0.003767781 -0.002324317 -0.004691955 -0.000316931 -0.003775787 0.003549882 0.000548690 -0.002332435 0.002243914 -0.004833458 -0.001567049 -0.000502862 -0.000418643 0.002930560 0.003423464 -0.002003955 0.001504875 -0.002397901 0.003449080 0.004811014 0.000952466 0.001894726 0.073104338 0.011238480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.285298322247 -957.285317529069 -0.000019206822 -957.285317510044 0.000000019025 -957.285317578710 -0.000000068666 -957.285317606094 -0.000000027384 -957.285317616577 -0.000000010482 -957.285317616774 -0.000000000197 -957.285317616825 -0.000000000050 -957.285317616792 0.000000000033 -957.285317617 9 9.522707042972e+02 -5.811688485983e+03 2.107798291436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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 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 -14.045693 -14.043661 -9.951193 -9.945806 -9.927796 -9.925535 -9.920183 -9.919279 -9.915551 -9.913672 -9.913056 -9.911753 -9.909452 -9.908910 -9.908558 -9.907915 -9.907572 -9.906983 -9.906688 -9.906409 -9.906246 -9.903446 -9.902822 -9.901528 -0.956944 -0.790656 -0.785111 -0.774211 -0.744803 -0.734567 -0.692152 -0.678582 -0.677601 -0.675046 -0.672262 -0.653426 -0.617257 -0.577872 -0.553743 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0.352457 0.353557 0.357120 0.361255 0.362854 0.366150 0.370544 0.374155 0.374567 0.380846 0.387556 0.391881 0.393313 0.398191 0.402862 0.404597 0.407775 0.414670 0.416495 0.422885 0.427279 0.429836 0.431441 0.441322 0.450420 0.460611 0.462337 0.465582 0.466998 0.477101 0.480787 0.485001 0.491641 0.514878 0.527693 0.530283 0.535146 0.540657 0.551068 0.559892 0.569328 0.585370 0.589509 0.603154 0.605424 0.611329 0.616199 0.626005 0.635529 0.637071 0.643536 0.659521 0.662438 0.673047 0.674757 0.693040 0.697048 0.713585 0.718193 0.725442 0.737402 0.764794 0.780522 0.793269 0.817125 0.849350 0.884558 0.893369 0.906780 0.911660 0.918158 0.921842 0.939975 0.953191 0.961336 0.968974 0.978756 0.992310 0.998141 1.021020 1.032913 1.036255 1.042025 1.058299 1.066418 1.087908 1.100676 1.129959 1.143664 1.150127 1.172832 1.198173 1.208684 1.217611 1.255743 1.278806 1.285502 1.306985 1.319954 1.348069 1.361389 1.383921 1.426716 1.463452 1.492223 1.507925 1.525904 1.578569 22.281897 22.333592 22.398476 22.472139 22.548683 22.552737 22.557587 22.561268 22.566152 22.578082 22.628576 22.642586 22.663635 22.670051 22.683089 22.687608 22.693327 22.753777 22.764957 22.774949 22.781242 22.784369 31.399315 31.590131 22.044989 22.046506 15.956349 15.953636 15.953718 15.955060 15.954881 15.954113 15.954908 15.954653 15.955986 15.955754 15.955524 15.955522 15.954465 15.956061 15.955453 15.955885 15.955748 15.954326 15.955809 15.954090 15.954019 15.954229 2.022183 1.486882 1.501773 1.493015 1.637979 1.558181 1.622259 1.598924 1.610036 1.612054 1.640281 1.693627 1.710524 1.565560 1.462374 1.452223 1.484392 1.529035 1.529654 1.501631 1.303961 0.969552 1.090611 1.281453 1.297680 1.266840 1.313906 1.351649 1.219876 1.348047 1.332878 1.384194 1.403352 1.203169 1.188874 1.194845 1.303375 1.287417 1.398515 1.330137 1.080509 1.062618 1.092739 1.374307 1.399972 1.389687 1.386100 1.372186 1.460037 1.760748 1.198139 1.205339 1.134530 1.244060 1.169768 1.225383 1.345616 1.949009 1.762240 1.486748 1.417861 1.455446 1.383165 1.514583 1.529323 1.640437 1.652165 1.358173 1.287326 1.538359 1.197491 1.423510 1.365578 1.309021 1.549147 1.254151 1.173649 1.148111 1.232564 1.213367 1.220513 1.194946 1.339552 1.293045 1.474093 1.519033 1.465866 1.354082 1.379145 1.570616 1.567124 1.436232 1.280057 1.038044 1.128631 1.288489 1.083586 1.217058 1.542129 1.402287 1.415757 1.224756 1.284929 1.680994 1.360737 1.302346 1.318166 1.349946 1.374169 1.394861 1.804415 1.540878 1.715510 1.532550 1.678557 1.376157 1.667671 1.392741 1.938665 1.724142 1.690328 1.757316 1.721328 1.972492 1.521880 1.756316 1.607174 1.523032 1.983077 1.574494 1.683380 1.714463 1.758863 1.886338 2.031715 1.739018 2.306978 1.865640 1.787220 2.023695 1.927915 1.901524 2.240074 2.156623 1.988960 1.963004 1.835154 2.193732 1.858834 1.940347 1.775145 1.796246 2.139725 2.107167 1.866240 1.798452 1.799191 1.938727 2.364373 2.068104 2.092744 2.221966 2.245683 2.465271 2.045699 2.222344 2.594459 2.977999 2.948154 2.110814 2.435683 1.908052 1.998882 2.054135 2.227452 1.991195 2.220399 2.623328 2.823286 2.338807 2.700132 2.267086 2.241495 2.392815 2.303707 2.423591 2.715241 2.644057 2.904525 2.875189 2.919868 2.889120 2.904110 2.882067 2.899331 2.910911 2.934663 2.933419 2.913099 2.976720 2.977140 3.003880 3.028008 3.035744 2.952242 2.929838 2.837349 2.625895 2.601625 2.650435 2.667543 2.612175 2.635355 2.634843 3.155198 2.835214 2.837120 2.925071 3.059325 2.837430 2.763498 3.016033 3.063761 3.317608 2.949226 2.931680 2.989712 4.081320 57.410574 57.408159 57.406073 57.406069 57.412798 57.405652 57.406591 57.406860 57.408880 57.406147 57.400698 57.398763 57.397512 57.395443 57.397257 57.395732 57.398124 57.395866 57.396374 57.382138 57.383887 57.379825 80.096112 80.041664 9.522707042972D+02 PT18411.200S 2018-04-25T02:11:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.078318 -0.068359 -0.152413 -0.644867 0.440895 0.505239 0.187250 -0.363092 -0.373208 -0.431150 -0.426200 -0.399731 -0.244675 -0.230645 -0.221006 -0.253863 0.437340 -0.247388 -0.245257 -0.409295 -0.365173 -0.236842 -0.244199 -0.239447 0.235754 0.260893 0.239959 0.259880 0.271406 0.214573 0.235049 0.228702 0.230317 0.230410 0.228618 0.232429 0.232559 0.239591 0.267534 0.230441 0.232488 0.233801 0.00000 -9.92553 -9.92018 -9.91928 -9.91555 -9.91367 -9.91306 -9.91175 -9.90945 -9.90891 -9.90856 -9.90792 -9.90757 -9.90698 -9.90669 -9.90641 -9.90625 -9.90345 -9.90282 -9.90153 -0.95694 -0.79066 -0.78511 -0.77421 -0.74480 -0.73457 -0.69215 -0.67858 -0.67760 -0.67505 -0.67226 -0.65343 -0.61726 -0.57787 -0.55374 -0.54995 -0.54722 -0.54004 -0.53741 -0.51750 -0.48772 -0.47406 -0.46981 -0.44462 -0.43257 -0.42391 -0.42076 -0.40676 -0.40363 -0.40023 -0.39601 -0.38638 -0.38153 -0.37487 -0.37431 -0.37339 -0.36393 -0.35822 -0.34919 -0.34731 -0.33343 -0.32231 -0.32037 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0.61133 0.61620 0.62600 0.63553 0.63707 0.64354 0.65952 0.66244 0.67305 0.67476 0.69304 0.69705 0.71358 0.71819 0.72544 0.73740 0.76479 0.78052 0.79327 0.81713 0.84935 0.88456 0.89337 0.90678 0.91166 0.91816 0.92184 0.93998 0.95319 0.96134 0.96897 0.97876 0.99231 0.99814 1.02102 1.03291 1.03626 1.04202 1.05830 1.06642 1.08791 1.10068 1.12996 1.14366 1.15013 1.17283 1.19817 1.20868 1.21761 1.25574 1.27881 1.28550 1.30698 1.31995 1.34807 1.36139 1.38392 1.42672 1.46345 1.49222 1.50793 1.52590 1.57857 22.28190 22.33359 22.39848 22.47214 22.54868 22.55274 22.55759 22.56127 22.56615 22.57808 22.62858 22.64259 22.66363 22.67005 22.68309 22.68761 22.69333 22.75378 22.76496 22.77495 22.78124 22.78437 31.39931 31.59013 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 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.16034 0.82964 0.92922 0.91176 0.88463 0.78229 1.06474 0.02397 0.22728 0.26774 1.16006 0.82986 0.91449 0.81928 0.99834 0.79324 1.03632 0.07501 0.25134 0.21044 1.17442 0.81359 0.72479 0.69435 0.87926 0.88151 0.78899 0.03104 0.08107 0.04593 1.17422 0.81409 0.71876 0.70263 0.85175 0.94087 0.89930 0.10778 0.26197 0.17503 1.17442 0.81388 0.75502 0.40215 0.92046 0.87808 0.77639 -0.25491 -0.13628 0.21865 1.17439 0.81383 0.75086 0.45332 0.84220 0.81789 0.92460 -0.01092 0.08024 -0.18736 1.17450 0.81377 0.76928 0.39227 0.93372 0.80450 0.80336 -0.05156 0.20492 -0.02969 1.17438 0.81396 0.75314 0.56846 0.92490 0.93287 0.75668 0.14097 0.07903 0.23057 1.17438 0.81399 0.75227 0.56283 0.85474 0.82239 0.93642 0.12166 0.15851 0.18576 1.17437 0.81400 0.75120 0.55883 0.93580 0.91653 0.76515 0.20685 0.01388 0.23973 1.17438 0.81399 0.75036 0.54805 0.85804 0.82733 0.93063 0.12425 0.15666 0.20444 1.17439 0.81388 0.75138 0.59729 0.92060 0.75091 0.93416 0.01864 0.24155 0.19742 1.17441 0.81412 0.75496 0.53024 0.93601 0.91292 0.75611 0.13297 -0.01707 0.24526 1.17442 0.81412 0.75409 0.53524 0.85055 0.81789 0.93529 0.09746 0.14581 0.10525 1.17441 0.81411 0.75428 0.53333 0.92370 0.92416 0.75748 0.03798 0.08243 0.24493 1.17441 0.81412 0.75389 0.53326 0.85508 0.81970 0.92962 0.12794 0.17434 0.06220 1.17438 0.81394 0.75713 0.41116 0.89902 0.78050 0.91907 -0.11831 0.19509 -0.28162 1.17442 0.81415 0.75565 0.53628 0.91117 0.93404 0.75641 -0.01174 0.13395 0.23856 1.17442 0.81416 0.75493 0.54054 0.86436 0.82734 0.91054 0.17888 0.20273 -0.02681 1.17441 0.81402 0.75367 0.55573 0.91810 0.75662 0.92874 0.06472 0.25032 0.18828 1.17440 0.81396 0.75503 0.58699 0.95170 0.73887 0.91617 0.11329 0.22169 0.10015 1.17441 0.81413 0.75357 0.53646 0.92784 0.76208 0.91836 0.10041 0.24122 0.01401 1.17441 0.81410 0.75483 0.53181 0.91294 0.75442 0.93722 -0.03563 0.24011 0.15158 1.17444 0.81414 0.75749 0.53503 0.93448 0.74852 0.91216 0.12404 0.23317 0.00344 0.50923 0.22587 0.51008 0.22493 0.51421 0.23167 0.51166 0.20253 0.51716 0.23820 0.51743 0.24325 0.51454 0.26483 0.51611 0.25741 0.51588 0.25640 0.51610 0.25777 0.51615 0.25778 0.51588 0.25446 0.51583 0.25591 0.51646 0.25699 0.50851 0.18157 0.51606 0.25564 0.51551 0.25495 0.51567 0.25360 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 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 -0.081606 -0.088391 -0.114952 -0.646400 0.452131 0.340952 0.184924 -0.374964 -0.382945 -0.376346 -0.388138 -0.400208 -0.239928 -0.230114 -0.246812 -0.244543 0.449632 -0.242899 -0.241087 -0.404606 -0.372260 -0.242489 -0.235801 -0.236905 0.264898 0.264993 0.254119 0.285806 0.244638 0.239321 0.220624 0.226483 0.227721 0.226133 0.226074 0.229652 0.228264 0.226545 0.309923 0.228302 0.229539 0.230721 0.00000 7.89511935e-02 1.03299398e-01 -1.15464092e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2007 0.2626 -2.9348 2.9534 -117.6519 -135.7664 -133.9529 -1.2371 -1.8890 -0.2456 11.4719 -6.6427 -4.8292 -1.2371 -1.8890 -0.2456 66.4990 -38.7750 3.6614 -43.2868 45.0281 10.6262 20.5443 32.4694 -10.1418 -8.2418 -8698.0783 -2929.9071 -871.1682 -321.4904 -26.2248 -394.9982 -118.5711 -72.5307 -181.2926 -2067.8178 -1626.0419 -709.8598 -73.3532 -31.2044 -181.1445 0 -957.2853176 4.619E-9 1.347E-5 8.5290458,-4.9386652,-3.5903807,-0.9197586,-1.4044359,-0.1826033 C01 [X(C22H18N2)] 0.0789512 0.1032994 -1.1546409 @ -0.000070398 -0.000013886 -0.000044545 0.000049570 0.000004549 0.000005858 0.000055829 0.000018128 0.000067649 0.000004772 0.000011333 -0.000030350 -0.000033556 -0.000019846 -0.000003147 0.000002627 0.000009964 -0.000012960 -0.000001089 -0.000000678 -0.000005095 -0.000001201 -0.000011819 -0.000002735 -0.000015561 0.000007554 0.000008051 -0.000001136 0.000012856 0.000003036 0.000007835 -0.000015316 0.000006483 -0.000001885 0.000001700 0.000004586 0.000002427 0.000008623 0.000002559 0.000002853 -0.000006355 -0.000004698 -0.000004326 -0.000007308 -0.000000019 -0.000012510 0.000001652 0.000004897 0.000000345 0.000000650 0.000002514 0.000011799 0.000000568 -0.000001398 0.000004323 0.000005788 -0.000011854 -0.000000137 0.000000047 0.000001911 -0.000006154 0.000004064 -0.000003442 -0.000000588 0.000000488 0.000003898 -0.000000378 0.000002803 0.000003202 -0.000001904 -0.000000058 0.000003307 0.000002444 -0.000005474 0.000000284 0.000002640 -0.000004193 0.000006677 0.000001092 -0.000000890 -0.000002217 -0.000001454 -0.000002067 -0.000005440 0.000004828 0.000001180 0.000000106 -0.000000167 -0.000000178 -0.000001931 0.000000816 -0.000000391 0.000000105 0.000001676 -0.000004725 -0.000003110 -0.000002413 0.000000497 -0.000003253 0.000003182 0.000001491 0.000002184 0.000003052 -0.000001988 -0.000003791 -0.000002272 0.000001097 0.000000581 -0.000001711 -0.000003372 -0.000002846 0.000001540 0.000000067 0.000003399 -0.000001070 -0.000001486 0.000002318 -0.000000222 0.000001462 0.000003936 -0.000001843 0.000001245 0.000001985 -0.000001676 0.000002224 0.000003305 292.24879999999985 AuxInfo=1/0/N:24,18,19,22,23,13,15,14,16,20,21,8,10,9,11,12,4,17,5,6,7,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:42N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s2s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s17;s17;s20;s21;s22s23;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000282327 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.24879999999985 0 1 AuxInfo=1/0/N:24,18,19,22,23,13,15,14,16,20,21,8,10,9,11,12,4,17,5,6,7,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:42N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s2s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s17;s17;s20;s21;s22s23;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13826.inp" -scrdir="/scratch/" chk=000282327-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 000282327 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000041 0.093388 0.026742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.389483e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.3341430887 276 648 276 82 82 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 42 42 42 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 0 292.24879999999985 AuxInfo=1/0/N:24,18,19,22,23,13,15,14,16,20,21,8,10,9,11,12,4,17,5,6,7,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:42N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s2s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s17;s17;s20;s21;s22s23;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.294659 0.000000 1.583701 2.374799 0.000000 2.466815 2.423855 1.563746 0.000000 2.482188 3.329636 1.543264 2.589081 0.000000 2.515507 3.459706 1.531618 2.596391 2.562876 0.000000 2.285318 1.443139 2.427316 1.530228 3.434277 3.588260 0.000000 3.551262 4.600192 2.593775 3.792734 1.416854 2.906116 4.794529 0.000000 2.814003 3.901641 2.567897 3.806060 3.435351 1.418605 4.454011 3.524939 0.000000 3.041410 3.485290 2.557174 3.045895 1.421485 3.879846 3.498077 2.439354 4.737160 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8.165673 5.260328 9.206037 8.322130 7.517872 9.235616 4.724012 10.033183 9.481330 8.507967 10.295696 3.450479 9.727676 10.410166 3.912134 2.168631 3.439296 1.095816 2.179453 7.265573 7.324528 9.694206 7.697785 6.600832 9.389199 5.606876 11.049417 9.790283 8.466554 11.160357 10.549172 11.344081 5.009796 2.509812 4.347673 0.000000 7.749372 6.489505 8.709171 7.921926 9.477446 9.766721 6.433833 10.862619 10.164277 8.956700 10.620130 5.416043 11.674802 11.309391 9.923519 11.724371 3.949438 11.256311 12.045830 3.438185 3.447100 2.181515 2.184674 1.095764 8.271645 8.273589 11.403874 9.710347 7.916122 10.565449 5.915233 12.742849 11.744547 9.746572 12.449957 12.051230 12.980417 4.342875 4.355754 2.515276 2.512877 0.000000 C22H18N2 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 0 292.24879999999985 AuxInfo=1/0/N:24,18,19,22,23,13,15,14,16,20,21,8,10,9,11,12,4,17,5,6,7,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:42N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s2s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s17;s17;s20;s21;s22s23;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3753298 0.1299806 0.1072500 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= 16290 NPrTT= 83994 LenC2= 13742 LenP2D= 43206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.06D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 262 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -956.964790583493 -956.915046207472 0.049744376020 -957.034658997390 -0.119612789918 -956.925728117388 0.108930880002 -957.244890831159 -0.319162713771 -957.266785983564 -0.021895152404 -957.283161225689 -0.016375242126 -957.285078893474 -0.001917667785 -957.285142911440 -0.000064017966 -957.285160188037 -0.000017276597 -957.285344351763 -0.000184163726 -957.285344099511 0.000000252252 -957.285344842215 -0.000000742704 -957.285344974791 -0.000000132575 -957.285345061542 -0.000000086752 -957.285345065777 -0.000000004235 -957.285345066214 -0.000000000437 -957.285345066242 -0.000000000028 -957.285345066249 -0.000000000007 -957.285345066 19 9.522704997486e+02 -5.811687885821e+03 2.107797897917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271989. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.33D+03 2.90D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 4.20D+02 3.13D+00. 126 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.06D+00 1.15D-01. 126 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.72D-04 1.54D-03. 93 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 7.82D-08 2.19D-05. 13 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 8.15D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.33D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 613 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.085 9.728 213.539 4.765 2.212 194.974 793.208 35.190 358.823 48.443 8.107 436.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4750.400S 2018-04-25T02:31:50.000+02:00 -14.04570 -14.04368 -9.95121 -9.94581 -9.92780 -9.92554 -9.92018 -9.91928 -9.91556 -9.91368 -9.91306 -9.91176 -9.90945 -9.90892 -9.90855 -9.90791 -9.90757 -9.90698 -9.90669 -9.90641 -9.90625 -9.90345 -9.90283 -9.90152 -0.95695 -0.79065 -0.78511 -0.77421 -0.74481 -0.73457 -0.69216 -0.67858 -0.67760 -0.67504 -0.67226 -0.65343 -0.61726 -0.57787 -0.55374 -0.54995 -0.54723 -0.54005 -0.53741 -0.51750 -0.48772 -0.47406 -0.46981 -0.44462 -0.43257 -0.42391 -0.42076 -0.40676 -0.40363 -0.40023 -0.39601 -0.38638 -0.38153 -0.37487 -0.37432 -0.37338 -0.36393 -0.35822 -0.34920 -0.34732 -0.33343 -0.32230 -0.32037 -0.31758 -0.30933 -0.30408 -0.30326 -0.30079 -0.29160 -0.27128 -0.26683 -0.23247 -0.23060 -0.22717 -0.22462 -0.22302 -0.20397 -0.19461 -0.11322 -0.05160 -0.04414 -0.04217 -0.04050 -0.03617 -0.02927 0.01628 0.06695 0.08019 0.08514 0.08942 0.09515 0.10045 0.10283 0.11189 0.11966 0.12659 0.12904 0.13083 0.13094 0.13657 0.13776 0.14120 0.14549 0.15360 0.15928 0.16286 0.16580 0.16945 0.17918 0.18366 0.20434 0.20663 0.21385 0.21601 0.22331 0.23017 0.23173 0.23701 0.24431 0.24639 0.25060 0.25690 0.26333 0.27008 0.27369 0.27665 0.27829 0.28285 0.28928 0.29885 0.30240 0.30876 0.31038 0.31372 0.31740 0.32034 0.33187 0.33741 0.34207 0.34719 0.35245 0.35357 0.35712 0.36126 0.36284 0.36614 0.37054 0.37415 0.37454 0.38084 0.38754 0.39186 0.39332 0.39819 0.40287 0.40457 0.40777 0.41468 0.41648 0.42288 0.42727 0.42984 0.43145 0.44134 0.45043 0.46061 0.46235 0.46557 0.46698 0.47711 0.48079 0.48500 0.49164 0.51487 0.52768 0.53030 0.53511 0.54063 0.55104 0.55990 0.56932 0.58534 0.58950 0.60314 0.60541 0.61135 0.61622 0.62600 0.63550 0.63710 0.64355 0.65955 0.66246 0.67299 0.67477 0.69305 0.69706 0.71358 0.71819 0.72542 0.73739 0.76481 0.78050 0.79323 0.81710 0.84935 0.88452 0.89334 0.90677 0.91165 0.91815 0.92182 0.93997 0.95320 0.96129 0.96895 0.97874 0.99231 0.99811 1.02104 1.03288 1.03624 1.04207 1.05829 1.06635 1.08788 1.10065 1.12995 1.14364 1.15014 1.17284 1.19815 1.20868 1.21761 1.25572 1.27880 1.28543 1.30696 1.31993 1.34804 1.36139 1.38392 1.42668 1.46342 1.49222 1.50792 1.52589 1.57853 22.28189 22.33359 22.39848 22.47213 22.54868 22.55273 22.55759 22.56127 22.56615 22.57808 22.62857 22.64258 22.66364 22.67005 22.68309 22.68761 22.69332 22.75377 22.76495 22.77494 22.78124 22.78437 31.39930 31.59012 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 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 -0.081518 -0.088460 -0.115569 -0.646356 0.452466 0.341187 0.185004 -0.374930 -0.382937 -0.376447 -0.388268 -0.400299 -0.239934 -0.230098 -0.246712 -0.244559 0.449618 -0.242949 -0.241034 -0.404657 -0.372220 -0.242462 -0.235851 -0.236861 0.264937 0.265015 0.254085 0.285764 0.244650 0.239375 0.220610 0.226493 0.227725 0.226086 0.226080 0.229678 0.228235 0.226595 0.309905 0.228304 0.229588 0.230719 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.081518 -0.088460 -0.115569 -0.116404 0.452466 0.341187 0.185004 -0.120845 -0.097173 -0.131797 -0.148893 -0.179689 -0.013441 -0.002373 -0.020626 -0.018479 0.449618 -0.013271 -0.012799 -0.178063 -0.062316 -0.014158 -0.006263 -0.006142 0.00000 7.04356954e-02 7.41816250e-02 1.15746862e+00 4.21085356e+02 9.72790580e+00 2.13538518e+02 4.76531023e+00 2.21205005e+00 1.94974360e+02 -6.6076 -3.6684 -0.0009 -0.0006 0.0004 5.2044 8.7148 18.4009 40.3658 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.0824 18.3221 40.3543 43.9296 64.2068 72.0883 86.4053 124.2351 158.5789 193.0112 217.9611 242.5799 261.5351 275.0626 282.9165 312.2073 363.6996 381.3754 400.2777 404.3240 406.9589 432.4749 491.8595 513.8391 528.9466 568.0175 610.7605 613.6090 615.0309 616.5422 655.0542 670.6306 697.4421 699.5184 702.2862 708.8929 754.9322 766.5877 773.0646 784.0084 819.2795 836.7336 850.4001 857.6335 860.0752 866.0149 872.8491 900.6112 926.5267 930.8260 946.8704 978.5920 982.1690 987.1328 987.8688 989.2013 989.9710 992.0776 996.2729 999.9956 1015.4897 1018.6272 1027.4112 1032.1466 1044.3701 1074.3955 1085.6616 1091.7095 1117.7889 1134.1477 1172.4016 1173.4389 1173.5639 1189.8703 1194.5740 1198.0238 1202.3249 1221.0913 1236.3619 1260.7704 1316.9698 1319.8006 1326.3649 1347.7434 1373.0634 1378.6191 1382.4044 1396.1079 1433.3699 1434.7551 1441.4500 1460.2959 1480.9137 1481.4645 1482.4818 1576.2609 1587.4329 1589.2916 1607.1453 1608.1647 1612.0400 1649.7647 3016.5191 3077.6655 3089.5829 3115.9393 3118.8543 3119.3731 3127.7511 3128.5009 3129.5696 3140.9003 3141.3160 3143.7749 3154.8175 3157.7802 3160.2821 3166.2325 3170.8724 3171.6497 3.8774 5.4022 3.7576 3.8622 5.1817 5.0511 4.9075 5.1485 6.0890 4.3161 5.1955 4.8460 4.2565 5.0761 4.1452 2.9683 4.8787 6.0798 2.8211 2.8628 2.9309 4.8401 3.3132 3.4684 3.9376 3.4500 5.8184 6.1929 6.3486 6.2629 6.1207 6.1750 4.6814 1.7306 1.7181 1.7849 2.4543 2.3248 1.7402 3.9927 3.0403 5.0386 1.2656 1.2700 1.2885 3.7151 5.0247 1.3718 1.4373 1.4927 1.5141 1.3962 1.3976 1.5172 6.0981 4.3381 5.5807 2.3653 1.3312 1.3527 1.3337 3.8304 2.1879 2.0268 2.4050 2.0808 1.6159 1.6681 2.8278 1.3370 1.0521 1.0608 1.0526 1.1398 1.1280 1.1188 3.1280 1.6774 2.0458 2.4867 1.3591 1.7007 1.3771 1.6825 6.2182 7.9753 9.5129 3.6114 2.2492 2.2238 2.2554 1.1027 2.1891 2.2279 2.2462 5.7250 6.1303 6.0595 5.8740 5.9710 6.0741 8.0520 1.0610 1.1029 1.0883 1.0875 1.0856 1.0859 1.0873 1.0878 1.0872 1.0929 1.0934 1.0930 1.0952 1.0975 1.0977 1.1002 1.0977 1.0985 0.0001 0.0011 0.0036 0.0044 0.0126 0.0155 0.0216 0.0468 0.0902 0.0947 0.1454 0.1680 0.1715 0.2263 0.1955 0.1705 0.3802 0.5210 0.2663 0.2757 0.2860 0.5334 0.4723 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