Gaussian 09 GINC-KIMIK2070 CBGUSER 000275949 EM64L-G09RevD.01 19-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 334.22429999999974 0 1 AuxInfo=1/0/N:26,24,25,18,19,16,17,21,22,11,10,14,15,23,9,13,12,20,6,7,5,4,8,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1,25.1,26.1/rA:43O1O1O1NN2NNNC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s4;s9;s4s6;s5s12;s11;s10;s14;s14;s15;s15;s1s7s13;s16;s17;s8s21s22;s18;s19;s24s25;s10;s10;s11;s11;s16;s17;s18;s19;s6;s6;s21;s22;s24;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31398.inp" -scrdir="/scratch/" chk=000275949.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 000275949 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 24 24 25 25 26 20 8 8 9 10 12 9 13 12 35 36 20 42 43 23 11 15 27 28 14 29 30 13 20 16 17 18 19 21 31 22 32 24 33 25 34 23 37 23 38 26 39 26 40 41 1.2328 1.2202 1.221 1.4349 1.4746 1.4064 1.3408 1.4031 1.4024 1.0359 1.0135 1.3843 1.0078 1.0067 1.4768 1.4864 1.512 1.1183 1.1165 1.504 1.1163 1.1221 1.4137 1.4675 1.4057 1.4055 1.4019 1.4018 1.3923 1.0943 1.3935 1.09 1.3973 1.093 1.3979 1.0881 1.4051 1.0963 1.4037 1.0959 1.3989 1.0899 1.3985 1.0892 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 9 10 9 12 12 35 20 20 42 2 2 3 4 4 5 4 4 4 15 15 27 9 9 9 14 14 29 4 4 6 5 5 12 11 11 16 10 10 18 14 14 21 14 14 22 15 15 24 15 15 25 1 1 7 16 16 23 17 17 23 8 8 21 18 18 26 19 19 26 24 24 25 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 12 12 13 35 36 36 42 43 43 3 23 23 5 11 11 15 27 28 27 28 28 14 29 30 29 30 30 6 13 13 12 20 20 16 17 17 18 19 19 21 31 31 22 32 32 24 33 33 25 34 34 7 13 13 23 37 37 23 38 38 21 22 22 26 39 39 26 40 40 25 41 41 126.3723 106.3854 127.0251 106.6475 111.7898 115.7169 111.201 122.1533 120.0538 117.7784 124.7623 117.6914 117.5461 110.7844 122.8682 126.3464 111.6579 108.3309 109.8215 111.2789 109.4499 106.1453 113.099 109.4374 108.7573 111.7399 108.7698 104.6526 125.0008 105.9812 128.7454 110.1657 125.6083 124.2214 120.2711 119.769 119.9514 120.2606 119.6734 120.0588 120.2975 119.7015 120.0007 120.2132 120.2475 119.5351 119.8198 120.1417 120.0375 119.8293 120.4698 119.698 120.3304 121.5527 118.1149 119.2143 121.0209 119.7648 119.2731 121.0133 119.7136 119.5258 119.4255 121.0485 120.1962 119.7728 120.031 120.1671 119.8805 119.9524 119.928 120.0232 120.0488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 10 10 12 12 9 9 9 12 12 12 9 9 10 10 13 13 9 9 35 35 36 36 42 42 43 43 2 2 3 3 4 4 4 5 5 5 4 4 27 27 28 28 9 9 29 29 30 30 4 4 6 6 5 5 12 12 11 11 17 17 11 11 16 16 10 10 19 19 10 10 18 18 14 14 31 31 14 14 32 32 15 15 33 33 15 15 34 34 16 16 37 37 17 17 38 38 18 18 39 39 19 19 40 40 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 13 13 12 12 12 12 20 20 20 20 23 23 23 23 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 13 13 13 13 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 5 11 5 11 15 27 28 15 27 28 6 13 6 13 4 11 12 20 4 13 4 13 1 13 1 13 21 22 21 22 14 29 30 14 29 30 18 19 18 19 18 19 16 17 16 17 16 17 5 20 5 20 1 7 1 7 21 31 21 31 22 32 22 32 24 33 24 33 25 34 25 34 23 37 23 37 23 38 23 38 26 39 26 39 26 40 26 40 8 22 8 22 8 21 8 21 25 41 25 41 24 41 24 41 -176.6455 3.0065 -1.715 177.9371 75.3596 -47.5225 -163.0414 -98.545 138.5729 23.054 -172.556 1.8849 2.3313 176.7721 0.7818 -178.8554 0.4525 -178.7869 -178.4353 8.4225 -49.766 137.0919 179.465 -1.048 0.878 -179.635 0.2635 -179.5716 -179.5568 0.6082 71.6855 -53.5913 -167.3655 -108.7184 126.0048 12.2306 56.4992 -124.4807 177.6843 -3.2956 -65.3144 113.7057 45.6677 -135.3929 169.693 -11.3676 -75.2742 103.6652 -1.4976 177.7545 172.6628 -8.0851 176.7355 -2.7449 -2.401 178.1186 179.2271 -0.5759 0.2897 -179.5133 -179.1088 0.1413 -0.166 179.0841 179.2235 -1.133 0.2072 179.8506 -178.9775 0.4029 0.0447 179.425 -0.018 -179.9442 179.7844 -0.1418 -0.2255 179.7667 -179.481 0.5113 -0.2571 179.7723 -179.9009 0.1284 -0.2478 179.6863 -179.633 0.3011 179.786 -0.3817 -0.2869 179.5454 -179.6639 0.5036 0.3437 -179.4888 0.0549 -179.8782 -179.9746 0.0923 0.1986 -179.8683 -179.7354 0.1977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 258 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 15113 LenP2D= 47132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.18D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00277 0.00460 0.00676 0.00803 0.00927 0.01122 0.01337 0.01436 0.01479 0.01488 0.01606 0.01648 0.01757 0.01872 0.01902 0.02019 0.02058 0.02068 0.02075 0.02092 0.02097 0.02102 0.02106 0.02106 0.02108 0.02113 0.02114 0.02116 0.02123 0.02130 0.02869 0.04181 0.04634 0.04814 0.05045 0.05749 0.06367 0.06545 0.09555 0.10109 0.10352 0.13428 0.13543 0.15127 0.15815 0.15981 0.15996 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16034 0.16068 0.16543 0.21220 0.21901 0.22001 0.22003 0.22013 0.22599 0.23218 0.23457 0.23498 0.24400 0.24788 0.24927 0.24999 0.25001 0.25007 0.25029 0.25133 0.25286 0.25480 0.26947 0.27633 0.30062 0.31389 0.31404 0.31870 0.31959 0.31995 0.32366 0.33967 0.34110 0.34197 0.34326 0.34481 0.34817 0.34831 0.34915 0.34961 0.35093 0.35117 0.35957 0.37439 0.41024 0.41152 0.41694 0.41751 0.41810 0.42002 0.42460 0.44501 0.44823 0.44984 0.45370 0.45496 0.45585 0.45804 0.45860 0.46312 0.46384 0.46760 0.47073 0.48390 0.50384 0.54690 0.72288 0.90761 0.95100 RFO step: Lambda=-9.09626833D-08. 1 2 3 0.00136222 0.00000131 0.00000000 0.00000200 0.00000173 0.00000173 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.43686 2.44117 2.44254 2.69273 2.77648 2.64261 2.53173 2.66611 2.59212 1.94799 1.91956 2.60729 1.92775 1.92278 2.80091 2.83823 2.89164 2.08833 2.09327 2.89226 2.09132 2.09041 2.66842 2.75691 2.68496 2.68264 2.67692 2.67769 2.65890 2.07037 2.66238 2.07195 2.67044 2.07127 2.67015 2.07459 2.67097 2.06592 2.66769 2.06589 2.67248 2.07042 2.67240 2.07041 2.07007 2.20675 1.86858 2.20777 1.85409 1.97463 2.16397 2.12873 2.08207 2.08534 2.11577 2.16340 2.06005 2.05974 1.93456 2.15103 2.19760 1.99546 1.89920 1.87954 1.91651 1.92024 1.84667 2.00122 1.93330 1.84347 1.90999 1.90566 1.86419 2.21462 1.84612 2.22228 1.92129 2.20307 2.15878 2.10151 2.10485 2.07664 2.11844 2.08332 2.08113 2.11004 2.07796 2.09518 2.11214 2.08426 2.08677 2.09910 2.09204 2.09198 2.10326 2.08986 2.09006 2.14462 2.11491 2.02366 2.07153 2.12826 2.08339 2.06915 2.12975 2.08429 2.07913 2.07720 2.12685 2.09950 2.08942 2.09426 2.09531 2.09206 2.09581 2.08803 2.09763 2.09752 3.13846 -0.00340 -0.01664 3.12469 1.29889 -0.85065 -2.84470 -1.82665 2.30700 0.31294 3.13837 0.01484 -0.01673 -3.14026 0.01093 -3.13039 -0.00129 3.12990 -3.12545 -0.00573 0.20375 -2.95971 3.13689 -0.00333 -0.00414 3.13883 0.00249 -3.13905 -3.13851 0.00314 1.20951 -0.96257 -2.97479 -1.93239 2.17872 0.16650 0.53129 -2.63691 2.67145 -0.49675 -1.58602 1.52896 0.76821 -2.39460 2.95256 -0.21025 -1.29588 1.82450 -0.00876 -3.14027 -3.13218 0.01950 3.13795 -0.00500 -0.01539 3.12485 3.11593 -0.02474 -0.00478 3.13773 -3.11546 0.02110 0.00522 -3.14141 3.10817 -0.04653 -0.00684 3.12164 -3.10498 0.03547 0.01058 -3.13216 0.00354 -3.13649 -3.13897 0.00418 -0.00439 3.13741 -3.14094 0.00086 -0.00075 3.13909 -3.12924 0.01060 -0.00671 3.14046 3.13603 0.00001 3.13891 -0.00274 -0.00420 3.13734 -3.13850 0.00315 0.00289 -3.13864 0.00470 3.14132 -3.13514 0.00148 -0.00098 -3.13760 3.13502 -0.00160 0.00004 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00013 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00003 0.00007 0.00000 0.00000 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-0.00004 0.00004 -0.00003 -0.00002 0.00006 0.00006 0.00015 0.00026 0.00020 0.00019 0.00030 0.00024 -0.00031 -0.00026 -0.00030 -0.00025 -0.00032 -0.00027 -0.00053 -0.00055 -0.00066 -0.00068 -0.00065 -0.00067 -0.00012 0.00005 0.00022 0.00040 0.00016 0.00009 -0.00004 -0.00012 0.00001 0.00003 0.00003 0.00005 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00004 -0.00001 0.00000 0.00008 0.00003 0.00007 0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00006 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00004 -0.00005 0.00012 -0.00010 -0.00001 -0.00005 -0.00010 0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00057 -0.00004 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00009 -0.00002 0.00000 0.00001 0.00000 0.00009 0.00000 0.00006 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00014 -0.00002 -0.00011 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00014 -0.00017 -0.00031 -0.00027 -0.00023 0.00009 0.00014 0.00012 -0.00007 -0.00005 -0.00010 -0.00016 0.00026 0.00003 0.00005 0.00000 -0.00007 -0.00004 0.00002 0.00015 -0.00006 0.00010 -0.00010 -0.00009 -0.00001 -0.00008 0.00006 0.00002 -0.00007 0.00002 0.00004 0.00009 -0.00013 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00002 0.00009 0.00000 -0.00009 -0.00018 0.00002 0.00015 -0.00018 0.00004 0.00014 -0.00016 -0.00014 0.00030 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00037 -0.00039 -0.00014 -0.00015 0.00070 0.00072 0.00067 0.00042 0.00044 0.00039 -0.00048 0.00013 -0.00024 0.00037 0.00008 0.00010 0.00000 -0.00007 0.00001 -0.00072 0.00439 0.00365 0.00023 0.00029 -0.00048 -0.00042 -0.00026 -0.00027 -0.00016 -0.00017 0.00006 0.00012 0.00010 0.00004 0.00010 0.00009 -0.00028 -0.00026 -0.00024 -0.00022 -0.00027 -0.00025 -0.00172 -0.00187 -0.00176 -0.00192 -0.00188 -0.00203 -0.00008 -0.00001 0.00053 0.00060 -0.00015 -0.00021 -0.00024 -0.00029 -0.00015 -0.00011 0.00001 0.00004 0.00017 0.00027 0.00002 0.00012 -0.00006 -0.00009 -0.00008 -0.00011 0.00005 0.00008 0.00007 0.00010 -0.00004 -0.00004 -0.00007 -0.00007 -0.00002 0.00000 -0.00012 -0.00010 0.00006 0.00000 0.00010 0.00004 -0.00003 0.00001 -0.00007 -0.00002 0.00003 0.00004 0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00002 2.43685 2.44113 2.44249 2.69285 2.77638 2.64259 2.53168 2.66600 2.59214 1.94795 1.91959 2.60729 1.92777 1.92277 2.80148 2.83818 2.89170 2.08832 2.09327 2.89228 2.09132 2.09042 2.66840 2.75700 2.68494 2.68264 2.67693 2.67769 2.65899 2.07038 2.66244 2.07196 2.67044 2.07128 2.67014 2.07460 2.67083 2.06589 2.66758 2.06587 2.67247 2.07042 2.67241 2.07041 2.07007 2.20675 1.86855 2.20780 1.85423 1.97445 2.16367 2.12847 2.08184 2.08544 2.11591 2.16352 2.05998 2.05969 1.93446 2.15087 2.19786 1.99550 1.89925 1.87954 1.91644 1.92020 1.84669 2.00137 1.93323 1.84357 1.90990 1.90557 1.86418 2.21454 1.84618 2.22230 1.92122 2.20309 2.15883 2.10160 2.10472 2.07668 2.11845 2.08331 2.08112 2.11005 2.07797 2.09517 2.11216 2.08425 2.08677 2.09910 2.09200 2.09200 2.10327 2.08984 2.09008 2.14471 2.11490 2.02357 2.07136 2.12829 2.08354 2.06897 2.12979 2.08443 2.07897 2.07706 2.12715 2.09950 2.08942 2.09426 2.09530 2.09206 2.09581 2.08803 2.09763 2.09751 3.13808 -0.00379 -0.01677 3.12454 1.29959 -0.84993 -2.84403 -1.82623 2.30743 0.31333 3.13789 0.01497 -0.01697 -3.13989 0.01101 -3.13029 -0.00129 3.12983 -3.12544 -0.00645 0.20814 -2.95605 3.13712 -0.00303 -0.00462 3.13841 0.00224 -3.13931 -3.13867 0.00297 1.20956 -0.96245 -2.97468 -1.93235 2.17882 0.16659 0.53100 -2.63718 2.67121 -0.49697 -1.58630 1.52871 0.76650 -2.39647 2.95080 -0.21217 -1.29775 1.82246 -0.00885 -3.14028 -3.13166 0.02010 3.13780 -0.00521 -0.01563 3.12455 3.11579 -0.02486 -0.00477 3.13777 -3.11528 0.02138 0.00524 -3.14129 3.10811 -0.04662 -0.00693 3.12153 -3.10493 0.03555 0.01065 -3.13205 0.00351 -3.13653 -3.13905 0.00410 -0.00441 3.13741 -3.14106 0.00076 -0.00069 3.13909 -3.12914 0.01064 -0.00674 3.14047 3.13596 -0.00001 3.13894 -0.00270 -0.00417 3.13738 -3.13850 0.00314 0.00287 -3.13868 0.00467 3.14128 -3.13511 0.00151 -0.00097 -3.13758 3.13499 -0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000015 0.006764 0.001362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.332660e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 24 24 25 25 26 20 8 8 9 10 12 9 13 12 35 36 20 42 43 23 11 15 27 28 14 29 30 13 20 16 17 18 19 21 31 22 32 24 33 25 34 23 37 23 38 26 39 26 40 41 1.2895 1.2918 1.2925 1.4249 1.4692 1.3984 1.3397 1.4108 1.3717 1.0308 1.0158 1.3797 1.0201 1.0175 1.4822 1.5019 1.5302 1.1051 1.1077 1.5305 1.1067 1.1062 1.4121 1.4589 1.4208 1.4196 1.4166 1.417 1.407 1.0956 1.4089 1.0964 1.4131 1.0961 1.413 1.0978 1.4134 1.0932 1.4117 1.0932 1.4142 1.0956 1.4142 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 9 10 9 12 12 35 20 20 42 2 2 3 4 4 5 4 4 4 15 15 27 9 9 9 14 14 29 4 4 6 5 5 12 11 11 16 10 10 18 14 14 21 14 14 22 15 15 24 15 15 25 1 1 7 16 16 23 17 17 23 8 8 21 18 18 26 19 19 26 24 24 25 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 12 12 13 35 36 36 42 43 43 3 23 23 5 11 11 15 27 28 27 28 28 14 29 30 29 30 30 6 13 13 12 20 20 16 17 17 18 19 19 21 31 31 22 32 32 24 33 33 25 34 34 7 13 13 23 37 37 23 38 38 21 22 22 26 39 39 26 40 40 25 41 41 126.4374 107.0617 126.4959 106.2314 113.1378 123.9866 121.9674 119.2941 119.4813 121.2246 123.9535 118.0322 118.0143 110.8419 123.2449 125.9132 114.3317 108.816 107.6899 109.8079 110.0214 105.8066 114.6615 110.7697 105.6231 109.4345 109.1862 106.81 126.8885 105.7749 127.3275 110.0816 126.2263 123.6892 120.4075 120.5988 118.9828 121.3775 119.3653 119.2399 120.8966 119.0582 120.0452 121.0169 119.4194 119.5632 120.2694 119.8649 119.8614 120.508 119.74 119.7519 122.8778 121.1752 115.947 118.6901 121.9406 119.3693 118.5534 122.0257 119.421 119.1255 119.015 121.8595 120.2927 119.7152 119.9921 120.0523 119.866 120.0809 119.6351 120.1855 120.1788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 10 10 12 12 9 9 9 12 12 12 9 9 10 10 13 13 9 9 35 35 36 36 42 42 43 43 2 2 3 3 4 4 4 5 5 5 4 4 27 27 28 28 9 9 29 29 30 30 4 4 6 6 5 5 12 12 11 11 17 17 11 11 16 16 10 10 19 19 10 10 18 18 14 14 31 31 14 14 32 32 15 15 33 33 15 15 34 34 16 16 37 37 17 17 38 38 18 18 39 39 19 19 40 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 13 13 12 12 12 12 20 20 20 20 23 23 23 23 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 13 13 13 13 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 5 11 5 11 15 27 28 15 27 28 6 13 6 13 4 11 12 20 4 13 4 13 1 13 1 13 21 22 21 22 14 29 30 14 29 30 18 19 18 19 18 19 16 17 16 17 16 17 5 20 5 20 1 7 1 7 21 31 21 31 22 32 22 32 24 33 24 33 25 34 25 34 23 37 23 37 23 38 23 38 26 39 26 39 26 40 26 40 8 22 8 22 8 21 8 21 25 41 25 41 24 41 24 179.8203 -0.1948 -0.9532 179.0318 74.421 -48.7387 -162.9894 -104.6592 132.1811 17.9304 179.8154 0.8506 -0.9586 -179.9235 0.6263 -179.3582 -0.0738 179.33 -179.0754 -0.3282 11.6742 -169.5787 179.7304 -0.1906 -0.2374 179.8415 0.1429 -179.854 -179.8234 0.1797 69.2996 -55.1514 -170.4428 -110.7178 124.8312 9.5398 30.4404 -151.0841 153.0626 -28.4619 -90.8724 87.6031 44.0154 -137.2005 169.1695 -12.0464 -74.2483 104.5359 -0.5021 -179.9241 -179.4609 1.1172 179.7911 -0.2864 -0.8819 179.0406 178.5299 -1.4178 -0.2738 179.7786 -178.5024 1.2091 0.2988 -179.9896 178.0853 -2.6659 -0.3921 178.8567 -177.9022 2.0322 0.6063 -179.4594 0.203 -179.7079 -179.8499 0.2392 -0.2516 179.7603 -179.9628 0.0492 -0.0431 179.8563 -179.292 0.6075 -0.3844 179.9352 179.6812 0.0009 179.8463 -0.1568 -0.2405 179.7564 -179.8226 0.1805 0.1657 -179.8311 0.2691 179.9841 -179.6301 0.085 -0.0563 -179.7713 179.6234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.22429999999974 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0.04773 0.22817 0.50711 0.23987 0.50677 0.26602 0.50510 0.24337 0.49694 0.23390 0.51184 0.21372 0.51748 0.23049 0.51362 0.20754 0.52096 0.23840 0.47133 0.17227 0.50381 0.20618 0.50635 0.20851 0.50700 0.20875 0.51802 0.24537 0.51896 0.24655 0.51840 0.24404 0.49313 0.17376 0.49554 0.18023 3.9314 2.1239 1.0592 4.5923 -181.3426 -153.3057 -144.5056 21.6375 -13.0676 1.7295 -21.6246 6.4123 15.2124 21.6375 -13.0676 1.7295 189.4943 23.1740 26.8716 -14.8196 -44.1095 91.0571 6.2076 -69.9905 78.6846 -14.8618 -9285.7847 -5368.1221 -984.9602 1332.5012 -727.7639 1080.6313 172.2394 -365.1275 421.3581 -2513.8320 -1710.2109 -915.9642 373.2373 -102.4577 186.0369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.22429999999974 AuxInfo=1/0/N:26,24,25,18,19,16,17,21,22,11,10,14,15,23,9,13,12,20,6,7,5,4,8,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1,25.1,26.1/rA:43O1O1O1NN2NNNC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s4;s9;s4s6;s5s12;s11;s10;s14;s14;s15;s15;s1s7s13;s16;s17;s8s21s22;s18;s19;s24s25;s10;s10;s11;s11;s16;s17;s18;s19;s6;s6;s21;s22;s24;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.309835 0.000000 11.242725 2.281351 0.000000 4.255453 7.426900 7.687823 0.000000 3.713053 7.823984 8.411935 2.276783 0.000000 2.818336 9.073218 9.616135 2.477883 3.644085 0.000000 2.344820 9.929375 10.920724 4.624307 2.898172 4.420688 0.000000 10.203020 1.291810 1.292537 6.902071 7.459663 8.761701 9.832887 0.000000 4.580573 7.137505 7.447446 1.424930 1.339734 3.607909 4.192910 6.608791 0.000000 5.457767 7.239185 7.172388 1.469248 3.690693 3.096835 6.076018 6.573761 2.583806 0.000000 6.060938 6.534921 6.535288 2.575410 2.532033 4.994671 5.406280 5.827688 1.501925 3.121849 0.000000 2.910619 8.307306 8.825801 1.398406 2.313543 1.371693 3.732733 7.943123 2.270518 2.560907 3.713655 0.000000 2.395620 8.510040 9.206420 2.241231 1.410842 2.494885 2.406951 8.229059 2.200461 3.675154 3.667219 1.412065 0.000000 6.908101 5.035474 5.035332 3.274055 3.569806 5.638427 6.351866 4.297401 2.552760 3.437402 1.530520 4.476046 4.587957 0.000000 6.328842 8.234100 7.794783 2.520474 4.464455 4.013623 6.883249 7.393067 3.328482 1.530190 3.524885 3.548861 4.567341 4.098060 0.000000 6.728521 4.185055 4.806370 3.700101 3.705122 5.724162 6.132755 3.780725 3.038475 4.060541 2.561746 4.623712 4.599445 1.420820 5.080682 0.000000 8.178556 4.804350 4.183615 4.237302 4.896982 6.611354 7.733120 3.779136 3.754589 3.936614 2.563134 5.563276 5.866699 1.419592 4.278210 2.447165 0.000000 6.044559 9.460809 9.068881 2.952605 4.472970 4.052111 6.580695 8.633723 3.609014 2.570093 3.982923 3.630242 4.478410 4.955461 1.416564 5.977211 5.289859 0.000000 7.720861 8.168022 7.358847 3.771287 5.678926 5.305360 8.236551 7.189871 4.434640 2.544759 4.233641 4.897397 5.914725 4.479079 1.416973 5.567756 4.191148 2.444462 0.000000 1.289533 9.569767 10.464711 3.649561 2.559615 3.055615 1.379718 9.419117 3.616132 5.028828 5.031054 2.531339 1.458895 5.942254 5.893670 5.791631 7.266951 5.644645 7.275754 0.000000 7.851189 2.778835 3.654762 4.874246 5.071474 6.741821 7.345148 2.496779 4.400991 4.977397 3.860196 5.782402 5.862826 2.459986 6.020311 1.407029 2.831390 7.080027 6.278263 6.995914 0.000000 9.136966 3.651656 2.775565 5.299458 6.007407 7.518220 8.739083 2.493880 4.929436 4.878171 3.863569 6.566615 6.912492 2.461979 5.356401 2.834253 1.408871 6.507103 5.087602 8.271153 2.469206 0.000000 8.971405 2.380188 2.380575 5.543981 6.056109 7.555669 8.548702 1.482175 5.166048 5.311990 4.345536 6.638770 6.888419 2.815227 6.118108 2.426301 2.424672 7.289320 6.051281 8.131861 1.413418 1.411681 0.000000 7.240528 10.485056 9.849266 4.345404 5.686495 5.351713 7.718657 9.556151 4.848561 3.865562 4.978610 5.005295 5.768677 5.961427 2.453914 7.121934 6.074680 1.413138 2.821081 6.860506 8.188142 7.289256 8.241015 0.000000 8.689850 9.337329 8.304007 4.940380 6.679447 6.353820 9.173190 8.277274 5.493866 3.850501 5.185388 5.989482 6.944816 5.575413 2.457062 6.784925 5.150361 2.826321 1.412981 8.256205 7.508370 6.059346 7.172073 2.444942 0.000000 8.483340 10.435117 9.511354 5.174807 6.686094 6.376470 8.947948 9.402692 5.669843 4.370139 5.510197 6.037436 6.886413 6.235144 2.840538 7.480823 6.020402 2.452165 2.449031 8.079436 8.382531 7.099404 8.195157 1.414218 1.414172 0.000000 6.182063 6.204430 6.073271 2.104111 4.040060 3.945816 6.603447 5.498042 2.822463 1.105096 2.954295 3.316467 4.264304 2.769858 2.169971 3.348676 3.085469 3.430317 2.665705 5.657442 4.075070 3.862038 4.275574 4.598960 4.062757 4.855250 0.000000 5.351020 7.598982 7.640857 2.091601 4.342822 2.682092 6.369531 7.034603 3.431564 1.107711 4.164114 2.660213 3.989545 4.360659 2.174660 4.760528 4.837535 3.096904 3.046802 5.176208 5.535624 5.604611 5.900015 4.348965 4.313860 4.844065 1.764977 0.000000 6.606184 7.145089 6.810945 2.870572 3.273243 5.282923 6.108370 6.286728 2.158553 3.054580 1.106678 4.107926 4.266925 2.166650 2.955293 3.457767 2.638071 3.327143 3.499431 5.652570 4.622533 4.043085 4.831010 4.116132 4.261338 4.532164 2.989722 4.160722 0.000000 6.296750 6.911999 7.002815 3.423539 2.591917 5.691344 5.227239 6.264516 2.091489 4.174473 1.106198 4.341951 3.942048 2.163095 4.501473 2.954119 3.173697 4.744478 5.214638 5.137836 4.244868 4.404046 4.811256 5.629079 6.034879 6.221712 4.052803 5.198264 1.776651 0.000000 5.893294 4.850133 5.780853 3.515884 3.053442 5.273456 5.182999 4.667057 2.765343 4.230353 2.751712 4.147993 3.885423 2.175126 5.376028 1.095594 3.436805 6.110677 6.097414 4.929209 2.173406 3.929797 3.424484 7.343753 7.335456 7.890088 3.746569 4.849510 3.805360 2.973908 0.000000 8.553789 5.775872 4.842542 4.470828 5.250552 6.878158 8.142646 4.661519 4.041003 4.024837 2.761207 5.853105 6.220553 2.178641 3.956085 3.440264 1.096429 4.867244 3.662247 7.651969 3.927809 2.170566 3.420615 5.432474 4.390403 5.231307 3.328538 4.989600 2.379806 3.356708 4.340654 0.000000 5.075252 9.730823 9.574143 2.634427 3.837369 3.390295 5.633699 9.008309 3.261692 2.782432 3.978240 2.949961 3.664193 5.125630 2.180442 5.999097 5.726287 1.096069 3.439275 4.699655 7.209079 6.983906 7.619345 2.177322 3.922318 3.443367 3.774652 3.232724 3.543357 4.617930 5.934387 5.443845 0.000000 8.170943 7.361132 6.461213 4.090143 6.043750 5.683853 8.682592 6.368264 4.740895 2.738770 4.420422 5.282361 6.322686 4.280793 2.180913 5.255385 3.783778 3.440062 1.097826 7.717536 5.740837 4.421956 5.359253 3.918893 2.177451 3.442017 2.440107 3.141532 3.834121 5.451776 5.912780 3.378798 4.347809 0.000000 2.035814 9.754845 10.452052 3.333749 3.987821 1.030831 4.028165 9.534800 4.261531 4.110148 5.724837 2.013799 2.638798 6.424419 4.990667 6.396234 7.489144 4.879179 6.307473 2.660065 7.423443 8.393492 8.344125 6.118564 7.308629 7.230845 4.934148 3.701267 6.086118 6.298324 5.806817 7.793073 4.085782 6.712517 0.000000 3.758034 9.230049 9.610939 2.799586 4.420700 1.015787 5.424221 8.853567 4.127451 2.912396 5.369730 2.114503 3.412722 5.920063 3.687617 6.110163 6.715715 3.817225 4.856573 4.061819 7.035745 7.574130 7.698863 5.040809 5.866951 5.947326 3.802005 2.218234 5.505374 6.188965 5.814739 6.904951 3.354738 5.218392 1.789744 0.000000 8.025078 2.433086 3.975944 5.525693 5.567566 7.125175 7.514732 2.692806 5.092835 5.729023 4.751381 6.245835 6.246072 3.461255 6.901752 2.191449 3.924260 7.950976 7.227345 7.224630 1.093236 3.448399 2.169922 9.122626 8.501675 9.373315 4.872546 6.157537 5.601467 5.056530 2.534027 5.020679 7.998817 6.668908 7.709314 7.470958 0.000000 10.134382 3.972279 2.428611 6.173163 7.012761 8.376866 9.787442 2.689689 5.880141 5.575791 4.755288 7.482246 7.907327 3.463146 5.861923 3.927117 2.193991 7.038201 5.335862 9.291801 3.449037 1.093222 2.168909 7.667172 6.145086 7.278628 4.556583 6.264606 4.749240 5.289346 5.022707 2.529707 7.638687 4.576166 9.291449 8.342210 4.332771 0.000000 7.339419 11.442818 10.857566 4.994421 6.049052 5.752931 7.782842 10.532599 5.406939 4.743418 5.628724 5.451408 6.070079 6.766016 3.443960 7.912058 6.974978 2.175374 3.916683 7.000688 9.055051 8.243428 9.181300 1.095619 3.438877 2.179327 5.556069 5.189636 4.796680 6.135845 8.040454 6.325472 2.501981 5.014488 6.386226 5.513214 9.973311 8.648906 0.000000 9.741556 9.511474 8.246130 5.895390 7.642471 7.344259 10.209625 8.388675 6.410058 4.720650 5.950535 6.995947 7.963392 6.152162 3.447322 7.365575 5.494899 3.921920 2.176852 9.300711 7.937595 6.225251 7.415414 3.439478 1.095612 2.180234 4.754226 5.136339 5.016365 6.786233 8.025838 4.669719 5.017903 2.503359 8.317365 6.812149 8.943625 6.116883 4.346756 0.000000 9.411443 11.360289 10.307402 6.242109 7.652463 7.377991 9.847274 10.283251 6.676670 5.465517 6.448763 7.068037 7.872068 7.190475 3.935968 8.479359 6.890350 3.444841 3.442504 9.019771 9.364828 7.942867 9.107176 2.181248 2.181134 1.095431 5.929731 5.916365 5.422283 7.080100 8.911973 6.016401 4.347680 4.347263 8.194478 6.933750 10.377099 8.029621 2.512682 2.513991 0.000000 3.246838 9.489983 10.429791 4.571049 2.498594 4.900456 1.020121 9.356334 3.837612 6.039163 4.849398 3.963864 2.552339 5.811415 6.796411 5.626787 7.193649 6.534730 8.087896 2.078847 6.867603 8.213452 8.051162 7.638312 9.005430 8.809817 6.462187 6.495548 5.594217 4.502670 4.696942 7.600081 5.662030 8.513714 4.692486 5.877900 7.080710 9.259379 7.732715 10.011542 9.696793 0.000000 2.588019 10.752297 11.840696 5.581348 3.915398 5.090961 1.017494 10.723945 5.208258 7.015648 6.418232 4.588235 3.342704 7.347206 7.819919 7.065847 8.736343 7.458282 9.191333 2.078630 8.232964 9.718486 9.475356 8.561370 10.108705 9.830847 7.568281 7.236564 7.115187 6.201670 6.078709 9.157442 6.468737 9.652501 4.530205 6.091816 8.326015 10.774779 8.552859 11.157622 10.706517 1.775413 0.000000 0.2294487 0.1283014 0.0909537 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= 278 278 279 279 279 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 15060 LenP2D= 46898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.62D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 277 277 277 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1193.42547811334 -1193.48748791144 -0.062009798102 -1191.15735713869 2.330130772750 -1193.72856072394 -2.571203585244 -1193.76248260287 -0.033921878930 -1193.82591207553 -0.063429472658 -1193.93708430257 -0.111172227048 -1193.95437210855 -0.017287805974 -1193.96540181197 -0.011029703418 -1193.96826282791 -0.002861015942 -1193.96847081012 -0.000207982209 -1193.96848010205 -0.000009291932 -1193.96845532343 0.000024778622 -1193.96845628561 -0.000000962178 -1193.96845517242 0.000001113180 -1193.96846499014 -0.000009817710 -1193.96846533521 -0.000000345072 -1193.96846542262 -0.000000087413 -1193.96846542571 -0.000000003095 -1193.96846542577 -0.000000000052 -1193.96846542578 -0.000000000018 -1193.96846543 21 1.189456806152e+03 -7.182607354436e+03 2.600088624798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 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. 1.54673344e+00 8.35606472e-01 4.16736685e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037365586 -0.034906467 -0.050904774 -0.060916502 -0.073147294 -0.017624233 -0.011955418 0.092760270 -0.023263479 -0.001584095 -0.011157854 0.007741243 -0.000993868 0.003371753 0.002977289 -0.007732700 -0.006046233 0.004551138 -0.003895760 0.009895670 0.001775401 0.059058805 -0.015529143 0.032982653 0.008825787 -0.009686195 -0.006215656 -0.008468777 -0.001048641 -0.006827244 0.008661222 0.006153559 0.017179224 0.000335624 -0.002435521 0.001121632 0.001019961 0.002829234 -0.001073423 0.005418474 0.004680904 0.002666348 -0.008967988 -0.001425359 -0.005054211 0.001802244 -0.007761704 0.002339049 0.001091477 0.002080784 0.000597683 0.004019908 -0.009407723 -0.000217538 -0.002865181 0.002175708 -0.000874367 -0.028195954 0.024685577 0.041326802 -0.013021089 -0.006547711 -0.005346165 -0.008297438 0.013232086 -0.006303823 0.009439418 -0.002586889 0.005385564 0.009274420 -0.004697136 0.001725174 -0.001485057 0.011314337 0.001681214 0.007143190 0.007776331 0.003442878 0.007852963 -0.003593465 0.000907371 -0.002348710 -0.001911101 0.007126936 -0.005907528 -0.002317603 -0.001773982 0.003459891 -0.003519861 -0.009409529 0.001089422 -0.000332292 0.000162628 0.002955806 0.001911878 0.001422370 -0.000446086 -0.002295673 -0.000684893 -0.005643837 0.001032353 -0.001750326 -0.000589169 0.002986260 0.006984643 0.000535980 0.007199257 -0.010934707 0.000331785 0.002148320 -0.000117265 -0.000994076 -0.001755507 -0.000319876 0.003599601 -0.001147542 0.000623230 -0.000809712 0.004436317 0.000769114 0.003049104 0.002926502 0.001415900 -0.005375052 0.009968051 0.004401693 0.004163333 -0.010308235 -0.002611686 0.092760270 0.016539959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1193.99376766727 -1193.99384981938 -0.000082152102 -1193.99384970495 0.000000114424 -1193.99400064619 -0.000150941235 -1193.99395956827 0.000041077915 -1193.99400786154 -0.000048293264 -1193.99400621754 0.000001643996 -1193.99400798052 -0.000001762984 -1193.99400830857 -0.000000328044 -1193.99400830902 -0.000000000448 -1193.99400830918 -0.000000000166 -1193.99400830920 -0.000000000017 -1193.99400831 12 1.188386992442e+03 -7.144522718622e+03 2.581733358999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801952 -18.801759 -18.722827 -14.212719 -14.070998 -14.021806 -14.007483 -13.999791 -9.996735 -9.991647 -9.980169 -9.973996 -9.970017 -9.953634 -9.944929 -9.943205 -9.941308 -9.939334 -9.935526 -9.933279 -9.928316 -9.927701 -9.926641 -9.925733 -9.925543 -9.919057 -1.110783 -0.956356 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0.213277 0.215729 0.223921 0.232495 0.248979 0.253442 0.255949 0.263690 0.264855 0.267450 0.279329 0.281639 0.284474 0.291552 0.301207 0.301449 0.309370 0.311107 0.316167 0.321103 0.323877 0.326063 0.334809 0.336504 0.341162 0.344090 0.349243 0.356057 0.359003 0.367218 0.369215 0.372370 0.374762 0.377974 0.384668 0.388683 0.394889 0.398862 0.406612 0.409743 0.412204 0.413907 0.415939 0.430683 0.445356 0.449684 0.452826 0.457595 0.465794 0.470421 0.480981 0.487008 0.497744 0.500512 0.512194 0.518332 0.521705 0.524700 0.534460 0.535526 0.540043 0.546292 0.559206 0.567045 0.574232 0.587406 0.593020 0.602114 0.608168 0.620870 0.636684 0.639854 0.644104 0.657102 0.669138 0.674869 0.678707 0.682606 0.696958 0.710610 0.720655 0.732719 0.735774 0.745217 0.766711 0.785433 0.794418 0.815948 0.827724 0.846488 0.853302 0.871664 0.880482 0.888372 0.890836 0.901539 0.903774 0.926969 0.929052 0.939252 0.943158 0.963647 0.972795 0.980113 0.995050 1.005021 1.016506 1.024684 1.034771 1.049441 1.065775 1.085177 1.086885 1.107374 1.123265 1.132193 1.153077 1.174444 1.189664 1.194471 1.210786 1.239297 1.262755 1.307590 1.326170 1.354532 1.368198 1.373784 1.419055 1.437124 1.451195 1.493398 1.504499 1.541687 1.586626 1.695767 1.739992 22.261672 22.290103 22.380580 22.504770 22.514695 22.527286 22.536471 22.548024 22.564929 22.595514 22.606338 22.639104 22.662203 22.666098 22.691287 22.706053 22.748211 22.758497 31.341537 31.461327 31.481768 31.518306 31.581453 41.446548 41.551812 41.567752 29.116808 29.116921 29.118503 22.046845 22.044579 22.046190 22.045884 22.046581 15.957505 15.955737 15.954611 15.956827 15.955234 15.955566 15.954151 15.954161 15.955504 15.954404 15.954088 15.955114 15.954892 15.955859 15.955696 15.956067 15.954825 15.952167 2.495881 1.800850 2.818811 2.434816 1.923807 1.923307 1.573389 2.106572 1.596244 1.688972 1.681823 1.676906 1.676072 1.608260 1.842711 1.713090 1.913783 1.653787 1.538566 1.446577 1.524432 1.649493 1.505630 1.627743 1.432357 2.096766 1.163190 1.430966 1.702747 1.585159 1.502254 1.635874 1.751071 1.376207 1.919456 1.334320 1.391034 1.298116 1.282615 1.309852 1.367374 1.219227 1.406526 1.393259 1.370286 1.496065 1.182763 1.448082 2.017419 1.208548 1.455694 1.438680 1.372011 1.462418 2.211457 1.401460 2.301315 1.433225 1.404523 1.205316 2.555968 1.674141 1.741770 2.003653 2.383524 1.630567 2.438346 1.382924 1.411945 1.374647 1.821492 2.047961 1.947590 1.348161 2.415751 1.700957 1.726773 1.516667 1.233804 1.547592 1.979561 1.634904 1.644969 1.358251 1.422543 1.517251 1.215082 1.531997 1.264178 1.347411 1.313694 1.333502 1.317948 1.589396 1.634515 1.737500 1.828006 1.513753 1.804579 1.287149 2.021615 1.549041 1.744392 1.580251 1.677793 1.465525 2.057745 1.262000 1.575175 1.423972 1.542458 1.650718 1.461422 1.554716 1.495344 1.595558 1.617515 1.429752 1.797557 1.635416 1.844292 1.813480 1.781451 1.503240 1.551355 1.489892 1.693166 1.855104 1.953005 1.718852 1.908009 1.961243 1.604932 1.758162 2.185246 1.897170 1.683929 1.731149 1.977534 1.775860 1.687368 1.735013 2.144049 2.396202 2.208556 2.082765 2.261002 2.000770 1.880239 2.026547 2.190281 2.172620 1.856135 2.155250 1.860930 2.329569 2.127290 2.222880 2.621387 2.124435 2.363280 2.510666 2.065587 2.412311 2.064887 2.439594 2.298344 2.092314 2.419461 2.437582 2.134274 2.588478 3.038929 2.899984 2.144347 2.233462 2.158707 2.552473 2.272407 2.239329 2.468826 2.323720 2.300301 2.656961 2.372587 2.358388 2.299407 2.324907 2.505292 2.367286 2.500810 2.610669 2.385328 2.468446 2.726162 2.641559 2.697835 2.770721 2.897062 2.704127 2.806988 2.819518 2.880622 2.840377 2.772844 2.995257 2.945580 2.926109 3.054309 2.967311 2.963623 2.992192 3.019068 3.017838 2.945071 2.850216 2.827936 2.908415 3.023078 2.801086 2.661584 2.650968 2.629970 2.647336 2.622371 2.852767 2.727113 2.775259 2.998449 2.908527 3.371345 3.312241 3.004279 3.234073 3.478060 3.169403 2.983659 3.770436 4.798449 4.166690 5.138575 5.359760 57.409267 57.408448 57.409069 57.411743 57.410116 57.409079 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13249 0.85928 0.96433 0.87066 1.05700 1.21597 1.11088 0.36988 0.41073 0.35082 1.13276 0.85882 0.99140 0.93076 1.09388 1.11529 1.07621 0.32302 0.31564 0.37026 1.13276 0.85883 0.99104 0.93050 1.29763 0.88823 1.10006 0.43408 0.19418 0.38380 1.15918 0.83097 0.82257 0.73136 1.09861 0.97793 1.01301 0.34092 0.10316 0.16036 1.15978 0.83028 0.88230 0.77436 0.91926 0.92445 1.07205 0.26179 -0.02541 0.30014 1.15902 0.83137 0.81448 0.74726 1.12468 1.02028 1.01626 0.42723 0.24735 0.26372 1.15911 0.83132 0.82449 0.72925 1.13196 1.00399 1.01104 0.44975 0.22561 0.25810 1.15967 0.83046 0.89521 0.64558 0.99097 0.94650 0.96968 0.19377 0.05737 0.28423 1.17433 0.81413 0.76315 0.31521 0.85965 0.90472 0.79544 0.15004 -0.04348 0.06143 1.17425 0.81414 0.72683 0.72418 0.94974 0.83774 0.87552 0.19275 0.13198 0.13650 1.17417 0.81412 0.71783 0.72549 0.88193 0.91175 0.92166 0.12364 0.18782 0.19216 1.17433 0.81410 0.76680 0.22486 0.83940 0.83653 0.89296 0.12592 0.02357 0.03262 1.17415 0.81411 0.74492 0.38461 0.89940 0.89909 0.85570 0.20867 -0.00802 0.14162 1.17446 0.81393 0.76089 0.41061 0.86760 0.92098 0.77001 -0.08418 -0.28345 0.13830 1.17441 0.81402 0.75702 0.37653 0.86546 0.90146 0.81547 -0.09522 -0.17818 0.09786 1.17437 0.81400 0.75061 0.58202 0.87761 0.95214 0.78818 0.03930 0.19008 0.18624 1.17438 0.81403 0.74996 0.57691 0.89782 0.92320 0.79586 0.15648 0.10760 0.21877 1.17438 0.81404 0.75085 0.56183 0.86748 0.94057 0.80784 0.07897 0.19032 0.18915 1.17438 0.81407 0.75050 0.55871 0.89472 0.90846 0.81218 0.20295 0.06060 0.23579 1.17453 0.81398 0.78841 0.22788 0.77230 0.89945 0.82052 0.12678 0.15853 0.04854 1.17439 0.81402 0.75498 0.57124 0.91205 0.91981 0.78086 0.15520 0.07690 0.19325 1.17438 0.81402 0.75450 0.56713 0.87724 0.95715 0.77855 0.09727 0.15003 0.19399 1.17440 0.81399 0.76743 0.37594 0.80066 0.94209 0.83053 -0.02411 -0.21012 0.16210 1.17442 0.81412 0.75608 0.53080 0.88868 0.90911 0.80365 0.16728 -0.03154 0.21844 1.17442 0.81414 0.75605 0.52648 0.87019 0.93455 0.79767 0.02639 0.15063 0.17312 1.17442 0.81416 0.75610 0.53692 0.88181 0.92099 0.79864 0.11333 0.06201 0.17974 0.51086 0.22564 0.51099 0.26264 0.50851 0.24273 0.50293 0.22955 0.51123 0.21896 0.51356 0.23684 0.51428 0.22752 0.51498 0.25095 0.46224 0.15859 0.49362 0.19863 0.50640 0.20584 0.50680 0.20584 0.51517 0.25040 0.51549 0.25084 0.51513 0.24952 0.48502 0.17391 0.48959 0.18377 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.342039 -0.208029 -0.211113 -0.238069 -0.099000 -0.651654 -0.624619 0.026564 0.205370 -0.563608 -0.650567 0.268903 -0.114246 0.510852 0.471183 -0.354564 -0.414999 -0.375430 -0.412373 0.169079 -0.352678 -0.364259 0.367088 -0.231046 -0.223665 -0.238125 0.263500 0.226372 0.248757 0.267514 0.269815 0.249600 0.258202 0.234073 0.379177 0.307747 0.287763 0.287364 0.234434 0.233674 0.235345 0.341064 0.326640 0.00000 2.03503307e+00 1.05487032e+00 4.89193312e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1725 2.6812 1.2434 5.9574 -180.6799 -158.7885 -144.8769 26.6648 -13.4542 -2.2374 -19.2314 2.6599 16.5715 26.6648 -13.4542 -2.2374 201.2898 38.6199 25.9751 -9.7752 -56.9777 86.7036 12.8533 -55.3940 77.5933 -21.7106 -9177.5336 -5874.4250 -1038.0519 1514.1688 -646.5358 1315.7928 82.2602 -314.4370 435.8780 -2609.0775 -1613.5351 -1007.2701 403.6628 -113.6070 225.4010 0 -1193.9940083 6.997E-9 3.491E-5 -14.2981065,1.9775855,12.320521,19.8246572,-10.0028669,-1.6634483 C01 [X(C18H17N5O3)] 2.0350331 1.0548703 0.4891933 @ 0.000029094 -0.000006217 -0.000030634 -0.000001687 -0.000019398 -0.000001024 0.000004544 0.000001157 0.000000994 0.000030665 0.000011256 -0.000038294 0.000031725 -0.000006497 -0.000054093 -0.000016624 -0.000011513 -0.000003615 0.000030957 -0.000055676 0.000018391 -0.000125825 0.000044702 -0.000039345 -0.000022866 0.000005068 0.000063571 -0.000029034 -0.000024010 0.000009183 0.000023333 0.000008543 0.000006080 0.000012568 0.000017227 0.000000345 -0.000009124 -0.000008042 0.000003517 -0.000030000 0.000001222 -0.000016061 0.000000954 0.000011303 -0.000005328 0.000034827 0.000009819 0.000014716 0.000021692 -0.000034906 0.000026055 0.000014687 0.000011946 0.000003938 0.000002272 0.000002960 0.000008545 -0.000040998 0.000009239 0.000047403 -0.000094677 0.000017461 -0.000047221 -0.000084566 0.000046588 -0.000045226 0.000237014 -0.000089959 0.000129448 -0.000008491 0.000001546 -0.000012903 -0.000003485 -0.000000384 -0.000007799 -0.000007802 -0.000005044 -0.000003514 0.000001672 0.000007021 -0.000003159 0.000004072 0.000002032 -0.000002086 -0.000002706 -0.000001423 -0.000015959 -0.000003267 0.000002145 0.000000602 0.000004086 -0.000002725 0.000003980 0.000001972 -0.000001049 0.000001114 -0.000004699 0.000000920 -0.000004849 -0.000005543 -0.000001068 -0.000001236 -0.000000706 0.000008356 0.000009633 0.000000316 0.000003925 0.000011049 0.000007768 -0.000001054 0.000007918 0.000001318 -0.000010852 0.000004902 -0.000000510 0.000004759 -0.000005669 -0.000003438 -0.000001022 -0.000001322 -0.000003708 0.000002655 -0.000004601 0.000002984 0.000034068 -0.000017724 0.000001237 0.000014920 -0.000009720 334.22429999999974 AuxInfo=1/0/N:26,24,25,18,19,16,17,21,22,11,10,14,15,23,9,13,12,20,6,7,5,4,8,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1,25.1,26.1/rA:43O1O1O1NN2NNNC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s4;s9;s4s6;s5s12;s11;s10;s14;s14;s15;s15;s1s7s13;s16;s17;s8s21s22;s18;s19;s24s25;s10;s10;s11;s11;s16;s17;s18;s19;s6;s6;s21;s22;s24;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000275949 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H17N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.22429999999974 0 1 AuxInfo=1/0/N:26,24,25,18,19,16,17,21,22,11,10,14,15,23,9,13,12,20,6,7,5,4,8,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1,25.1,26.1/rA:43O1O1O1NN2NNNC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s4;s9;s4s6;s5s12;s11;s10;s14;s14;s15;s15;s1s7s13;s16;s17;s8s21s22;s18;s19;s24s25;s10;s10;s11;s11;s16;s17;s18;s19;s6;s6;s21;s22;s24;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32423.inp" -scrdir="/scratch/" chk=000275949-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 000275949 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000049 0.083592 0.026346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.677537e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2180.4083258274 294 692 294 92 92 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.22429999999974 AuxInfo=1/0/N:26,24,25,18,19,16,17,21,22,11,10,14,15,23,9,13,12,20,6,7,5,4,8,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1,25.1,26.1/rA:43O1O1O1NN2NNNC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s4;s9;s4s6;s5s12;s11;s10;s14;s14;s15;s15;s1s7s13;s16;s17;s8s21s22;s18;s19;s24s25;s10;s10;s11;s11;s16;s17;s18;s19;s6;s6;s21;s22;s24;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.309836 0.000000 11.242726 2.281351 0.000000 4.255454 7.426901 7.687823 0.000000 3.713053 7.823984 8.411935 2.276782 0.000000 2.818336 9.073219 9.616136 2.477883 3.644085 0.000000 2.344820 9.929375 10.920724 4.624306 2.898172 4.420688 0.000000 10.203021 1.291810 1.292537 6.902071 7.459663 8.761702 9.832888 0.000000 4.580574 7.137505 7.447446 1.424930 1.339734 3.607910 4.192910 6.608791 0.000000 5.457768 7.239185 7.172388 1.469248 3.690693 3.096836 6.076018 6.573762 2.583806 0.000000 6.060938 6.534922 6.535289 2.575409 2.532033 4.994671 5.406280 5.827689 1.501924 3.121848 0.000000 2.910620 8.307306 8.825801 1.398407 2.313544 1.371693 3.732733 7.943123 2.270518 2.560907 3.713655 0.000000 2.395621 8.510041 9.206420 2.241230 1.410842 2.494886 2.406951 8.229059 2.200461 3.675154 3.667218 1.412065 0.000000 6.908102 5.035475 5.035332 3.274055 3.569806 5.638428 6.351866 4.297402 2.552759 3.437402 1.530520 4.476046 4.587957 0.000000 6.328842 8.234100 7.794784 2.520475 4.464455 4.013623 6.883250 7.393067 3.328483 1.530190 3.524885 3.548862 4.567341 4.098061 0.000000 6.728521 4.185056 4.806370 3.700101 3.705122 5.724162 6.132755 3.780726 3.038474 4.060541 2.561746 4.623712 4.599445 1.420820 5.080682 0.000000 8.178557 4.804350 4.183615 4.237303 4.896983 6.611355 7.733121 3.779136 3.754589 3.936615 2.563134 5.563276 5.866700 1.419592 4.278211 2.447166 0.000000 6.044558 9.460809 9.068882 2.952605 4.472969 4.052111 6.580695 8.633723 3.609014 2.570092 3.982922 3.630242 4.478410 4.955461 1.416564 5.977210 5.289859 0.000000 7.720862 8.168023 7.358848 3.771288 5.678927 5.305361 8.236552 7.189871 4.434641 2.544759 4.233641 4.897397 5.914725 4.479079 1.416973 5.567756 4.191148 2.444463 0.000000 1.289533 9.569768 10.464712 3.649561 2.559615 3.055615 1.379719 9.419117 3.616132 5.028829 5.031053 2.531339 1.458895 5.942254 5.893670 5.791631 7.266952 5.644644 7.275754 0.000000 7.851188 2.778835 3.654763 4.874246 5.071473 6.741821 7.345148 2.496779 4.400990 4.977397 3.860196 5.782402 5.862825 2.459986 6.020311 1.407029 2.831390 7.080027 6.278264 6.995914 0.000000 9.136966 3.651656 2.775565 5.299458 6.007407 7.518220 8.739083 2.493880 4.929436 4.878172 3.863569 6.566616 6.912492 2.461980 5.356402 2.834252 1.408871 6.507103 5.087602 8.271153 2.469206 0.000000 8.971406 2.380188 2.380574 5.543981 6.056110 7.555670 8.548703 1.482175 5.166049 5.311991 4.345537 6.638771 6.888420 2.815227 6.118109 2.426302 2.424673 7.289320 6.051281 8.131862 1.413419 1.411680 0.000000 7.240528 10.485057 9.849267 4.345404 5.686495 5.351714 7.718657 9.556151 4.848561 3.865562 4.978610 5.005295 5.768676 5.961427 2.453914 7.121934 6.074680 1.413139 2.821082 6.860506 8.188142 7.289257 8.241016 0.000000 8.689851 9.337329 8.304008 4.940380 6.679446 6.353820 9.173190 8.277273 5.493866 3.850501 5.185388 5.989482 6.944816 5.575412 2.457061 6.784925 5.150361 2.826322 1.412980 8.256205 7.508369 6.059346 7.172073 2.444943 0.000000 8.483340 10.435117 9.511354 5.174807 6.686094 6.376470 8.947948 9.402692 5.669843 4.370138 5.510197 6.037436 6.886412 6.235144 2.840537 7.480823 6.020402 2.452165 2.449031 8.079436 8.382531 7.099404 8.195157 1.414218 1.414172 0.000000 6.182063 6.204431 6.073272 2.104111 4.040060 3.945816 6.603447 5.498042 2.822462 1.105096 2.954294 3.316467 4.264304 2.769858 2.169971 3.348676 3.085469 3.430317 2.665706 5.657441 4.075070 3.862038 4.275575 4.598960 4.062756 4.855250 0.000000 5.351021 7.598982 7.640857 2.091602 4.342822 2.682092 6.369532 7.034602 3.431565 1.107711 4.164114 2.660213 3.989545 4.360659 2.174660 4.760528 4.837535 3.096904 3.046803 5.176208 5.535624 5.604611 5.900016 4.348965 4.313860 4.844064 1.764976 0.000000 6.606184 7.145090 6.810945 2.870572 3.273243 5.282923 6.108369 6.286728 2.158553 3.054580 1.106678 4.107926 4.266924 2.166650 2.955292 3.457767 2.638072 3.327142 3.499431 5.652570 4.622533 4.043085 4.831011 4.116132 4.261338 4.532164 2.989722 4.160722 0.000000 6.296750 6.911999 7.002814 3.423539 2.591917 5.691345 5.227240 6.264516 2.091489 4.174473 1.106198 4.341952 3.942048 2.163094 4.501472 2.954119 3.173697 4.744477 5.214638 5.137836 4.244867 4.404045 4.811256 5.629079 6.034879 6.221711 4.052802 5.198264 1.776650 0.000000 5.893295 4.850133 5.780853 3.515884 3.053442 5.273457 5.182999 4.667057 2.765343 4.230353 2.751712 4.147993 3.885423 2.175125 5.376028 1.095594 3.436806 6.110676 6.097414 4.929209 2.173406 3.929796 3.424485 7.343753 7.335455 7.890088 3.746569 4.849510 3.805360 2.973907 0.000000 8.553789 5.775873 4.842543 4.470828 5.250552 6.878159 8.142646 4.661520 4.041003 4.024837 2.761207 5.853105 6.220553 2.178641 3.956085 3.440264 1.096429 4.867243 3.662247 7.651969 3.927809 2.170567 3.420616 5.432473 4.390402 5.231306 3.328538 4.989599 2.379806 3.356707 4.340654 0.000000 5.075252 9.730823 9.574143 2.634427 3.837369 3.390295 5.633699 9.008309 3.261692 2.782431 3.978239 2.949962 3.664192 5.125630 2.180441 5.999096 5.726287 1.096068 3.439275 4.699655 7.209079 6.983906 7.619345 2.177321 3.922318 3.443367 3.774651 3.232724 3.543357 4.617930 5.934387 5.443844 0.000000 8.170944 7.361132 6.461213 4.090144 6.043750 5.683853 8.682593 6.368264 4.740895 2.738770 4.420421 5.282361 6.322686 4.280793 2.180913 5.255384 3.783778 3.440062 1.097826 7.717536 5.740837 4.421956 5.359254 3.918893 2.177451 3.442017 2.440108 3.141532 3.834121 5.451776 5.912780 3.378798 4.347809 0.000000 2.035815 9.754846 10.452052 3.333749 3.987821 1.030830 4.028165 9.534800 4.261531 4.110148 5.724836 2.013799 2.638798 6.424419 4.990666 6.396234 7.489144 4.879178 6.307473 2.660065 7.423443 8.393492 8.344126 6.118564 7.308628 7.230845 4.934147 3.701267 6.086117 6.298324 5.806817 7.793073 4.085782 6.712517 0.000000 3.758034 9.230049 9.610939 2.799586 4.420700 1.015786 5.424221 8.853567 4.127452 2.912396 5.369730 2.114503 3.412722 5.920063 3.687617 6.110163 6.715716 3.817225 4.856573 4.061819 7.035745 7.574130 7.698863 5.040809 5.866951 5.947326 3.802005 2.218234 5.505373 6.188965 5.814739 6.904950 3.354738 5.218392 1.789744 0.000000 8.025078 2.433086 3.975944 5.525693 5.567566 7.125175 7.514732 2.692806 5.092835 5.729023 4.751381 6.245835 6.246072 3.461255 6.901752 2.191449 3.924260 7.950975 7.227345 7.224630 1.093236 3.448398 2.169922 9.122626 8.501675 9.373315 4.872546 6.157536 5.601467 5.056530 2.534026 5.020679 7.998817 6.668908 7.709314 7.470958 0.000000 10.134383 3.972278 2.428611 6.173163 7.012761 8.376867 9.787442 2.689689 5.880141 5.575791 4.755288 7.482246 7.907326 3.463146 5.861923 3.927117 2.193991 7.038201 5.335862 9.291801 3.449037 1.093222 2.168908 7.667172 6.145085 7.278629 4.556583 6.264605 4.749241 5.289345 5.022706 2.529708 7.638687 4.576165 9.291449 8.342210 4.332771 0.000000 7.339419 11.442819 10.857566 4.994421 6.049052 5.752931 7.782843 10.532599 5.406939 4.743417 5.628724 5.451409 6.070079 6.766016 3.443960 7.912058 6.974978 2.175374 3.916683 7.000688 9.055051 8.243428 9.181301 1.095618 3.438877 2.179327 5.556069 5.189636 4.796679 6.135845 8.040453 6.325472 2.501981 5.014488 6.386225 5.513214 9.973311 8.648906 0.000000 9.741556 9.511474 8.246130 5.895390 7.642470 7.344259 10.209625 8.388675 6.410058 4.720649 5.950535 6.995947 7.963391 6.152162 3.447322 7.365574 5.494898 3.921920 2.176851 9.300711 7.937595 6.225251 7.415414 3.439478 1.095612 2.180234 4.754225 5.136338 5.016364 6.786232 8.025837 4.669718 5.017903 2.503358 8.317364 6.812149 8.943625 6.116883 4.346756 0.000000 9.411444 11.360290 10.307402 6.242110 7.652464 7.377992 9.847275 10.283252 6.676671 5.465517 6.448763 7.068037 7.872068 7.190475 3.935969 8.479359 6.890350 3.444842 3.442504 9.019772 9.364828 7.942868 9.107177 2.181248 2.181134 1.095432 5.929732 5.916365 5.422283 7.080101 8.911974 6.016401 4.347681 4.347263 8.194478 6.933751 10.377099 8.029622 2.512682 2.513991 0.000000 3.246838 9.489984 10.429792 4.571049 2.498595 4.900456 1.020121 9.356335 3.837612 6.039163 4.849398 3.963865 2.552339 5.811416 6.796411 5.626788 7.193650 6.534730 8.087897 2.078848 6.867604 8.213452 8.051163 7.638312 9.005430 8.809817 6.462187 6.495548 5.594217 4.502671 4.696943 7.600081 5.662031 8.513715 4.692486 5.877901 7.080711 9.259379 7.732716 10.011542 9.696794 0.000000 2.588018 10.752298 11.840696 5.581348 3.915398 5.090962 1.017494 10.723945 5.208259 7.015649 6.418232 4.588235 3.342704 7.347207 7.819920 7.065847 8.736344 7.458281 9.191333 2.078630 8.232964 9.718487 9.475358 8.561369 10.108705 9.830848 7.568281 7.236565 7.115187 6.201671 6.078710 9.157442 6.468737 9.652502 4.530206 6.091816 8.326015 10.774779 8.552859 11.157622 10.706517 1.775413 0.000000 C18H17N5O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.22429999999974 AuxInfo=1/0/N:26,24,25,18,19,16,17,21,22,11,10,14,15,23,9,13,12,20,6,7,5,4,8,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1,25.1,26.1/rA:43O1O1O1NN2NNNC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s4;s9;s4s6;s5s12;s11;s10;s14;s14;s15;s15;s1s7s13;s16;s17;s8s21s22;s18;s19;s24s25;s10;s10;s11;s11;s16;s17;s18;s19;s6;s6;s21;s22;s24;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2294487 0.1283014 0.0909537 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= 18145 NPrTT= 94125 LenC2= 15060 LenP2D= 46898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.62D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 277 278 278 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1193.44361295440 -1193.51039270106 -0.066779746652 -1191.24577343391 2.264619267150 -1193.72773282710 -2.481959393190 -1193.72550325121 0.002229575887 -1193.88888612417 -0.163382872962 -1193.90562050870 -0.016734384527 -1193.86210608389 0.043514424809 -1193.97428508680 -0.112179002912 -1193.99281522666 -0.018530139861 -1193.99400753513 -0.001192308463 -1193.99412555441 -0.000118019281 -1193.99413543678 -0.000009882377 -1193.99394363254 0.000191804240 -1193.99391033227 0.000033300276 -1193.99395600368 -0.000045671418 -1193.99395321694 0.000002786745 -1193.99395558643 -0.000002369492 -1193.99395714982 -0.000001563383 -1193.99395734299 -0.000000193176 -1193.99395734542 -0.000000002425 -1193.99395734564 -0.000000000219 -1193.99395734568 -0.000000000045 -1193.99395735 23 1.188387224480e+03 -7.144522998456e+03 2.581733490803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 402653184 MDV= 402474599 LenX= 402474599 LenY= 402387722 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652456 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= 710000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 1.02D+03 1.97D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 6.68D+02 8.45D+00. 129 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 1.48D+00 1.16D-01. 129 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 1.56D-03 4.18D-03. 109 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 2.94D-07 5.07D-05. 19 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 2.93D-11 9.53D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 7.76D-15 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 647 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.958 33.168 270.903 22.240 -9.669 164.611 587.262 93.429 556.815 57.054 -37.306 338.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8155.900S 2018-03-19T20:44:59.000+01:00 -18.80195 -18.80175 -18.72282 -14.21271 -14.07100 -14.02180 -14.00747 -13.99979 -9.99673 -9.99164 -9.98016 -9.97400 -9.97002 -9.95363 -9.94492 -9.94320 -9.94131 -9.93933 -9.93552 -9.93327 -9.92832 -9.92771 -9.92664 -9.92573 -9.92555 -9.91905 -1.11078 -0.95635 -0.95535 -0.92723 -0.85390 -0.82988 -0.82417 -0.81401 -0.79545 -0.76315 -0.72337 -0.71371 -0.71086 -0.69545 -0.66960 -0.65608 -0.62225 -0.58713 -0.58517 -0.57104 -0.56145 -0.54527 -0.54084 -0.52058 -0.50251 -0.49999 -0.48403 -0.47970 -0.47032 -0.46314 -0.46231 -0.45820 -0.44259 -0.43743 -0.42851 -0.42330 -0.42025 -0.41368 -0.40812 -0.40723 -0.39820 -0.39327 -0.38471 -0.38318 -0.37171 -0.35582 -0.34797 -0.34209 -0.34005 -0.33904 -0.33095 -0.32598 -0.32039 -0.29306 -0.27173 -0.26097 -0.25865 -0.25800 -0.24934 -0.24734 -0.24006 -0.23922 -0.23524 -0.21721 -0.20117 -0.17552 -0.14047 -0.07251 -0.06068 -0.06036 -0.05398 -0.03664 -0.02036 0.03716 0.05204 0.06160 0.06927 0.07178 0.07579 0.08158 0.08562 0.08911 0.09040 0.09902 0.10943 0.11201 0.11568 0.11642 0.12614 0.12921 0.13162 0.13396 0.13820 0.14211 0.14886 0.14988 0.15256 0.16132 0.16512 0.18317 0.18392 0.19305 0.19786 0.19996 0.21073 0.21327 0.21572 0.22392 0.23249 0.24898 0.25344 0.25593 0.26369 0.26485 0.26746 0.27933 0.28163 0.28449 0.29155 0.30122 0.30146 0.30937 0.31112 0.31615 0.32110 0.32388 0.32604 0.33481 0.33650 0.34116 0.34408 0.34926 0.35607 0.35901 0.36725 0.36923 0.37235 0.37478 0.37796 0.38466 0.38870 0.39490 0.39888 0.40662 0.40973 0.41222 0.41393 0.41596 0.43071 0.44537 0.44967 0.45282 0.45760 0.46580 0.47044 0.48096 0.48701 0.49774 0.50054 0.51220 0.51832 0.52174 0.52474 0.53446 0.53551 0.54005 0.54628 0.55920 0.56706 0.57423 0.58742 0.59303 0.60212 0.60816 0.62094 0.63674 0.63979 0.64411 0.65711 0.66917 0.67488 0.67872 0.68260 0.69695 0.71062 0.72070 0.73270 0.73579 0.74520 0.76675 0.78542 0.79442 0.81594 0.82770 0.84647 0.85331 0.87169 0.88048 0.88837 0.89083 0.90154 0.90376 0.92695 0.92905 0.93923 0.94315 0.96364 0.97281 0.98010 0.99505 1.00499 1.01653 1.02474 1.03474 1.04944 1.06578 1.08518 1.08686 1.10736 1.12325 1.13219 1.15308 1.17442 1.18966 1.19445 1.21075 1.23928 1.26273 1.30759 1.32616 1.35453 1.36823 1.37377 1.41907 1.43715 1.45123 1.49339 1.50450 1.54167 1.58661 1.69578 1.74000 22.26168 22.29010 22.38059 22.50477 22.51469 22.52729 22.53647 22.54803 22.56493 22.59551 22.60634 22.63910 22.66220 22.66610 22.69129 22.70606 22.74822 22.75849 31.34154 31.46134 31.48177 31.51831 31.58145 41.44655 41.55182 41.56776 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.342087 -0.208019 -0.211123 -0.237829 -0.098927 -0.651613 -0.624623 0.026554 0.204908 -0.563548 -0.650315 0.268838 -0.114187 0.510790 0.471220 -0.354534 -0.414977 -0.375536 -0.412456 0.169142 -0.352825 -0.364233 0.367169 -0.231001 -0.223675 -0.238133 0.263488 0.226390 0.248723 0.267462 0.269790 0.249601 0.258295 0.234099 0.379165 0.307726 0.287804 0.287348 0.234422 0.233674 0.235354 0.341046 0.326635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N N N C C C C C C C C C C C C C C C C C C -0.342087 -0.208019 -0.211123 -0.237829 -0.098927 0.035279 0.043058 0.026554 0.204908 -0.073670 -0.134130 0.268838 -0.114187 0.510790 0.471220 -0.084744 -0.165375 -0.117240 -0.178357 0.169142 -0.065021 -0.076886 0.367169 0.003421 0.009998 -0.002779 0.00000 -1.25225513e+00 1.89363031e+00 -5.83784556e-01 3.21957630e+02 3.31678767e+01 2.70903442e+02 2.22403580e+01 -9.66886642e+00 1.64611042e+02 -7.4931 -6.3885 -0.0002 0.0003 0.0007 1.4470 7.6426 18.2432 22.0522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3386 18.1722 21.9230 29.1346 30.8308 38.8674 68.9021 92.8459 103.8210 132.4488 140.8770 142.8526 169.5231 194.4535 206.7832 240.9047 248.2147 277.9151 304.1694 314.4973 318.3270 341.7025 375.9892 399.0054 402.9138 409.3160 437.6681 456.6315 478.8406 505.5063 521.9609 560.5140 574.7400 603.4022 609.4965 616.4372 621.7150 641.5973 649.6806 663.8085 669.4189 697.0042 703.5818 713.2656 727.8518 736.6185 766.4835 768.5802 772.8426 798.3702 809.4910 831.0091 855.2227 860.1366 862.3764 909.1038 937.2520 953.4074 982.5768 989.6801 991.4656 1001.3497 1001.4400 1006.3973 1026.8615 1041.9711 1060.8780 1086.9632 1092.5774 1108.2806 1132.0579 1162.1945 1174.8815 1179.7781 1190.9643 1197.7679 1200.0131 1220.9721 1230.6600 1245.0633 1267.7275 1287.7181 1302.4024 1316.7127 1339.8262 1352.7652 1366.8060 1386.9987 1401.2686 1419.9399 1432.1902 1442.5802 1445.0912 1467.0279 1479.1840 1484.6573 1490.6666 1500.1507 1543.1036 1581.2793 1594.6619 1595.6396 1606.3314 1615.1273 1616.0308 1639.7623 2987.7989 2990.4983 3042.1033 3048.6054 3114.7016 3128.3497 3133.8216 3138.8806 3143.2551 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