Gaussian 09 GINC-KIMIK2030 CBGUSER 000223925 EM64L-G09RevD.01 2-Dec-2017 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 396.2225999999997 0 1 AuxInfo=1/0/N:29,30,27,28,17,19,18,20,21,23,22,24,13,14,25,26,11,12,15,16,9,10,3,4,5,7,6,8,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:50OOO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s11;s12;s1s3s11;s2s4s12;s13;s14;s13;s14;s17;s18;s19;s20;s9s21s23;s10s22s24;s1;s2;s27;s28;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18512.inp" -scrdir="/scratch/" chk=000223925.chk nprocshared=4 mem=7GB #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 000223925 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 6 7 8 9 10 11 11 11 11 12 12 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 27 27 27 28 28 28 29 29 29 30 30 30 15 27 16 28 15 16 9 10 9 10 25 26 12 13 15 31 14 16 32 17 19 18 20 21 33 22 34 23 35 24 36 25 37 26 38 25 39 26 40 29 41 42 30 43 44 45 46 47 48 49 50 1.3626 1.4695 1.3626 1.4695 1.2076 1.2076 1.2196 1.2196 1.2198 1.2198 1.4809 1.4809 1.5481 1.5129 1.529 1.1297 1.5129 1.529 1.1297 1.4048 1.4036 1.4048 1.4036 1.3933 1.0956 1.3933 1.0956 1.395 1.0914 1.395 1.0914 1.4037 1.0965 1.4037 1.0965 1.4028 1.0965 1.4028 1.0965 1.5124 1.1042 1.1061 1.5124 1.1061 1.1042 1.0988 1.1001 1.0974 1.0988 1.1001 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 16 5 5 7 6 6 8 12 12 12 13 13 15 11 11 11 14 14 16 11 11 17 12 12 18 1 1 3 2 2 4 13 13 21 14 14 22 13 13 23 14 14 24 17 17 25 18 18 26 19 19 25 20 20 26 9 9 21 10 10 22 1 1 1 29 29 41 2 2 2 30 30 43 27 27 27 45 45 46 28 28 28 48 48 49 1 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 27 28 7 25 25 8 26 26 13 15 31 15 31 31 14 16 32 16 32 32 17 19 19 18 20 20 3 11 11 4 12 12 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 25 39 39 26 40 40 21 23 23 22 24 24 29 41 42 41 42 42 30 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 118.3091 118.3089 125.0108 117.5132 117.476 125.0109 117.5131 117.476 111.2477 109.5872 108.6013 109.1813 110.0849 108.079 111.2472 109.5867 108.6017 109.1823 110.0849 108.0787 120.4035 119.404 120.1916 120.4034 119.4042 120.1916 123.9292 108.1351 127.9318 123.9288 108.1353 127.9321 120.1666 120.0181 119.8089 120.1667 120.0175 119.8095 120.0785 120.4131 119.5083 120.0785 120.4138 119.5077 119.1531 120.995 119.8519 119.1531 120.9956 119.8511 119.2099 120.9498 119.8403 119.2099 120.9491 119.841 119.3846 119.415 121.2001 119.3843 119.4154 121.2001 109.5386 108.4654 100.3831 113.0371 113.4869 111.0825 109.5365 100.3837 108.467 113.4872 113.0368 111.0826 111.5374 111.4493 111.3698 107.3304 107.5533 107.3753 111.5378 111.4492 111.3698 107.3301 107.554 107.3746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 27 27 15 15 15 28 28 16 16 16 5 5 7 7 6 6 8 8 13 13 13 15 15 15 31 31 31 12 12 15 15 31 31 12 12 13 13 31 31 11 11 16 16 32 32 11 11 14 14 32 32 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 13 13 33 33 14 14 34 34 13 13 35 35 14 14 36 36 17 17 37 37 18 18 38 38 19 19 39 39 20 20 40 40 1 1 1 41 41 41 42 42 42 2 2 2 43 43 43 44 44 44 1 1 1 1 1 2 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 15 15 27 27 27 16 16 28 28 28 25 25 25 25 26 26 26 26 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 16 16 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 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 3 11 29 41 42 4 12 30 43 44 21 23 21 23 22 24 22 24 14 16 32 14 16 32 14 16 32 17 19 17 19 17 19 1 3 1 3 1 3 18 20 18 20 18 20 2 4 2 4 2 4 21 33 21 33 23 35 23 35 22 34 22 34 24 36 24 36 25 37 25 37 26 38 26 38 25 39 25 39 26 40 26 40 9 23 9 23 10 24 10 24 9 21 9 21 10 22 10 22 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 -2.0816 178.58 -77.3542 46.4446 162.979 -2.0796 178.5813 -77.3739 162.9596 46.4242 -178.6792 1.1454 1.3082 -178.8673 -178.6789 1.1457 1.3081 -178.8672 -51.0242 -171.8575 70.2835 -171.8569 67.3097 -50.5493 70.2836 -50.5498 -168.4088 -71.4545 108.2205 49.6164 -130.7085 168.109 -12.216 -134.4193 46.2766 103.5039 -75.8001 -16.2345 164.4614 -71.4592 108.2153 49.6114 -130.7141 168.104 -12.2214 -134.4141 46.2812 103.5095 -75.7952 -16.2293 164.466 179.6633 -1.2525 -0.0091 179.0751 -179.6307 0.3266 0.0451 -179.9977 179.6631 -1.2523 -0.0089 179.0757 -179.6304 0.3268 0.0449 -179.9979 -0.0646 179.8223 -179.1507 0.7362 -0.0648 179.8223 -179.1513 0.7357 -0.0062 -179.9668 -179.9638 0.0756 -0.0061 -179.9668 -179.9636 0.0756 179.9261 0.1048 0.0379 -179.7834 179.9262 0.1048 0.0379 -179.7835 -179.8906 -0.0693 0.0704 179.8917 -179.8907 -0.0693 0.0705 179.8919 -49.9435 69.999 -170.1154 -171.0157 -51.0732 68.8124 61.3241 -178.7334 -58.8478 -49.962 69.9803 -170.135 61.3053 -178.7524 -58.8677 -171.0345 -51.0922 68.7925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 300 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 19746 LenP2D= 60029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.72D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00338 0.00406 0.00496 0.00582 0.00596 0.00603 0.00622 0.00622 0.00736 0.00819 0.01450 0.01479 0.01641 0.01642 0.02034 0.02039 0.02066 0.02075 0.02081 0.02085 0.02102 0.02103 0.02104 0.02109 0.02118 0.02119 0.02127 0.02127 0.02153 0.02225 0.04106 0.04383 0.04544 0.04679 0.05080 0.05099 0.05239 0.05361 0.05457 0.05546 0.05650 0.05703 0.05868 0.05873 0.06315 0.06365 0.09643 0.09779 0.11581 0.11589 0.13718 0.13734 0.15367 0.15856 0.15952 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16015 0.16026 0.16044 0.17326 0.17514 0.18242 0.18902 0.19816 0.21980 0.22003 0.22223 0.22773 0.22986 0.23958 0.24021 0.24176 0.24543 0.24984 0.24999 0.25000 0.25000 0.25002 0.25006 0.25018 0.25042 0.25078 0.25158 0.25637 0.26698 0.26941 0.29529 0.29640 0.30603 0.30720 0.31083 0.31117 0.31141 0.31313 0.33019 0.33070 0.33150 0.33230 0.33529 0.33657 0.33688 0.33813 0.33949 0.33971 0.34067 0.34070 0.34077 0.34086 0.34173 0.34176 0.34507 0.34589 0.34652 0.34853 0.35835 0.36340 0.41209 0.41329 0.41816 0.41826 0.44972 0.44994 0.45026 0.45157 0.45622 0.45663 0.46621 0.47235 0.51728 0.52419 0.72381 0.95466 0.95511 0.95570 1.00440 1.01120 RFO step: Lambda=-6.90599859D-08. 1 2 0.00172221 0.00000093 0.00000050 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.61152 2.83885 2.61062 2.83940 2.37166 2.37197 2.43964 2.43966 2.44053 2.44054 2.80574 2.80571 2.95837 2.89364 2.89939 2.08330 2.89297 2.90031 2.08286 2.68507 2.67763 2.68493 2.67782 2.65877 2.07133 2.65860 2.07112 2.66173 2.06959 2.66180 2.06965 2.66849 2.06567 2.66867 2.06568 2.66630 2.06553 2.66630 2.06551 2.89139 2.08623 2.08084 2.89172 2.08071 2.08643 2.08454 2.08427 2.08940 2.08452 2.08379 2.08943 2.03889 2.03814 2.16606 2.05894 2.05818 2.16606 2.05897 2.05816 1.93734 1.91924 1.90657 1.91627 1.91203 1.87117 1.94074 1.91757 1.90601 1.91400 1.91193 1.87228 2.10091 2.10016 2.08195 2.10163 2.09959 2.08192 2.17348 1.92771 2.18165 2.17375 1.92929 2.17978 2.10628 2.08966 2.08711 2.10632 2.08934 2.08735 2.10926 2.08701 2.08691 2.10928 2.08711 2.08679 2.07100 2.12808 2.08410 2.07110 2.12805 2.08402 2.06884 2.12846 2.08589 2.06882 2.12845 2.08592 2.07650 2.07765 2.12903 2.07674 2.07750 2.12894 1.92343 1.89158 1.80392 1.94998 1.96150 1.92694 1.92542 1.80297 1.89089 1.96136 1.94990 1.92675 1.93643 1.93565 1.91168 1.89780 1.89138 1.88975 1.93638 1.93503 1.91126 1.89828 1.89163 1.89015 -0.03400 3.13455 -1.50456 0.63419 2.67906 -0.03356 3.13592 -1.47736 2.70598 0.66210 -3.13136 0.00713 0.01028 -3.13442 -3.12810 0.01016 0.01313 -3.13180 -1.11776 3.04319 0.99413 3.04146 0.91922 -1.12983 0.99245 -1.12978 3.10435 -1.19732 1.92453 0.92838 -2.23296 2.97887 -0.18246 -2.62237 0.54634 1.52434 -1.59013 -0.55146 2.61724 -1.18225 1.94822 0.94207 -2.21065 2.99252 -0.16020 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0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00006 0.00000 -0.00005 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00004 0.00000 -0.00005 -0.00006 0.00002 -0.00006 -0.00004 0.00000 0.00004 0.00000 0.00008 -0.00004 -0.00005 0.00007 -0.00004 -0.00003 0.00016 -0.00012 -0.00015 -0.00002 0.00021 -0.00009 0.00015 -0.00013 -0.00009 -0.00005 0.00017 -0.00006 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00006 0.00008 -0.00005 -0.00002 0.00007 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00007 0.00003 0.00004 -0.00005 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00002 0.00003 -0.00007 -0.00003 0.00010 -0.00005 -0.00003 0.00008 0.00015 -0.00005 -0.00009 -0.00011 0.00002 0.00008 0.00024 -0.00020 -0.00006 0.00003 -0.00008 0.00006 0.00010 -0.00010 -0.00007 0.00013 -0.00001 -0.00004 0.00009 -0.00004 -0.00012 0.00014 -0.00001 -0.00007 -0.00004 0.00022 0.00140 0.00133 0.00135 -0.00022 -0.00015 0.00051 0.00047 0.00053 0.00004 0.00005 -0.00012 -0.00010 0.00001 0.00001 0.00000 0.00000 -0.00108 -0.00103 -0.00083 -0.00108 -0.00103 -0.00083 -0.00081 -0.00076 -0.00057 -0.00010 -0.00009 -0.00016 -0.00015 -0.00015 -0.00014 0.00081 0.00108 0.00071 0.00097 0.00052 0.00078 0.00022 0.00019 0.00012 0.00009 0.00012 0.00009 -0.00045 -0.00038 -0.00052 -0.00044 -0.00066 -0.00059 -0.00002 0.00007 -0.00003 0.00006 0.00002 0.00006 0.00003 0.00007 -0.00001 0.00008 0.00002 0.00011 -0.00001 0.00008 -0.00004 0.00005 0.00001 0.00002 -0.00008 -0.00007 0.00000 0.00001 -0.00009 -0.00008 -0.00001 -0.00001 -0.00005 -0.00005 0.00005 0.00002 -0.00005 -0.00008 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00083 -0.00067 -0.00082 -0.00080 -0.00064 -0.00080 -0.00083 -0.00067 -0.00083 -0.00134 -0.00113 -0.00131 -0.00142 -0.00121 -0.00139 -0.00138 -0.00116 -0.00134 0.00008 -0.00004 0.00001 -0.00002 -0.00004 -0.00003 -0.00005 -0.00005 -0.00005 -0.00004 0.00015 0.00015 -0.00015 0.00004 -0.00006 0.00008 0.00001 -0.00003 0.00009 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00006 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00004 0.00000 -0.00005 -0.00006 0.00002 -0.00006 -0.00004 0.00000 0.00004 0.00000 0.00009 -0.00004 -0.00005 0.00007 -0.00004 -0.00003 0.00015 -0.00011 -0.00014 -0.00002 0.00021 -0.00009 0.00014 -0.00013 -0.00008 -0.00005 0.00017 -0.00006 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00006 0.00007 -0.00004 -0.00002 0.00006 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00008 0.00004 0.00004 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00003 0.00003 -0.00007 -0.00004 0.00011 -0.00006 -0.00004 0.00009 0.00016 -0.00004 -0.00009 -0.00010 0.00001 0.00008 0.00024 -0.00020 -0.00005 0.00003 -0.00008 0.00006 0.00010 -0.00010 -0.00009 0.00013 -0.00001 -0.00004 0.00010 -0.00004 -0.00013 0.00015 -0.00001 -0.00007 -0.00004 0.00030 0.00134 0.00128 0.00130 -0.00017 -0.00011 0.00055 0.00051 0.00057 0.00006 0.00008 -0.00015 -0.00014 0.00000 0.00001 -0.00001 0.00000 -0.00118 -0.00113 -0.00093 -0.00118 -0.00112 -0.00093 -0.00092 -0.00087 -0.00067 -0.00009 -0.00009 -0.00015 -0.00015 -0.00015 -0.00015 0.00056 0.00090 0.00046 0.00081 0.00028 0.00062 0.00025 0.00021 0.00015 0.00011 0.00015 0.00011 -0.00058 -0.00053 -0.00064 -0.00058 -0.00078 -0.00072 -0.00002 0.00007 -0.00003 0.00006 0.00002 0.00007 0.00003 0.00007 -0.00002 0.00007 0.00002 0.00011 -0.00001 0.00009 -0.00005 0.00005 0.00001 0.00002 -0.00008 -0.00007 0.00000 0.00001 -0.00009 -0.00008 -0.00001 -0.00001 -0.00005 -0.00005 0.00005 0.00002 -0.00005 -0.00008 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00087 -0.00070 -0.00087 -0.00085 -0.00068 -0.00085 -0.00088 -0.00071 -0.00088 -0.00139 -0.00117 -0.00136 -0.00147 -0.00125 -0.00144 -0.00143 -0.00121 -0.00141 2.61160 2.83880 2.61063 2.83939 2.37162 2.37195 2.43959 2.43961 2.44048 2.44049 2.80589 2.80587 2.95822 2.89368 2.89933 2.08338 2.89298 2.90028 2.08295 2.68504 2.67762 2.68491 2.67781 2.65879 2.07134 2.65861 2.07113 2.66176 2.06958 2.66183 2.06963 2.66843 2.06567 2.66861 2.06568 2.66625 2.06552 2.66625 2.06550 2.89138 2.08623 2.08087 2.89173 2.08076 2.08643 2.08448 2.08421 2.08942 2.08446 2.08375 2.08943 2.03893 2.03813 2.16615 2.05890 2.05814 2.16613 2.05893 2.05812 1.93748 1.91913 1.90644 1.91626 1.91224 1.87108 1.94088 1.91745 1.90593 1.91395 1.91211 1.87222 2.10088 2.10019 2.08195 2.10163 2.09960 2.08190 2.17345 1.92765 2.18173 2.17371 1.92927 2.17984 2.10631 2.08964 2.08710 2.10634 2.08931 2.08735 2.10927 2.08699 2.08693 2.10929 2.08709 2.08680 2.07092 2.12812 2.08414 2.07104 2.12809 2.08404 2.06878 2.12850 2.08591 2.06876 2.12847 2.08595 2.07643 2.07761 2.12914 2.07669 2.07747 2.12903 1.92359 1.89154 1.80382 1.94987 1.96151 1.92702 1.92566 1.80277 1.89084 1.96139 1.94982 1.92681 1.93653 1.93555 1.91159 1.89794 1.89137 1.88971 1.93647 1.93498 1.91114 1.89842 1.89162 1.89008 -0.03404 3.13485 -1.50322 0.63547 2.68036 -0.03373 3.13581 -1.47681 2.70649 0.66267 -3.13129 0.00720 0.01013 -3.13456 -3.12810 0.01017 0.01312 -3.13180 -1.11895 3.04206 0.99320 3.04027 0.91810 -1.13076 0.99153 -1.13065 3.10368 -1.19741 1.92444 0.92823 -2.23311 2.97872 -0.18261 -2.62181 0.54724 1.52481 -1.58933 -0.55118 2.61787 -1.18199 1.94843 0.94222 -2.21054 2.99267 -0.16009 -2.59162 0.57804 1.55336 -1.56016 -0.52186 2.64780 3.12010 -0.03909 -0.00196 3.12204 -3.11762 0.02370 0.00444 -3.13742 3.12795 -0.03390 -0.00259 3.11875 -3.12704 0.01657 0.00351 -3.13607 -0.00220 3.13548 -3.12623 0.01146 -0.00058 3.13558 -3.12194 0.01422 -0.00265 3.13897 3.13921 -0.00236 -0.00122 3.14064 3.13836 -0.00297 -3.14070 0.00408 0.00470 -3.13370 3.14113 0.00296 0.00483 -3.13333 -3.14007 -0.00168 0.00150 3.13990 -3.14023 -0.00207 0.00110 3.13926 -0.97859 1.13270 -3.06587 -3.08260 -0.97131 1.11330 1.02322 3.13451 -1.06406 -0.97448 1.13701 -3.06174 1.02725 3.13873 -1.06002 -3.07898 -0.96750 1.11694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.006791 0.001722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.570383e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 6 7 8 9 10 11 11 11 11 12 12 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 27 27 27 28 28 28 29 29 29 30 30 30 15 27 16 28 15 16 9 10 9 10 25 26 12 13 15 31 14 16 32 17 19 18 20 21 33 22 34 23 35 24 36 25 37 26 38 25 39 26 40 29 41 42 30 43 44 45 46 47 48 49 50 1.382 1.5023 1.3815 1.5025 1.255 1.2552 1.291 1.291 1.2915 1.2915 1.4847 1.4847 1.5655 1.5312 1.5343 1.1024 1.5309 1.5348 1.1022 1.4209 1.4169 1.4208 1.417 1.407 1.0961 1.4069 1.096 1.4085 1.0952 1.4086 1.0952 1.4121 1.0931 1.4122 1.0931 1.4109 1.093 1.4109 1.093 1.5301 1.104 1.1011 1.5302 1.1011 1.1041 1.1031 1.103 1.1057 1.1031 1.1027 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 16 5 5 7 6 6 8 12 12 12 13 13 15 11 11 11 14 14 16 11 11 17 12 12 18 1 1 3 2 2 4 13 13 21 14 14 22 13 13 23 14 14 24 17 17 25 18 18 26 19 19 25 20 20 26 9 9 21 10 10 22 1 1 1 29 29 41 2 2 2 30 30 43 27 27 27 45 45 46 28 28 28 48 48 49 1 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 27 28 7 25 25 8 26 26 13 15 31 15 31 31 14 16 32 16 32 32 17 19 19 18 20 20 3 11 11 4 12 12 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 25 39 39 26 40 40 21 23 23 22 24 24 29 41 42 41 42 42 30 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 116.82 116.7765 124.1063 117.9684 117.9253 124.1059 117.9703 117.9237 111.0012 109.9643 109.2386 109.7944 109.5513 107.21 111.1964 109.8689 109.2062 109.6641 109.5458 107.2739 120.3732 120.3303 119.287 120.4145 120.2975 119.285 124.5312 110.4497 124.9995 124.547 110.5399 124.8922 120.6811 119.7288 119.5823 120.6832 119.7103 119.5964 120.852 119.5769 119.5711 120.8529 119.5828 119.5643 118.6593 121.9301 119.4102 118.665 121.9284 119.4058 118.5357 121.9516 119.5127 118.5345 121.9511 119.5144 118.9749 119.0406 121.9843 118.9885 119.0321 121.979 110.2044 108.3798 103.3569 111.7254 112.3854 110.4055 110.3184 103.3025 108.3401 112.3778 111.7211 110.3946 110.9493 110.9046 109.531 108.7362 108.3679 108.2747 110.9463 110.869 109.5072 108.7634 108.3822 108.2977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 27 27 15 15 15 28 28 16 16 16 5 5 7 7 6 6 8 8 13 13 13 15 15 15 31 31 31 12 12 15 15 31 31 12 12 13 13 31 31 11 11 16 16 32 32 11 11 14 14 32 32 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 13 13 33 33 14 14 34 34 13 13 35 35 14 14 36 36 17 17 37 37 18 18 38 38 19 19 39 39 20 20 40 40 1 1 1 41 41 41 42 42 42 2 2 2 43 43 43 44 44 1 1 1 1 1 2 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 15 15 27 27 27 16 16 28 28 28 25 25 25 25 26 26 26 26 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 16 16 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 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 3 11 29 41 42 4 12 30 43 44 21 23 21 23 22 24 22 24 14 16 32 14 16 32 14 16 32 17 19 17 19 17 19 1 3 1 3 1 3 18 20 18 20 18 20 2 4 2 4 2 4 21 33 21 33 23 35 23 35 22 34 22 34 24 36 24 36 25 37 25 37 26 38 26 38 25 39 25 39 26 40 26 40 9 23 9 23 10 24 10 24 9 21 9 21 10 22 10 22 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 -1.9481 179.5967 -86.205 36.3365 153.4988 -1.9231 179.6752 -84.6464 155.0413 37.9358 -179.4135 0.4083 0.5891 -179.5891 -179.2268 0.5822 0.7521 -179.439 -64.0431 174.3618 56.9597 174.2625 52.6675 -64.7346 56.8633 -64.7317 177.8661 -68.6012 110.2674 53.1924 -127.939 170.6769 -10.4545 -150.2506 31.303 87.3384 -91.108 -31.5965 149.9571 -67.7377 111.6246 53.9767 -126.661 171.459 -9.1787 -148.4556 33.1495 89.0377 -89.3572 -29.8557 151.7493 178.7697 -2.2435 -0.1107 178.8761 -178.628 1.3543 0.2529 -179.7647 179.2191 -1.9469 -0.1497 178.6844 -179.1656 0.9441 0.2039 -179.6864 -0.1267 179.6488 -179.115 0.6605 -0.0332 179.6549 -178.8686 0.8195 -0.1513 179.8499 179.8664 -0.1324 -0.0728 179.944 179.8176 -0.1656 -179.9506 0.2331 0.2681 -179.5481 179.9728 0.1697 0.2767 -179.5264 -179.9114 -0.0952 0.0874 179.9036 -179.9201 -0.1171 0.0635 179.8665 -56.0192 64.9391 -175.6118 -176.5713 -55.613 63.8362 58.6767 179.6349 -60.9159 -55.7538 65.2128 -175.3469 58.9414 179.9079 -60.6518 -176.3304 -55.3638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2225999999997 AuxInfo=1/0/N:29,30,27,28,17,19,18,20,21,23,22,24,13,14,25,26,11,12,15,16,9,10,3,4,5,7,6,8,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:50OOO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s11;s12;s1s3s11;s2s4s12;s13;s14;s13;s14;s17;s18;s19;s20;s9s21s23;s10s22s24;s1;s2;s27;s28;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.568175 0.000000 2.269778 3.757787 0.000000 3.757936 2.269773 4.183971 0.000000 7.679624 9.512888 7.673049 9.099303 0.000000 9.512859 7.679788 9.099292 7.673040 7.448814 0.000000 7.647306 9.193471 7.053662 9.271981 2.163898 7.938868 0.000000 9.193474 7.647408 9.271971 7.053610 7.938990 2.163899 8.852295 0.000000 7.048445 8.748087 6.760651 8.565098 1.219591 7.367654 1.219828 8.033005 0.000000 8.748075 7.048577 8.565087 6.760623 7.367714 1.219591 8.032948 1.219828 7.318775 0.000000 2.343386 3.543813 2.462886 2.983221 6.429766 7.201413 6.433389 7.059221 5.776823 6.497926 0.000000 3.543854 2.343387 2.983199 2.462890 7.201439 6.429776 7.059225 6.433388 6.497941 5.776828 1.548057 0.000000 3.253661 4.780974 3.153582 4.399544 4.947044 6.793376 4.946576 6.882070 4.263944 6.233110 1.512931 2.526460 0.000000 4.780996 3.253732 4.399528 3.153570 6.793417 4.947050 6.882057 4.946574 6.233124 4.263946 2.526454 1.512934 2.910223 0.000000 1.362644 3.723423 1.207557 3.489333 7.221267 8.631584 6.946138 8.568330 6.451805 7.977020 1.528951 2.514188 2.479252 3.858904 0.000000 3.723498 1.362643 3.489281 1.207558 8.631602 7.221313 8.568331 6.946144 7.977030 6.451833 2.514181 1.528952 3.858902 2.479270 3.028262 0.000000 3.951381 5.235294 3.102295 5.391103 4.723554 7.144723 4.128049 7.622415 3.765213 6.805563 2.532492 3.192688 1.404767 3.641926 2.952689 4.621039 0.000000 5.235358 3.951415 5.391108 3.102237 7.144848 4.723554 7.622474 4.128038 6.805655 3.765209 3.192726 2.532501 3.641995 1.404776 4.621072 2.952674 4.668495 0.000000 4.045908 5.822721 4.469991 5.035418 4.130476 6.472947 4.724753 6.343346 3.766828 5.847633 2.518805 3.509269 1.403635 3.409677 3.632889 4.733608 2.434492 3.682630 0.000000 5.822687 4.046049 5.035387 4.470001 6.472904 4.130487 6.343230 4.724754 5.847552 3.766833 3.509218 2.518806 3.409595 1.403630 4.733574 3.632937 3.682464 2.434495 3.882636 0.000000 5.133609 6.549649 4.387837 6.684800 3.575037 7.189721 2.736210 7.856117 2.490669 7.008421 3.812839 4.457206 2.425233 4.600243 4.274195 5.936804 1.393298 5.530042 2.810815 4.347227 0.000000 6.549684 5.133672 6.684795 4.387779 7.189853 3.575041 7.856157 2.736207 7.008507 2.490672 4.457222 3.812840 4.600287 2.425235 5.936819 4.274188 5.530015 1.393289 4.347381 2.810817 6.140862 0.000000 5.208144 7.030869 5.446428 6.401120 2.736961 6.518484 3.574419 6.615766 2.490305 6.077365 3.804405 4.690697 2.424610 4.417973 4.772460 6.026047 2.809224 4.723792 1.394952 4.518420 2.445120 5.096679 0.000000 7.030840 5.208303 6.401102 5.446433 6.518450 2.736963 6.615638 3.574415 6.077284 2.490302 4.690660 3.804414 4.417909 2.424613 6.026024 4.772513 4.723641 2.809226 4.518438 1.394961 5.096526 2.445122 4.905406 0.000000 5.655814 7.332216 5.400786 7.104924 2.312808 6.878684 2.312554 7.377488 1.480889 6.656967 4.295938 5.064592 2.783056 4.916361 5.018547 6.525252 2.411893 5.541436 2.413263 4.714219 1.403721 5.939393 1.402845 5.172014 0.000000 7.332215 5.655937 7.104912 5.400764 6.878739 2.312807 7.377441 2.312553 6.656970 1.480888 5.064580 4.295944 4.916350 2.783058 6.525247 5.018575 5.541345 2.411895 4.714307 2.413265 5.939314 1.403731 5.172096 1.402837 5.760468 0.000000 1.469523 5.385193 2.749397 4.796755 8.723646 10.936824 8.531233 10.651052 8.046740 10.193186 3.737917 4.796225 4.557070 6.142983 2.432184 4.790844 4.994823 6.651178 5.385202 7.136784 6.105637 7.988088 6.431476 8.399425 6.735241 8.763223 0.000000 5.385220 1.469524 4.796622 2.749385 10.936848 8.723819 10.651051 8.531323 10.193196 8.046871 4.796191 3.737918 6.142963 4.557127 4.790785 2.432182 6.651126 4.994831 7.136809 5.385342 7.988059 6.105678 8.399446 6.431638 8.763223 6.735358 5.970293 0.000000 2.435842 4.941528 3.178715 4.543864 10.014057 11.409411 9.750784 11.086169 9.294677 10.641396 4.386470 5.046079 5.506279 6.478928 3.097481 4.613878 5.953547 6.973279 6.448081 7.529898 7.191694 8.358278 7.609190 8.831134 7.924964 9.185100 1.512368 5.177613 0.000000 4.941666 2.435811 4.543679 3.179000 11.409441 10.014268 11.086131 9.751000 10.641394 9.294888 5.046136 4.386536 6.478956 5.506410 4.613861 3.097625 6.973223 5.953715 7.529989 6.448214 8.358231 7.191882 8.831197 7.609362 9.185103 7.925159 5.177688 1.512369 4.107221 0.000000 2.338078 3.934062 3.302329 2.653916 6.723422 7.356429 7.055047 6.877192 6.250334 6.504310 1.129678 2.188224 2.176924 2.855046 2.164689 2.668783 3.454117 2.998935 2.606358 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5.546251 8.066956 6.863619 8.965524 7.048753 10.049209 1.810790 0.000000 6.849224 2.057019 5.364810 3.776009 11.579830 8.543604 11.088482 8.509760 10.715880 7.936806 5.725982 4.427912 6.921884 4.931460 5.801732 3.274407 7.220415 5.411693 7.994654 5.487044 8.485665 6.319159 9.159327 6.386675 9.355347 6.742091 7.445444 1.101066 6.993855 2.199290 6.080043 4.383373 6.651184 5.380568 8.064761 5.526812 8.941748 6.941115 10.037179 7.050957 7.457808 8.493311 0.000000 5.934424 2.126187 5.023957 2.478671 11.336959 8.536090 11.139913 8.051285 10.590600 7.694383 5.077766 4.058000 6.481248 4.585372 5.151991 2.587085 7.096087 4.682069 7.413986 5.541907 8.444452 5.690121 8.716438 6.424075 9.150567 6.468254 6.560197 1.104093 5.941287 2.193441 5.132850 4.439119 6.692646 4.311769 7.273273 5.857116 9.077409 6.126912 9.514823 7.291348 6.822947 7.531324 1.810705 0.000000 2.719379 5.928003 4.052598 4.134399 10.176613 11.453365 10.226481 10.661384 9.570249 10.443586 4.649480 5.517929 5.769217 6.674822 3.620548 4.964624 6.515556 6.701194 6.436891 7.974702 7.715525 7.997309 7.651683 9.101014 8.201190 9.088057 2.182840 6.090231 1.103090 5.552712 4.350297 6.083771 6.355320 5.879612 6.218566 8.227866 8.432241 8.302194 8.330406 10.099393 3.108965 2.549662 7.186362 5.900946 0.000000 2.790001 4.836558 2.914478 3.662210 10.233801 11.237560 9.919999 10.736446 9.437222 10.341215 4.334194 4.869879 5.528505 6.245654 3.044427 4.187170 5.986339 6.587618 6.532119 7.426979 7.276755 7.974389 7.738296 8.688062 8.041546 8.904126 2.182171 4.938980 1.102950 4.137590 4.430928 5.173261 5.543627 5.938717 6.551681 7.492403 7.847047 8.463772 8.587282 9.616060 2.521747 3.112195 5.983893 5.026035 1.793018 0.000000 3.442716 6.612575 4.180335 5.305139 10.782686 12.700213 10.511369 12.123738 10.044826 11.781028 5.567828 6.402001 6.527040 7.754777 4.199211 5.893437 6.935064 8.036097 7.376051 8.934097 8.071030 9.395450 8.459114 10.181962 8.750644 10.364694 2.166728 6.711023 1.105663 5.814806 5.571013 6.700854 6.569379 7.333456 7.380847 8.987782 8.597244 9.820417 9.230137 11.108947 2.554146 2.543429 7.749371 6.756309 1.791078 1.789913 0.000000 5.844730 2.719820 4.024512 4.017917 11.423146 10.210255 10.642649 10.256611 10.417580 9.601062 5.466943 4.638462 6.634927 5.781315 4.880538 3.600143 6.672510 6.526922 7.931834 6.458992 7.973440 7.735095 9.063134 7.679701 9.058447 8.227864 5.988137 2.182951 5.501556 1.103079 6.025351 4.356897 5.856214 6.356452 8.179029 6.240386 8.286017 8.450768 10.059455 8.362258 5.750885 7.087596 2.551250 3.109033 6.019207 4.418718 6.031162 0.000000 4.805899 2.794050 3.626179 2.874002 11.224940 10.215015 10.744682 9.889688 10.337498 9.413704 4.837424 4.328534 6.226023 5.518458 4.152683 3.027461 6.590159 5.960559 7.395501 6.530363 7.980207 7.248300 8.664201 7.729650 8.896541 8.021258 4.911634 2.181687 4.145927 1.102696 5.118447 4.453969 5.956216 5.507814 7.446659 6.561096 8.481862 7.810950 9.585779 8.582781 4.968606 5.965852 3.111664 2.519725 4.463823 3.067391 4.747356 1.793107 0.000000 6.586030 3.444007 5.241105 4.160984 12.681533 10.782411 12.115587 10.517947 11.766945 10.048245 6.375548 5.564201 7.734826 6.531738 5.852958 4.189775 8.025489 6.942252 8.908628 7.378051 9.386338 8.077927 10.159123 8.460663 10.349108 8.754656 6.676950 2.166590 5.824452 1.105679 6.666525 5.579254 7.329184 6.576579 8.956195 7.380156 9.817142 8.605437 11.082909 9.229469 6.673405 7.729289 2.541409 2.555532 6.097579 4.741601 6.295098 1.791243 1.789979 0.000000 0.1373747 0.1186243 0.0729429 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= 315 316 317 317 318 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 19530 LenP2D= 58951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.07D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 314 318 318 318 319 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1482.64959229945 -1482.88920544746 -0.239613148014 -1483.17173930676 -0.282533859294 -1476.62774623366 6.543993073096 -1482.74418308557 -6.116436851906 -1483.36778729569 -0.623604210124 -1483.41006375906 -0.042276463369 -1483.41760025294 -0.007536493876 -1483.41873207320 -0.001131820261 -1483.41991245194 -0.001180378742 -1483.41995366630 -0.000041214365 -1483.41985512207 0.000098544233 -1483.41986365191 -0.000008529840 -1483.41986013309 0.000003518824 -1483.41986447958 -0.000004346491 -1483.41986509176 -0.000000612178 -1483.41986513615 -0.000000044392 -1483.41986513804 -0.000000001889 -1483.41986513818 -0.000000000145 -1483.41986513827 -0.000000000092 -1483.41986513826 0.000000000014 -1483.41986514 21 1.478681781090e+03 -9.358684518061e+03 3.451118904012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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. -2.43576813e-01 3.86573183e+00 2.81013892e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000189454 -0.004849869 -0.018606284 0.000526308 -0.005028594 0.018552015 0.004529386 0.017998342 0.068165727 -0.006907115 0.018308790 -0.067864883 0.013785684 -0.060432663 -0.074508296 -0.006018782 -0.062743086 0.073614648 0.034060261 -0.009929037 0.090145321 -0.032626671 -0.012825499 -0.090317686 -0.039225674 0.057632734 -0.012928133 0.031673826 0.061878287 0.013789696 -0.002037152 0.002803051 -0.014800411 0.001579608 0.002329563 0.014922973 -0.003328185 0.007047223 -0.004984171 0.002533379 0.007326856 0.005019987 -0.011018919 -0.022085783 -0.056274895 0.013699779 -0.021251582 0.055913624 -0.001365889 0.005051199 0.007453847 0.000660302 0.005374043 -0.007398412 -0.000916726 -0.000511328 -0.004337419 0.001044483 -0.000347400 0.004239128 0.007157246 -0.006258069 0.011591568 -0.006361395 -0.006954755 -0.011642200 0.004541186 -0.012490059 -0.008172735 -0.003002074 -0.013103151 0.008052080 -0.005356094 0.008258603 -0.001670630 0.004365074 0.008796466 0.001759835 0.009544985 -0.000656018 -0.007360524 -0.009403409 -0.001925342 0.007354284 -0.006247542 0.008956970 0.004322675 0.004996998 0.009648506 -0.004176813 0.003379625 -0.000722155 0.015824774 -0.003226232 -0.001011910 -0.015849395 0.000193888 -0.000109599 -0.000519728 -0.000156171 -0.000150649 0.000533269 -0.001033438 0.001300071 -0.001757912 0.000893632 0.001421414 0.001741760 -0.000182949 -0.000818859 -0.002183928 0.000267882 -0.000826834 0.002192363 0.000431463 0.000542050 0.002321455 -0.000479611 0.000526770 -0.002292807 0.001067427 0.002752558 0.000004670 0.002073913 0.006033101 0.004980720 -0.002834041 0.005772832 -0.004894225 -0.001351181 0.002547156 0.000028194 -0.000660755 -0.000991649 -0.004583103 0.000546231 -0.001162681 0.002556218 0.003858137 0.003694627 -0.000359917 0.000798577 -0.000938223 0.004558191 -0.000362516 -0.001057333 -0.002560980 -0.004296216 0.003180914 0.000406462 0.090317686 0.021484035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1483.46082999664 -1483.46084998386 -0.000019987218 -1483.46084928745 0.000000696406 -1483.46085003370 -0.000000746255 -1483.46085009444 -0.000000060731 -1483.46085013762 -0.000000043185 -1483.46085014216 -0.000000004539 -1483.46085014248 -0.000000000318 -1483.46085014247 0.000000000009 -1483.46085014 9 1.476754825304e+03 -9.239338562518e+03 3.392843122460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13242 0.85924 0.95373 0.89736 1.14461 1.10166 1.16629 0.34088 0.30257 0.34774 1.13242 0.85924 0.95387 0.89711 1.11974 1.13034 1.16237 0.31254 0.33636 0.34198 1.13252 0.85914 0.97334 0.86719 1.12617 1.17859 1.07330 0.40511 0.36263 0.26865 1.13252 0.85914 0.97324 0.86713 1.15493 1.14631 1.07695 0.41077 0.35595 0.27095 1.13277 0.85882 0.99189 0.93061 1.14515 1.04623 1.09337 0.39158 0.30190 0.31112 1.13277 0.85882 0.99189 0.93061 1.12193 1.06251 1.10032 0.38893 0.30126 0.31449 1.13276 0.85882 0.99173 0.93038 1.09334 1.28418 0.90752 0.36419 0.43081 0.21151 1.13276 0.85882 0.99174 0.93037 1.06544 1.31532 0.90428 0.35898 0.43816 0.20936 1.15967 0.83046 0.89531 0.64515 0.97594 0.98426 0.94707 0.26231 0.19467 0.07745 1.15967 0.83046 0.89531 0.64516 0.97081 0.98901 0.94745 0.27466 0.18245 0.07731 1.17426 0.81385 0.71870 0.71342 0.84995 0.85749 0.94271 0.07556 0.05405 0.20627 1.17426 0.81385 0.71871 0.71405 0.84662 0.86076 0.94280 0.07500 0.05584 0.20512 1.17442 0.81383 0.75817 0.41280 0.80747 0.85632 0.90642 0.06887 -0.05352 -0.31408 1.17442 0.81383 0.75805 0.41340 0.79347 0.87050 0.90653 0.10568 -0.08965 -0.31307 1.17463 0.81382 0.80171 0.28609 0.76570 0.86376 0.80429 0.12739 0.08278 0.05782 1.17463 0.81382 0.80168 0.28593 0.78502 0.84458 0.80393 0.11921 0.09025 0.05490 1.17436 0.81398 0.74881 0.58294 0.81615 0.89513 0.91122 0.16028 0.16059 0.11215 1.17436 0.81398 0.74889 0.58274 0.79940 0.91205 0.91110 0.17627 0.14687 0.10894 1.17438 0.81400 0.75210 0.58368 0.81935 0.87001 0.92584 0.18641 0.10459 0.19066 1.17438 0.81400 0.75211 0.58336 0.80328 0.88522 0.92655 0.20306 0.08795 0.19158 1.17438 0.81401 0.75386 0.57853 0.81475 0.86400 0.93576 0.18337 0.10071 0.15501 1.17438 0.81401 0.75383 0.57856 0.79579 0.88171 0.93703 0.19545 0.08770 0.15645 1.17438 0.81401 0.75477 0.57298 0.80387 0.90327 0.90612 0.16992 0.17323 0.08863 1.17438 0.81401 0.75479 0.57269 0.78422 0.92328 0.90574 0.17882 0.16592 0.08692 1.17440 0.81398 0.76812 0.37697 0.81803 0.81723 0.93603 0.11406 -0.02051 -0.17670 1.17440 0.81398 0.76814 0.37691 0.82686 0.80940 0.93495 0.14247 -0.04892 -0.17635 1.17445 0.81417 0.75201 0.61180 0.86939 0.71433 0.98733 0.13032 0.04071 0.16864 1.17446 0.81417 0.75216 0.61133 0.83391 0.74840 0.98827 0.12395 0.04550 0.17094 1.17422 0.81439 0.72788 0.67655 0.90626 0.87979 0.93402 0.17800 0.14381 0.22107 1.17422 0.81440 0.72784 0.67679 0.91383 0.87047 0.93605 0.18691 0.13177 0.22426 0.50962 0.19444 0.50983 0.19422 0.51142 0.21443 0.51133 0.21390 0.51383 0.23695 0.51382 0.23706 0.50623 0.20584 0.50624 0.20582 0.50605 0.20493 0.50606 0.20501 0.51058 0.25402 0.51534 0.25458 0.51539 0.25487 0.51069 0.25443 0.50792 0.25675 0.50842 0.24649 0.50652 0.27371 0.50783 0.25646 0.50848 0.24570 0.50654 0.27394 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.246491 -0.245963 -0.246638 -0.247891 -0.203443 -0.203516 -0.205235 -0.205226 0.027714 0.027708 -0.406272 -0.407013 0.569292 0.566843 0.221991 0.226041 -0.375616 -0.374602 -0.421017 -0.421477 -0.374386 -0.374907 -0.361198 -0.360777 0.378365 0.378164 -0.263157 -0.263079 -0.655979 -0.656544 0.295943 0.295951 0.274147 0.274765 0.249220 0.249126 0.287929 0.287949 0.289014 0.288929 0.235401 0.230085 0.229737 0.234882 0.235326 0.245092 0.219776 0.235704 0.245819 0.219514 0.00000 -2.09155133e-01 3.63711105e+00 3.70999121e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5316 9.2446 0.0943 9.2604 -195.6526 -196.5182 -173.3233 0.3183 -17.4912 -1.3727 -7.1545 -8.0202 15.1747 0.3183 -17.4912 -1.3727 -44.5282 321.6840 2.8687 13.6875 254.6512 -0.0883 0.8187 15.8867 7.5511 32.0748 -8257.6770 -9734.1914 -1547.2417 130.9947 -769.4341 -35.8214 -148.0401 -488.2860 -69.6764 -3461.9560 -1653.1084 -1919.7705 8.1938 -571.7273 8.4417 0 -1483.4608501 6.279E-9 1.796E-5 -5.3192168,-5.962821,11.2820378,0.2366293,-13.0043138,-1.0205482 C01 [X(C20H20N2O8)] -0.2091551 3.637111 0.0370999 @ 0.000037302 0.000005501 0.000006568 -0.000026115 -0.000012283 -0.000015418 0.000022216 -0.000023631 -0.000038150 -0.000014543 -0.000009696 0.000039243 -0.000000123 0.000024661 -0.000000208 0.000004497 0.000019204 -0.000015398 -0.000000856 0.000011465 -0.000026076 0.000006583 0.000004221 0.000020768 0.000012052 -0.000042737 0.000008999 -0.000012305 -0.000037565 -0.000011648 0.000027051 0.000023385 0.000030584 -0.000020408 0.000022298 -0.000030769 0.000027947 -0.000010827 0.000024479 -0.000026269 -0.000004325 -0.000013062 -0.000088924 -0.000007596 0.000042918 0.000051101 -0.000013906 -0.000027011 0.000002870 -0.000004391 -0.000026834 -0.000001870 -0.000007038 0.000021097 -0.000001436 -0.000001482 -0.000002569 0.000007510 -0.000003943 -0.000005086 0.000013888 -0.000016177 0.000002291 -0.000006250 -0.000010052 -0.000004321 0.000010060 -0.000011232 -0.000004802 -0.000008430 -0.000015466 -0.000000574 -0.000021132 0.000042041 -0.000017865 0.000020489 0.000034026 0.000009377 -0.000016100 0.000000261 -0.000002479 0.000018109 0.000014445 0.000001254 -0.000032352 -0.000002550 -0.000010095 0.000023091 -0.000006935 0.000022992 -0.000023019 0.000016536 -0.000013860 0.000020323 0.000011029 0.000016572 -0.000001339 0.000000841 -0.000002481 0.000002413 0.000001885 -0.000000368 0.000002765 0.000006047 0.000002536 -0.000000896 0.000001958 -0.000005689 0.000005340 -0.000000500 -0.000006012 -0.000003265 -0.000001533 0.000003455 0.000002172 0.000001568 -0.000003270 0.000003661 -0.000001732 -0.000003286 -0.000009226 0.000007172 0.000000864 -0.000007090 -0.000004824 -0.000018086 0.000004159 -0.000022824 0.000026288 0.000004575 0.000005802 0.000009050 0.000010378 0.000012828 0.000015925 0.000016525 -0.000005164 0.000000232 -0.000002112 0.000008472 0.000006649 -0.000022649 0.000005877 -0.000007403 -0.000008979 -0.000000614 0.000005068 -0.000001389 -0.000002501 -0.000004390 396.2225999999997 AuxInfo=1/0/N:29,30,27,28,17,19,18,20,21,23,22,24,13,14,25,26,11,12,15,16,9,10,3,4,5,7,6,8,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:50OOO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s11;s12;s1s3s11;s2s4s12;s13;s14;s13;s14;s17;s18;s19;s20;s9s21s23;s10s22s24;s1;s2;s27;s28;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000223925 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H20N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.2225999999997 0 1 AuxInfo=1/0/N:29,30,27,28,17,19,18,20,21,23,22,24,13,14,25,26,11,12,15,16,9,10,3,4,5,7,6,8,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:50OOO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s11;s12;s1s3s11;s2s4s12;s13;s14;s13;s14;s17;s18;s19;s20;s9s21s23;s10s22s24;s1;s2;s27;s28;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28002.inp" -scrdir="/scratch/" chk=000223925-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223925 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000367 0.000077 0.096740 0.024409 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.524953e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2886.2797829152 340 800 340 109 109 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2225999999997 AuxInfo=1/0/N:29,30,27,28,17,19,18,20,21,23,22,24,13,14,25,26,11,12,15,16,9,10,3,4,5,7,6,8,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:50OOO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s11;s12;s1s3s11;s2s4s12;s13;s14;s13;s14;s17;s18;s19;s20;s9s21s23;s10s22s24;s1;s2;s27;s28;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.036856 0.000000 2.334781 3.626174 0.000000 3.677758 2.334667 3.452069 0.000000 7.561020 9.607058 7.989572 9.339388 0.000000 9.626214 7.568823 9.345960 7.954846 8.137252 0.000000 7.524044 9.195629 7.367038 9.364314 2.281313 8.826885 0.000000 9.210684 7.549243 9.362670 7.334915 8.797446 2.281324 9.824968 0.000000 6.881925 8.757588 7.026118 8.678795 1.291001 8.102347 1.291473 8.882372 0.000000 8.774203 6.898808 8.680892 6.993110 8.085293 1.291013 8.894145 1.291477 8.049664 0.000000 2.396969 3.687560 2.477507 2.906007 6.531074 7.314992 6.530064 7.137635 5.825048 6.545471 0.000000 3.696078 2.398304 2.900611 2.476902 7.298774 6.530705 7.130236 6.530155 6.533943 5.824893 1.565502 0.000000 3.163682 4.868268 3.298153 4.413418 5.030772 7.100529 5.029606 7.209380 4.294013 6.503360 1.531248 2.552204 0.000000 4.876605 3.180181 4.410253 3.281225 7.075399 5.030809 7.201474 5.029717 6.487641 4.294081 2.554895 1.530892 3.067867 0.000000 1.381957 3.896042 1.255028 3.076503 7.341129 8.799342 7.065376 8.620605 6.521784 8.039774 1.534289 2.538708 2.507983 3.898421 0.000000 3.917727 1.381481 3.055448 1.255194 8.786530 7.328960 8.614689 7.061129 8.030790 6.513730 2.537625 1.534778 3.896391 2.506086 2.907861 0.000000 3.853502 5.234309 3.331273 5.294280 4.805087 7.638048 4.181467 8.113712 3.780595 7.246220 2.561999 3.198698 1.420880 3.852753 3.022435 4.560313 0.000000 5.242237 3.885231 5.285058 3.310427 7.600961 4.805172 8.095908 4.181681 7.219839 3.780726 3.194945 2.562149 3.842937 1.420804 4.558081 3.026792 4.918719 0.000000 3.936261 5.964391 4.621511 5.239529 4.184365 6.746736 4.803867 6.712058 3.780759 6.126079 2.558077 3.571279 1.416941 3.575498 3.661092 4.889844 2.448751 3.964888 0.000000 5.976772 3.937375 5.245453 4.599737 6.737305 4.184266 6.724179 4.803846 6.128987 3.780701 3.584667 2.557432 3.595185 1.417043 4.899401 3.650662 3.996369 2.448747 4.000402 0.000000 5.005811 6.535905 4.652859 6.656459 3.652354 7.833809 2.775245 8.527390 2.495950 7.610816 3.858957 4.478720 2.457354 4.852040 4.355610 5.909707 1.406963 5.869223 2.832061 4.693734 0.000000 6.546946 5.034970 6.650424 4.625656 7.798202 3.652561 8.515753 2.775555 7.589086 2.496194 4.480491 3.858900 4.850336 2.457233 5.911103 4.355258 5.877074 1.406870 4.669561 2.831990 6.613113 0.000000 5.073448 7.139477 5.658549 6.614196 2.776688 6.957900 3.651926 7.193378 2.495802 6.542238 3.858394 4.755142 2.457367 4.633253 4.826941 6.170796 2.834501 5.089888 1.408528 4.696394 2.468908 5.557718 0.000000 7.154856 5.078079 6.620641 5.630418 6.951429 2.776554 7.212743 3.651826 6.550821 2.495683 4.770184 3.857969 4.656146 2.457498 6.181986 4.815606 5.124739 2.834558 4.700697 1.408564 5.587858 2.468926 5.196966 0.000000 5.502346 7.362150 5.647124 7.200086 2.380966 7.497007 2.380826 8.087632 1.484732 7.269065 4.340340 5.100194 2.809281 5.159269 5.082537 6.578170 2.424728 5.919024 2.423524 4.987245 1.412106 6.452826 1.410946 5.603349 0.000000 7.376859 5.519638 7.201061 5.616898 7.476368 2.380990 8.093404 2.380800 7.263907 1.484721 5.110213 4.340179 5.172010 2.809360 6.585689 5.075554 5.942127 2.424800 4.979712 2.423539 6.469793 1.412198 5.589877 1.410944 6.292373 0.000000 1.502251 5.847133 2.788388 4.585385 8.617311 11.090544 8.393919 10.678273 7.885871 10.244863 3.802213 4.937659 4.502604 6.247773 2.457630 4.914834 4.909981 6.651822 5.317338 7.328635 5.982989 7.986893 6.327500 8.564828 6.597421 8.831293 0.000000 5.852864 1.502547 4.531389 2.787497 11.073076 8.616140 10.664673 8.414727 10.229857 7.896003 4.929319 3.803235 6.239956 4.514333 4.894580 2.456915 6.644604 4.938553 7.317196 5.312790 7.977078 6.008628 8.550833 6.324627 8.818096 6.608351 6.424261 0.000000 2.487072 5.709516 3.374092 4.282996 9.992548 11.603937 9.805658 11.019981 9.272452 10.677089 4.519404 5.360160 5.561130 6.677249 3.223861 4.881917 6.083855 6.933237 6.408008 7.882884 7.280578 8.291061 7.558756 9.108093 7.923030 9.264432 1.530057 5.929663 0.000000 5.672497 2.489183 4.213812 3.347303 11.584010 9.996631 11.012300 9.811652 10.662381 9.277608 5.328437 4.514071 6.654156 5.565416 4.834145 3.210289 6.921868 6.087402 7.853689 6.413577 8.281809 7.285084 9.082580 7.564250 9.247641 7.928226 5.885272 1.530234 5.220620 0.000000 2.440045 4.137888 3.270822 2.749916 6.804857 7.282405 7.139191 6.770777 6.282411 6.367047 1.102434 2.191692 2.165624 2.767329 2.137831 2.808664 3.457245 2.877848 2.630215 3.985397 4.619819 4.123946 4.035451 4.968412 4.824020 4.999863 3.915312 5.220047 4.484877 5.696893 0.000000 4.140406 2.434524 2.751107 3.276211 7.262976 6.802047 6.761117 7.138071 6.352720 6.280502 2.191102 1.102205 2.763930 2.165070 2.809586 2.138931 2.882045 3.457763 3.970971 2.627253 4.121073 4.619402 4.951164 4.032657 4.987421 4.822361 5.224406 3.912974 5.737939 4.495105 3.095538 0.000000 3.853862 4.758024 2.696030 5.123645 5.775649 8.166471 4.839336 8.703558 4.662011 7.793527 2.763806 3.127696 2.182883 4.081350 2.813103 4.294443 1.096100 5.282222 3.442111 4.246352 2.168787 6.352655 3.930507 5.515635 3.420283 6.428211 4.703367 6.107480 5.779086 6.233259 3.815704 2.527530 0.000000 4.762546 3.893079 5.107229 2.681292 8.123286 5.775717 8.676606 4.839742 7.759236 4.662196 3.114725 2.763924 4.060380 2.182525 4.285664 2.825249 5.270786 1.095992 4.206136 3.441878 6.334270 2.168767 5.473520 3.930412 6.396479 3.420317 6.111810 4.743248 6.236866 5.779191 2.509565 3.817108 5.592846 0.000000 4.006825 6.089005 5.050019 5.019532 4.842935 6.613106 5.774568 6.220075 4.662173 5.828892 2.755741 3.769550 2.176939 3.594219 3.938798 4.890714 3.440916 3.574196 1.095181 4.240022 3.927232 4.199346 2.169314 4.783887 3.418393 4.745583 5.441479 7.341052 6.377807 7.952819 2.370452 4.424815 4.346564 3.647617 0.000000 6.101602 3.993674 5.031299 5.031936 6.616976 4.842716 6.245194 5.774492 5.844977 4.662044 3.786675 2.754981 3.622889 2.177118 4.903572 3.925266 3.618234 3.440970 4.251112 1.095210 4.237349 3.927189 4.792491 2.169297 4.766347 3.418389 7.353047 5.423780 7.989227 6.383079 4.442075 2.366186 3.699964 4.346359 4.735096 0.000000 5.763996 7.082884 5.131035 7.446089 3.972124 8.475429 2.427754 9.367637 2.690561 8.376504 4.751245 5.235113 3.459169 5.672893 5.062393 6.617869 2.191171 6.793433 3.924777 5.368248 1.093108 7.525498 3.447872 6.258488 2.169081 7.270010 6.573680 8.503897 7.887895 8.722510 5.599555 4.689772 2.526357 7.299140 5.019941 4.730764 0.000000 7.093153 5.798653 7.437085 5.104035 8.433088 3.972387 9.350052 2.428195 8.348734 2.690855 5.233880 4.751309 5.666414 3.459037 6.617006 5.064669 6.796113 2.191075 5.339288 3.924710 7.520121 1.093112 6.222803 3.447873 7.247497 2.169120 8.513000 6.607158 8.724674 7.891878 4.688784 5.599606 7.312655 2.526431 4.687701 5.019899 8.473651 0.000000 5.867806 8.037540 6.672333 7.377473 2.431853 7.001137 3.974375 7.132659 2.692558 6.599411 4.749072 5.643909 3.458292 5.338250 5.763715 7.020917 3.927180 5.578289 2.192748 5.367598 3.448727 5.834068 1.093029 5.631144 2.169081 5.845362 7.118882 9.428709 8.335412 10.021860 4.739963 5.930968 5.023170 5.949969 2.527563 5.579244 4.332273 6.360645 0.000000 8.054799 5.865022 7.388038 6.642944 7.008679 2.431663 7.168304 3.974216 6.623173 2.692400 5.662537 4.748535 5.368985 3.458412 7.035279 5.749427 5.622852 3.927227 5.382424 2.192767 5.877525 3.448773 5.644088 1.093019 5.872999 2.169089 9.444599 7.107306 10.050844 8.340813 5.951982 4.736448 6.000133 5.023059 5.580514 2.527488 6.410726 4.332309 6.025824 0.000000 2.126361 5.885238 2.464031 5.044323 8.574943 11.347440 8.063743 11.145666 7.719008 10.597644 4.054053 5.067987 4.587654 6.475287 2.580122 5.139253 4.667626 7.090117 5.568306 7.414234 5.687832 8.443364 6.456467 8.721114 6.487752 9.154360 1.103982 6.509104 2.193254 5.852124 4.440195 5.118377 4.274473 6.682230 5.893106 7.274384 6.115342 9.076041 7.334971 9.522728 0.000000 2.057556 6.851074 3.769085 5.437260 8.516451 11.600778 8.446616 11.113181 7.891935 10.737558 4.424336 5.732551 4.902572 6.930314 3.270911 5.831133 5.351963 7.236533 5.480474 8.001828 6.256020 8.505516 6.370689 9.172006 6.699922 9.373597 1.101133 7.460196 2.199278 6.959785 4.395044 6.073894 5.307683 6.670204 5.546252 8.066956 6.863619 8.965524 7.048753 10.049208 1.810790 0.000000 6.849223 2.057018 5.364809 3.776008 11.579829 8.543604 11.088481 8.509760 10.715879 7.936806 5.725982 4.427911 6.921883 4.931460 5.801731 3.274407 7.220415 5.411693 7.994654 5.487044 8.485665 6.319159 9.159326 6.386675 9.355347 6.742091 7.445443 1.101065 6.993855 2.199290 6.080043 4.383372 6.651184 5.380567 8.064761 5.526812 8.941747 6.941114 10.037179 7.050957 7.457808 8.493310 0.000000 5.934424 2.126187 5.023957 2.478670 11.336958 8.536089 11.139913 8.051285 10.590599 7.694383 5.077765 4.057999 6.481248 4.585371 5.151990 2.587085 7.096087 4.682069 7.413985 5.541907 8.444451 5.690121 8.716437 6.424075 9.150566 6.468254 6.560196 1.104093 5.941286 2.193441 5.132850 4.439118 6.692646 4.311769 7.273272 5.857116 9.077409 6.126911 9.514823 7.291348 6.822947 7.531323 1.810705 0.000000 2.719379 5.928002 4.052598 4.134399 10.176613 11.453364 10.226481 10.661383 9.570249 10.443586 4.649480 5.517929 5.769217 6.674821 3.620547 4.964623 6.515557 6.701194 6.436890 7.974701 7.715525 7.997309 7.651683 9.101013 8.201190 9.088057 2.182840 6.090231 1.103090 5.552711 4.350297 6.083771 6.355320 5.879612 6.218566 8.227866 8.432241 8.302193 8.330406 10.099393 3.108965 2.549662 7.186361 5.900945 0.000000 2.790001 4.836558 2.914479 3.662211 10.233801 11.237560 9.919999 10.736447 9.437222 10.341216 4.334195 4.869880 5.528506 6.245654 3.044427 4.187171 5.986339 6.587619 6.532119 7.426979 7.276756 7.974390 7.738296 8.688063 8.041547 8.904127 2.182170 4.938980 1.102949 4.137590 4.430929 5.173262 5.543627 5.938717 6.551681 7.492404 7.847047 8.463772 8.587283 9.616061 2.521748 3.112194 5.983893 5.026035 1.793017 0.000000 3.442716 6.612575 4.180335 5.305139 10.782686 12.700212 10.511369 12.123738 10.044826 11.781028 5.567828 6.402001 6.527040 7.754777 4.199211 5.893437 6.935064 8.036097 7.376051 8.934096 8.071030 9.395451 8.459114 10.181962 8.750644 10.364694 2.166729 6.711023 1.105663 5.814805 5.571013 6.700854 6.569380 7.333456 7.380848 8.987782 8.597244 9.820416 9.230137 11.108947 2.554146 2.543429 7.749370 6.756308 1.791078 1.789912 0.000000 5.844730 2.719820 4.024511 4.017916 11.423146 10.210255 10.642648 10.256611 10.417579 9.601063 5.466943 4.638462 6.634927 5.781315 4.880538 3.600144 6.672510 6.526922 7.931834 6.458992 7.973440 7.735096 9.063134 7.679702 9.058447 8.227865 5.988136 2.182951 5.501555 1.103079 6.025352 4.356897 5.856214 6.356452 8.179029 6.240385 8.286017 8.450768 10.059454 8.362258 5.750885 7.087596 2.551250 3.109034 6.019206 4.418718 6.031161 0.000000 4.805899 2.794049 3.626178 2.874001 11.224940 10.215014 10.744681 9.889688 10.337497 9.413704 4.837424 4.328533 6.226023 5.518458 4.152682 3.027461 6.590159 5.960559 7.395500 6.530363 7.980207 7.248300 8.664200 7.729650 8.896541 8.021257 4.911633 2.181687 4.145926 1.102696 5.118447 4.453968 5.956217 5.507814 7.446659 6.561096 8.481862 7.810950 9.585779 8.582781 4.968606 5.965852 3.111664 2.519725 4.463822 3.067391 4.747355 1.793107 0.000000 6.586030 3.444007 5.241104 4.160984 12.681533 10.782411 12.115586 10.517947 11.766945 10.048246 6.375547 5.564200 7.734826 6.531738 5.852957 4.189775 8.025489 6.942253 8.908628 7.378051 9.386338 8.077927 10.159122 8.460663 10.349108 8.754656 6.676950 2.166590 5.824451 1.105679 6.666525 5.579254 7.329184 6.576579 8.956195 7.380156 9.817143 8.605436 11.082909 9.229469 6.673405 7.729289 2.541409 2.555532 6.097579 4.741601 6.295098 1.791243 1.789980 0.000000 C20H20N2O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2225999999997 AuxInfo=1/0/N:29,30,27,28,17,19,18,20,21,23,22,24,13,14,25,26,11,12,15,16,9,10,3,4,5,7,6,8,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:50OOO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s11;s12;s1s3s11;s2s4s12;s13;s14;s13;s14;s17;s18;s19;s20;s9s21s23;s10s22s24;s1;s2;s27;s28;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1373747 0.1186243 0.0729429 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= 24310 NPrTT= 125940 LenC2= 19530 LenP2D= 58951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.07D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 318 318 319 320 321 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1482.64980517994 -1482.62977639035 0.020028789589 -1476.62689255402 6.002883836322 -1482.83684025097 -6.209947696941 -1483.18967664528 -0.352836394315 -1482.87242744582 0.317249199464 -1483.24671471755 -0.374287271736 -1483.40028282252 -0.153568104965 -1483.44290755546 -0.042624732944 -1483.45960188799 -0.016694332531 -1483.46064756455 -0.001045676558 -1483.46063920163 0.000008362920 -1483.46071354724 -0.000074345611 -1483.46090581845 -0.000192271204 -1483.46083876490 0.000067053545 -1483.46092038482 -0.000081619924 -1483.46091979600 0.000000588824 -1483.46092295218 -0.000003156183 -1483.46092822150 -0.000005269321 -1483.46092833132 -0.000000109820 -1483.46092833784 -0.000000006517 -1483.46092833852 -0.000000000677 -1483.46092833866 -0.000000000140 -1483.46092833882 -0.000000000164 -1483.46092834 24 1.476754316758e+03 -9.239337974447e+03 3.392842946435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 939524096 MDV= 939286587 LenX= 939286587 LenY= 939170546 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523252 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= 670000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 7.13D+02 1.09D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 6.05D+02 5.15D+00. 150 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 1.62D+00 8.83D-02. 150 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 1.53D-03 3.53D-03. 114 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 2.62D-07 3.52D-05. 24 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 2.87D-11 3.72D-07. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 1.21D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 741 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.720 -0.361 247.916 -0.469 -25.094 227.213 588.936 -0.543 394.389 -2.078 -111.516 616.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10967.900S Sun Dec 3 01:45:50 2017 -18.82729 -18.82704 -18.80664 -18.80657 -18.80656 -18.80650 -18.78424 -18.78375 -14.21737 -14.21729 -10.05291 -10.05257 -9.98582 -9.98574 -9.97311 -9.97292 -9.96259 -9.96243 -9.96065 -9.96039 -9.94928 -9.94919 -9.94919 -9.94907 -9.94524 -9.94517 -9.94380 -9.94356 -9.90698 -9.90642 -1.11585 -1.11577 -1.03199 -1.02881 -0.96059 -0.96051 -0.95401 -0.95261 -0.83580 -0.82925 -0.79403 -0.76096 -0.73503 -0.72335 -0.71888 -0.71815 -0.71094 -0.68020 -0.64469 -0.63125 -0.60708 -0.59584 -0.59091 -0.58473 -0.55319 -0.54725 -0.52626 -0.51216 -0.50890 -0.50129 -0.49051 -0.48780 -0.47494 -0.47483 -0.46550 -0.45870 -0.45746 -0.45154 -0.44082 -0.43690 -0.43400 -0.43135 -0.42687 -0.42527 -0.41729 -0.41533 -0.41472 -0.41280 -0.41132 -0.40111 -0.38590 -0.37285 -0.36766 -0.36335 -0.36297 -0.35779 -0.35561 -0.34924 -0.34871 -0.34090 -0.33729 -0.33536 -0.33346 -0.31256 -0.31008 -0.27873 -0.27758 -0.27639 -0.27606 -0.27043 -0.26797 -0.26631 -0.26514 -0.26281 -0.26268 -0.24975 -0.24830 -0.24452 -0.24439 -0.14566 -0.14522 -0.08244 -0.07523 -0.07427 -0.07201 -0.05600 -0.05093 0.03252 0.03310 0.04473 0.04644 0.05626 0.05833 0.06525 0.07563 0.07808 0.08322 0.08614 0.08946 0.09800 0.10458 0.11922 0.12151 0.12423 0.12457 0.13017 0.13323 0.13651 0.13880 0.14023 0.14541 0.14694 0.14796 0.15644 0.15816 0.15993 0.16269 0.16555 0.17288 0.17805 0.17927 0.18110 0.18433 0.18676 0.18883 0.20300 0.20443 0.21949 0.22221 0.22693 0.23010 0.23164 0.24874 0.25019 0.25368 0.25875 0.26104 0.26405 0.26668 0.27438 0.28178 0.28455 0.28481 0.29015 0.29288 0.29958 0.30046 0.30521 0.30664 0.30996 0.31203 0.31602 0.31800 0.32393 0.32557 0.33211 0.33834 0.34722 0.35397 0.35578 0.36400 0.36466 0.37756 0.37876 0.38069 0.38845 0.38942 0.39528 0.40961 0.41016 0.41114 0.41984 0.42677 0.43229 0.43596 0.43992 0.45442 0.46271 0.47272 0.47501 0.48013 0.49863 0.49996 0.51141 0.51582 0.52038 0.52993 0.53326 0.53334 0.53962 0.54608 0.56053 0.56232 0.56449 0.58095 0.58572 0.59065 0.59775 0.60088 0.60969 0.63821 0.63893 0.66197 0.66374 0.66913 0.67323 0.67665 0.69427 0.69904 0.70572 0.70770 0.72671 0.72890 0.74916 0.75317 0.75703 0.77109 0.78566 0.79706 0.80943 0.81531 0.82379 0.82791 0.84422 0.84810 0.85239 0.86958 0.87478 0.87692 0.88302 0.89819 0.89996 0.90701 0.91940 0.92196 0.94220 0.96482 0.97233 0.97347 0.99156 1.00265 1.01049 1.02133 1.02407 1.03143 1.04280 1.05047 1.05338 1.07434 1.08110 1.08886 1.09672 1.10080 1.13225 1.15169 1.17501 1.17593 1.19360 1.19498 1.22377 1.23685 1.24463 1.26076 1.29388 1.33552 1.34793 1.36710 1.40231 1.42222 1.44955 1.45297 1.51846 1.53993 1.54866 1.67986 1.72931 1.73594 1.74044 1.77316 1.79947 22.23976 22.30577 22.44343 22.46222 22.47399 22.47909 22.51505 22.53814 22.54331 22.54624 22.59111 22.59529 22.60807 22.61440 22.67121 22.68920 22.69646 22.70470 22.74073 22.75424 31.33643 31.33791 41.44240 41.44266 41.49241 41.50160 41.54601 41.54818 41.55690 41.56662 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.246508 -0.245946 -0.246597 -0.247864 -0.203449 -0.203515 -0.205234 -0.205212 0.027725 0.027704 -0.406169 -0.406738 0.569251 0.566373 0.221989 0.225899 -0.375563 -0.374416 -0.421120 -0.421508 -0.374276 -0.374646 -0.361156 -0.360814 0.378213 0.378075 -0.263189 -0.262982 -0.655903 -0.656652 0.295887 0.295927 0.274151 0.274813 0.249245 0.249180 0.287898 0.287892 0.289005 0.288930 0.235402 0.230090 0.229718 0.234847 0.235305 0.245067 0.219761 0.235722 0.245858 0.219531 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 27 28 29 30 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C -0.246508 -0.245946 -0.246597 -0.247864 -0.203449 -0.203515 -0.205234 -0.205212 0.027725 0.027704 -0.110282 -0.110812 0.569251 0.566373 0.221989 0.225899 -0.101412 -0.099603 -0.171875 -0.172329 -0.086379 -0.086754 -0.072151 -0.071884 0.378213 0.378075 0.202302 0.201583 0.044230 0.044459 0.00000 3.64295311e+00 -8.31589089e-03 -1.94591585e-03 3.34720124e+02 -3.61394725e-01 2.47916059e+02 -4.69053540e-01 -2.50938026e+01 2.27213296e+02 -1.3874 -0.0005 0.0002 0.0003 5.3303 8.3445 11.8005 19.2323 20.8827 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5964 18.9112 20.8274 26.0716 33.2438 35.3104 40.3880 46.3366 47.7912 71.6188 72.3001 83.1684 86.7923 94.8103 108.7010 132.8865 133.7818 135.6224 166.6621 185.5971 188.8181 206.5368 220.7748 250.0510 283.7296 297.3004 297.7830 301.3019 331.8338 338.9642 387.9559 390.5378 409.4149 409.5229 413.6970 443.6848 482.9953 503.6774 504.7203 506.7813 566.8334 579.7393 620.2405 622.6667 628.9454 662.0330 669.2475 672.9178 685.0619 703.4762 714.6155 748.3325 748.6621 769.5338 781.9058 795.8802 798.5574 812.1730 816.6951 850.4751 852.1621 857.2201 859.7920 869.8556 874.2232 916.4496 958.4855 989.8294 991.4112 1000.2165 1001.7294 1002.2332 1007.2052 1008.2894 1012.5423 1062.9113 1092.4930 1092.5585 1094.9452 1097.0310 1107.8740 1113.5791 1127.7760 1149.9293 1156.3963 1158.4282 1184.4141 1184.9717 1194.6490 1197.1608 1220.1759 1223.3901 1229.3947 1255.1637 1275.3627 1276.8232 1288.9490 1308.3053 1310.3461 1331.1058 1354.2373 1356.1902 1368.8161 1369.0583 1392.3882 1394.8329 1401.4080 1401.7649 1422.9130 1422.9768 1456.4403 1457.8620 1460.4263 1461.7687 1479.6169 1480.0360 1480.5041 1482.6613 1597.1968 1597.4120 1605.8511 1606.3885 1621.4032 1625.5400 2996.2999 2996.5132 3032.8226 3034.1188 3057.9902 3071.6071 3092.2317 3092.5536 3097.9494 3098.2233 3124.3121 3124.3933 3139.3158 3140.4643 3147.1031 3147.5572 3181.7134 3181.7722 3184.6793 3184.7995 6.3727 3.8244 6.9817 4.6095 6.7035 6.0885 3.3973 4.2639 4.8679 5.4742 5.4095 5.1974 4.9999 4.7535 6.4112 6.5845 6.0074 5.8351 6.0407 2.0138 1.5132 7.1355 2.2692 2.7676 4.6697 4.2202 4.3005 3.7749 5.9414 5.7171 7.3202 6.7448 2.9114 2.9230 4.0186 3.9627 3.6766 4.4443 7.3710 5.3900 4.7524 5.2760 7.2193 7.0374 6.6565 5.7026 4.9795 4.6949 5.2936 5.7100 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1.6649 1.6927 1.5474 1.2175 1.4166 2.4229 1.9217 0.9758 0.5479 0.6438 1.2759 0.6660 0.5807 1.1361 0.6989 0.8659 2.1719 1.6728 0.7936 0.8138 1.0761 0.9254 0.9362 1.8689 1.8012 1.6618 3.8726 2.2587 2.2575 1.5547 1.5313 0.9845 0.9795 2.1179 1.8750 1.3298 1.4432 1.1264 1.1695 1.3873 1.9975 4.8756 4.8499 1.9063 1.6002 1.0784 1.0821 1.5329 1.3625 1.4170 1.3880 1.4356 1.4584 8.0141 7.8002 1.4048 1.4109 9.3840 9.1887 3.7362 3.8056 1.3701 1.3710 1.3117 1.3156 1.3756 3.0271 3.1104 1.3638 11.7987 11.7809 9.4408 9.6031 13.0118 13.1442 5.4807 5.4812 5.7443 5.7488 5.9729 6.0287 6.1870 6.1873 6.2311 6.2335 6.3645 6.3633 6.3343 6.3387 6.3655 6.3673 6.5271 6.5270 6.5457 6.5460 0.6207 0.4973 0.1054 0.9121 0.1983 0.1280 0.0825 1.8485 3.7079 0.2136 0.0369 0.8160 1.6134 0.7773 0.9853 2.5750 0.0332 1.5021 4.8149 9.2270 0.2432 0.2907 1.9502 0.8183 2.1485 4.4544 4.3351 10.6324 11.0229 10.2041 5.2842 6.7786 0.0969 0.0969 8.5708 5.4382 12.2314 1.4241 1.2343 2.2321 20.7162 2.2808 0.2867 0.4127 0.3005 0.0384 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