Gaussian 09 GINC-KIMIK2073 CBGUSER 000288617 EM64L-G09RevD.01 14-Apr-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 236.18399999999986 0 1 AuxInfo=1/0/N:18,19,15,16,10,11,14,17,9,8,6,12,7,13,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,14.3/rA:41ONNCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s5;s4s6;s6s7;s6;s2s10;s7;s3s12;s2;s12;s13;s1s14;s15;s16s18;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s14;s15;s16;s17;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4447.inp" -scrdir="/scratch/" chk=000288617.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 000288617 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 17 41 4 11 14 5 13 32 5 8 20 7 21 8 9 10 22 9 12 23 24 25 26 27 11 28 29 30 31 13 15 16 17 33 34 18 35 19 36 37 38 19 39 40 1.4449 0.9732 1.497 1.4983 1.4939 1.51 1.4252 1.0163 1.554 1.536 1.1226 1.5713 1.1206 1.5356 1.5371 1.5407 1.1194 1.5397 1.5156 1.1136 1.1058 1.1073 1.1058 1.1118 1.537 1.109 1.1051 1.1118 1.1124 1.4271 1.381 1.3922 1.5384 1.1114 1.1114 1.4098 1.0872 1.4057 1.084 1.1024 1.1032 1.3939 1.0867 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 11 5 5 13 2 2 2 5 5 8 3 3 3 4 4 7 8 8 8 9 9 10 5 5 5 9 9 12 4 4 4 6 6 24 6 6 6 7 7 26 6 6 6 11 11 28 2 2 2 10 10 30 7 7 13 3 3 12 2 2 2 17 17 33 12 12 18 13 13 19 1 1 1 14 14 37 15 15 19 16 16 18 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 41 11 14 14 13 32 32 5 8 20 8 20 20 4 7 21 7 21 21 9 10 22 10 22 22 9 12 23 12 23 23 6 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 13 15 15 12 16 16 17 33 34 33 34 34 18 35 35 19 36 36 14 37 38 37 38 38 19 39 39 18 40 40 110.2251 112.8375 113.234 111.5244 107.2334 114.9636 116.5545 113.4878 107.764 106.9073 111.12 108.6193 108.7725 109.2449 105.2573 109.5887 116.8855 108.4735 107.2164 109.4478 109.8016 108.7609 113.8674 107.3719 107.4377 116.9474 102.4511 108.1652 109.4617 108.7106 110.9693 109.1192 109.9684 109.3562 110.6108 110.8226 106.9374 115.6952 109.9823 107.5893 108.7541 108.8311 105.4963 113.5031 108.3909 110.2771 108.869 109.2269 106.3103 110.6599 112.6157 107.5388 109.8436 109.3155 106.7213 109.7887 130.0468 120.1373 110.8356 127.6954 121.4105 107.0223 114.2722 111.6486 109.3831 108.6792 105.7377 118.7744 121.0743 120.1512 117.5778 121.6069 120.8109 103.6927 110.0713 108.3516 112.0329 112.5634 109.8986 120.7294 119.2758 119.9946 121.3684 118.8947 119.7367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 41 41 41 11 11 11 14 14 14 4 4 4 14 14 14 4 4 4 11 11 11 13 13 13 32 32 32 5 5 32 32 2 2 2 8 8 8 20 20 20 2 2 2 5 5 5 20 20 20 3 3 3 4 4 4 21 21 21 9 9 9 10 10 10 22 22 22 8 8 8 10 10 10 22 22 22 8 8 8 9 9 9 22 22 22 5 5 5 12 12 12 23 23 23 5 5 9 9 23 23 6 6 6 28 28 28 29 29 29 7 7 15 15 7 7 13 13 3 3 12 12 2 2 2 33 33 33 34 34 34 12 12 35 35 13 13 36 36 15 15 39 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 4 4 4 4 4 4 11 11 11 11 11 11 14 14 14 14 14 14 5 5 5 5 5 5 13 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 14 37 38 5 8 20 5 8 20 10 30 31 10 30 31 17 33 34 17 33 34 4 7 21 4 7 21 12 16 12 16 3 7 21 3 7 21 3 7 21 6 24 25 6 24 25 6 24 25 9 12 23 9 12 23 9 12 23 4 24 25 4 24 25 4 24 25 7 26 27 7 26 27 7 26 27 11 28 29 11 28 29 11 28 29 6 26 27 6 26 27 6 26 27 13 15 13 15 13 15 2 30 31 2 30 31 2 30 31 3 16 3 16 18 35 18 35 19 36 19 36 1 37 38 1 37 38 1 37 38 19 39 19 39 18 40 18 40 16 40 16 40 -164.4329 -44.4263 75.7713 60.8119 -62.6762 -179.4564 -67.0698 169.4421 52.6618 54.8248 -68.548 174.1593 -176.4029 60.2242 -57.0685 -137.5781 101.1701 -18.77 93.8604 -27.3915 -147.3316 147.1762 20.8984 -94.1073 -81.4705 152.2517 37.246 -14.0819 168.6984 -144.5493 38.231 157.128 -83.5634 37.7193 -81.2394 38.0691 159.3519 38.376 157.6846 -81.0327 63.6393 -57.8512 -174.9917 -61.278 177.2315 60.0911 179.198 57.7074 -59.433 100.2501 -19.4202 -136.6884 -21.1726 -140.8429 101.8888 -143.1129 97.2168 -20.0515 67.2994 -171.6008 -53.1742 -58.3767 62.7231 -178.8504 -175.6782 -54.5783 63.8482 -49.6415 -173.3251 72.2495 73.6629 -50.0207 -164.4461 -167.5359 68.7805 -45.6449 51.355 -69.7249 174.2768 -71.7566 167.1635 51.1652 169.4797 48.3998 -67.5985 26.9952 151.3188 -94.2307 142.8546 -92.8217 21.6288 -95.7854 28.5383 142.9887 11.7365 -170.1961 -113.03 65.0374 126.9841 -54.9484 -48.6924 76.2672 -166.9499 72.1187 -162.9217 -46.1388 -172.1903 -47.2307 69.5522 0.988 178.4104 -177.3014 0.121 -178.1474 1.9567 -0.2502 179.8539 176.7652 -2.4827 -0.1899 -179.4378 -179.0894 62.2476 -62.2076 -54.7947 -173.4577 62.0871 60.1953 -58.4677 177.0772 0.4646 -179.6596 -179.6385 0.2373 0.4049 -179.7654 179.6591 -0.5112 -0.5521 179.6196 179.573 -0.2553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11401 LenP2D= 37268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.61D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00291 0.00336 0.00456 0.00533 0.00694 0.00942 0.01015 0.01170 0.01335 0.01421 0.01645 0.01789 0.02039 0.02084 0.02088 0.02123 0.02162 0.02196 0.02468 0.02710 0.03503 0.03678 0.03921 0.04125 0.04267 0.04329 0.04446 0.04610 0.04786 0.04856 0.04989 0.05407 0.05412 0.05470 0.05486 0.05665 0.05817 0.06041 0.06160 0.06413 0.06844 0.07219 0.07570 0.07623 0.08323 0.08458 0.08683 0.08773 0.09112 0.09246 0.10922 0.11112 0.11403 0.12421 0.12878 0.13431 0.14385 0.15534 0.15963 0.15998 0.16001 0.16010 0.16523 0.17221 0.18835 0.19136 0.21442 0.21890 0.22031 0.22611 0.23495 0.24459 0.24664 0.25648 0.26120 0.26720 0.27233 0.27567 0.28107 0.28696 0.28808 0.28987 0.30580 0.31219 0.31470 0.31535 0.31640 0.32241 0.32329 0.32355 0.32416 0.32473 0.32557 0.32722 0.32933 0.33048 0.33054 0.33186 0.33291 0.33366 0.33419 0.34688 0.34899 0.35171 0.35237 0.35546 0.37021 0.39842 0.41498 0.43158 0.43384 0.44804 0.45392 0.46176 0.48207 0.52563 RFO step: Lambda=-1.65736435D-07. 1 2 3 0.00083941 0.00000163 0.00000000 0.00000161 0.00000034 0.00000034 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 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 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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.78568 1.86987 2.81443 2.80386 2.79657 2.81952 2.66075 1.92968 2.95349 2.91122 2.09642 2.97474 2.10897 2.92292 2.93281 2.93475 2.09544 2.96130 2.89201 2.08636 2.08928 2.08995 2.09385 2.09308 2.92145 2.09386 2.09378 2.11378 2.09150 2.69558 2.64900 2.66836 2.90386 2.10727 2.08969 2.68817 2.07265 2.68000 2.07108 2.09605 2.09889 2.67349 2.06968 2.07206 1.91132 1.99578 2.01596 1.97868 1.90829 2.08229 2.10729 1.98384 1.90660 1.85573 1.93411 1.87483 1.90567 1.95721 1.79268 1.90939 2.03369 1.88501 1.88165 1.89783 1.90103 1.90545 2.01584 1.86666 1.87462 1.99436 1.77843 1.90915 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1.73267 -0.34301 1.50863 -0.61858 -2.69426 2.65536 0.45842 -1.53667 -1.10127 2.98499 0.98989 -0.26560 2.89956 -2.78179 0.38338 2.84606 -1.37865 0.74098 -1.28194 0.77654 2.89616 0.79824 2.85672 -1.30684 1.10316 -1.00364 -3.07427 -1.09585 3.08054 1.00991 3.12593 1.01914 -1.05149 1.62112 -0.45818 -2.52391 -0.52510 -2.60440 1.61306 -2.64678 1.55711 -0.50862 1.17172 -3.02583 -0.92430 -1.03870 1.04693 -3.13472 -3.08080 -0.99516 1.10637 -0.93074 -3.08747 1.17537 1.21197 -0.94476 -2.96510 -2.98624 1.14021 -0.88013 0.90979 -1.18665 3.05417 -1.23131 2.95544 0.91307 2.97138 0.87494 -1.16743 0.60624 2.78012 -1.49401 2.59893 -1.51037 0.49868 -1.53545 0.63843 2.64748 0.32657 -2.90121 -1.79924 1.25616 2.36291 -0.86487 -0.81699 1.35552 -2.90650 1.27528 -2.83539 -0.81423 -2.97560 -0.80310 1.21807 -0.05567 3.06460 -3.12179 -0.00152 -3.05610 0.09052 -0.00907 3.13754 3.12381 -0.02300 0.00813 -3.13868 -3.09135 1.08850 -0.99388 -0.91821 -3.02155 1.17926 1.09598 -1.00736 -3.08974 0.01290 -3.12655 -3.13370 0.01004 -0.00422 3.13217 -3.14065 -0.00426 -0.00626 3.14056 3.13318 -0.00318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000016 0.008633 0.000840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.996623e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 17 41 4 11 14 5 13 32 5 8 20 7 21 8 9 10 22 9 12 23 24 25 26 27 11 28 29 30 31 13 15 16 17 33 34 18 35 19 36 37 38 19 39 40 1.4741 0.9895 1.4893 1.4837 1.4799 1.492 1.408 1.0211 1.5629 1.5406 1.1094 1.5742 1.116 1.5467 1.552 1.553 1.1089 1.5671 1.5304 1.1041 1.1056 1.106 1.108 1.1076 1.546 1.108 1.108 1.1186 1.1068 1.4264 1.4018 1.412 1.5367 1.1151 1.1058 1.4225 1.0968 1.4182 1.096 1.1092 1.1107 1.4148 1.0952 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 17 4 4 11 5 5 13 2 2 2 5 5 8 3 3 3 4 4 7 8 8 8 9 9 10 5 5 5 9 9 12 4 4 4 6 6 24 6 6 6 7 7 26 6 6 6 11 11 28 2 2 2 10 10 30 7 7 13 3 3 12 2 2 2 17 17 33 12 12 18 13 13 19 1 1 1 14 14 37 15 15 19 16 16 18 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 41 11 14 14 13 32 32 5 8 20 8 20 20 4 7 21 7 21 21 9 10 22 10 22 22 9 12 23 12 23 23 6 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 13 15 15 12 16 16 17 33 34 33 34 34 18 35 35 19 36 36 14 37 38 37 38 38 19 39 39 18 40 40 109.5104 114.35 115.5059 113.3697 109.3367 119.3066 120.7387 113.6657 109.2399 106.3258 110.8162 107.4197 109.1866 112.1398 102.7131 109.4002 116.5217 108.0033 107.8104 108.7377 108.9208 109.1741 115.4993 106.9516 107.4075 114.2683 101.8968 109.3861 110.4515 109.006 111.7291 108.4681 108.8835 109.5773 110.8474 110.4594 108.5817 115.395 110.4502 107.4875 108.5558 108.1008 106.4581 113.6433 107.8943 110.4832 108.3236 108.9812 107.2972 111.733 111.5303 108.3404 110.052 109.0172 105.958 108.6801 130.8669 120.2768 109.6868 129.2259 121.0739 111.0917 112.8724 109.52 108.2936 107.9924 106.8719 119.3349 120.5394 120.1251 118.0502 121.404 120.5451 106.1282 111.5881 110.8849 109.3971 110.2888 108.5377 119.9373 120.0774 119.9851 121.3223 119.1049 119.5721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 41 41 41 11 11 11 14 14 14 4 4 4 14 14 14 4 4 4 11 11 11 13 13 13 32 32 32 5 5 32 32 2 2 2 8 8 8 20 20 20 2 2 2 5 5 5 20 20 20 3 3 3 4 4 4 21 21 21 9 9 9 10 10 10 22 22 22 8 8 8 10 10 10 22 22 22 8 8 8 9 9 9 22 22 22 5 5 5 12 12 12 23 23 23 5 5 9 9 23 23 6 6 6 28 28 28 29 29 29 7 7 15 15 7 7 13 13 3 3 12 12 2 2 2 33 33 33 34 34 34 12 12 35 35 13 13 36 36 15 15 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 17 17 17 4 4 4 4 4 4 11 11 11 11 11 11 14 14 14 14 14 14 5 5 5 5 5 5 13 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 14 37 38 5 8 20 5 8 20 10 30 31 10 30 31 17 33 34 17 33 34 4 7 21 4 7 21 12 16 12 16 3 7 21 3 7 21 3 7 21 6 24 25 6 24 25 6 24 25 9 12 23 9 12 23 9 12 23 4 24 25 4 24 25 4 24 25 7 26 27 7 26 27 7 26 27 11 28 29 11 28 29 11 28 29 6 26 27 6 26 27 6 26 27 13 15 13 15 13 15 2 30 31 2 30 31 2 30 31 3 16 3 16 18 35 18 35 19 36 19 36 1 37 38 1 37 38 1 37 38 19 39 19 39 18 40 18 40 16 40 16 -177.9788 -58.8863 62.2407 64.7934 -59.5335 -177.24 -69.4999 166.1732 48.4667 50.5716 -73.0743 170.6841 -174.1569 62.1971 -54.0444 -138.7761 99.3641 -19.5672 86.4896 -35.3702 -154.3015 152.1243 26.2516 -88.0712 -62.9746 171.1527 56.8299 -15.208 166.1395 -159.5212 21.8263 163.0624 -78.9956 42.4457 -73.466 44.4761 165.9174 45.729 163.6711 -74.8876 63.2158 -57.5002 -176.1264 -62.7658 176.5181 57.8919 179.1085 58.3925 -60.2337 92.8852 -26.2375 -144.6111 -30.096 -149.2187 92.4077 -151.639 89.2383 -29.1353 67.1277 -173.3803 -52.982 -59.516 59.9761 -179.6256 -176.5181 -57.0261 63.3722 -53.3577 -176.9297 67.3164 69.4046 -54.1674 -169.9213 -171.1306 65.2974 -50.4565 52.1112 -68.0207 174.9695 -70.5538 169.3143 52.3045 170.2322 50.1003 -66.9095 34.7749 159.3391 -85.5651 148.9469 -86.4889 28.6068 -87.9357 36.6285 151.7243 18.7037 -166.2284 -103.0893 71.9786 135.3915 -49.5406 -46.7933 77.6828 -166.5082 73.0955 -162.4284 -46.6194 -170.4728 -45.9966 69.8123 -3.1921 175.5891 -178.8745 -0.0932 -175.1063 5.1881 -0.5179 179.7765 178.9892 -1.3115 0.4705 -179.8302 -177.104 62.3739 -56.9354 -52.6131 -173.1352 67.5556 62.7762 -57.7458 -177.0551 0.7417 -179.1357 -179.5515 0.5711 -0.2419 179.462 -179.9439 -0.2401 -0.3625 179.935 179.515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:18,19,15,16,10,11,14,17,9,8,6,12,7,13,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,14.3/rA:41ONNCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s5;s4s6;s6s7;s6;s2s10;s7;s3s12;s2;s12;s13;s1s14;s15;s16s18;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s14;s15;s16;s17;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.659747 0.000000 6.351451 3.812824 0.000000 4.742700 1.496989 2.498333 0.000000 5.386305 2.551472 1.509994 1.553952 0.000000 6.564855 2.920469 3.937051 2.502485 2.989851 0.000000 6.509781 3.406401 2.449003 2.663055 1.571251 2.604967 0.000000 5.973382 2.450201 3.201548 1.536037 2.548393 1.535554 2.965839 0.000000 7.200667 3.687434 3.439088 3.014663 2.651866 1.537099 1.539746 2.508448 0.000000 5.803903 2.496397 4.858615 2.925427 3.567423 1.540712 3.287660 2.516873 2.579327 0.000000 4.422679 1.498259 4.514669 2.495349 3.049042 2.573870 3.198835 2.946185 3.228919 1.536972 0.000000 7.650480 4.752370 2.348317 3.749109 2.406777 3.803436 1.515551 3.989817 2.494532 4.733472 4.704508 0.000000 7.527324 4.891833 1.425225 3.652003 2.363582 4.406249 2.407861 4.073772 3.427035 5.440185 5.263721 1.427053 0.000000 2.346681 1.493931 4.250146 2.497452 3.116371 4.354422 4.210285 3.807932 4.882684 3.832771 2.473673 5.407452 5.384509 0.000000 8.897172 6.013749 3.644467 5.084443 3.767232 4.722115 2.626316 5.161916 3.231029 5.639796 5.758307 1.381039 2.433668 6.679417 0.000000 8.683837 6.234276 2.529078 4.945116 3.718756 5.676047 3.733536 5.295345 4.638479 6.795468 6.655529 2.458810 1.392248 6.642859 2.846036 0.000000 1.444902 2.438085 5.668741 3.670037 4.584860 5.282408 5.631688 4.718080 6.091353 4.504045 3.256179 6.897137 6.870254 1.538438 8.165631 8.119563 0.000000 9.899914 7.150817 4.188310 6.079215 4.729563 5.923467 3.866391 6.171151 4.487886 6.958361 7.055414 2.401942 2.776168 7.732279 1.409826 2.441046 9.246727 0.000000 9.802665 7.236995 3.758243 6.016315 4.705185 6.313341 4.283878 6.218953 5.049881 7.440798 7.426571 2.786896 2.392994 7.712126 2.436957 1.405701 9.221944 1.393867 0.000000 4.597401 2.116297 2.568013 1.122609 2.188371 3.475602 3.568459 2.174742 4.012711 3.939644 3.436609 4.397128 3.937351 2.659177 5.768517 5.066184 3.659886 6.590339 6.294933 0.000000 4.756890 2.642798 2.161097 2.184944 1.120573 3.832446 2.183296 3.478029 3.484725 4.043235 3.117161 2.950469 2.915460 2.663299 4.206808 4.162594 4.201435 5.144103 5.122297 2.655226 0.000000 7.500012 3.891161 4.782396 3.471455 4.023622 1.119367 3.522382 2.171759 2.154783 2.158797 3.504629 4.521162 5.141922 5.366858 5.260017 6.299674 6.155309 6.395877 6.833332 4.319715 4.926109 0.000000 6.306836 3.543455 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2.925492 3.608571 1.553003 3.307546 2.522307 2.625958 0.000000 4.457555 1.483740 4.549295 2.498363 3.110081 2.593751 3.201747 2.958810 3.273981 1.545966 0.000000 7.671817 4.736561 2.317416 3.806833 2.411086 3.889045 1.530388 4.113465 2.544343 4.784243 4.719042 0.000000 7.663492 4.908364 1.408011 3.708072 2.366401 4.406656 2.403159 4.122456 3.362402 5.456778 5.300259 1.426438 0.000000 2.406830 1.479882 4.379394 2.511231 3.174594 4.375693 4.202637 3.822504 4.908001 3.843927 2.476589 5.406892 5.458987 0.000000 8.864692 6.002265 3.637488 5.168118 3.788518 4.873776 2.667290 5.349281 3.359670 5.724924 5.772035 1.401790 2.452756 6.656465 0.000000 8.853453 6.277119 2.547721 5.027002 3.739092 5.693309 3.749539 5.367305 4.586116 6.829253 6.711975 2.471392 1.412035 6.745306 2.862002 0.000000 1.474117 2.487582 5.827918 3.729955 4.658657 5.335408 5.629509 4.784247 6.136660 4.525030 3.247043 6.907292 6.966229 1.536657 8.145312 8.248560 0.000000 9.915271 7.169590 4.210316 6.187947 4.766953 6.066779 3.917589 6.365631 4.582937 7.049531 7.092979 2.437708 2.817914 7.749668 1.422520 2.469584 9.271129 0.000000 9.901094 7.273988 3.781936 6.118529 4.736173 6.398389 4.322637 6.361037 5.070263 7.509010 7.480175 2.815357 2.426621 7.777409 2.456375 1.418194 9.306039 1.414750 0.000000 4.690043 2.092297 2.650762 1.109380 2.170615 3.472842 3.565838 2.174252 3.995354 3.924133 3.414369 4.460683 4.018289 2.641514 5.860113 5.183162 3.712730 6.719058 6.426680 0.000000 4.871691 2.669993 2.139585 2.183208 1.116017 3.889204 2.190474 3.491925 3.520332 4.153508 3.254248 2.882119 2.864097 2.749121 4.136117 4.118254 4.284836 5.082239 5.064938 2.584291 0.000000 7.588031 3.911875 4.671805 3.470178 4.019276 1.108857 3.547543 2.179126 2.154464 2.161422 3.514578 4.614289 5.124325 5.381989 5.444370 6.296620 6.211755 6.565958 6.921119 4.320002 4.964300 0.000000 6.241135 3.407862 3.289787 3.181903 2.202429 3.109547 1.104054 3.711088 2.191227 3.278078 2.911084 2.193648 3.254528 4.060517 2.987176 4.536374 5.428990 4.339655 4.949755 4.135493 2.342636 4.054332 0.000000 6.001383 2.683073 4.107101 2.167517 3.507200 2.198162 4.074392 1.105599 3.491699 2.771071 3.268608 5.217547 5.169502 3.996790 6.450870 6.375968 4.627892 7.462334 7.418447 2.482789 4.322634 2.509338 4.671949 0.000000 6.911586 3.428695 2.819976 2.176747 2.772300 2.193493 3.216129 1.105953 2.704436 3.494972 3.988911 3.937688 3.696486 4.652375 5.134873 4.766214 5.697621 5.959191 5.793564 2.505686 3.828830 2.544873 4.138409 1.795759 0.000000 7.861884 4.391412 4.267612 3.973186 3.545615 2.199542 2.188255 3.492046 1.108019 2.852856 3.627713 2.999849 4.106645 5.573225 3.403378 5.235893 6.737155 4.700442 5.460093 5.015765 4.264379 2.530019 2.372324 4.358402 3.751048 0.000000 8.104258 4.475433 3.227073 3.505173 3.078695 2.160681 2.181968 2.782170 1.107612 3.537871 4.279524 2.548793 3.116901 5.702279 3.245761 4.128175 6.959097 4.225729 4.579142 4.316594 4.082203 2.385381 3.047943 3.748747 2.515181 1.774798 0.000000 5.938994 2.852132 5.565988 3.401330 4.413263 2.167253 4.323561 2.798903 3.540989 1.108024 2.166747 5.781756 6.328525 4.164184 6.764188 7.686366 4.512776 8.055628 8.443476 4.220715 4.969845 2.398234 4.364039 2.594039 3.798581 3.802483 4.303327 0.000000 6.553052 3.446214 5.526914 3.899529 4.297590 2.200840 3.622457 3.494060 2.840346 1.107981 2.175294 5.022594 5.928256 4.643721 5.732268 7.266594 5.295553 7.109690 7.762007 4.949061 4.776787 2.549405 3.374231 3.811051 4.356457 2.618469 3.796171 1.784764 0.000000 4.751956 2.161210 4.390574 2.897114 2.916046 3.000753 2.706444 3.543689 3.131064 2.197050 1.118562 4.143626 4.906685 2.786784 5.066229 6.291054 3.794413 6.414920 6.920414 3.860818 2.860162 3.985444 2.087423 4.105773 4.429383 3.323667 4.200413 3.083233 2.432228 0.000000 4.092653 2.111844 5.588693 3.426543 4.136668 3.523047 4.259804 3.885194 4.308063 2.174867 1.106773 5.765463 6.367400 2.669238 6.765212 7.776288 2.920312 8.108304 8.534525 4.193350 4.121151 4.301311 3.827214 3.963730 4.962512 4.528221 5.330336 2.402954 2.564216 1.776755 0.000000 6.480743 4.182931 1.021145 2.894494 2.181835 4.628504 3.364611 3.664305 4.256367 5.544362 5.134828 3.254704 2.120141 4.489156 4.508935 2.855353 5.858321 4.898264 4.228414 2.596610 2.541060 5.428249 4.177210 4.443374 3.274913 5.261077 4.160613 6.173274 6.334316 5.064064 6.105457 0.000000 2.564755 2.171723 4.598238 3.136551 3.315815 4.763194 4.105160 4.482444 5.022517 4.136018 2.624459 5.240862 5.462150 1.115120 6.361546 6.729072 2.163454 7.477658 7.625746 3.447456 2.612631 5.824025 3.706573 4.832858 5.292097 5.540131 5.900793 4.646003 4.725948 2.495323 2.752072 4.802098 0.000000 2.642443 2.122849 3.979214 2.540963 3.081150 4.834532 4.406335 3.989637 5.255453 4.612716 3.382777 5.387991 5.159280 1.105814 6.695772 6.328489 2.152651 7.636655 7.470215 2.247215 2.589063 5.841185 4.451063 4.200517 4.613164 6.054717 5.893722 4.944884 5.487506 3.620000 3.734557 3.852569 1.783843 0.000000 9.116161 6.255623 4.492146 5.625350 4.344197 4.979894 2.969586 5.736785 3.450801 5.642868 5.763269 2.174965 3.451153 6.947449 1.096801 3.958790 8.374238 2.189213 3.450533 6.449326 4.642370 5.491951 2.971545 6.808603 5.667860 3.141280 3.519152 6.710543 5.439905 4.972884 6.673896 5.419119 6.560700 7.147044 0.000000 9.097695 6.716687 2.877794 5.396502 4.268991 6.333979 4.592556 5.768667 5.397737 7.506927 7.345739 3.471064 2.192658 7.098252 3.957954 1.095969 8.552097 3.461298 2.189123 5.330070 4.614733 6.918407 5.424096 6.685236 5.069787 6.151747 4.888077 8.282518 8.052493 7.022210 8.398235 2.804652 7.179792 6.530292 5.054731 0.000000 2.146274 2.757382 5.981872 3.784557 4.966881 5.431782 6.058300 4.656991 6.409087 4.766737 3.743726 7.321884 7.237617 2.173415 8.629311 8.488320 1.109183 9.709775 9.637574 3.549940 4.771579 6.201364 6.035341 4.282505 5.511350 7.107425 7.122643 4.556850 5.661008 4.486071 3.508077 5.913645 3.082265 2.464450 8.934137 8.693838 0.000000 2.138691 2.728731 6.413055 4.165931 5.107561 5.272550 5.816610 5.005989 6.154997 4.186326 2.978635 7.207348 7.462173 2.185995 8.366813 8.806478 1.110687 9.590148 9.772699 4.386949 4.806164 6.074853 5.488107 4.803841 6.025603 6.604038 7.067362 4.081110 4.807794 3.585251 2.302975 6.588898 2.554444 3.082649 8.458229 9.214159 1.802016 0.000000 10.862928 8.146922 5.304427 7.222781 5.804688 6.925799 4.838119 7.351212 5.399428 7.864831 7.957964 3.431271 3.913070 8.725870 2.187400 3.457270 10.239030 1.095229 2.179409 7.793347 6.080682 7.354703 5.136009 8.445940 6.954678 5.341054 5.039727 8.887411 7.808339 7.221971 8.940674 5.986676 8.388485 8.656551 2.521906 4.359578 10.719462 10.509065 0.000000 10.845010 8.313149 4.702194 7.121128 5.763683 7.437686 5.417153 7.347152 6.124064 8.587497 8.566120 3.911810 3.420447 8.774013 3.447707 2.174010 10.299617 2.175992 1.096486 7.347995 6.059319 7.911976 6.037011 8.380306 6.704973 6.496695 5.560626 9.506227 8.842241 8.009052 9.620985 5.005867 8.625798 8.400316 4.353499 2.508568 10.608153 10.807122 2.503261 0.000000 0.989490 4.490675 7.498242 5.651164 6.424512 7.360620 7.446686 6.782848 8.099470 6.479562 5.146860 8.623996 8.618281 3.283325 9.820637 9.813387 2.031356 10.889343 10.876850 5.465295 5.841865 8.235555 7.142577 6.582377 7.647457 8.661420 8.933842 6.421024 7.153299 5.531373 4.632441 7.380179 3.498075 3.539273 10.047647 10.036066 2.415671 2.426421 11.836805 11.821498 0.000000 0.7330977 0.2125153 0.1882706 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= 227 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11374 LenP2D= 37130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.00D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -806.178881623642 -806.269909448381 -0.091027824739 -806.502837700058 -0.232928251678 -806.507664593839 -0.004826893781 -806.514258341655 -0.006593747816 -806.515073152115 -0.000814810460 -806.515121630337 -0.000048478222 -806.515126138096 -0.000004507760 -806.515178980726 -0.000052842630 -806.515179659279 -0.000000678553 -806.515179596484 0.000000062795 -806.515180159438 -0.000000562954 -806.515180173471 -0.000000014033 -806.515180173840 -0.000000000368 -806.515180173947 -0.000000000107 -806.515180173970 -0.000000000023 -806.515180174 16 8.027980952232e+02 -4.849311697655e+03 1.753858599919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.31020144e-01 1.40867693e-01 -1.01481284e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000923829 -0.019891206 0.009309894 0.009174769 -0.007519163 0.008927823 0.005686793 0.009577161 0.017117081 -0.009105023 0.001680434 -0.003966745 -0.002220286 -0.006487443 -0.005793863 0.000276360 0.011067998 -0.002846381 -0.000486523 -0.007642749 0.006681363 0.003133503 -0.000634478 -0.008353278 0.004737116 0.012253490 -0.005156147 -0.006283632 0.005388936 -0.000059320 -0.008560696 -0.000371931 -0.005979545 -0.010863876 -0.013935950 -0.007409764 -0.015543621 0.005153570 -0.000102926 -0.007929149 0.011684837 -0.009290900 0.006369713 0.003754815 0.005016451 0.003586946 -0.001738963 -0.003076982 0.005384844 -0.006236172 0.004289523 0.007483696 0.007672399 0.008382467 0.007794381 -0.007973195 -0.005973968 0.001858457 0.004299978 0.008039347 0.001576834 0.001699880 -0.003435491 -0.000465152 -0.005346680 0.002794947 0.001252855 0.000575579 -0.004621934 -0.001516924 -0.001776116 0.001394887 0.001021907 0.000038350 0.001157268 -0.000088713 0.001119788 0.001158845 -0.002215366 -0.001743491 0.000749752 -0.000193645 -0.001666741 -0.000355950 0.000871938 0.000769064 0.001945612 0.001510891 -0.003109213 0.001752798 0.003700725 -0.000582964 -0.000510346 -0.002082880 -0.005942076 -0.005732035 -0.000621421 0.002343022 0.001573523 -0.001969155 0.004832461 -0.001053138 -0.000388940 0.003891981 0.004932900 0.000381131 -0.005140518 -0.005884210 0.004560456 0.005542293 -0.004068876 0.003132662 0.008618092 -0.000545059 0.005548304 0.001275843 0.002382476 0.004324139 -0.001693486 -0.000743486 -0.013757247 -0.003807436 -0.002646615 0.019891206 0.005917180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.525028942462 -806.525048190744 -0.000019248282 -806.525048283467 -0.000000092723 -806.525048379426 -0.000000095959 -806.525048410455 -0.000000031029 -806.525048415108 -0.000000004653 -806.525048415296 -0.000000000187 -806.525048415319 -0.000000000023 -806.525048415328 -0.000000000010 -806.525048415 9 8.023527033560e+02 -4.831013954105e+03 1.744939227198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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0.00022 0.00285 -0.00374 0.00508 -0.00644 0.00529 -0.00607 0.00100 -0.00463 0.00028 -0.04391 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13236 0.85951 0.94456 0.91794 1.03248 1.08025 1.32030 0.27489 0.37638 0.51795 1.15931 0.83095 0.81838 0.76829 1.05535 0.94973 1.02557 0.24896 0.07943 0.14490 1.15918 0.83107 0.81647 0.78833 0.92733 1.11079 1.05662 0.11612 0.35520 0.27160 1.17439 0.81401 0.72800 0.62273 0.81037 0.90997 0.85937 0.07752 0.12334 0.08088 1.17441 0.81396 0.72608 0.63851 0.84405 0.89360 0.83291 -0.01255 0.20396 0.02904 1.17433 0.81413 0.71967 0.59374 0.85111 0.89954 0.86113 0.00345 0.11820 0.01731 1.17431 0.81393 0.71688 0.66146 0.86103 0.85807 0.90579 0.03270 0.00403 0.21395 1.17426 0.81413 0.72082 0.66237 0.93209 0.85333 0.88434 0.20118 0.05789 0.14684 1.17432 0.81412 0.72245 0.66305 0.88706 0.85284 0.90983 0.14652 0.13080 0.19669 1.17429 0.81419 0.72249 0.64283 0.89107 0.86956 0.89958 0.13313 0.13719 0.14484 1.17433 0.81416 0.73070 0.63942 0.93842 0.84880 0.84233 0.20534 0.07155 0.13820 1.17434 0.81386 0.74833 0.41478 0.89909 0.83392 0.87122 -0.10363 0.08645 -0.02210 1.17439 0.81389 0.76506 0.32732 0.87302 0.84498 0.85937 -0.07912 0.12353 0.07210 1.17432 0.81419 0.73620 0.61579 0.86879 0.82477 0.94527 0.06855 0.08752 0.19708 1.17438 0.81405 0.74856 0.56587 0.91012 0.82301 0.88319 0.05293 0.23980 0.22504 1.17431 0.81415 0.74231 0.53968 0.89644 0.84924 0.89187 0.04382 0.24209 0.20597 1.17446 0.81416 0.74788 0.60848 0.88661 0.75221 0.92928 0.12727 0.08336 0.21997 1.17438 0.81420 0.74935 0.52039 0.91332 0.82632 0.87353 0.11272 0.16792 0.11470 1.17443 0.81416 0.75543 0.52763 0.92093 0.81178 0.86414 0.10798 0.16809 0.06503 0.51911 0.26215 0.51926 0.22894 0.51853 0.27623 0.51788 0.24550 0.51319 0.27774 0.51202 0.27947 0.51544 0.28149 0.51304 0.26028 0.51364 0.28615 0.51341 0.29902 0.51672 0.29340 0.51811 0.27725 0.50057 0.23752 0.51156 0.28564 0.51523 0.26323 0.51687 0.24953 0.51531 0.25911 0.51471 0.28258 0.51698 0.28920 0.51639 0.26416 0.51666 0.26581 0.49023 0.16367 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.456613 -0.080868 -0.432692 -0.200591 -0.143967 -0.052597 -0.242138 -0.447254 -0.497671 -0.429166 -0.403262 0.283728 0.225449 -0.332484 -0.436955 -0.399880 -0.343674 -0.266829 -0.209608 0.218739 0.251795 0.205237 0.236622 0.209072 0.208512 0.203076 0.226677 0.200206 0.187566 0.189881 0.204641 0.261907 0.202802 0.221541 0.233606 0.225581 0.202714 0.193821 0.219457 0.217521 0.346097 0.00000 -9.21115272e-01 2.96084164e-01 -2.35039738e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3412 0.7526 -0.5974 2.5307 -104.5710 -116.1892 -111.5521 -2.7486 0.4224 8.6625 6.1997 -5.4184 -0.7813 -2.7486 0.4224 8.6625 -87.0277 12.5879 -10.0910 19.1692 -23.0595 1.2590 14.5871 -2.9469 -19.6635 4.6701 -4682.6525 -1512.1711 -667.7209 142.8466 14.7370 -81.3686 5.7992 39.4466 4.9752 -1246.4336 -1085.1236 -339.9343 68.4738 10.0795 -17.6002 0 -806.5250484 4.489E-9 3.924E-5 4.6093543,-4.0284606,-0.5808937,-2.0435506,0.3140214,6.4403751 C01 [X(C16H22N2O1)] -0.9211153 0.2960842 -0.2350397 @ 0.000013162 -0.000033824 -0.000031074 0.000060722 -0.000021633 -0.000049077 -0.000016294 0.000022326 -0.000167132 -0.000075703 -0.000002122 0.000060332 -0.000072654 0.000062691 0.000038043 -0.000041185 -0.000007611 -0.000004018 0.000003307 -0.000004657 0.000052358 0.000020746 0.000014008 -0.000044729 0.000064899 -0.000012104 0.000018701 0.000002700 0.000010746 0.000030138 -0.000016516 -0.000009139 -0.000037603 -0.000053960 -0.000075665 -0.000100689 0.000047961 0.000064097 0.000136133 -0.000019622 0.000020033 0.000008754 0.000130341 -0.000017243 0.000032967 0.000085622 0.000005087 0.000019294 0.000022317 0.000032654 0.000020814 -0.000080963 0.000070857 0.000077505 -0.000036326 -0.000055153 -0.000095832 -0.000002526 -0.000011439 -0.000005726 0.000032084 -0.000012155 0.000011712 0.000009037 0.000009090 0.000001168 0.000007491 0.000002698 -0.000015147 0.000001607 0.000017072 0.000015421 -0.000005937 -0.000015303 0.000023473 -0.000012068 0.000000865 -0.000008007 -0.000013366 -0.000005938 -0.000001213 -0.000003556 -0.000008350 -0.000007837 0.000002904 -0.000010788 -0.000011656 -0.000015529 0.000003547 0.000004891 0.000006744 0.000006850 0.000010183 -0.000013755 -0.000048242 0.000023510 0.000002670 -0.000022588 0.000018962 0.000015586 0.000034523 -0.000021246 -0.000019372 -0.000002386 -0.000005525 -0.000013717 0.000001326 0.000001439 -0.000002873 -0.000007246 -0.000007727 -0.000013038 -0.000004439 -0.000015603 0.000010540 -0.000013510 -0.000012477 0.000004543 0.000006004 0.000015477 -0.000016022 0.000017058 0.000021041 236.18399999999986 AuxInfo=1/0/N:18,19,15,16,10,11,14,17,9,8,6,12,7,13,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,14.3/rA:41ONNCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s5;s4s6;s6s7;s6;s2s10;s7;s3s12;s2;s12;s13;s1s14;s15;s16s18;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s14;s15;s16;s17;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000288617 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:18,19,15,16,10,11,14,17,9,8,6,12,7,13,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,14.3/rA:41ONNCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s5;s4s6;s6s7;s6;s2s10;s7;s3s12;s2;s12;s13;s1s14;s15;s16s18;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s14;s15;s16;s17;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5131.inp" -scrdir="/scratch/" chk=000288617-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 000288617 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000413 0.000095 0.055810 0.015906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.871226e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1477.1970339527 234 544 234 70 70 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 41 41 41 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 0 236.18399999999986 AuxInfo=1/0/N:18,19,15,16,10,11,14,17,9,8,6,12,7,13,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,14.3/rA:41ONNCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s5;s4s6;s6s7;s6;s2s10;s7;s3s12;s2;s12;s13;s1s14;s15;s16s18;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s14;s15;s16;s17;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.736477 0.000000 6.575973 3.846086 0.000000 4.841221 1.489330 2.535053 0.000000 5.499907 2.555286 1.492025 1.562917 0.000000 6.652239 2.937220 3.857119 2.505066 3.002001 0.000000 6.536652 3.363275 2.395386 2.667941 1.574163 2.636338 0.000000 6.074946 2.470529 3.161340 1.540551 2.554859 1.546740 3.012920 0.000000 7.278909 3.686407 3.294474 3.007226 2.638447 1.551977 1.567054 2.518590 0.000000 5.861705 2.508030 4.832273 2.925492 3.608572 1.553002 3.307546 2.522307 2.625957 0.000000 4.457555 1.483741 4.549294 2.498363 3.110081 2.593751 3.201747 2.958810 3.273981 1.545967 0.000000 7.671816 4.736560 2.317416 3.806833 2.411086 3.889045 1.530388 4.113465 2.544343 4.784243 4.719042 0.000000 7.663492 4.908364 1.408011 3.708071 2.366401 4.406656 2.403159 4.122456 3.362403 5.456778 5.300259 1.426438 0.000000 2.406830 1.479881 4.379394 2.511231 3.174594 4.375693 4.202636 3.822503 4.908001 3.843927 2.476588 5.406891 5.458986 0.000000 8.864691 6.002264 3.637488 5.168117 3.788518 4.873777 2.667290 5.349281 3.359671 5.724925 5.772035 1.401789 2.452756 6.656465 0.000000 8.853453 6.277118 2.547721 5.027001 3.739092 5.693310 3.749539 5.367304 4.586116 6.829253 6.711975 2.471392 1.412035 6.745306 2.862001 0.000000 1.474116 2.487582 5.827917 3.729955 4.658657 5.335408 5.629509 4.784247 6.136659 4.525030 3.247042 6.907291 6.966229 1.536657 8.145311 8.248560 0.000000 9.915270 7.169589 4.210315 6.187947 4.766953 6.066779 3.917588 6.365631 4.582938 7.049531 7.092978 2.437708 2.817913 7.749667 1.422520 2.469583 9.271129 0.000000 9.901094 7.273988 3.781936 6.118528 4.736173 6.398390 4.322637 6.361037 5.070263 7.509010 7.480175 2.815357 2.426621 7.777409 2.456374 1.418194 9.306039 1.414750 0.000000 4.690043 2.092297 2.650761 1.109381 2.170615 3.472843 3.565839 2.174252 3.995355 3.924134 3.414369 4.460683 4.018289 2.641514 5.860113 5.183162 3.712730 6.719058 6.426680 0.000000 4.871691 2.669993 2.139585 2.183208 1.116018 3.889205 2.190474 3.491926 3.520332 4.153508 3.254249 2.882118 2.864097 2.749121 4.136117 4.118254 4.284836 5.082238 5.064938 2.584291 0.000000 7.588030 3.911875 4.671805 3.470178 4.019276 1.108857 3.547543 2.179127 2.154463 2.161422 3.514578 4.614289 5.124325 5.381989 5.444370 6.296620 6.211755 6.565958 6.921118 4.320002 4.964301 0.000000 6.241134 3.407862 3.289787 3.181902 2.202429 3.109547 1.104054 3.711087 2.191228 3.278078 2.911084 2.193647 3.254528 4.060516 2.987176 4.536373 5.428989 4.339654 4.949755 4.135493 2.342635 4.054332 0.000000 6.001383 2.683073 4.107101 2.167518 3.507200 2.198162 4.074392 1.105599 3.491699 2.771071 3.268608 5.217547 5.169502 3.996790 6.450870 6.375968 4.627892 7.462334 7.418447 2.482790 4.322635 2.509338 4.671949 0.000000 6.911585 3.428695 2.819976 2.176747 2.772300 2.193493 3.216129 1.105953 2.704436 3.494972 3.988911 3.937689 3.696486 4.652374 5.134873 4.766214 5.697621 5.959191 5.793564 2.505686 3.828831 2.544873 4.138408 1.795758 0.000000 7.861883 4.391412 4.267611 3.973185 3.545615 2.199541 2.188255 3.492045 1.108019 2.852855 3.627713 2.999849 4.106645 5.573224 3.403379 5.235893 6.737154 4.700443 5.460094 5.015765 4.264379 2.530018 2.372324 4.358402 3.751048 0.000000 8.104258 4.475433 3.227073 3.505172 3.078695 2.160682 2.181968 2.782170 1.107612 3.537871 4.279524 2.548793 3.116901 5.702278 3.245761 4.128174 6.959096 4.225729 4.579142 4.316594 4.082203 2.385381 3.047943 3.748746 2.515180 1.774798 0.000000 5.938993 2.852132 5.565988 3.401330 4.413263 2.167253 4.323561 2.798902 3.540988 1.108024 2.166746 5.781756 6.328525 4.164184 6.764188 7.686365 4.512775 8.055628 8.443476 4.220715 4.969846 2.398235 4.364039 2.594039 3.798581 3.802482 4.303327 0.000000 6.553051 3.446214 5.526913 3.899529 4.297590 2.200840 3.622456 3.494060 2.840346 1.107981 2.175293 5.022593 5.928256 4.643721 5.732268 7.266593 5.295553 7.109690 7.762007 4.949062 4.776787 2.549406 3.374231 3.811051 4.356457 2.618468 3.796171 1.784765 0.000000 4.751955 2.161210 4.390574 2.897114 2.916046 3.000753 2.706444 3.543689 3.131064 2.197050 1.118562 4.143626 4.906685 2.786784 5.066229 6.291054 3.794412 6.414920 6.920415 3.860818 2.860162 3.985444 2.087424 4.105773 4.429383 3.323667 4.200413 3.083233 2.432228 0.000000 4.092653 2.111844 5.588692 3.426543 4.136668 3.523046 4.259803 3.885193 4.308062 2.174866 1.106772 5.765462 6.367400 2.669238 6.765212 7.776287 2.920312 8.108304 8.534525 4.193350 4.121152 4.301311 3.827213 3.963730 4.962511 4.528220 5.330335 2.402954 2.564216 1.776754 0.000000 6.480743 4.182931 1.021145 2.894494 2.181835 4.628504 3.364611 3.664305 4.256367 5.544362 5.134828 3.254704 2.120141 4.489155 4.508935 2.855353 5.858321 4.898263 4.228414 2.596610 2.541059 5.428249 4.177209 4.443374 3.274913 5.261076 4.160612 6.173274 6.334315 5.064064 6.105456 0.000000 2.564754 2.171723 4.598238 3.136551 3.315816 4.763195 4.105161 4.482444 5.022518 4.136018 2.624460 5.240863 5.462151 1.115120 6.361546 6.729072 2.163453 7.477658 7.625746 3.447457 2.612632 5.824026 3.706574 4.832859 5.292097 5.540131 5.900793 4.646003 4.725948 2.495323 2.752072 4.802099 0.000000 2.642442 2.122849 3.979214 2.540963 3.081150 4.834533 4.406336 3.989637 5.255453 4.612717 3.382777 5.387991 5.159281 1.105814 6.695772 6.328489 2.152651 7.636654 7.470215 2.247215 2.589064 5.841186 4.451063 4.200518 4.613164 6.054717 5.893722 4.944884 5.487507 3.620001 3.734558 3.852569 1.783844 0.000000 9.116161 6.255623 4.492146 5.625350 4.344197 4.979895 2.969586 5.736785 3.450802 5.642869 5.763269 2.174965 3.451153 6.947449 1.096801 3.958789 8.374238 2.189213 3.450533 6.449326 4.642370 5.491951 2.971546 6.808604 5.667860 3.141281 3.519153 6.710544 5.439906 4.972885 6.673896 5.419118 6.560701 7.147044 0.000000 9.097695 6.716687 2.877795 5.396501 4.268990 6.333980 4.592556 5.768667 5.397737 7.506927 7.345739 3.471064 2.192658 7.098252 3.957954 1.095969 8.552097 3.461298 2.189123 5.330070 4.614733 6.918406 5.424096 6.685236 5.069788 6.151747 4.888077 8.282518 8.052493 7.022210 8.398235 2.804652 7.179793 6.530292 5.054732 0.000000 2.146273 2.757382 5.981873 3.784558 4.966881 5.431782 6.058300 4.656992 6.409087 4.766738 3.743727 7.321885 7.237618 2.173416 8.629311 8.488320 1.109184 9.709775 9.637574 3.549940 4.771580 6.201364 6.035341 4.282506 5.511350 7.107425 7.122643 4.556850 5.661009 4.486071 3.508078 5.913645 3.082265 2.464451 8.934137 8.693838 0.000000 2.138691 2.728731 6.413054 4.165930 5.107560 5.272549 5.816610 5.005989 6.154996 4.186325 2.978635 7.207348 7.462172 2.185995 8.366813 8.806478 1.110687 9.590147 9.772699 4.386949 4.806164 6.074853 5.488107 4.803840 6.025602 6.604037 7.067362 4.081110 4.807794 3.585251 2.302975 6.588898 2.554444 3.082649 8.458229 9.214158 1.802016 0.000000 10.862928 8.146922 5.304427 7.222781 5.804688 6.925800 4.838119 7.351212 5.399429 7.864832 7.957964 3.431271 3.913070 8.725870 2.187400 3.457270 10.239030 1.095229 2.179409 7.793348 6.080682 7.354703 5.136010 8.445940 6.954679 5.341055 5.039727 8.887411 7.808339 7.221972 8.940673 5.986676 8.388485 8.656551 2.521906 4.359578 10.719462 10.509065 0.000000 10.845010 8.313148 4.702195 7.121128 5.763683 7.437687 5.417153 7.347152 6.124064 8.587498 8.566120 3.911810 3.420447 8.774013 3.447707 2.174011 10.299617 2.175992 1.096486 7.347995 6.059319 7.911976 6.037011 8.380306 6.704973 6.496695 5.560627 9.506227 8.842240 8.009052 9.620985 5.005867 8.625799 8.400316 4.353499 2.508568 10.608153 10.807122 2.503261 0.000000 0.989490 4.490675 7.498241 5.651164 6.424512 7.360620 7.446686 6.782848 8.099470 6.479561 5.146860 8.623996 8.618281 3.283325 9.820637 9.813387 2.031356 10.889342 10.876850 5.465294 5.841865 8.235555 7.142577 6.582377 7.647456 8.661419 8.933841 6.421023 7.153299 5.531372 4.632441 7.380179 3.498074 3.539272 10.047647 10.036065 2.415670 2.426421 11.836805 11.821498 0.000000 C16H22N2O 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 0 236.18399999999986 AuxInfo=1/0/N:18,19,15,16,10,11,14,17,9,8,6,12,7,13,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,14.3/rA:41ONNCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s5;s4s6;s6s7;s6;s2s10;s7;s3s12;s2;s12;s13;s1s14;s15;s16s18;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s14;s15;s16;s17;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7330978 0.2125153 0.1882706 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= 12561 NPrTT= 63300 LenC2= 11374 LenP2D= 37130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.00D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -806.203549140501 -806.290626174488 -0.087077033987 -806.511373954209 -0.220747779721 -806.516878060216 -0.005504106008 -806.523938789584 -0.007060729367 -806.524848142518 -0.000909352934 -806.524903617614 -0.000055475096 -806.524909459253 -0.000005841639 -806.525096630039 -0.000187170785 -806.525096692853 -0.000000062814 -806.525097072348 -0.000000379495 -806.525097304589 -0.000000232241 -806.525097316307 -0.000000011718 -806.525097316659 -0.000000000352 -806.525097316732 -0.000000000074 -806.525097316758 -0.000000000026 -806.525097317 16 8.023525537042e+02 -4.831014008025e+03 1.744939323051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502068. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.39D+02 7.90D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 8.07D+01 1.71D+00. 123 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 2.92D-01 8.83D-02. 123 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 5.63D-05 7.14D-04. 65 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.79D-08 1.41D-05. 3 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.81D-12 1.15D-07. 1 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.24D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 561 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.142 8.304 158.072 8.575 -16.843 147.380 376.629 12.479 268.410 26.367 -54.796 289.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3885.700S 2018-04-14T09:45:10.000+02:00 -18.75703 -14.00176 -13.98505 -9.93871 -9.93112 -9.92935 -9.92604 -9.91575 -9.91553 -9.90583 -9.89685 -9.89354 -9.89329 -9.89275 -9.89072 -9.88950 -9.88709 -9.88529 -9.88160 -0.92164 -0.86289 -0.83740 -0.75133 -0.74218 -0.70131 -0.68945 -0.66796 -0.65125 -0.64024 -0.61488 -0.57130 -0.56112 -0.54000 -0.53038 -0.51984 -0.51217 -0.47124 -0.46466 -0.44772 -0.43711 -0.42462 -0.41870 -0.41136 -0.40342 -0.39517 -0.38928 -0.37520 -0.37266 -0.36690 -0.35935 -0.35021 -0.34281 -0.33861 -0.33278 -0.32566 -0.31392 -0.30898 -0.30232 -0.29987 -0.29433 -0.28371 -0.27766 -0.26331 -0.26030 -0.25415 -0.24518 -0.21607 -0.20800 -0.16321 -0.15367 -0.02412 -0.00867 0.03371 0.06319 0.07218 0.08642 0.09026 0.09825 0.10259 0.11083 0.11608 0.11844 0.12118 0.12712 0.13175 0.13690 0.13919 0.14018 0.14330 0.15157 0.16193 0.16525 0.17011 0.17810 0.17947 0.18014 0.18333 0.18972 0.19279 0.19751 0.20297 0.21453 0.21893 0.22348 0.22894 0.23293 0.23680 0.23797 0.25150 0.25664 0.26011 0.26308 0.28080 0.28590 0.28845 0.29439 0.30497 0.31751 0.31982 0.32629 0.33266 0.33292 0.34067 0.35278 0.35361 0.36290 0.36764 0.37368 0.37473 0.38218 0.39314 0.39843 0.40735 0.40935 0.41651 0.41814 0.42494 0.43403 0.44251 0.44862 0.45987 0.46943 0.48319 0.48431 0.48706 0.50119 0.50628 0.51084 0.51569 0.53391 0.55281 0.55469 0.56769 0.59175 0.59685 0.60502 0.62498 0.63542 0.63914 0.64595 0.66321 0.67484 0.70869 0.73151 0.73964 0.75359 0.76140 0.77338 0.80870 0.83160 0.83571 0.86613 0.87677 0.88926 0.89900 0.91813 0.92492 0.92833 0.93950 0.95503 0.96915 0.97843 0.98883 0.99922 1.01598 1.03868 1.04598 1.06680 1.07374 1.08620 1.09825 1.11177 1.13087 1.14315 1.14594 1.15853 1.16769 1.18186 1.20168 1.20840 1.22950 1.23878 1.25088 1.26562 1.30824 1.31159 1.35808 1.39797 1.41927 1.47645 1.48033 1.54565 1.62448 1.65355 1.65841 22.35055 22.48735 22.52370 22.55714 22.58806 22.59651 22.60279 22.64382 22.65924 22.67353 22.68557 22.69576 22.69694 22.70319 22.74193 22.80370 31.56912 31.57838 41.47758 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.456619 -0.080894 -0.432793 -0.200850 -0.143765 -0.052860 -0.242018 -0.447282 -0.497423 -0.429329 -0.402933 0.283541 0.225583 -0.332482 -0.436897 -0.399969 -0.343672 -0.266802 -0.209608 0.218759 0.251808 0.205282 0.236576 0.209163 0.208503 0.203044 0.226620 0.200275 0.187606 0.189825 0.204575 0.261901 0.202788 0.221535 0.233619 0.225594 0.202714 0.193819 0.219446 0.217527 0.346094 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 O N N C C C C C C C C C C C C C C C C -0.110525 -0.080894 -0.170893 0.017909 0.108043 0.152422 -0.005442 -0.029617 -0.067759 -0.041447 -0.008532 0.283541 0.225583 0.091841 -0.203279 -0.174375 0.052861 -0.047356 0.007919 0.00000 9.06868668e-01 3.09087389e-01 2.70734162e-01 2.41141922e+02 8.30351068e+00 1.58071576e+02 8.57530380e+00 -1.68434782e+01 1.47379649e+02 -11.7156 -0.0005 0.0004 0.0007 3.3899 11.8662 39.7960 58.7859 76.5473 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.7667 58.7689 76.5292 82.6741 85.7591 136.7149 154.8042 218.2140 247.4540 250.2895 259.9381 280.0367 300.8129 327.2835 353.2764 370.9517 405.5465 413.4024 441.1402 454.0948 469.2775 520.4677 542.2426 557.9064 597.4908 606.7434 635.6517 719.6076 730.7842 747.4641 749.7878 760.1663 778.4649 811.1475 815.1275 827.1987 846.3973 866.0238 879.1273 909.0809 923.5463 940.9291 963.4120 971.3032 977.0066 992.2508 1007.4806 1017.7576 1019.8346 1036.9644 1058.5437 1063.6561 1085.5539 1103.9794 1110.7029 1112.9407 1125.6412 1136.4636 1158.3121 1167.0366 1177.1450 1184.9472 1209.0231 1209.6808 1222.6242 1241.9580 1257.6221 1264.3727 1266.9367 1288.6135 1292.3680 1295.3359 1306.3961 1312.1031 1328.8347 1333.4210 1338.2392 1348.5510 1352.6368 1355.0863 1365.8842 1378.4305 1381.8053 1412.2992 1424.4691 1449.6039 1457.3635 1458.2098 1467.3433 1470.7337 1481.7213 1483.7153 1499.9065 1602.5990 1623.5982 2861.0864 2890.5703 2910.1472 2950.0185 2967.3166 2973.6094 2975.7255 2988.2241 3004.5431 3005.9035 3013.0710 3017.7690 3034.8780 3042.2425 3044.2428 3061.1771 3117.9285 3124.1452 3140.0419 3160.3168 3547.9467 3577.0549 4.7952 4.8429 2.4502 3.6608 3.0754 3.3155 3.7623 3.6831 2.8291 3.3629 1.1705 4.0640 3.3515 2.6181 3.0890 1.8470 2.4803 3.1322 3.0880 1.8920 2.2928 4.0138 3.7897 3.7369 5.7171 3.7446 4.5531 3.8311 3.1270 1.6152 2.3182 3.7827 2.5795 1.3065 2.7761 1.8658 1.4137 3.5665 2.4730 2.2994 1.5609 2.4350 1.2990 6.5137 2.5240 2.2169 2.2512 2.2517 2.1316 2.4204 2.1481 1.9815 1.9897 1.8027 1.3961 1.6537 1.8623 2.2269 1.4225 1.0835 1.1704 2.3429 1.2160 1.2528 1.2925 1.3407 1.5143 1.7397 1.6879 1.5401 1.2388 1.5381 1.8215 1.3467 1.4548 1.3771 1.4792 1.3892 1.3540 1.4475 1.4702 1.8700 1.4794 1.4501 2.5099 1.0922 1.0911 2.4945 1.0785 1.0914 1.1257 2.9645 1.0956 6.4654 7.1953 1.0718 1.0822 1.0691 1.0564 1.0692 1.0819 1.0608 1.0719 1.0879 1.0824 1.0840 1.0910 1.1016 1.0975 1.0964 1.1034 1.0853 1.0895 1.0941 1.0998 1.0777 1.0666 0.0045 0.0099 0.0085 0.0147 0.0133 0.0365 0.0531 0.1033 0.1021 0.1241 0.0466 0.1878 0.1787 0.1652 0.2271 0.1497 0.2403 0.3154 0.3541 0.2299 0.2975 0.6406 0.6565 0.6853 1.2025 0.8122 1.0839 1.1689 0.9839 0.5317 0.7679 1.2879 0.9210 0.5065 1.0868 0.7522 0.5967 1.5760 1.1261 1.1196 0.7844 1.2702 0.7104 3.6207 1.4195 1.2860 1.3463 1.3742 1.3062 1.5335 1.4181 1.3208 1.3814 1.2944 1.0148 1.2069 1.3903 1.6946 1.1245 0.8695 0.9555 1.9382 1.0472 1.0802 1.1383 1.2185 1.4111 1.6386 1.5963 1.5068 1.2190 1.5205 1.8316 1.3660 1.5136 1.4426 1.5608 1.4885 1.4596 1.5661 1.6160 2.0934 1.6643 1.7041 3.0006 1.3522 1.3653 3.1252 1.3682 1.3910 1.4561 3.8450 1.4522 9.7835 11.1753 5.1693 5.3273 5.3347 5.4165 5.5470 5.6366 5.5342 5.6393 5.7864 5.7624 5.7981 5.8538 5.9780 5.9845 5.9865 6.0922 6.2162 6.2654 6.3557 6.4720 7.9929 8.0411 0.2198 1.2478 5.0551 0.1569 7.0560 0.9133 0.2436 1.8556 20.6139 7.3770 137.8925 6.5585 2.7392 1.6117 1.1053 0.6991 5.9339 1.1280 19.3127 87.6107 74.2692 2.8294 5.8506 1.1655 7.9144 1.7743 4.0966 5.7154 11.9516 71.9527 17.1319 9.3884 1.9913 1.1484 0.4256 2.6098 1.9037 2.9623 0.3077 6.2295 6.2055 6.4480 0.2696 93.8025 24.0558 4.3006 17.8726 4.7095 21.6202 1.7486 12.6813 30.3434 8.9513 8.4043 9.4807 2.6934 9.8239 36.3862 2.7112 1.3077 5.9323 2.1342 3.6687 35.2864 9.5921 30.6132 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