Gaussian 09 GINC-KIMIK2023 CBGUSER 000015581 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.20139999999986 0 1 AuxInfo=1/0/N:18,19,20,21,10,12,11,13,14,16,15,17,5,6,8,9,7,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:42ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4s5s6;s2;s3;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s2;s2;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31846.inp" -scrdir="/scratch/" chk=000015581.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 000015581 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 16 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 2 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 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 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 4 42 8 18 19 9 20 21 7 7 10 12 7 11 13 14 16 15 17 14 22 15 23 16 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.3974 0.972 1.4103 1.4495 1.4495 1.4103 1.4495 1.4494 1.3229 1.4542 1.3948 1.395 1.5042 1.3705 1.3706 1.395 1.395 1.3951 1.3949 1.3948 1.0853 1.3949 1.0855 1.3949 1.0867 1.3949 1.0855 1.0864 1.0854 1.0863 1.0856 1.0951 1.0959 1.0958 1.0958 1.0959 1.095 1.0957 1.0958 1.0958 1.0958 1.0957 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 18 9 9 20 1 7 7 10 7 7 11 4 4 5 2 2 14 3 3 15 5 5 14 6 6 15 5 5 16 6 6 17 8 8 10 9 9 11 8 8 12 9 9 13 2 2 2 30 30 31 2 2 2 33 33 34 3 3 3 36 36 37 3 3 3 39 39 40 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 18 18 19 19 8 8 8 19 19 19 8 8 8 18 18 18 20 20 21 21 9 9 9 21 21 21 9 9 9 20 20 20 1 1 10 10 12 12 7 7 12 12 7 7 10 10 11 11 13 13 7 7 13 13 7 7 11 11 2 2 16 16 2 2 14 14 3 3 17 17 3 3 15 15 5 5 22 22 6 6 23 23 5 5 24 24 6 6 25 25 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 8 8 8 8 18 18 18 18 18 18 19 19 19 19 19 19 9 9 9 9 20 20 20 20 20 20 21 21 21 21 21 21 7 7 7 7 7 7 10 10 10 10 12 12 12 12 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 14 16 14 16 30 31 32 30 31 32 33 34 35 33 34 35 15 17 15 17 36 37 38 36 37 38 39 40 41 39 40 41 5 6 4 6 4 6 14 22 14 22 16 24 16 24 4 5 4 5 15 23 15 23 17 25 17 25 10 26 10 26 12 28 12 28 11 27 11 27 13 29 13 29 8 26 8 26 9 27 9 27 8 28 8 28 9 29 9 29 179.9939 30.0018 -150.0067 -150.6462 29.3454 -79.4619 42.2587 161.151 101.1779 -137.1015 -18.2093 161.0164 42.1863 -79.5766 -19.6233 -138.4535 99.7837 179.3566 -0.6491 0.0006 179.9948 61.4768 -60.9386 -179.7408 -119.159 118.4256 -0.3766 -179.7222 -60.9583 61.4485 0.9137 119.6775 -117.9157 -179.9963 -0.3621 179.6387 0.0025 -0.3303 -179.9665 -179.9645 -0.146 0.0044 179.823 179.9693 -0.2079 0.0003 179.8232 -89.6376 89.9982 90.3959 -89.9683 -179.9606 0.0612 0.0039 -179.9742 179.9711 -0.0569 0.0066 179.9786 -179.9987 0.7531 0.0098 -179.2384 -179.9966 0.7691 -0.005 -179.2393 -179.996 -0.029 0.0097 179.9768 -179.9933 -0.0202 0.001 179.9741 -0.0095 179.2659 -179.8383 -0.563 -0.0121 -179.9809 179.9665 -0.0023 0.0 179.2626 -179.8293 -0.5667 -0.0089 -179.9835 -179.9815 0.0439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 252 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= 14196 NPrTT= 72135 LenC2= 11789 LenP2D= 37103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.82D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00310 0.01001 0.01031 0.01039 0.01162 0.01171 0.01354 0.01535 0.01614 0.01700 0.01931 0.01971 0.01993 0.02055 0.02110 0.02122 0.02155 0.02156 0.02157 0.02159 0.02161 0.02172 0.02186 0.02235 0.02262 0.02274 0.02319 0.02448 0.02564 0.04185 0.07026 0.07226 0.07239 0.07245 0.07344 0.07521 0.07526 0.07530 0.14714 0.15216 0.15878 0.15988 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16008 0.16011 0.16028 0.16048 0.16128 0.16197 0.16296 0.16641 0.21829 0.22015 0.22168 0.22805 0.22886 0.23095 0.24392 0.24978 0.24998 0.24999 0.25041 0.25112 0.25317 0.26804 0.27875 0.30540 0.32748 0.34061 0.34125 0.34142 0.34149 0.34152 0.34157 0.34161 0.34171 0.34190 0.34206 0.34252 0.34521 0.34967 0.35200 0.35258 0.35314 0.35343 0.35375 0.35415 0.35557 0.37333 0.38211 0.38254 0.38332 0.38638 0.39388 0.41612 0.42206 0.42443 0.43223 0.44298 0.44524 0.46282 0.46322 0.46483 0.46855 0.47630 0.48328 0.48970 0.51016 0.52991 0.54067 0.69047 RFO step: Lambda=-3.43163502D-07. 1 2 3 0.00154017 0.00000107 0.00000000 0.00000069 0.00000007 0.00000007 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 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 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 2.79185 1.87355 2.64471 2.77239 2.77314 2.64319 2.77351 2.77411 2.52106 2.82213 2.68665 2.68770 2.81380 2.69014 2.69086 2.70511 2.70762 2.70617 2.70557 2.65677 2.07001 2.65258 2.06416 2.65249 2.06849 2.65422 2.07021 2.06689 2.06657 2.06704 2.06636 2.09709 2.09643 2.08171 2.08166 2.09651 2.09644 2.09590 2.09707 2.08156 2.08166 2.09564 2.09683 1.75970 2.09466 2.09592 2.09238 2.09524 2.09553 2.09174 1.96656 2.12200 2.11425 2.04625 2.14619 2.09487 2.04213 1.97214 2.21801 2.09303 2.11810 2.11768 2.04741 2.11817 2.11786 2.04715 2.12459 2.08320 2.07526 2.12352 2.07926 2.08041 2.12530 2.06760 2.09028 2.12995 2.07860 2.07452 2.11124 2.10110 2.07080 2.11523 2.09803 2.06986 2.11157 2.09981 2.07178 2.10816 2.10175 2.07328 1.95358 1.95071 1.91089 1.88115 1.88308 1.88178 1.91012 1.95254 1.95239 1.88221 1.88262 1.88130 1.95039 1.95395 1.91019 1.88162 1.88178 1.88327 1.90994 1.94988 1.95394 1.88190 1.88380 1.88179 -3.08517 -0.00324 3.14143 -3.12168 0.02298 -1.06479 1.04734 3.13115 2.05370 -2.11735 -0.03355 3.12576 1.04077 -1.07201 0.00729 -2.07771 2.09270 3.11762 -0.02276 0.01541 -3.12496 1.05282 -1.05996 3.13596 -2.12807 2.04233 -0.04493 -3.13101 -1.04820 1.06442 0.04989 2.13270 -2.03786 3.08211 -0.05530 2.57776 -0.56768 -0.52285 2.61489 -3.10428 0.01880 -0.00214 3.12095 3.10664 -0.03782 0.00430 -3.14015 -0.63924 2.50680 2.50143 -0.63572 -3.12472 0.01681 0.01777 -3.12388 -3.14082 -0.01562 -0.00009 3.12510 -3.13905 0.01328 -0.00041 -3.13127 3.14118 0.00631 0.00254 -3.13233 -3.13311 -0.00382 0.00731 3.13660 -3.13266 0.01236 0.01011 -3.12805 0.00027 3.13131 -3.12290 0.00814 -0.02172 3.13197 3.11993 -0.00956 -0.00462 3.13035 3.13987 -0.00834 -0.01384 3.12437 -3.13908 -0.00086 -0.00002 0.00004 0.00010 -0.00006 -0.00004 0.00000 -0.00003 -0.00002 0.00003 0.00010 0.00002 0.00011 -0.00009 0.00014 0.00005 0.00002 0.00006 0.00006 0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00007 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00001 0.00001 0.00005 0.00002 0.00003 0.00001 0.00000 0.00003 0.00002 0.00008 -0.00003 -0.00007 0.00009 -0.00002 -0.00001 0.00003 0.00000 0.00005 -0.00002 -0.00003 -0.00003 0.00008 -0.00005 0.00003 -0.00005 0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00005 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00004 0.00001 -0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00004 0.00004 -0.00004 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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-0.00010 0.00011 0.00028 -0.00006 0.00002 -0.00008 -0.00039 0.00022 -0.00003 -0.00012 0.00024 0.00035 -0.00036 -0.00008 0.00009 0.00005 0.00003 -0.00017 -0.00003 0.00002 0.00005 0.00012 0.00003 0.00002 -0.00006 -0.00016 -0.00006 0.00112 0.00149 0.00087 0.00124 -0.00275 -0.00270 -0.00245 -0.00251 -0.00246 -0.00222 -0.00157 -0.00191 -0.00188 -0.00181 -0.00214 -0.00212 0.00036 0.00068 0.00014 0.00046 0.00000 0.00011 0.00003 0.00021 0.00033 0.00025 -0.00089 -0.00076 -0.00087 -0.00110 -0.00097 -0.00108 -0.00023 0.00031 -0.00019 -0.00068 -0.00055 -0.00104 -0.00011 -0.00036 0.00023 -0.00002 0.00006 0.00006 -0.00029 -0.00028 0.00092 0.00149 0.00061 0.00118 -0.00019 -0.00009 0.00011 0.00021 -0.00002 -0.00022 -0.00031 -0.00051 0.00019 0.00014 -0.00016 -0.00022 -0.00025 -0.00003 0.00011 0.00033 0.00014 0.00038 -0.00017 0.00008 -0.00033 -0.00019 -0.00003 0.00012 -0.00001 0.00005 0.00024 0.00030 0.00013 -0.00011 0.00003 -0.00021 0.00012 -0.00010 0.00012 -0.00010 0.00028 0.00013 0.00048 0.00033 -0.00008 0.00008 0.00028 -0.00016 -0.00013 0.00004 -0.00010 -0.00007 0.00009 0.00026 0.00003 0.00025 -0.00030 0.00032 0.00011 -0.00002 0.00007 0.00014 0.00002 0.00002 0.00005 -0.00007 0.00003 -0.00012 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00019 -0.00002 0.00005 0.00005 0.00000 0.00018 0.00008 0.00008 0.00003 0.00003 0.00009 0.00006 0.00044 -0.00007 -0.00025 0.00033 -0.00011 -0.00003 0.00015 0.00013 0.00025 -0.00015 -0.00008 -0.00010 0.00028 -0.00018 -0.00006 0.00002 0.00004 0.00007 -0.00017 0.00010 0.00005 -0.00006 0.00001 0.00006 -0.00020 0.00013 0.00004 -0.00005 0.00001 0.00005 -0.00036 0.00031 0.00015 -0.00006 -0.00009 -0.00006 -0.00012 0.00018 0.00001 -0.00016 0.00015 -0.00006 -0.00020 0.00027 -0.00003 -0.00009 0.00012 0.00026 -0.00005 0.00001 -0.00007 -0.00049 0.00032 -0.00003 -0.00011 0.00024 0.00042 -0.00046 -0.00007 0.00011 0.00008 0.00001 -0.00019 -0.00004 0.00002 0.00003 0.00014 0.00005 0.00001 -0.00005 -0.00018 -0.00001 0.00113 0.00142 0.00084 0.00113 -0.00204 -0.00199 -0.00161 -0.00177 -0.00171 -0.00133 -0.00064 -0.00108 -0.00109 -0.00092 -0.00136 -0.00137 0.00027 0.00058 0.00021 0.00052 0.00003 0.00015 0.00006 0.00009 0.00020 0.00012 -0.00106 -0.00094 -0.00104 -0.00111 -0.00099 -0.00110 -0.00027 0.00044 0.00006 -0.00060 -0.00020 -0.00085 -0.00011 -0.00046 0.00013 -0.00021 0.00002 -0.00007 -0.00023 -0.00032 0.00062 0.00137 0.00018 0.00094 -0.00019 -0.00010 0.00023 0.00031 0.00001 -0.00018 -0.00040 -0.00058 0.00012 -0.00004 -0.00016 -0.00032 -0.00021 -0.00010 0.00007 0.00018 0.00018 0.00042 -0.00012 0.00012 -0.00035 -0.00018 -0.00005 0.00012 0.00006 0.00022 0.00041 0.00057 0.00003 -0.00021 -0.00006 -0.00030 0.00013 0.00002 0.00022 0.00011 0.00032 0.00015 0.00050 0.00033 2.79177 1.87363 2.64498 2.77223 2.77301 2.64323 2.77341 2.77404 2.52115 2.82239 2.68668 2.68794 2.81350 2.69045 2.69097 2.70509 2.70768 2.70631 2.70559 2.65680 2.07006 2.65252 2.06419 2.65238 2.06851 2.65418 2.07023 2.06687 2.06656 2.06703 2.06636 2.09727 2.09641 2.08176 2.08171 2.09652 2.09661 2.09598 2.09715 2.08159 2.08169 2.09574 2.09689 1.76015 2.09458 2.09567 2.09271 2.09513 2.09549 2.09190 1.96670 2.12225 2.11409 2.04616 2.14608 2.09515 2.04195 1.97207 2.21804 2.09307 2.11816 2.11751 2.04751 2.11823 2.11780 2.04716 2.12464 2.08300 2.07539 2.12356 2.07921 2.08042 2.12536 2.06724 2.09058 2.13010 2.07854 2.07443 2.11118 2.10098 2.07098 2.11524 2.09788 2.07001 2.11151 2.09961 2.07205 2.10813 2.10165 2.07340 1.95384 1.95066 1.91090 1.88108 1.88259 1.88210 1.91009 1.95243 1.95263 1.88263 1.88216 1.88124 1.95050 1.95403 1.91021 1.88143 1.88174 1.88329 1.90998 1.95002 1.95398 1.88191 1.88375 1.88161 -3.08519 -0.00211 -3.14034 -3.12084 0.02412 -1.06684 1.04536 3.12954 2.05193 -2.11906 -0.03488 3.12512 1.03968 -1.07310 0.00636 -2.07907 2.09133 3.11788 -0.02218 0.01562 -3.12445 1.05285 -1.05981 3.13602 -2.12798 2.04254 -0.04481 -3.13207 -1.04914 1.06338 0.04877 2.13170 -2.03896 3.08184 -0.05486 2.57782 -0.56828 -0.52305 2.61403 -3.10439 0.01835 -0.00200 3.12074 3.10666 -0.03788 0.00408 -3.14047 -0.63863 2.50817 2.50161 -0.63478 -3.12491 0.01671 0.01799 -3.12357 -3.14081 -0.01580 -0.00050 3.12452 -3.13893 0.01323 -0.00057 -3.13159 3.14097 0.00621 0.00261 -3.13215 -3.13293 -0.00340 0.00719 3.13672 -3.13301 0.01219 0.01006 -3.12793 0.00033 3.13153 -3.12249 0.00871 -0.02170 3.13176 3.11987 -0.00986 -0.00449 3.13037 3.14009 -0.00823 -0.01352 3.12453 -3.13858 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000029 0.006677 0.001540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.495564e-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 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 4 42 8 18 19 9 20 21 7 7 10 12 7 11 13 14 16 15 17 14 22 15 23 16 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.4774 0.9914 1.3995 1.4671 1.4675 1.3987 1.4677 1.468 1.3341 1.4934 1.4217 1.4223 1.489 1.4236 1.4239 1.4315 1.4328 1.432 1.4317 1.4059 1.0954 1.4037 1.0923 1.4036 1.0946 1.4046 1.0955 1.0937 1.0936 1.0938 1.0935 1.1097 1.1094 1.1016 1.1016 1.1094 1.1094 1.1091 1.1097 1.1015 1.1016 1.109 1.1096 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 8 8 18 9 9 20 1 7 7 10 7 7 11 4 4 5 2 2 14 3 3 15 5 5 14 6 6 15 5 5 16 6 6 17 8 8 10 9 9 11 8 8 12 9 9 13 2 2 2 30 30 31 2 2 2 33 33 34 3 3 3 36 36 37 3 3 3 39 39 40 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 42 18 19 19 20 21 21 7 10 12 12 11 13 13 5 6 6 14 16 16 15 17 17 14 22 22 15 23 23 16 24 24 17 25 25 10 26 26 11 27 27 12 28 28 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 100.8236 120.0149 120.0872 119.8845 120.0486 120.0648 119.8481 112.6758 121.5819 121.1374 117.2413 122.9675 120.0271 117.0054 112.995 127.0828 119.9217 121.358 121.3339 117.3079 121.3624 121.3444 117.2931 121.73 119.3583 118.9034 121.6685 119.1326 119.1989 121.771 118.4648 119.764 122.0374 119.095 118.861 120.9651 120.3839 118.6483 121.1937 120.2084 118.5942 120.9843 120.3103 118.7043 120.7885 120.4211 118.7901 111.932 111.7677 109.486 107.7821 107.8923 107.8179 109.4417 111.8722 111.8636 107.8429 107.8665 107.7907 111.7492 111.9531 109.446 107.8091 107.818 107.9036 109.4318 111.7201 111.9524 107.8247 107.934 107.8187 -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 = 0.0|-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 = -0.0001|-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 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 42 18 18 19 19 8 8 8 19 19 19 8 8 8 18 18 18 20 20 21 21 9 9 9 21 21 21 9 9 9 20 20 20 1 1 10 10 12 12 7 7 12 12 7 7 10 10 11 11 13 13 7 7 13 13 7 7 11 11 2 2 16 16 2 2 14 14 3 3 17 17 3 3 15 15 5 5 22 22 6 6 23 23 5 5 24 24 6 6 25 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 8 8 8 8 18 18 18 18 18 18 19 19 19 19 19 19 9 9 9 9 20 20 20 20 20 20 21 21 21 21 21 21 7 7 7 7 7 7 10 10 10 10 12 12 12 12 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 14 16 14 16 30 31 32 30 31 32 33 34 35 33 34 35 15 17 15 17 36 37 38 36 37 38 39 40 41 39 40 41 5 6 4 6 4 6 14 22 14 22 16 24 16 24 4 5 4 5 15 23 15 23 17 25 17 25 10 26 10 26 12 28 12 28 11 27 11 27 13 29 13 29 8 26 8 26 9 27 9 27 8 28 8 28 9 29 9 -176.7674 -0.1854 -180.0096 -178.859 1.3168 -61.0082 60.0083 179.4015 117.6681 -121.3154 -1.9222 179.0929 59.6315 -61.4219 0.4175 -119.0438 119.9028 178.6262 -1.3038 0.8828 -179.0471 60.322 -60.7312 179.6775 -121.9297 117.0171 -2.5742 -179.3937 -60.0576 60.9869 2.8583 122.1945 -116.7611 176.5917 -3.1684 147.6949 -32.5259 -29.9573 149.8219 -177.8623 1.0773 -0.1224 178.8172 177.9972 -2.1667 0.2467 -179.9172 -36.6258 143.629 143.3214 -36.4239 -179.0334 0.9633 1.0179 -178.9854 -179.9557 -0.8951 -0.0054 179.0552 -179.8543 0.7606 -0.0234 -179.4084 179.9766 0.3617 0.1456 -179.4693 -179.5141 -0.2186 0.4186 179.7141 -179.4883 0.7084 0.579 -179.2243 0.0153 179.4108 -178.9289 0.4666 -1.2446 179.4489 178.7588 -0.5478 -0.2648 179.3561 179.9012 -0.4779 -0.7931 179.0133 -179.8558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.17426 0.81384 0.75367 0.39982 0.91191 0.92688 0.81477 -0.14057 -0.27105 0.22958 1.17420 0.81382 0.75103 0.39066 0.88470 0.84252 0.93841 -0.05277 0.13782 -0.22688 1.17435 0.81371 0.76339 0.42122 0.93646 0.86769 0.78013 0.04396 0.05230 0.25023 1.17438 0.81401 0.76682 0.29694 0.86346 0.92802 0.79946 -0.11343 -0.18067 0.19545 1.17437 0.81402 0.76760 0.28306 0.82419 0.81211 0.96023 -0.01656 0.11779 -0.17008 1.17434 0.81387 0.75155 0.56945 0.95034 0.93174 0.75236 0.13030 0.07913 0.22911 1.17433 0.81391 0.75005 0.54335 0.89041 0.80804 0.94604 0.11431 0.20344 0.16309 1.17434 0.81393 0.75001 0.56238 0.92361 0.96156 0.74652 0.06255 0.20348 0.22263 1.17433 0.81392 0.75019 0.54215 0.89049 0.80739 0.94659 0.11244 0.19784 0.16965 1.17427 0.81401 0.74549 0.52742 0.91935 0.93941 0.79966 0.02442 0.18002 0.27632 1.17426 0.81406 0.74526 0.51981 0.89906 0.83937 0.92494 0.10666 0.21976 0.12668 1.17428 0.81400 0.74557 0.53840 0.94443 0.91678 0.79419 0.13659 0.04358 0.27058 1.17426 0.81406 0.74517 0.52038 0.89916 0.84058 0.92370 0.10721 0.22517 0.12111 1.17422 0.81439 0.73483 0.69439 0.95885 0.81880 0.92805 0.23044 0.10660 0.20576 1.17422 0.81439 0.73477 0.69467 0.84294 0.93595 0.92686 0.13926 0.19984 0.20409 1.17421 0.81438 0.73448 0.69517 0.91986 0.94237 0.84529 0.20436 0.21192 0.12568 1.17421 0.81438 0.73447 0.69518 0.92149 0.94675 0.83933 0.20573 0.21532 0.12104 0.51872 0.22457 0.52029 0.22849 0.51713 0.21334 0.52033 0.22841 0.52076 0.24315 0.52158 0.23398 0.52093 0.24136 0.52154 0.23418 0.51892 0.25843 0.51525 0.24220 0.51603 0.25805 0.51601 0.25824 0.51523 0.24164 0.51893 0.25843 0.51722 0.25231 0.51691 0.24971 0.51598 0.26419 0.51598 0.26421 0.51714 0.25202 0.51698 0.24997 0.49608 0.14005 0.2125 2.7705 -0.0885 2.7800 -86.2951 -113.2908 -121.3732 -2.4366 -0.3163 0.7225 20.6913 -6.3044 -14.3868 -2.4366 -0.3163 0.7225 26.8997 -67.4905 0.3227 3.8869 81.6591 -8.0797 -25.2923 -5.7707 4.4423 3.6300 -8224.8521 -1556.1236 -566.4064 -125.3076 -34.5026 113.0588 -13.9970 2.5075 -1.9982 -1784.3177 -1700.5547 -427.1339 11.0438 12.8039 -7.5271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:18,19,20,21,10,12,11,13,14,16,15,17,5,6,8,9,7,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:42ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4s5s6;s2;s3;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s2;s2;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.862039 0.000000 6.332569 9.998918 0.000000 1.477384 6.405897 6.686939 0.000000 3.697971 4.289700 6.631322 2.359379 0.000000 2.807824 6.667998 4.291626 2.528326 2.581821 0.000000 2.341394 5.782562 5.780213 1.334085 1.493409 1.488998 0.000000 6.485402 1.399518 8.812988 5.041529 2.890184 5.299785 4.383084 0.000000 5.055258 8.822461 1.398715 5.308409 5.269507 2.892915 4.381535 7.580311 0.000000 4.847399 3.751726 6.488302 3.619704 1.421714 3.062893 2.544691 2.469142 5.233587 0.000000 2.817109 7.923665 3.751168 3.151485 3.826594 1.423559 2.559401 6.559876 2.470491 4.226226 0.000000 4.261115 3.750574 7.930548 2.821732 1.422268 3.833273 2.539636 2.468570 6.567665 2.428017 5.073031 0.000000 4.078828 6.566815 3.748326 3.713890 3.051070 1.423941 2.523233 5.296461 2.466028 3.155150 2.427962 4.247446 0.000000 6.110672 2.468372 7.643754 4.774183 2.469864 4.449464 3.840762 1.431484 6.464661 1.405903 5.626481 2.812970 4.365547 0.000000 4.065985 8.885892 2.468219 4.529491 4.988334 2.468807 3.846777 7.567842 1.432046 5.155279 1.403685 6.289188 2.808134 6.503836 0.000000 5.651663 2.469240 8.907235 4.195503 2.468868 5.013017 3.835689 1.432810 7.590817 2.812988 6.290343 1.403639 5.213478 2.446224 7.439438 0.000000 5.026282 7.701830 2.467723 4.940552 4.424249 2.474323 3.826428 6.504969 1.431727 4.327431 2.816492 5.643645 1.404554 5.454854 2.445587 6.553420 0.000000 8.840240 1.467085 10.198453 7.422837 5.182093 7.311800 6.640689 2.482968 9.137199 4.284574 8.497908 4.951229 7.070797 2.878716 9.313416 3.808755 8.035854 0.000000 8.516966 1.467483 11.219609 7.049571 5.182956 7.684558 6.638982 2.484219 10.002375 4.952984 8.969911 4.284348 7.651270 3.808577 10.017451 2.880798 8.855478 2.539931 0.000000 7.441243 10.235966 1.467678 7.652965 7.277322 5.185886 6.631635 9.156242 2.483216 7.003431 4.953267 8.513335 4.283455 7.999792 3.808363 9.357202 2.878925 10.330347 11.462948 0.000000 6.807402 11.186449 1.467998 7.385699 7.646726 5.183892 6.644657 9.967249 2.483697 7.561517 4.283424 8.971444 4.949346 8.774320 2.879919 10.021554 3.808421 11.387492 12.415701 2.540422 0.000000 4.958974 4.625811 5.660877 3.961965 2.179040 2.760602 2.759286 3.452379 4.476934 1.095401 3.712395 3.425709 2.764989 2.159899 4.446667 3.908230 3.703848 4.903087 5.921787 6.207158 6.692008 0.000000 2.339588 8.285369 4.624338 2.936967 4.135636 2.175698 2.781347 6.912403 3.452311 4.683462 1.092306 5.267918 3.422043 6.070602 2.158574 6.533940 3.908668 8.929312 9.261883 5.920446 4.902004 4.266982 0.000000 3.865762 4.632879 8.298329 2.539952 2.169104 4.118288 2.734844 3.457373 6.920569 3.418938 5.260650 1.094600 4.679639 3.907567 6.536151 2.166518 6.075612 5.926480 4.914915 8.944795 9.277347 4.330051 5.333936 0.000000 4.583662 5.790708 4.623411 3.939262 2.753062 2.178259 2.722114 4.585715 3.449929 2.796231 3.424740 3.742610 1.095507 3.788608 3.903583 4.534961 2.158317 6.328769 6.828992 4.903137 5.919269 2.693194 4.334077 4.258335 0.000000 6.986785 2.724655 7.781868 5.714562 3.446207 5.081857 4.699526 2.197556 6.722686 2.155760 6.156862 3.906342 4.850925 1.093749 6.874368 3.448731 5.741236 2.531852 4.185652 8.037717 8.910508 2.459739 6.656495 5.000883 4.317372 0.000000 4.532757 9.848690 2.721681 5.213509 5.920798 3.445176 4.711117 8.528858 2.196038 6.099207 2.153044 7.210198 3.901419 7.449388 1.093579 8.388097 3.446746 10.255540 10.984408 4.182877 2.529843 5.355915 2.459977 7.406177 4.996904 7.789283 0.000000 6.261701 2.724234 9.892495 4.839222 3.445782 5.945437 4.693508 2.198029 8.569363 3.906474 7.215471 2.154408 6.163909 3.448128 8.400530 1.093828 7.514219 4.184978 2.532877 10.324438 11.011406 5.001785 7.402650 2.472413 5.446830 4.372204 9.341359 0.000000 6.008505 7.867699 2.724671 5.839339 5.054807 3.450507 4.678936 6.782940 2.197943 4.814402 3.909539 6.179647 2.155869 5.752331 3.448031 6.941020 1.093469 8.099014 9.025152 2.532670 4.186219 4.229259 5.001679 6.664894 2.459959 5.929466 4.370612 7.874877 0.000000 8.789965 2.144766 10.098590 7.400746 5.233341 7.262812 6.624975 2.825578 9.049568 4.212662 8.327288 5.181439 7.141202 2.879327 9.133037 4.180856 8.073325 1.109730 3.274363 10.322188 11.198606 4.690311 8.690752 6.193389 6.539072 2.336043 10.007393 4.679991 8.222183 0.000000 8.910451 2.142477 9.615811 7.553412 5.217453 7.093772 6.620934 2.816171 8.641786 4.193910 8.295103 5.171057 6.648665 2.861313 8.977489 4.173407 7.484547 1.109383 3.294450 9.616184 10.859864 4.676334 8.849052 6.184679 5.862832 2.322300 9.947849 4.673935 7.421018 1.792816 0.000000 9.839303 2.108093 11.258013 8.401205 6.199715 8.388432 7.675456 3.389424 10.213787 5.369101 9.589375 5.831177 8.129744 3.964282 10.410891 4.577218 9.086798 1.101593 2.576655 11.339253 12.462922 6.004650 10.009311 6.739401 7.348203 3.620130 11.356533 4.737671 9.102969 1.787782 1.786655 0.000000 9.594489 2.107860 12.052400 8.123876 6.200044 8.665627 7.673791 3.389816 10.878406 5.832148 9.944090 5.368642 8.565695 4.575967 10.947995 3.966151 9.712738 2.575714 1.101567 12.228218 13.266419 6.732044 10.257656 6.016466 7.723269 4.737102 11.915963 3.621398 9.817155 3.334948 3.365584 2.135369 0.000000 8.288464 2.144148 11.568907 6.824399 5.218293 7.792372 6.605277 2.816831 10.293665 5.168348 9.011018 4.197768 7.957248 4.168315 10.155695 2.869870 9.234328 3.281909 1.109428 11.939077 12.691446 6.172659 9.173501 4.692498 7.225532 4.666475 11.072928 2.337700 9.521713 3.746245 4.171412 3.356260 1.786955 0.000000 8.448789 2.144010 11.193705 7.020826 5.235775 7.674229 6.636467 2.828694 9.979945 5.188816 9.021786 4.210052 7.558218 4.186929 10.058531 2.876277 8.765642 3.286991 1.109387 11.377155 12.438233 6.200427 9.362798 4.701497 6.657682 4.689657 11.062148 2.324478 8.879677 4.164069 3.778962 3.345998 1.787190 1.792674 0.000000 7.736008 9.623365 2.142552 7.744997 7.039584 5.225289 6.604554 8.633003 2.818407 6.565796 5.182492 8.281444 4.191188 7.428244 4.180430 8.989084 2.858353 9.590591 10.899394 1.109101 3.298202 5.733754 6.193727 8.833745 4.669590 7.342668 4.683694 9.979640 2.311794 9.569746 8.825031 10.573673 11.599234 11.435201 10.862149 0.000000 7.388082 10.208745 2.145541 7.603374 7.254269 5.234778 6.617024 9.129991 2.824581 7.109957 5.175469 8.380507 4.215702 8.089687 4.173405 9.231688 2.883858 10.396423 11.352727 1.109723 3.271064 6.446988 6.176013 8.736862 4.699760 8.217604 4.666306 10.135749 2.349384 10.502508 9.663601 11.382454 12.136285 11.855353 11.160400 1.792891 0.000000 8.351280 11.281839 2.108044 8.652347 8.350548 6.202742 7.667946 10.221154 3.388936 8.052614 5.832101 9.602401 5.367477 9.036472 4.576120 10.448721 3.964164 11.320229 12.528327 1.101513 2.576242 7.216307 6.730890 10.026811 6.004519 9.022558 4.734662 11.421860 3.620932 11.282838 10.582413 12.319703 13.274554 13.013516 12.454611 1.786364 1.787840 0.000000 7.884722 12.014953 2.108184 8.455264 8.623002 6.201317 7.677386 10.838871 3.389201 8.464906 5.367844 9.946518 5.828907 9.620145 3.965119 10.953680 4.575813 12.140702 13.268392 2.576246 1.101570 7.570091 6.003522 10.277878 6.730199 9.685001 3.618248 11.948563 4.737899 11.962447 11.547509 13.198560 14.086241 13.597713 13.279163 3.360080 3.341094 2.134942 0.000000 6.803166 11.090750 2.142370 7.342767 7.599380 5.218853 6.620468 9.882782 2.816679 7.431421 4.192206 8.972147 5.170145 8.635208 2.858291 9.999678 4.176970 11.236980 12.359304 3.299323 1.108966 6.496034 4.673694 9.328874 6.181988 8.717974 2.307967 11.019975 4.684527 10.942884 10.766958 12.318803 13.193130 12.585835 12.478210 3.799324 4.168017 3.363732 1.786376 0.000000 6.432338 11.582116 2.145715 7.208322 7.794555 5.234630 6.639088 10.303443 2.826783 7.906869 4.211543 9.057135 5.177884 9.195065 2.885528 10.206039 4.176695 11.908906 12.740531 3.269345 1.109595 7.125823 4.691381 9.234240 6.183819 9.448578 2.348331 11.148614 4.671219 11.748738 11.436334 12.994449 13.644909 12.953931 12.715387 4.166602 3.724931 3.337036 1.788127 1.792789 0.000000 0.991438 8.243689 7.280334 1.927622 4.284557 3.772350 3.098435 6.908567 6.026702 5.523322 3.776309 4.584143 5.026822 6.696625 5.000518 5.938329 6.003702 9.312218 8.760208 8.400571 7.690922 5.747611 3.172478 3.999319 5.451388 7.624521 5.376170 6.408634 6.969328 9.270401 9.474986 10.267255 9.847033 8.422705 8.676696 8.718992 8.319973 9.295854 8.765582 7.673248 7.246742 0.000000 0.5649832 0.1292799 0.1096339 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 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 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= 14196 NPrTT= 72135 LenC2= 11698 LenP2D= 36698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.95D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -898.248928667709 -898.353913764505 -0.104985096795 -898.510763528835 -0.156849764330 -897.969649255937 0.541114272898 -898.524300057992 -0.554650802055 -898.590670255196 -0.066370197204 -898.592687795739 -0.002017540543 -898.593066156391 -0.000378360652 -898.593105897888 -0.000039741498 -898.593203287442 -0.000097389554 -898.593199197613 0.000004089829 -898.593204546191 -0.000005348578 -898.593204459104 0.000000087087 -898.593204575534 -0.000000116430 -898.593204580235 -0.000000004701 -898.593204581180 -0.000000000945 -898.593204581165 0.000000000015 -898.593204581210 -0.000000000045 -898.593204581 18 8.954241259809e+02 -5.243855043779e+03 1.874486608070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.36146805e-02 1.08998627e+00 -3.48349072e-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 8 7 7 7 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 1 -0.033316467 0.001858101 0.000002591 -0.004989050 -0.003099967 0.000045025 0.000720348 0.000119164 0.000141038 0.044483954 0.010261726 -0.000233691 -0.019287487 -0.016192250 0.000361302 0.056891538 -0.030059690 0.001584488 -0.025805941 -0.006423267 -0.000261731 0.033979794 0.022440326 -0.000800425 -0.038420757 0.022081294 -0.000971858 0.004770157 0.018167751 0.000808826 -0.017930484 0.009963039 -0.018345022 0.023474159 -0.004931285 -0.000932276 -0.017921054 0.011156990 0.017325574 -0.016722224 0.009616832 0.003332050 0.007417182 -0.004914623 -0.025034528 -0.003010774 -0.024085736 -0.002917476 0.007257984 -0.003257248 0.025599440 -0.000453417 0.003674840 -0.002597696 0.003071863 -0.002131109 0.002434224 -0.001854844 0.000980673 0.001597487 -0.001965902 0.000932952 -0.001817930 -0.008091896 -0.002085126 -0.000330069 0.003771448 -0.002447494 -0.003906219 -0.005431640 -0.004475141 0.000606264 0.003757754 -0.002172778 0.004078520 0.003157840 0.005325755 -0.000261290 -0.005766435 0.003188886 -0.002638729 0.006481512 0.000019592 0.000091693 -0.005745734 0.003310887 0.002329444 -0.003741724 0.011800400 -0.002901647 -0.005460117 0.000565859 0.004625877 0.005748037 -0.000892573 -0.000264006 0.002080524 0.005351719 0.000040148 -0.002324682 -0.004989166 -0.004359536 0.008516585 -0.009156583 0.003007489 0.004944533 0.003689298 0.008271392 -0.000534937 -0.005770406 0.008407953 -0.002962424 0.001613866 -0.004926905 -0.002982761 0.001899697 0.004806119 0.005062755 0.003061798 -0.008346960 -0.000577706 -0.006296676 -0.008126082 -0.000289505 -0.017700326 0.000477133 0.056891538 0.012249474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -898.623280973409 -898.623431059444 -0.000150086035 -898.623429198529 0.000001860915 -898.623322463169 0.000106735360 -898.623322811807 -0.000000348638 -898.623322675427 0.000000136380 -898.623323188917 -0.000000513490 -898.623323214451 -0.000000025534 -898.623323216006 -0.000000001555 -898.623323216220 -0.000000000215 -898.623323216239 -0.000000000019 -898.623323216227 0.000000000012 -898.623323216 12 8.940638164915e+02 -5.188783115547e+03 1.847742702895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -18.772741 -14.019029 -14.017524 -14.015414 -9.936839 -9.935639 -9.928237 -9.927795 -9.927371 -9.927056 -9.922146 -9.891783 -9.891139 -9.890072 -9.888824 -9.886902 -9.886563 -9.886397 -9.886121 -9.885779 -9.885693 -0.947313 -0.862971 -0.861756 -0.785426 -0.751753 -0.742945 -0.675509 -0.671026 -0.669243 -0.666578 -0.649297 -0.648019 -0.606078 -0.592508 -0.538938 -0.530457 -0.529131 -0.511244 -0.484151 -0.471095 -0.463885 -0.445291 -0.431663 -0.425406 -0.411568 -0.410602 -0.402765 -0.390705 -0.388214 -0.373880 -0.369881 -0.364682 -0.362612 -0.362564 -0.361758 -0.360813 -0.349493 -0.345276 -0.336789 -0.336051 -0.328126 -0.323297 -0.312462 -0.305090 -0.301303 -0.280792 -0.280280 -0.250959 -0.242680 -0.212936 -0.207429 -0.200772 -0.196868 -0.156952 -0.147611 -0.048159 -0.024816 -0.013735 -0.009784 0.040027 0.048173 0.072768 0.073633 0.083596 0.085866 0.094278 0.097493 0.098483 0.105120 0.112179 0.116884 0.135584 0.137043 0.138490 0.143270 0.143986 0.144230 0.145024 0.161946 0.162270 0.166823 0.170325 0.182335 0.185371 0.186618 0.189192 0.198581 0.214568 0.215828 0.218470 0.219018 0.224407 0.227731 0.236456 0.241284 0.242044 0.259562 0.262175 0.286569 0.293924 0.298724 0.311434 0.320005 0.322251 0.328086 0.328374 0.328606 0.331270 0.332298 0.336779 0.347415 0.349346 0.355029 0.359665 0.364419 0.370686 0.375482 0.381351 0.383625 0.389823 0.395316 0.398512 0.412840 0.417978 0.419713 0.421987 0.430233 0.433124 0.440534 0.446018 0.448803 0.451149 0.456015 0.468969 0.474194 0.480584 0.493909 0.500389 0.506732 0.516491 0.546525 0.552366 0.563749 0.578765 0.584657 0.593474 0.601920 0.613437 0.635091 0.639000 0.652658 0.661987 0.668738 0.671610 0.684631 0.699221 0.705432 0.710324 0.735736 0.763442 0.763934 0.772589 0.787302 0.795892 0.839950 0.842374 0.847961 0.879243 0.892987 0.913316 0.918924 0.925803 0.945994 0.972175 0.993504 1.000179 1.011418 1.026281 1.028130 1.053367 1.056571 1.058688 1.072439 1.076511 1.083881 1.087173 1.102371 1.104049 1.114225 1.126898 1.131738 1.134713 1.144315 1.151535 1.162195 1.181587 1.189070 1.198053 1.311416 1.314998 1.328901 1.332267 1.397391 1.420839 1.442298 1.484972 1.506629 1.569089 1.574393 1.632335 22.294836 22.435182 22.527900 22.528624 22.571846 22.572851 22.574715 22.593524 22.601275 22.613203 22.637545 22.679306 22.726453 22.762593 22.767731 22.806470 22.810353 31.523426 31.558000 31.559731 41.468426 29.118570 22.047449 22.047456 22.047805 15.957085 15.957150 15.957912 15.957928 15.957917 15.957947 15.953356 15.954011 15.953907 15.954155 15.954163 15.954433 15.954237 15.954481 15.954442 15.954358 15.954336 2.494209 1.828371 1.827456 1.863357 1.525776 1.736858 1.636593 1.476667 1.516673 1.635125 1.581551 1.587956 1.610556 1.583435 1.566733 1.476805 1.565565 1.543729 1.386271 1.121761 1.379051 1.539436 1.367652 1.429503 1.001043 1.000257 1.631592 1.281102 1.209828 1.531915 1.503721 1.352697 1.027299 1.126816 0.995468 1.310421 1.377960 1.511753 1.222431 1.191175 1.599461 1.357048 1.023266 1.354689 1.557965 1.418404 1.434286 1.473130 1.280381 1.211760 1.151098 2.023277 1.827260 1.529364 1.730852 1.781359 1.346290 1.445194 1.566751 2.026205 2.260579 1.434817 1.433534 1.129367 1.142150 1.810991 1.194355 1.263172 1.101620 1.203640 1.667006 1.456041 1.304295 1.283878 1.013721 1.057221 1.127709 1.045662 1.155668 1.146790 1.256268 1.282418 1.259736 1.377203 1.398155 1.286958 1.322442 0.951620 1.294471 1.528068 1.566508 1.422190 1.459560 1.499140 1.417953 1.460768 1.840544 1.484066 2.100048 1.484824 1.949470 1.664100 1.610550 1.513347 1.196407 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|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 1.13253 0.85925 0.96342 0.93896 1.04420 1.02299 1.30676 0.36576 0.27578 0.52908 1.15906 0.83124 0.80636 0.69933 0.95697 0.93410 1.20776 0.09631 0.05012 0.41060 1.15906 0.83124 0.80674 0.69989 0.96695 1.11415 1.01671 0.10938 0.29146 0.15710 1.16025 0.82973 0.92599 0.83528 0.88051 0.94414 0.92021 0.15534 0.17320 0.29465 1.17431 0.81392 0.74659 0.46056 0.88878 0.90850 0.81893 -0.09901 -0.24437 0.18588 1.17429 0.81395 0.74555 0.44443 0.88880 0.85138 0.88178 -0.09802 0.10643 -0.14997 1.17439 0.81380 0.76569 0.41188 0.92132 0.85817 0.78907 0.03379 0.03220 0.23066 1.17442 0.81408 0.76561 0.33290 0.84655 0.92027 0.79750 -0.07663 -0.13713 0.16368 1.17442 0.81407 0.76608 0.33285 0.84296 0.82347 0.89736 -0.06618 0.06724 -0.05331 1.17439 0.81392 0.75027 0.57870 0.92550 0.91808 0.76470 0.14414 0.09021 0.23905 1.17440 0.81394 0.75348 0.57289 0.89378 0.82782 0.88249 0.06310 0.16569 0.21772 1.17440 0.81395 0.75115 0.57832 0.90169 0.94696 0.75742 0.08273 0.19352 0.21689 1.17440 0.81390 0.75106 0.58156 0.92108 0.81066 0.87353 0.14689 0.17741 0.15064 1.17431 0.81409 0.74377 0.53648 0.89600 0.92580 0.81591 0.02798 0.16232 0.27125 1.17430 0.81407 0.74288 0.54966 0.92207 0.84358 0.87265 0.14270 0.17796 0.13786 1.17431 0.81408 0.74356 0.54506 0.92644 0.89339 0.81659 0.12926 0.03464 0.27948 1.17430 0.81409 0.74345 0.53629 0.89395 0.85919 0.88613 0.03970 0.24254 0.18133 1.17426 0.81439 0.73343 0.70386 0.95466 0.78055 0.94975 0.22890 0.09030 0.21724 1.17426 0.81439 0.73346 0.70381 0.83018 0.91684 0.93791 0.14048 0.18680 0.20839 1.17426 0.81439 0.73347 0.70408 0.95350 0.88829 0.84321 0.22695 0.17469 0.13383 1.17426 0.81439 0.73350 0.70412 0.83759 0.95283 0.89450 0.14544 0.22071 0.16879 0.51559 0.23068 0.51404 0.22589 0.51372 0.23156 0.51572 0.22795 0.51844 0.24796 0.51849 0.24832 0.51837 0.24866 0.51849 0.24740 0.51087 0.25589 0.51106 0.25591 0.51360 0.27161 0.51361 0.27216 0.51085 0.25418 0.51105 0.25617 0.51116 0.25549 0.51071 0.25513 0.51358 0.27131 0.51360 0.27190 0.51107 0.25469 0.51071 0.25412 0.48781 0.15145 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 O N N N 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 H -0.438741 -0.151854 -0.152687 -0.119312 0.345913 0.341392 -0.030982 0.398742 0.401033 -0.398959 -0.365301 -0.417040 -0.401128 -0.367918 -0.377729 -0.356811 -0.370966 -0.647343 -0.646512 -0.646671 -0.646132 0.253723 0.260069 0.254716 0.256327 0.233605 0.233188 0.232965 0.234114 0.233239 0.233029 0.214787 0.214227 0.234974 0.232778 0.233352 0.234158 0.215102 0.214505 0.234236 0.235177 0.360735 0.00000 -3.32453844e-02 1.40972303e+00 5.45922662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0845 3.5832 1.3876 3.8434 -75.4456 -113.1226 -124.9808 -1.9442 4.9967 4.4537 29.0707 -8.6063 -20.4644 -1.9442 4.9967 4.4537 7.1708 -57.3366 46.8240 12.9567 86.4289 42.5137 -23.7725 -13.1514 5.0481 -19.4297 -8146.0339 -1611.1804 -661.3830 -87.4859 28.0347 65.8416 -167.7649 -161.0732 -263.3917 -1847.7304 -1821.5699 -392.8475 -30.7770 -55.4331 -4.7296 0 -898.6233232 5.123E-9 5.822E-5 21.6133694,-6.398556,-15.2148133,-1.445489,3.7149022,3.3112031 C01 [X(C17H21N3O1)] -0.0332454 1.409723 0.5459227 @ 0.000057774 0.000037336 0.000012814 0.000212469 0.000120644 0.000023912 -0.000052103 0.000023256 0.000028670 -0.000058040 -0.000026107 0.000012314 -0.000074702 0.000070578 -0.000019390 0.000291725 -0.000045033 0.000054430 -0.000139957 0.000020317 -0.000056791 -0.000065976 0.000016628 -0.000022876 -0.000044811 0.000045262 0.000033011 0.000080474 0.000030967 0.000053521 -0.000155220 0.000004490 -0.000034239 0.000210676 0.000008665 0.000056468 -0.000109764 0.000047005 -0.000002316 -0.000044428 0.000019294 -0.000022085 0.000057318 -0.000088663 -0.000059408 -0.000072728 -0.000122106 -0.000007442 0.000068263 -0.000008368 0.000026777 -0.000057748 -0.000088089 0.000094571 -0.000052953 0.000006619 -0.000106477 0.000002434 -0.000031198 -0.000074101 0.000040054 0.000017226 0.000051481 -0.000026045 -0.000022256 -0.000024705 0.000003437 -0.000020995 -0.000008172 -0.000051472 -0.000002865 -0.000006409 0.000000267 -0.000015068 0.000017329 0.000016958 -0.000012964 0.000016487 -0.000010102 0.000022945 0.000006266 0.000013673 0.000032882 0.000000368 -0.000014102 0.000012591 -0.000007727 0.000020337 0.000040193 -0.000052676 -0.000026724 -0.000006594 -0.000020449 0.000015651 -0.000001736 -0.000041762 -0.000012182 0.000013571 0.000049109 -0.000030909 -0.000026582 -0.000003897 0.000025216 -0.000020029 0.000053581 0.000017686 0.000018118 0.000016576 0.000015468 0.000004516 0.000028185 -0.000004083 0.000007795 -0.000003076 -0.000009526 -0.000008799 0.000007770 -0.000006048 -0.000001565 -0.000033513 -0.000002421 -0.000017672 -0.000023033 -0.000027837 -0.000054207 -0.000013094 262.20139999999986 AuxInfo=1/0/N:18,19,20,21,10,12,11,13,14,16,15,17,5,6,8,9,7,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:42ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4s5s6;s2;s3;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s2;s2;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000015581 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:18,19,20,21,10,12,11,13,14,16,15,17,5,6,8,9,7,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:42ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4s5s6;s2;s3;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s2;s2;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22886.inp" -scrdir="/scratch/" chk=000015581-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 000015581 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 16 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 2 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 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| 0.000290 0.000071 0.049487 0.011328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.376419e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.3532333718 252 588 252 76 76 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 0 262.20139999999986 AuxInfo=1/0/N:18,19,20,21,10,12,11,13,14,16,15,17,5,6,8,9,7,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:42ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4s5s6;s2;s3;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s2;s2;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.862039 0.000000 6.332569 9.998918 0.000000 1.477384 6.405897 6.686939 0.000000 3.697971 4.289700 6.631322 2.359380 0.000000 2.807824 6.667998 4.291626 2.528326 2.581821 0.000000 2.341393 5.782562 5.780213 1.334085 1.493409 1.488998 0.000000 6.485401 1.399519 8.812988 5.041529 2.890184 5.299784 4.383084 0.000000 5.055257 8.822461 1.398715 5.308409 5.269508 2.892915 4.381535 7.580311 0.000000 4.847398 3.751727 6.488302 3.619704 1.421714 3.062892 2.544691 2.469143 5.233587 0.000000 2.817109 7.923666 3.751168 3.151486 3.826595 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AuxInfo=1/0/N:18,19,20,21,10,12,11,13,14,16,15,17,5,6,8,9,7,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:42ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4s5s6;s2;s3;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s2;s2;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5649832 0.1292799 0.1096339 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= 14196 NPrTT= 72135 LenC2= 11698 LenP2D= 36698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.95D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -898.307896607258 -898.394185964959 -0.086289357700 -898.543443470762 -0.149257505803 -897.970285825881 0.573157644880 -898.554038902810 -0.583753076929 -898.621596607886 -0.067557705077 -898.622705013047 -0.001108405160 -898.623064064363 -0.000359051316 -898.623091211046 -0.000027146683 -898.623095276373 -0.000004065327 -898.623347463622 -0.000252187248 -898.623347526699 -0.000000063077 -898.623347857037 -0.000000330338 -898.623348195506 -0.000000338469 -898.623348227955 -0.000000032449 -898.623348229708 -0.000000001753 -898.623348229887 -0.000000000179 -898.623348229953 -0.000000000066 -898.623348229963 -0.000000000010 -898.623348230 19 8.940636711814e+02 -5.188782708776e+03 1.847742455993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228820. 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= 31878 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= 1.34D-14 1.00D-09 XBig12= 8.53D+02 2.04D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.86D+02 3.32D+00. 126 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.52D+00 1.41D-01. 126 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.04D-03 2.65D-03. 82 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.03D-07 3.31D-05. 11 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 6.61D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.91D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 599 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.494 2.212 237.948 -14.142 0.241 129.850 604.618 7.574 521.786 -40.946 -0.505 230.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3545.900S 2017-04-22T02:10:51.000+02:00 -18.77274 -14.01904 -14.01753 -14.01541 -9.93685 -9.93564 -9.92824 -9.92779 -9.92738 -9.92706 -9.92215 -9.89178 -9.89114 -9.89008 -9.88883 -9.88691 -9.88656 -9.88641 -9.88612 -9.88578 -9.88569 -0.94731 -0.86297 -0.86176 -0.78543 -0.75176 -0.74294 -0.67551 -0.67103 -0.66925 -0.66658 -0.64930 -0.64802 -0.60608 -0.59251 -0.53894 -0.53046 -0.52913 -0.51125 -0.48415 -0.47110 -0.46388 -0.44529 -0.43166 -0.42541 -0.41157 -0.41061 -0.40277 -0.39071 -0.38821 -0.37388 -0.36988 -0.36468 -0.36261 -0.36257 -0.36176 -0.36081 -0.34950 -0.34528 -0.33679 -0.33605 -0.32813 -0.32330 -0.31247 -0.30509 -0.30130 -0.28079 -0.28028 -0.25096 -0.24268 -0.21294 -0.20743 -0.20077 -0.19687 -0.15695 -0.14761 -0.04816 -0.02482 -0.01374 -0.00979 0.04003 0.04817 0.07276 0.07363 0.08359 0.08586 0.09428 0.09749 0.09848 0.10511 0.11217 0.11688 0.13557 0.13703 0.13849 0.14325 0.14396 0.14421 0.14498 0.16195 0.16227 0.16682 0.17032 0.18234 0.18537 0.18662 0.18920 0.19859 0.21456 0.21583 0.21846 0.21901 0.22441 0.22774 0.23645 0.24128 0.24205 0.25955 0.26217 0.28656 0.29389 0.29870 0.31144 0.32000 0.32223 0.32809 0.32838 0.32861 0.33124 0.33230 0.33676 0.34742 0.34936 0.35504 0.35966 0.36442 0.37069 0.37550 0.38137 0.38363 0.38983 0.39530 0.39852 0.41284 0.41798 0.41973 0.42198 0.43021 0.43308 0.44054 0.44600 0.44879 0.45114 0.45603 0.46896 0.47419 0.48056 0.49392 0.50039 0.50673 0.51651 0.54653 0.55237 0.56374 0.57878 0.58469 0.59346 0.60194 0.61346 0.63509 0.63902 0.65267 0.66199 0.66874 0.67162 0.68465 0.69922 0.70545 0.71034 0.73575 0.76345 0.76391 0.77257 0.78729 0.79588 0.83995 0.84237 0.84795 0.87925 0.89299 0.91332 0.91893 0.92577 0.94599 0.97218 0.99350 1.00017 1.01141 1.02627 1.02811 1.05336 1.05656 1.05867 1.07245 1.07649 1.08386 1.08718 1.10237 1.10405 1.11421 1.12688 1.13174 1.13470 1.14436 1.15150 1.16219 1.18160 1.18908 1.19807 1.31141 1.31500 1.32888 1.33227 1.39739 1.42086 1.44229 1.48498 1.50663 1.56910 1.57440 1.63235 22.29483 22.43518 22.52790 22.52862 22.57184 22.57285 22.57471 22.59352 22.60127 22.61320 22.63754 22.67930 22.72645 22.76259 22.76773 22.80647 22.81035 31.52343 31.55799 31.55972 41.46842 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 O N N N 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 H -0.438753 -0.151738 -0.152757 -0.119350 0.345765 0.341406 -0.030892 0.398695 0.401164 -0.398792 -0.365374 -0.417031 -0.401035 -0.367909 -0.377746 -0.356788 -0.371064 -0.647490 -0.646529 -0.646688 -0.646177 0.253710 0.260055 0.254707 0.256315 0.233622 0.233175 0.232942 0.234117 0.233259 0.233049 0.214826 0.214249 0.234959 0.232754 0.233359 0.234171 0.215109 0.214526 0.234255 0.235186 0.360736 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 O N N N C C C C C C C C C C C C C C C C C -0.078016 -0.151738 -0.152757 -0.119350 0.345765 0.341406 -0.030892 0.398695 0.401164 -0.145082 -0.105319 -0.162324 -0.144720 -0.134287 -0.144570 -0.123846 -0.136946 0.033645 0.035432 0.035952 0.037790 0.00000 7.41485394e-03 -1.51180787e+00 1.11733457e-02 3.68493563e+02 2.21197365e+00 2.37948384e+02 -1.41416396e+01 2.41158369e-01 1.29849722e+02 -7.4968 -3.0677 -0.0005 -0.0003 0.0006 7.2161 27.9477 34.9529 45.6592 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 27.9389 34.9191 45.6517 54.8597 78.3044 82.4570 93.9276 99.1396 120.2996 134.2791 166.8630 175.5464 199.4969 201.7322 210.6703 226.7730 242.9979 265.0525 279.7905 321.7119 343.5854 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