Gaussian 09 GINC-KIMIK2065 CBGUSER 000272345 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.22279999999984 0 1 AuxInfo=1/0/N:23,21,22,20,19,15,16,17,13,14,18,9,11,12,8,5,10,7,6,3,2,4,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,23.1/rA:36O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s2;s3s5;s2;s6;s5;s4s7s9;s8;s7;s8;s11;s11;s12;s12;s3s14;s13;s15s19;s16;s17;s21s22;s2;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26828.inp" -scrdir="/scratch/" chk=000272345.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 000272345 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 4 5 7 24 6 18 10 6 9 8 10 12 11 13 10 25 14 15 16 17 19 26 18 27 20 28 21 29 22 30 31 20 32 33 23 34 23 35 36 1.1947 1.4194 1.3851 1.0101 1.3434 1.3816 1.4199 1.4661 1.3909 1.4449 1.4208 1.4634 1.4228 1.429 1.4339 1.0759 1.4277 1.4318 1.4047 1.4064 1.3725 1.0917 1.3774 1.0877 1.3715 1.0892 1.3975 1.092 1.3961 1.089 1.0958 1.4257 1.0896 1.0903 1.398 1.0897 1.3995 1.0892 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 1 2 2 6 3 3 5 2 2 10 6 6 11 5 5 10 4 4 7 8 8 14 7 7 16 8 8 19 11 11 18 11 11 20 12 12 21 12 12 22 3 3 14 13 13 20 15 15 19 16 16 23 17 17 23 21 21 22 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 24 24 18 10 6 9 9 5 8 8 10 12 12 11 13 13 10 25 25 7 9 9 14 15 15 16 17 17 19 26 26 18 27 27 20 28 28 21 29 29 22 30 30 14 31 31 20 32 32 19 33 33 23 34 34 23 35 35 22 36 36 109.6644 123.5218 126.7456 119.1295 118.9258 120.745 107.5712 131.6193 115.1207 122.4571 122.4218 107.1975 122.3944 130.4078 117.2666 124.0198 118.6985 107.8283 127.7676 124.3968 122.751 129.5184 107.7289 119.1154 119.4709 121.409 119.7376 120.4249 119.8361 120.6829 119.1405 120.1695 119.1845 119.5327 121.2813 120.2969 118.621 121.082 119.8723 119.9341 120.1902 119.8841 120.39 119.7139 122.7201 114.651 122.6246 120.4561 120.7797 118.7637 120.3335 120.9336 118.7315 120.2168 119.7223 120.0602 120.1938 119.8532 119.9521 119.9931 120.0331 119.973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 24 24 5 5 24 24 18 18 6 6 1 1 2 2 9 9 2 2 6 6 3 3 5 5 2 2 12 12 2 2 10 10 6 6 13 13 6 6 11 11 5 5 25 25 8 8 15 15 8 8 14 14 7 7 17 17 7 7 16 16 8 8 26 26 11 11 27 27 11 11 28 28 12 12 29 29 12 12 30 30 13 13 32 32 16 16 34 34 17 17 35 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 5 5 5 5 7 7 7 7 6 6 18 18 10 10 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 6 9 6 9 10 12 10 12 5 8 14 31 7 9 3 8 3 8 10 25 10 25 11 13 11 13 4 9 4 9 16 17 16 17 14 15 14 15 19 26 19 26 4 7 4 7 18 27 18 27 20 28 20 28 21 29 21 29 22 30 22 30 20 32 20 32 3 31 3 31 19 33 19 33 23 34 23 34 23 35 23 35 15 33 15 33 22 36 22 36 21 36 21 36 177.8789 0.475 0.7021 -176.7018 0.1522 179.9846 177.2148 -2.9527 -177.0181 2.7676 0.5064 179.769 178.6354 -0.8453 -30.5809 149.6333 146.1077 -33.6782 -0.9019 178.1394 -177.9169 1.1244 -4.1238 174.4412 175.6464 -5.7886 179.7166 -0.7039 -0.0975 179.4819 -138.3192 42.1115 41.4705 -138.0987 2.2696 -178.5088 -176.3745 2.8471 179.0859 -1.8811 -2.3682 176.6647 -179.456 1.0025 1.4624 -178.0791 0.7113 -179.7351 -178.4946 1.059 -1.3867 178.7524 177.8165 -2.0444 179.8011 -0.8681 -0.627 178.7037 -179.7853 1.4796 0.6458 -178.0893 0.3837 -179.8649 -178.6393 1.1121 -2.2366 178.5592 178.2179 -0.9863 -0.6273 179.8103 179.2301 -0.3322 0.1457 179.8526 -179.1833 0.5235 -0.1831 -179.8285 178.5606 -1.0848 1.1471 -179.281 -178.6093 0.9626 0.3186 179.979 -179.3873 0.2732 -0.2996 -179.9603 179.3454 -0.3153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 11362 LenP2D= 36367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.53D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00167 0.01233 0.01455 0.01626 0.01641 0.01692 0.01712 0.01741 0.01753 0.01785 0.01832 0.01938 0.01958 0.01966 0.02014 0.02025 0.02062 0.02070 0.02091 0.02099 0.02099 0.02108 0.02113 0.02121 0.02139 0.02164 0.02189 0.02271 0.02308 0.02621 0.03509 0.03974 0.12868 0.14845 0.15417 0.15836 0.15990 0.16000 0.16000 0.16001 0.16006 0.16009 0.16020 0.16049 0.16292 0.18864 0.21972 0.22000 0.22017 0.22340 0.22683 0.23388 0.23821 0.24118 0.24270 0.24495 0.24783 0.25063 0.26308 0.27112 0.30798 0.32515 0.34135 0.34168 0.34686 0.34784 0.34855 0.34866 0.34902 0.34907 0.34952 0.35005 0.35144 0.35537 0.36578 0.37505 0.37633 0.37860 0.38830 0.39090 0.40120 0.40335 0.41432 0.41666 0.41737 0.41852 0.43563 0.44577 0.45445 0.45709 0.45914 0.46015 0.46687 0.46850 0.47610 0.48584 0.49418 0.50845 0.56672 0.60967 0.70269 RFO step: Lambda=-2.96122936D-08. 1 2 0.00062238 0.00000023 0.00000023 0.00000018 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 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 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 2.45745 2.67017 2.59649 1.94072 2.58331 2.59353 2.67214 2.78301 2.64638 2.74356 2.72973 2.77406 2.74326 2.70754 2.72481 2.05007 2.70608 2.70834 2.69421 2.69609 2.64074 2.05886 2.63558 2.06861 2.63632 2.07139 2.66182 2.06810 2.66147 2.07198 2.06857 2.70088 2.06947 2.06974 2.67366 2.06998 2.67405 2.07001 2.07018 1.96131 2.04937 2.27202 2.09040 1.99982 2.01102 1.86423 2.40772 1.96114 2.12552 2.19653 1.83371 2.14380 2.30567 2.04817 2.17273 2.06224 1.87232 2.26833 2.14231 2.15530 2.23469 1.89320 2.07500 2.08815 2.12001 2.10693 2.10764 2.06861 2.11178 2.09775 2.07355 2.07995 2.09772 2.10550 2.10589 2.07253 2.10475 2.10115 2.06984 2.11219 2.10805 2.10890 2.06623 2.14675 2.01784 2.11859 2.10521 2.08989 2.08808 2.09291 2.10038 2.08987 2.10539 2.08362 2.09418 2.09811 2.08925 2.09582 2.08505 2.10078 2.09735 -3.12616 -0.00248 -0.01450 3.10919 0.00125 -3.13947 -3.10557 0.03690 3.11686 -0.02310 -0.00696 3.14045 -3.14036 -0.00076 0.06199 -3.08132 -3.05400 0.08587 0.00260 -3.11630 3.12000 0.00110 0.03614 -3.09645 -3.10358 0.04702 3.14037 0.00043 -0.00222 3.14103 -3.12290 0.01743 0.01983 -3.12302 -0.02021 3.13008 3.11297 -0.01993 -3.13484 0.02316 0.01583 -3.10937 3.14142 -0.00192 -0.02084 3.11900 -0.00727 3.14099 3.12546 -0.00946 0.00890 -3.13755 -3.12377 0.01297 3.13896 -0.00368 -0.00140 3.13914 -3.13856 0.00669 0.00180 -3.13614 -0.00046 -3.13845 3.12495 -0.01304 0.02211 -3.12563 -3.12618 0.00927 0.00675 3.14057 -3.12990 0.00392 -0.00011 -3.14148 -3.14063 0.00119 -0.00069 -3.14119 3.13734 -0.00316 -0.01116 3.13816 3.12683 -0.00703 0.00125 -3.14110 -3.14057 0.00026 -0.00085 3.14150 3.13964 -0.00119 -0.00008 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00005 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00018 0.00023 -0.00007 -0.00006 -0.00028 -0.00027 -0.00005 -0.00019 -0.00003 0.00000 0.00011 0.00001 -0.00005 0.00009 -0.00013 0.00001 -0.00001 -0.00005 0.00007 0.00003 0.00027 0.00033 0.00011 0.00018 -0.00002 0.00006 -0.00004 0.00005 -0.00097 -0.00095 -0.00095 -0.00093 -0.00014 -0.00009 -0.00020 -0.00016 0.00005 0.00010 0.00012 0.00017 0.00005 -0.00004 0.00010 0.00001 -0.00006 -0.00003 -0.00010 -0.00007 0.00009 0.00005 0.00013 0.00010 0.00013 0.00026 0.00011 0.00023 -0.00015 -0.00036 -0.00013 -0.00033 -0.00001 0.00001 -0.00006 -0.00004 0.00015 0.00012 0.00012 0.00009 0.00003 -0.00001 0.00006 0.00003 -0.00001 0.00003 -0.00014 -0.00010 0.00004 0.00003 0.00024 0.00023 -0.00007 -0.00003 -0.00008 -0.00005 -0.00008 -0.00004 -0.00011 -0.00007 0.00006 0.00002 0.00008 0.00004 2.45724 2.67013 2.59650 1.94077 2.58330 2.59355 2.67235 2.78297 2.64636 2.74354 2.72971 2.77405 2.74326 2.70754 2.72485 2.05010 2.70610 2.70834 2.69425 2.69606 2.64075 2.05890 2.63561 2.06862 2.63634 2.07140 2.66181 2.06812 2.66150 2.07199 2.06857 2.70090 2.06948 2.06975 2.67368 2.06999 2.67405 2.07002 2.07019 1.96129 2.04933 2.27208 2.09037 1.99991 2.01104 1.86429 2.40765 1.96119 2.12556 2.19643 1.83371 2.14377 2.30570 2.04816 2.17271 2.06228 1.87227 2.26839 2.14231 2.15544 2.23453 1.89322 2.07499 2.08814 2.12003 2.10689 2.10767 2.06862 2.11174 2.09771 2.07362 2.07995 2.09771 2.10551 2.10588 2.07252 2.10477 2.10116 2.06981 2.11222 2.10804 2.10891 2.06623 2.14674 2.01783 2.11860 2.10522 2.08989 2.08807 2.09292 2.10038 2.08986 2.10538 2.08362 2.09419 2.09813 2.08924 2.09582 2.08505 2.10079 2.09735 -3.12617 -0.00243 -0.01432 3.10942 0.00118 -3.13952 -3.10585 0.03663 3.11681 -0.02328 -0.00699 3.14045 -3.14025 -0.00075 0.06194 -3.08123 -3.05413 0.08588 0.00259 -3.11636 3.12007 0.00112 0.03641 -3.09611 -3.10347 0.04719 3.14035 0.00049 -0.00226 3.14107 -3.12388 0.01648 0.01888 -3.12395 -0.02034 3.12999 3.11277 -0.02008 -3.13479 0.02326 0.01594 -3.10920 3.14148 -0.00195 -0.02074 3.11901 -0.00733 3.14096 3.12536 -0.00954 0.00899 -3.13749 -3.12364 0.01307 3.13909 -0.00342 -0.00130 3.13938 -3.13871 0.00633 0.00168 -3.13647 -0.00047 -3.13845 3.12489 -0.01308 0.02226 -3.12550 -3.12606 0.00936 0.00677 3.14056 -3.12984 0.00394 -0.00011 -3.14145 -3.14076 0.00109 -0.00064 -3.14116 3.13759 -0.00293 -0.01123 3.13813 3.12675 -0.00708 0.00117 -3.14115 -3.14068 0.00019 -0.00079 3.14153 3.13972 -0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000010 0.004060 0.000622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.112334e-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 1 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 4 5 7 24 6 18 10 6 9 8 10 12 11 13 10 25 14 15 16 17 19 26 18 27 20 28 21 29 22 30 31 20 32 33 23 34 23 35 36 1.3004 1.413 1.374 1.027 1.367 1.3724 1.414 1.4727 1.4004 1.4518 1.4445 1.468 1.4517 1.4328 1.4419 1.0848 1.432 1.4332 1.4257 1.4267 1.3974 1.0895 1.3947 1.0947 1.3951 1.0961 1.4086 1.0944 1.4084 1.0964 1.0946 1.4292 1.0951 1.0953 1.4148 1.0954 1.415 1.0954 1.0955 -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 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 5 5 7 6 1 2 2 6 3 3 5 2 2 10 6 6 11 5 5 10 4 4 7 8 8 14 7 7 16 8 8 19 11 11 18 11 11 20 12 12 21 12 12 22 3 3 14 13 13 20 15 15 19 16 16 23 17 17 23 21 21 22 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 24 24 18 10 6 9 9 5 8 8 10 12 12 11 13 13 10 25 25 7 9 9 14 15 15 16 17 17 19 26 26 18 27 27 20 28 28 21 29 29 22 30 30 14 31 31 20 32 32 19 33 33 23 34 34 23 35 35 22 36 36 112.3749 117.4202 130.1773 119.771 114.5815 115.2231 106.8127 137.9524 112.3648 121.7834 125.8518 105.064 122.8307 132.1053 117.3517 124.4885 118.1578 107.276 129.9658 122.7454 123.4896 128.0381 108.4723 118.8885 119.6419 121.4677 120.718 120.7591 118.5229 120.9959 120.1919 118.8056 119.1721 120.1906 120.6362 120.6588 118.7473 120.5933 120.387 118.5932 121.0197 120.7823 120.8309 118.3864 122.9994 115.6135 121.3863 120.6196 119.7418 119.6382 119.9151 120.3427 119.7407 120.6298 119.3825 119.9877 120.2131 119.7053 120.0816 119.4648 120.3656 120.1695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 24 24 5 5 24 24 18 18 6 6 1 1 2 2 9 9 2 2 6 6 3 3 5 5 2 2 12 12 2 2 10 10 6 6 13 13 6 6 11 11 5 5 25 25 8 8 15 15 8 8 14 14 7 7 17 17 7 7 16 16 8 8 26 26 11 11 27 27 11 11 28 28 12 12 29 29 12 12 30 30 13 13 32 32 16 16 34 34 17 17 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 5 5 5 5 7 7 7 7 6 6 18 18 10 10 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 6 9 6 9 10 12 10 12 5 8 14 31 7 9 3 8 3 8 10 25 10 25 11 13 11 13 4 9 4 9 16 17 16 17 14 15 14 15 19 26 19 26 4 7 4 7 18 27 18 27 20 28 20 28 21 29 21 29 22 30 22 30 20 32 20 32 3 31 3 31 19 33 19 33 23 34 23 34 23 35 23 35 15 33 15 33 22 36 22 36 21 36 21 -179.1158 -0.142 -0.8306 178.1433 0.0716 -179.8781 -177.9362 2.1141 178.5827 -1.3233 -0.3988 179.9346 -179.9295 -0.0436 3.552 -176.5465 -174.9813 4.9202 0.149 -178.5511 178.7629 0.0628 2.0708 -177.4133 -177.822 2.6939 179.9297 0.0245 -0.1272 179.9675 -178.9292 0.9987 1.1362 -178.9359 -1.1577 179.3405 178.3601 -1.1417 -179.6129 1.3268 0.9068 -178.1535 179.9904 -0.1099 -1.1941 178.7056 -0.4166 179.9655 179.0757 -0.5422 0.51 -179.7682 -178.9786 0.7433 179.849 -0.211 -0.0805 179.8595 -179.8261 0.3832 0.1033 -179.6874 -0.0266 -179.8202 179.0465 -0.7471 1.267 -179.0852 -179.1168 0.531 0.3867 179.9412 -179.3301 0.2245 -0.0061 -179.9933 -179.9447 0.0681 -0.0393 -179.9767 179.7564 -0.1809 -0.6394 179.8033 179.1544 -0.4029 0.0717 -179.9721 -179.9412 0.015 -0.0489 179.9947 179.8882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.22279999999984 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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 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 1.13255 0.85902 0.98268 0.89759 1.36977 0.94385 1.04188 0.42054 0.29786 0.25070 1.15918 0.83104 0.83203 0.75547 0.97656 1.09868 1.03365 0.15227 0.38800 0.23117 1.15971 0.83036 0.88097 0.75129 1.10452 0.84526 0.98875 0.22184 0.29009 -0.00853 1.16003 0.82982 0.93296 0.76062 1.18416 0.77653 0.86062 0.25966 0.16524 0.03856 1.17432 0.81395 0.75725 0.33666 0.85164 0.84973 0.88954 -0.12042 0.14718 -0.04881 1.17433 0.81373 0.76082 0.43090 0.92575 0.78099 0.88412 0.01269 0.22731 0.09242 1.17435 0.81381 0.76159 0.38558 0.88102 0.81721 0.87514 -0.10969 0.17347 0.02785 1.17429 0.81372 0.75100 0.46664 0.91600 0.78857 0.92580 -0.17144 0.20111 -0.08512 1.17426 0.81398 0.74296 0.58150 0.91841 0.82710 0.90780 0.11544 0.22664 0.16252 1.17431 0.81385 0.75783 0.40539 0.88229 0.86009 0.87424 0.07026 0.20483 0.04440 1.17434 0.81382 0.75693 0.41352 0.92796 0.76273 0.92763 -0.26480 0.20401 -0.12018 1.17428 0.81384 0.75375 0.42410 0.89436 0.81621 0.92600 -0.10577 0.14995 -0.20027 1.17434 0.81391 0.75411 0.55130 0.96128 0.75644 0.91458 0.13205 0.21948 0.08440 1.17433 0.81397 0.75266 0.53287 0.94937 0.76770 0.92076 0.15559 0.24260 0.02685 1.17435 0.81398 0.75289 0.54775 0.92817 0.76528 0.93685 0.14128 0.23776 0.12228 1.17438 0.81395 0.75663 0.55200 0.90469 0.77506 0.93994 0.07071 0.19004 0.20273 1.17435 0.81398 0.75105 0.54350 0.91894 0.79978 0.91184 0.15047 0.23221 0.12410 1.17440 0.81414 0.76523 0.49442 0.87856 0.76483 0.95109 0.14116 0.22693 0.17154 1.17438 0.81408 0.75435 0.53281 0.92092 0.75638 0.94571 -0.03283 0.23632 0.16566 1.17439 0.81409 0.75633 0.53129 0.93647 0.74849 0.93378 0.09931 0.23034 0.00491 1.17438 0.81410 0.75567 0.51562 0.91491 0.78671 0.92092 0.08829 0.22549 0.04252 1.17438 0.81411 0.75502 0.51734 0.90395 0.78584 0.93324 0.01287 0.19103 0.14709 1.17440 0.81413 0.75703 0.52197 0.92448 0.78023 0.91215 0.15225 0.19905 0.00026 0.48760 0.16776 0.51447 0.18613 0.51602 0.22357 0.51647 0.24390 0.51800 0.24007 0.51328 0.21759 0.51919 0.23266 0.51639 0.23884 0.51769 0.24286 0.51786 0.24467 0.51803 0.24579 0.51874 0.24773 0.51854 0.24522 -3.3213 2.7465 3.4106 5.4960 -102.9001 -138.0932 -130.1710 7.3847 12.9910 -7.0434 20.8213 -14.3718 -6.4495 7.3847 12.9910 -7.0434 -60.1291 -75.0708 82.1664 8.1149 30.0832 47.2057 -43.9406 5.5672 11.3032 -13.2040 -8545.2846 -506.1162 -2130.9039 28.6275 5.6519 -205.9261 -129.8850 -1.2325 -225.2230 -1857.3262 -1814.9621 -479.4907 -125.1569 -65.6454 -24.0175 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 0 286.22279999999984 AuxInfo=1/0/N:23,21,22,20,19,15,16,17,13,14,18,9,11,12,8,5,10,7,6,3,2,4,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,23.1/rA:36O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s2;s3s5;s2;s6;s5;s4s7s9;s8;s7;s8;s11;s11;s12;s12;s3s14;s13;s15s19;s16;s17;s21s22;s2;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.501357 0.000000 6.543461 2.596235 0.000000 1.300424 3.598110 5.929333 0.000000 4.188334 1.412993 2.360023 3.668108 0.000000 5.525155 2.436997 1.367030 5.120501 1.472706 0.000000 3.643194 1.374005 3.967944 2.517985 2.315714 3.653293 0.000000 6.055272 3.818154 2.463186 5.939623 2.604077 1.451828 4.915486 0.000000 2.843867 2.258842 3.746736 2.567352 1.400403 2.681976 2.342134 3.372627 0.000000 2.284837 2.237447 4.516590 1.414037 2.289010 3.758124 1.444510 4.705761 1.441909 0.000000 7.504364 4.902895 2.842028 7.359875 3.879667 2.480287 6.130779 1.451673 4.798109 6.085924 0.000000 4.495133 2.495973 4.956743 3.210286 3.712692 4.928481 1.467967 6.273990 3.789773 2.661784 7.398782 0.000000 5.544350 4.519248 3.792880 5.736504 3.126194 2.552713 5.339432 1.432769 3.294671 4.734017 2.474512 6.788916 0.000000 8.280898 4.943322 2.431817 7.929571 4.274430 2.810869 6.287495 2.483249 5.457445 6.562436 1.431998 7.372265 3.779443 0.000000 8.316336 6.233707 4.275197 8.354905 5.091904 3.797602 7.394820 2.493864 5.798943 7.176154 1.433192 8.720103 2.836788 2.499471 0.000000 4.331175 3.783574 6.325535 3.064590 4.823401 6.160580 2.515105 7.426824 4.545119 3.168602 8.640468 1.425715 7.758887 8.717977 9.909366 0.000000 5.894917 2.943497 4.908797 4.622647 4.344501 5.263316 2.516478 6.698675 4.805362 3.911983 7.620391 1.426709 7.459656 7.322467 9.016742 2.451683 0.000000 7.827064 3.960600 1.372437 7.276405 3.650223 2.369707 5.333560 2.813649 4.994837 5.867355 2.437783 6.259739 4.245564 1.394691 3.759475 7.650518 6.058627 0.000000 6.601338 5.909618 4.925721 6.958069 4.521757 3.818548 6.730118 2.463283 4.620349 6.057227 2.838707 8.183265 1.397420 4.270422 2.444950 9.128551 8.850585 5.086626 0.000000 7.934791 6.652979 5.125552 8.187789 5.350279 4.313216 7.650596 2.863228 5.731871 7.168236 2.457520 9.061754 2.455618 3.771918 1.395083 10.125812 9.556593 4.895049 1.429242 0.000000 5.616819 4.954412 7.383048 4.395491 6.116749 7.382560 3.804853 8.705900 5.938614 4.575721 9.856294 2.459353 9.118008 9.809620 11.167582 1.408574 2.819756 8.651163 10.497280 11.454612 0.000000 6.893032 4.351573 6.218166 5.593249 5.749873 6.656323 3.808917 8.097015 6.141366 5.119407 8.979575 2.464906 8.866840 8.598581 10.387257 2.828608 1.408391 7.287619 10.258310 10.957234 2.444117 0.000000 6.782904 5.192550 7.347652 5.507979 6.514674 7.604846 4.318590 9.009730 6.626828 5.395477 10.016886 2.850626 9.619407 9.767044 11.392750 2.452871 2.447791 8.503325 11.016102 11.840857 1.414839 1.415045 0.000000 5.523925 1.026984 2.141566 4.580993 2.094700 2.548529 2.182504 3.999281 3.212402 3.250644 4.829139 2.868011 4.963320 4.572641 6.235316 4.275476 2.795805 3.398545 6.308342 6.857701 5.258325 4.152464 5.219303 0.000000 2.671828 3.324014 4.442966 2.907070 2.256039 3.194605 3.375127 3.431933 1.084848 2.224461 4.874979 4.787509 2.897215 5.777827 5.644739 5.390638 5.868609 5.560560 4.059502 5.322444 6.798703 7.184038 7.591263 4.240951 0.000000 4.513846 4.229218 4.171797 4.816970 2.833478 2.814442 4.797364 2.193149 2.554899 3.964686 3.469905 6.263024 1.089504 4.669311 3.925807 7.089419 7.106363 4.901684 2.146391 3.434635 8.479422 8.494894 9.111526 4.873157 1.932839 0.000000 9.367293 5.982434 3.416124 9.023004 5.366029 3.905002 7.339446 3.481199 6.549123 7.653461 2.196697 8.372209 4.666814 1.094663 2.744586 9.739033 8.225459 2.167818 4.921707 4.133501 10.789323 9.451193 10.670765 5.533358 6.841071 5.628639 0.000000 9.396515 7.085706 4.900424 9.397910 6.035167 4.662010 8.307787 3.480518 6.833607 8.184618 2.183265 9.581631 3.932873 2.720426 1.096131 10.819906 9.766398 4.106567 3.445100 2.168939 12.039386 11.106199 12.179203 6.970825 6.725039 5.021888 2.507269 0.000000 3.443525 4.087481 6.681446 2.271445 4.860300 6.292939 2.716076 7.429720 4.268812 2.827094 8.739420 2.173437 7.558959 8.990982 9.921475 1.094391 3.438700 8.043680 8.881595 9.987014 2.184165 3.922923 3.449605 4.780546 4.948120 6.773237 10.049542 10.890688 0.000000 6.372687 2.633411 4.091004 5.167874 4.023681 4.670785 2.758037 6.120199 4.788408 4.199251 6.890717 2.200256 7.045380 6.448485 8.312498 3.455465 1.096445 5.132622 8.407927 8.976012 3.915914 2.157326 3.429812 2.123182 5.873188 6.845651 7.296025 8.988023 4.357362 0.000000 8.627569 4.464776 2.093020 7.960731 4.451266 3.331306 5.811428 3.906941 5.838926 6.549020 3.444365 6.528420 5.339069 2.175688 4.668403 7.949054 6.086373 1.094642 6.164156 5.888169 8.813133 7.185505 8.489061 3.698036 6.502607 5.970798 2.522636 4.838782 8.469657 5.065055 0.000000 6.563643 6.595824 5.903489 7.114526 5.186089 4.709471 7.257480 3.452935 5.008260 6.399859 3.933767 8.723639 2.161121 5.365428 3.432255 9.545601 9.516587 6.155326 1.095118 2.188619 10.940058 10.915844 11.572229 7.108210 4.248026 2.465700 5.999915 4.345441 9.181233 9.167694 7.239045 0.000000 8.784645 7.741187 6.195118 9.130777 6.424829 5.408456 8.714849 3.958384 6.731879 8.173010 3.452850 10.136181 3.441434 4.661844 2.165556 11.175193 10.649748 5.875361 2.189848 1.095261 12.515600 12.051115 12.925393 7.952588 6.235648 4.327582 4.841625 2.506246 10.998836 10.070317 6.822546 2.514143 0.000000 5.877605 5.914593 8.401682 4.772497 6.990850 8.316670 4.680579 9.594139 6.651698 5.232696 10.796771 3.447504 9.902007 10.818329 12.075308 2.167488 3.915138 9.691328 11.260177 12.285069 1.095388 3.438419 2.179649 6.295048 7.418768 9.189402 11.815390 12.978256 2.510044 5.011295 9.885701 11.628005 13.328389 0.000000 7.932773 4.999370 6.511015 6.636707 6.412011 7.142535 4.685548 8.592370 6.970374 6.061765 9.336767 3.453945 9.486362 8.795721 10.764268 3.924003 2.170819 7.433042 10.860077 11.448417 3.439030 1.095401 2.180853 4.594327 8.037630 9.213530 9.560785 11.401296 5.018298 2.472509 7.169214 11.586146 12.542606 4.347147 0.000000 7.761734 6.265278 8.343751 6.508281 7.601134 8.663058 5.414083 10.078084 7.719750 6.472878 11.053745 3.946121 10.710035 10.746811 12.440958 3.445268 3.440301 9.453072 12.107013 12.917211 2.183787 2.181874 1.095494 6.234813 8.676838 10.206530 11.619479 13.205337 4.356518 4.329905 9.365097 12.667199 14.003916 2.516123 2.514649 0.000000 0.5554017 0.1321109 0.1068122 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= 245 245 246 246 246 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 11309 LenP2D= 36148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.54D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 244 245 245 245 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -969.683300429010 -969.774695525722 -0.091395096711 -969.804787898775 -0.030092373053 -967.664166201218 2.140621697557 -969.744228847129 -2.080062645911 -968.582364486131 1.161864360999 -969.942862012561 -1.360497526430 -969.953210583308 -0.010348570747 -969.956784037648 -0.003573454340 -969.957172724147 -0.000388686499 -969.957229094827 -0.000056370679 -969.957249858067 -0.000020763240 -969.957067342557 0.000182515510 -969.957074916045 -0.000007573488 -969.957069642140 0.000005273906 -969.957077294059 -0.000007651920 -969.957077460925 -0.000000166866 -969.957077463781 -0.000000002856 -969.957077463916 -0.000000000135 -969.957077464016 -0.000000000100 -969.957077464043 -0.000000000027 -969.957077464 21 9.661897794302e+02 -5.592755645539e+03 1.988766110428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 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. -1.30670410e+00 1.08055608e+00 1.34182821e+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 8 7 7 7 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 -0.056442550 -0.059182027 -0.106301090 -0.002054723 -0.014219232 -0.018649845 0.002242355 0.001022634 0.015137111 0.067894487 0.058990066 0.104094852 0.000045381 0.001896921 0.003968620 0.003984937 0.001210407 -0.007512867 0.001812217 0.004701246 0.005830005 0.009352949 -0.000586729 -0.005885905 0.001497095 0.002782299 -0.002471717 -0.010519300 0.001352320 0.002644545 -0.013776240 -0.000305049 0.004864989 -0.012103685 -0.003673138 -0.004757534 0.018299188 -0.001853755 0.004160496 -0.008755551 -0.000272875 -0.003331400 0.000869059 -0.002034062 0.016484711 0.002153139 0.001802809 -0.011435702 -0.003971202 0.000122121 0.006466072 0.014753347 -0.000300928 0.007369503 -0.013894046 0.002266639 -0.009896781 -0.003645523 0.001616100 -0.017407342 0.004698276 0.003627783 -0.008251838 0.002642392 -0.001336634 0.010366951 0.010443448 0.002481406 0.004312020 -0.001298433 0.003317525 0.009418960 -0.004839378 -0.004860784 -0.004492475 -0.000576458 0.001176103 -0.000531773 -0.003810896 -0.000261630 0.003266906 -0.004152451 0.000205558 0.002323176 -0.001160565 -0.000218520 -0.000219735 -0.003314504 -0.002895260 0.002779361 -0.001467092 0.000338881 -0.000654862 0.001074471 0.000863320 -0.003695596 -0.003592853 0.000396924 -0.000915989 0.002327808 0.001712245 -0.002476757 0.001248203 -0.000914470 0.003996579 0.004036696 0.001031786 0.001404351 0.106301090 0.019483579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -969.980275484392 -969.980302295694 -0.000026811302 -969.980302101249 0.000000194445 -969.980473539285 -0.000171438036 -969.980474555017 -0.000001015732 -969.980454984496 0.000019570521 -969.980479816260 -0.000024831764 -969.980480709813 -0.000000893553 -969.980480711385 -0.000000001572 -969.980480711682 -0.000000000297 -969.980480711664 0.000000000018 -969.980480711710 -0.000000000046 -969.980480712 12 9.652401009200e+02 -5.565661374336e+03 1.975742985210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 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. (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 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 -18.770508 -14.070058 -14.060817 -14.017397 -9.975908 -9.975377 -9.963264 -9.950605 -9.945345 -9.944848 -9.936927 -9.935900 -9.930844 -9.929233 -9.928905 -9.928540 -9.928255 -9.922847 -9.918683 -9.918670 -9.918088 -9.913940 -9.909288 -0.997168 -0.929273 -0.882130 -0.801070 -0.790855 -0.752267 -0.744651 -0.724650 -0.712991 -0.689416 -0.685086 -0.673702 -0.645330 -0.607150 -0.587545 -0.577710 -0.563693 -0.552224 -0.538033 -0.507122 -0.500697 -0.481775 -0.478516 -0.461469 -0.448944 -0.428680 -0.424901 -0.418372 -0.411301 -0.409264 -0.401290 -0.397369 -0.394943 -0.384187 -0.383706 -0.382988 -0.371694 -0.367904 -0.355004 -0.340021 -0.338521 -0.328831 -0.326626 -0.318049 -0.314195 -0.291902 -0.289505 -0.261349 -0.256538 -0.240959 -0.235875 -0.233309 -0.228045 -0.195908 -0.155309 -0.123034 -0.108534 -0.071588 -0.060808 -0.046263 -0.032108 0.004865 0.032997 0.051774 0.054977 0.073527 0.096750 0.100717 0.106054 0.107709 0.110389 0.113138 0.115524 0.122512 0.129456 0.137938 0.139068 0.144902 0.150342 0.161225 0.170179 0.178940 0.179746 0.188735 0.190914 0.206235 0.208932 0.213434 0.219531 0.220438 0.232970 0.235130 0.237387 0.241366 0.256751 0.261443 0.263305 0.269174 0.271044 0.275339 0.278947 0.286703 0.295489 0.296704 0.308782 0.312941 0.316463 0.321552 0.328848 0.337904 0.340689 0.343633 0.344657 0.347502 0.356989 0.358243 0.366335 0.368654 0.369232 0.370907 0.373563 0.378813 0.387389 0.394331 0.395859 0.400158 0.403970 0.407233 0.414888 0.418840 0.424674 0.426477 0.428475 0.442929 0.449841 0.459105 0.472622 0.474646 0.480670 0.491304 0.494177 0.505319 0.509216 0.537220 0.543534 0.550534 0.566091 0.572096 0.578966 0.587376 0.590872 0.596130 0.609086 0.613418 0.618648 0.631122 0.644547 0.657329 0.660255 0.677702 0.689845 0.694282 0.703448 0.718348 0.720176 0.748049 0.751293 0.779200 0.780578 0.795343 0.823674 0.842860 0.869651 0.892837 0.911576 0.924530 0.928205 0.929968 0.938325 0.957928 0.964574 0.983998 0.994840 1.009527 1.026084 1.046805 1.056901 1.079176 1.085064 1.104332 1.110566 1.135882 1.151142 1.164515 1.183236 1.205073 1.214151 1.237567 1.248185 1.282385 1.325647 1.367345 1.383403 1.410129 1.430248 1.460680 1.507686 1.519041 1.553544 1.664996 22.240823 22.383695 22.459127 22.481995 22.513585 22.547856 22.551576 22.560225 22.587707 22.622113 22.649566 22.664716 22.678229 22.696979 22.708040 22.722507 22.763483 22.769555 22.775397 31.478241 31.498062 31.554638 41.503767 29.117876 22.046907 22.043200 22.045564 15.953955 15.954053 15.954360 15.955232 15.953882 15.952873 15.954040 15.951543 15.955347 15.954298 15.954875 15.953433 15.954064 15.954502 15.955112 15.953327 15.956098 15.955301 15.953729 2.539423 1.813885 1.829499 1.552559 1.507473 1.796638 1.733842 1.680885 1.638844 1.659311 1.623409 1.899626 1.873564 1.678031 1.604074 1.458227 1.414897 1.539369 1.542267 1.501423 1.454222 1.533820 1.418082 1.382631 1.289662 1.328289 1.493640 1.495592 1.138972 1.405013 1.628457 1.589734 1.444922 1.341966 1.250520 1.287638 1.447592 1.432420 1.627248 1.016517 1.469958 1.161572 1.507908 1.476407 1.439693 1.135108 1.900485 1.207841 1.201109 1.514885 1.260100 1.868497 1.273867 1.445259 2.479608 2.089303 1.541536 1.536958 1.529871 1.398735 1.585844 1.645211 1.840180 1.808075 1.441082 1.246138 1.252802 1.332264 1.765467 1.531362 1.180085 1.343526 1.856687 1.213739 1.321271 1.599372 1.472654 1.451958 1.268794 1.610838 1.688854 1.638830 1.460895 1.532677 1.561451 1.588323 1.442928 1.129672 1.328352 1.056059 1.328199 1.553457 1.591301 1.587276 1.297956 1.770626 1.616482 1.625316 1.495054 1.380333 1.310450 1.670942 1.772239 1.587638 1.831199 1.676409 1.476121 1.469590 1.777010 1.933397 1.983363 1.579524 1.430347 1.516484 1.661411 1.611765 1.961863 1.580244 1.588876 1.636887 1.806768 2.297292 2.299654 1.503866 1.969570 2.050055 1.558323 1.910452 2.222102 2.043343 1.686191 2.089536 2.297181 1.575070 2.533815 2.253299 1.551974 1.600410 2.333466 1.843894 1.710885 2.508887 2.667604 2.334763 1.631748 2.239537 2.454021 2.666384 2.530082 1.913996 1.984296 2.466804 2.746519 2.328026 3.281210 2.522412 2.595949 2.670862 2.576222 2.107510 2.252783 2.212430 2.622223 2.600589 2.474460 2.430654 2.234019 2.359569 2.498081 2.377549 2.317530 2.306628 2.801913 2.694328 2.780411 2.814529 2.894200 2.894325 2.869812 2.819254 2.947240 2.922540 2.953307 2.752739 2.682413 2.769106 2.850249 2.890231 2.998895 2.835610 2.669211 2.626391 2.685583 2.745759 3.004351 2.985658 2.968027 2.803354 2.704774 2.974208 3.008939 3.078701 3.123076 2.911466 3.261709 3.199848 3.431139 3.365146 4.047291 4.840756 57.413643 57.408706 57.404717 57.411072 57.412717 57.405796 57.400213 57.409367 57.406853 57.404546 57.400355 57.403033 57.398823 57.393161 57.398665 57.394073 57.384209 57.381377 57.380269 80.066902 80.072534 80.068590 105.846510 9.652401009200D+02 PT12783S 2018-03-14T18:25:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N N 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 -0.196444 -0.458050 -0.064248 0.031790 0.348955 -0.103055 0.199663 0.219426 -0.470616 -0.087484 0.404042 0.353543 -0.361891 -0.336701 -0.420584 -0.380124 -0.420219 -0.382287 -0.267770 -0.229406 -0.238622 -0.234872 -0.235956 0.344638 0.299399 0.260410 0.239626 0.241936 0.269125 0.248155 0.244772 0.239446 0.237465 0.236178 0.233521 0.236237 0.00000 -9.97538 -9.96326 -9.95060 -9.94535 -9.94485 -9.93693 -9.93590 -9.93084 -9.92923 -9.92891 -9.92854 -9.92825 -9.92285 -9.91868 -9.91867 -9.91809 -9.91394 -9.90929 -0.99717 -0.92927 -0.88213 -0.80107 -0.79085 -0.75227 -0.74465 -0.72465 -0.71299 -0.68942 -0.68509 -0.67370 -0.64533 -0.60715 -0.58754 -0.57771 -0.56369 -0.55222 -0.53803 -0.50712 -0.50070 -0.48178 -0.47852 -0.46147 -0.44894 -0.42868 -0.42490 -0.41837 -0.41130 -0.40926 -0.40129 -0.39737 -0.39494 -0.38419 -0.38371 -0.38299 -0.37169 -0.36790 -0.35500 -0.34002 -0.33852 -0.32883 -0.32663 -0.31805 -0.31419 -0.29190 -0.28950 -0.26135 -0.25654 -0.24096 -0.23588 -0.23331 -0.22804 -0.19591 -0.15531 -0.12303 -0.10853 -0.07159 -0.06081 -0.04626 -0.03211 0.00487 0.03300 0.05177 0.05498 0.07353 0.09675 0.10072 0.10605 0.10771 0.11039 0.11314 0.11552 0.12251 0.12946 0.13794 0.13907 0.14490 0.15034 0.16123 0.17018 0.17894 0.17975 0.18874 0.19091 0.20624 0.20893 0.21343 0.21953 0.22044 0.23297 0.23513 0.23739 0.24137 0.25675 0.26144 0.26331 0.26917 0.27104 0.27534 0.27895 0.28670 0.29549 0.29670 0.30878 0.31294 0.31646 0.32155 0.32885 0.33790 0.34069 0.34363 0.34466 0.34750 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5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13274 0.85891 0.98926 0.93625 1.33085 0.93380 1.01424 0.43573 0.35837 0.26945 1.15917 0.83100 0.83110 0.76039 0.97661 1.10346 1.03264 0.14632 0.42813 0.21213 1.15968 0.83038 0.87601 0.76045 1.12781 0.85923 0.95597 0.27478 0.30892 -0.03713 1.16022 0.82970 0.93563 0.81888 1.15337 0.73604 0.86109 0.25959 0.24533 0.00082 1.17434 0.81392 0.75722 0.35482 0.84642 0.84520 0.89253 -0.11164 0.21894 -0.15530 1.17436 0.81376 0.75865 0.45763 0.92512 0.77805 0.86869 -0.00765 0.21696 0.06607 1.17438 0.81376 0.76261 0.39464 0.87689 0.78387 0.90102 -0.07154 0.19535 -0.02284 1.17432 0.81376 0.74945 0.48990 0.90519 0.78854 0.91998 -0.16645 0.20543 -0.11583 1.17429 0.81399 0.74345 0.58707 0.90943 0.78951 0.93797 0.08042 0.23429 0.14361 1.17434 0.81379 0.75786 0.42701 0.88222 0.84864 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1.17443 0.81414 0.75744 0.53411 0.93480 0.74265 0.91861 0.11349 0.24024 0.00617 0.47239 0.16158 0.51089 0.22027 0.51944 0.25475 0.51312 0.24958 0.51473 0.24588 0.50613 0.18754 0.51913 0.27357 0.51695 0.23903 0.51484 0.24810 0.51508 0.24859 0.51525 0.25157 0.51587 0.25459 0.51539 0.25119 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 O N N N 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 -0.259601 -0.480952 -0.116101 -0.000679 0.363555 -0.051647 0.191863 0.235718 -0.414009 -0.056936 0.420652 0.344879 -0.326585 -0.348851 -0.421488 -0.369163 -0.363003 -0.383719 -0.274205 -0.225120 -0.247114 -0.245949 -0.236083 0.366033 0.268834 0.225807 0.237292 0.239392 0.306324 0.207298 0.244018 0.237063 0.236324 0.233181 0.229547 0.233424 0.00000 -1.57875191e+00 -3.82217046e-02 1.98110084e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0128 -0.0971 5.0355 6.4395 -98.7884 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0.000002581 0.000002184 0.000002091 0.000021001 -0.000002913 -0.000001013 -0.000007893 -0.000002765 -0.000011451 0.000009030 0.000002128 0.000004430 -0.000003704 0.000000325 -0.000002033 -0.000003112 -0.000000731 -0.000008118 -0.000005817 -0.000003041 -0.000005124 0.000005411 0.000003632 0.000001070 0.000002739 0.000000335 0.000009493 -0.000009063 -0.000006133 0.000021543 -0.000008465 -0.000006766 -0.000010971 0.000020314 -0.000001361 -0.000003452 -0.000004394 0.000001885 -0.000001927 -0.000001841 0.000001884 -0.000000650 -0.000003041 0.000002276 -0.000000954 -0.000006665 0.000004248 0.000003617 -0.000001379 0.000001806 -0.000002992 0.000000900 -0.000001504 -0.000004222 -0.000000599 -0.000000521 -0.000004777 0.000002524 0.000000141 0.000001480 -0.000002252 -0.000000925 0.000005796 0.000000176 0.000000022 0.000004879 286.22279999999984 AuxInfo=1/0/N:23,21,22,20,19,15,16,17,13,14,18,9,11,12,8,5,10,7,6,3,2,4,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,23.1/rA:36O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s2;s3s5;s2;s6;s5;s4s7s9;s8;s7;s8;s11;s11;s12;s12;s3s14;s13;s15s19;s16;s17;s21s22;s2;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000272345 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:23,21,22,20,19,15,16,17,13,14,18,9,11,12,8,5,10,7,6,3,2,4,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,23.1/rA:36O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s2;s3s5;s2;s6;s5;s4s7s9;s8;s7;s8;s11;s11;s12;s12;s3s14;s13;s15s19;s16;s17;s21s22;s2;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3753.inp" -scrdir="/scratch/" chk=000272345-Freq.chk nprocshared=4 mem=3GB #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 000272345 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000209 0.000047 0.104271 0.028576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.309390e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1654.6977854471 256 604 256 78 78 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 36 36 36 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 0 286.22279999999984 AuxInfo=1/0/N:23,21,22,20,19,15,16,17,13,14,18,9,11,12,8,5,10,7,6,3,2,4,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,23.1/rA:36O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s2;s3s5;s2;s6;s5;s4s7s9;s8;s7;s8;s11;s11;s12;s12;s3s14;s13;s15s19;s16;s17;s21s22;s2;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.501357 0.000000 6.543462 2.596236 0.000000 1.300424 3.598110 5.929333 0.000000 4.188335 1.412993 2.360023 3.668108 0.000000 5.525156 2.436997 1.367030 5.120501 1.472705 0.000000 3.643194 1.374005 3.967944 2.517985 2.315714 3.653292 0.000000 6.055273 3.818155 2.463186 5.939623 2.604077 1.451829 4.915486 0.000000 2.843868 2.258842 3.746736 2.567353 1.400403 2.681975 2.342134 3.372628 0.000000 2.284837 2.237447 4.516590 1.414038 2.289009 3.758123 1.444509 4.705761 1.441909 0.000000 7.504365 4.902895 2.842029 7.359875 3.879667 2.480287 6.130779 1.451672 4.798109 6.085924 0.000000 4.495133 2.495973 4.956743 3.210286 3.712692 4.928481 1.467967 6.273990 3.789773 2.661783 7.398782 0.000000 5.544351 4.519248 3.792880 5.736505 3.126194 2.552713 5.339432 1.432769 3.294671 4.734017 2.474511 6.788916 0.000000 8.280898 4.943322 2.431816 7.929571 4.274429 2.810869 6.287494 2.483248 5.457444 6.562435 1.431997 7.372265 3.779442 0.000000 8.316337 6.233707 4.275197 8.354906 5.091904 3.797603 7.394820 2.493863 5.798943 7.176154 1.433192 8.720103 2.836788 2.499471 0.000000 4.331175 3.783574 6.325536 3.064591 4.823401 6.160581 2.515106 7.426825 4.545119 3.168602 8.640469 1.425715 7.758888 8.717977 9.909366 0.000000 5.894918 2.943497 4.908798 4.622647 4.344502 5.263316 2.516478 6.698676 4.805362 3.911982 7.620392 1.426709 7.459657 7.322467 9.016743 2.451683 0.000000 7.827065 3.960600 1.372437 7.276405 3.650223 2.369708 5.333560 2.813649 4.994837 5.867355 2.437783 6.259739 4.245564 1.394691 3.759475 7.650519 6.058627 0.000000 6.601338 5.909619 4.925722 6.958069 4.521757 3.818548 6.730118 2.463283 4.620349 6.057227 2.838708 8.183265 1.397420 4.270422 2.444950 9.128552 8.850586 5.086627 0.000000 7.934791 6.652979 5.125553 8.187789 5.350279 4.313216 7.650596 2.863228 5.731871 7.168236 2.457519 9.061754 2.455617 3.771918 1.395083 10.125813 9.556594 4.895049 1.429242 0.000000 5.616819 4.954412 7.383048 4.395491 6.116749 7.382560 3.804853 8.705900 5.938614 4.575721 9.856294 2.459353 9.118008 9.809619 11.167582 1.408574 2.819755 8.651162 10.497280 11.454612 0.000000 6.893033 4.351573 6.218165 5.593250 5.749873 6.656323 3.808918 8.097015 6.141366 5.119407 8.979575 2.464906 8.866840 8.598580 10.387257 2.828609 1.408391 7.287619 10.258311 10.957234 2.444118 0.000000 6.782904 5.192550 7.347652 5.507979 6.514674 7.604846 4.318590 9.009730 6.626828 5.395477 10.016887 2.850627 9.619407 9.767044 11.392751 2.452871 2.447791 8.503325 11.016103 11.840857 1.414839 1.415046 0.000000 5.523926 1.026984 2.141567 4.580993 2.094700 2.548529 2.182503 3.999282 3.212402 3.250644 4.829140 2.868011 4.963321 4.572641 6.235317 4.275476 2.795805 3.398545 6.308343 6.857702 5.258325 4.152464 5.219303 0.000000 2.671829 3.324014 4.442966 2.907070 2.256039 3.194604 3.375126 3.431934 1.084848 2.224460 4.874979 4.787509 2.897216 5.777826 5.644739 5.390639 5.868609 5.560560 4.059502 5.322444 6.798703 7.184038 7.591263 4.240950 0.000000 4.513846 4.229218 4.171796 4.816970 2.833478 2.814441 4.797364 2.193149 2.554898 3.964685 3.469905 6.263023 1.089505 4.669310 3.925808 7.089419 7.106363 4.901684 2.146392 3.434635 8.479421 8.494894 9.111525 4.873156 1.932839 0.000000 9.367294 5.982435 3.416124 9.023004 5.366029 3.905003 7.339447 3.481199 6.549123 7.653461 2.196698 8.372209 4.666814 1.094664 2.744586 9.739034 8.225460 2.167818 4.921708 4.133501 10.789323 9.451193 10.670766 5.533359 6.841071 5.628639 0.000000 9.396516 7.085706 4.900424 9.397910 6.035167 4.662011 8.307787 3.480517 6.833607 8.184618 2.183265 9.581631 3.932872 2.720427 1.096131 10.819907 9.766399 4.106568 3.445100 2.168939 12.039386 11.106199 12.179204 6.970826 6.725039 5.021888 2.507269 0.000000 3.443525 4.087481 6.681446 2.271445 4.860300 6.292938 2.716076 7.429720 4.268812 2.827094 8.739420 2.173436 7.558960 8.990981 9.921475 1.094390 3.438699 8.043680 8.881596 9.987014 2.184165 3.922923 3.449605 4.780545 4.948120 6.773236 10.049542 10.890688 0.000000 6.372688 2.633411 4.091005 5.167875 4.023681 4.670786 2.758038 6.120200 4.788408 4.199251 6.890718 2.200256 7.045381 6.448485 8.312499 3.455466 1.096445 5.132622 8.407928 8.976013 3.915914 2.157325 3.429812 2.123182 5.873188 6.845651 7.296026 8.988023 4.357362 0.000000 8.627569 4.464776 2.093019 7.960731 4.451265 3.331306 5.811428 3.906941 5.838925 6.549019 3.444366 6.528420 5.339069 2.175688 4.668403 7.949054 6.086373 1.094642 6.164157 5.888169 8.813133 7.185505 8.489062 3.698036 6.502606 5.970798 2.522637 4.838783 8.469656 5.065055 0.000000 6.563643 6.595824 5.903489 7.114526 5.186089 4.709471 7.257480 3.452935 5.008259 6.399859 3.933767 8.723638 2.161121 5.365428 3.432256 9.545601 9.516587 6.155326 1.095117 2.188620 10.940057 10.915844 11.572229 7.108210 4.248026 2.465700 5.999916 4.345441 9.181232 9.167694 7.239045 0.000000 8.784646 7.741187 6.195118 9.130778 6.424830 5.408456 8.714849 3.958384 6.731879 8.173010 3.452849 10.136181 3.441434 4.661844 2.165556 11.175194 10.649748 5.875362 2.189849 1.095261 12.515600 12.051115 12.925394 7.952588 6.235649 4.327583 4.841625 2.506245 10.998836 10.070318 6.822546 2.514144 0.000000 5.877604 5.914593 8.401682 4.772497 6.990850 8.316669 4.680579 9.594140 6.651698 5.232696 10.796771 3.447504 9.902008 10.818328 12.075308 2.167487 3.915138 9.691328 11.260177 12.285069 1.095389 3.438420 2.179649 6.295048 7.418768 9.189401 11.815391 12.978256 2.510044 5.011295 9.885701 11.628004 13.328389 0.000000 7.932773 4.999370 6.511015 6.636707 6.412011 7.142535 4.685548 8.592371 6.970374 6.061765 9.336767 3.453945 9.486362 8.795720 10.764268 3.924004 2.170819 7.433042 10.860077 11.448417 3.439030 1.095401 2.180854 4.594326 8.037630 9.213529 9.560785 11.401297 5.018298 2.472508 7.169213 11.586145 12.542606 4.347148 0.000000 7.761734 6.265277 8.343750 6.508280 7.601133 8.663058 5.414083 10.078084 7.719749 6.472878 11.053745 3.946121 10.710035 10.746810 12.440957 3.445267 3.440300 9.453071 12.107013 12.917211 2.183787 2.181874 1.095494 6.234812 8.676837 10.206529 11.619479 13.205337 4.356517 4.329905 9.365096 12.667198 14.003916 2.516123 2.514649 0.000000 C19H13N3O 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 0 286.22279999999984 AuxInfo=1/0/N:23,21,22,20,19,15,16,17,13,14,18,9,11,12,8,5,10,7,6,3,2,4,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,23.1/rA:36O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s2;s3s5;s2;s6;s5;s4s7s9;s8;s7;s8;s11;s11;s12;s12;s3s14;s13;s15s19;s16;s17;s21s22;s2;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5554017 0.1321109 0.1068122 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= 13530 NPrTT= 70647 LenC2= 11309 LenP2D= 36148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.54D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -969.711258122517 -969.788550245917 -0.077292123399 -969.742635829885 0.045914416031 -967.656381158875 2.086254671010 -967.656530476779 -0.000149317904 -966.886611676724 0.769918800055 -963.559453077888 3.327158598836 -960.382046544333 3.177406533555 -969.273117624550 -8.891071080217 -967.645593430550 1.627524194000 -969.887806068708 -2.242212638158 -969.940500908446 -0.052694839739 -969.972249705963 -0.031748797517 -969.978898641088 -0.006648935125 -969.980299939404 -0.001401298317 -969.980340014114 -0.000040074709 -969.980373027293 -0.000033013179 -969.980395534177 -0.000022506884 -969.980442536167 -0.000047001990 -969.980453722867 -0.000011186699 -969.980457051729 -0.000003328862 -969.980458360104 -0.000001308375 -969.980459126086 -0.000000765983 -969.980459208596 -0.000000082509 -969.980459217271 -0.000000008676 -969.980459218554 -0.000000001283 -969.980459218668 -0.000000000114 -969.980459218669 -0.000000000001 -969.980459219 28 9.652401916625e+02 -5.565661387610e+03 1.975742951282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218722 IEndB= 218722 NGot= 402653184 MDV= 402516895 LenX= 402516895 LenY= 402450918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.58D+03 2.85D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 8.21D+02 5.90D+00. 108 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 5.58D+00 1.68D-01. 108 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 4.96D-03 7.46D-03. 93 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.47D-06 8.41D-05. 23 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.62D-10 9.79D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.45D-14 8.94D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 550 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 455.095 4.409 297.037 -0.193 0.756 86.761 824.659 -19.126 845.920 -0.469 -0.188 134.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4866.100S 2018-03-14T18:46:25.000+01:00 -18.77051 -14.07006 -14.06082 -14.01739 -9.97591 -9.97538 -9.96327 -9.95060 -9.94535 -9.94486 -9.93693 -9.93590 -9.93084 -9.92923 -9.92890 -9.92854 -9.92825 -9.92285 -9.91868 -9.91867 -9.91809 -9.91394 -9.90929 -0.99717 -0.92927 -0.88213 -0.80107 -0.79085 -0.75227 -0.74465 -0.72465 -0.71299 -0.68942 -0.68509 -0.67370 -0.64533 -0.60715 -0.58755 -0.57771 -0.56369 -0.55222 -0.53803 -0.50712 -0.50069 -0.48177 -0.47851 -0.46147 -0.44894 -0.42868 -0.42490 -0.41837 -0.41130 -0.40926 -0.40129 -0.39737 -0.39494 -0.38419 -0.38371 -0.38299 -0.37170 -0.36790 -0.35501 -0.34002 -0.33852 -0.32883 -0.32663 -0.31805 -0.31419 -0.29190 -0.28950 -0.26135 -0.25654 -0.24096 -0.23588 -0.23331 -0.22805 -0.19591 -0.15531 -0.12304 -0.10854 -0.07159 -0.06081 -0.04626 -0.03211 0.00486 0.03300 0.05177 0.05498 0.07352 0.09675 0.10072 0.10605 0.10771 0.11039 0.11315 0.11552 0.12251 0.12945 0.13794 0.13906 0.14492 0.15035 0.16122 0.17019 0.17894 0.17975 0.18873 0.19091 0.20622 0.20893 0.21345 0.21951 0.22043 0.23296 0.23513 0.23737 0.24136 0.25672 0.26144 0.26330 0.26918 0.27104 0.27535 0.27892 0.28671 0.29549 0.29671 0.30880 0.31294 0.31646 0.32155 0.32887 0.33791 0.34070 0.34362 0.34467 0.34749 0.35699 0.35825 0.36634 0.36866 0.36922 0.37090 0.37357 0.37880 0.38739 0.39430 0.39586 0.40017 0.40396 0.40723 0.41488 0.41884 0.42469 0.42649 0.42847 0.44294 0.44984 0.45911 0.47262 0.47466 0.48069 0.49132 0.49418 0.50532 0.50922 0.53721 0.54354 0.55055 0.56611 0.57211 0.57898 0.58737 0.59089 0.59615 0.60909 0.61342 0.61865 0.63114 0.64455 0.65734 0.66027 0.67767 0.68984 0.69426 0.70346 0.71835 0.72017 0.74804 0.75125 0.77921 0.78058 0.79534 0.82368 0.84285 0.86964 0.89283 0.91156 0.92452 0.92820 0.92996 0.93831 0.95788 0.96451 0.98400 0.99483 1.00951 1.02606 1.04678 1.05690 1.07916 1.08508 1.10431 1.11055 1.13588 1.15112 1.16448 1.18317 1.20508 1.21413 1.23753 1.24819 1.28239 1.32565 1.36735 1.38341 1.41013 1.43025 1.46069 1.50769 1.51904 1.55354 1.66500 22.24082 22.38369 22.45913 22.48200 22.51359 22.54786 22.55158 22.56022 22.58771 22.62211 22.64957 22.66471 22.67823 22.69698 22.70804 22.72251 22.76348 22.76955 22.77540 31.47824 31.49806 31.55464 41.50377 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 O N N N 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 -0.259597 -0.480927 -0.116146 -0.000727 0.363597 -0.051737 0.191800 0.235742 -0.414022 -0.056883 0.420645 0.344860 -0.326601 -0.348863 -0.421447 -0.369151 -0.362979 -0.383688 -0.274195 -0.225102 -0.247078 -0.245940 -0.236091 0.366018 0.268859 0.225818 0.237320 0.239377 0.306333 0.207296 0.244002 0.237061 0.236310 0.233165 0.229547 0.233426 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 O N N N C C C C C C C C C C C C C C C C C C C -0.259597 -0.114909 -0.116146 -0.000727 0.363597 -0.051737 0.191800 0.235742 -0.145163 -0.056883 0.420645 0.344860 -0.100784 -0.111543 -0.182069 -0.062818 -0.155684 -0.139686 -0.037134 0.011208 -0.013913 -0.016393 -0.002666 0.00000 1.47394832e+00 -2.05841342e+00 9.31325311e-02 4.55094512e+02 4.40903190e+00 2.97036772e+02 -1.93496316e-01 7.56498282e-01 8.67606386e+01 -7.3384 -0.0007 -0.0003 -0.0003 2.1857 5.8698 11.4276 22.3267 44.9173 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4112 22.2810 44.9039 67.1993 97.4767 129.5079 140.1903 178.0555 186.4067 189.7778 225.8876 233.8544 254.0429 313.4064 368.8720 373.2801 392.9234 399.1235 429.2053 464.6379 477.8589 504.9241 520.8714 544.3863 558.5637 602.0367 616.3795 642.6479 660.8031 663.7038 690.4034 692.3015 718.4625 751.4188 776.1301 782.8178 790.6377 807.6682 812.1252 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