Gaussian 09 GINC-KIMIK2069 CBGUSER 000100932 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.2108999999998 0 1 AuxInfo=1/0/N:17,15,23,16,21,18,24,9,10,14,20,11,12,19,22,7,8,13,5,4,6,1,2,3/E:(8,9)(12,13)(16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,14.3,15.3,18.3,22.1,23.1,24.1/rA:47O1O1O1NNNCCCCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s7;s8s9;s5s7;s5s8;s1s4;s5;s13;s14;s15;s16;s18;s19;s19;s6s20;s21;s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s17;s17;s18;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7981.inp" -scrdir="/scratch/" chk=000100932.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100932 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 13 6 6 7 8 13 11 12 14 22 9 11 25 10 12 26 10 27 28 29 30 31 32 33 34 15 16 35 36 17 37 38 18 39 40 41 42 19 43 20 21 22 44 23 45 24 24 46 47 1.2321 1.2542 1.2541 1.4554 1.4516 1.3779 1.4781 1.478 1.4587 1.4201 1.5364 1.5463 1.0924 1.535 1.5459 1.0941 1.5429 1.0946 1.0967 1.0967 1.0946 1.0961 1.0981 1.0983 1.0964 1.5064 1.5 1.0974 1.0979 1.5099 1.0945 1.0947 1.3426 1.0863 1.0947 1.0954 1.0955 1.4725 1.0878 1.3859 1.3859 1.3948 1.0876 1.3947 1.0854 1.3949 1.395 1.0862 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 A89 A90 7 7 8 11 11 12 2 2 3 4 4 4 9 9 11 4 4 4 10 10 12 7 7 7 10 10 27 8 8 8 9 9 29 5 5 5 7 7 31 5 5 5 8 8 33 1 1 4 5 5 5 16 16 35 13 13 13 17 17 37 14 14 18 15 15 15 40 40 41 16 16 19 18 18 20 19 19 22 19 19 23 6 6 20 21 21 24 22 22 23 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 13 13 12 14 14 3 22 22 9 11 25 11 25 25 10 12 26 12 26 26 10 27 28 27 28 28 9 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 4 15 15 16 35 36 35 36 36 17 37 38 37 38 38 18 39 39 40 41 42 41 42 42 19 43 43 20 21 21 22 44 44 23 45 45 20 24 24 24 46 46 23 47 47 105.507 129.3043 124.4851 112.9352 111.4932 111.498 122.5449 118.7308 118.7243 101.9283 106.6023 113.0373 111.647 112.3737 110.8308 102.0617 106.6673 112.0917 111.7702 112.9384 110.8509 104.5702 113.0782 110.0546 112.5828 108.9333 107.5684 104.515 110.0792 113.1008 108.9464 112.5917 107.5553 111.6815 110.3851 110.2242 107.5565 108.9557 107.9225 111.6476 110.1358 109.274 108.9111 109.028 107.7559 124.0354 120.3572 115.6058 111.5247 109.5016 110.8175 107.0594 111.0745 106.663 110.014 109.3899 109.2905 109.9876 109.1497 108.9886 123.2463 115.2162 121.5019 110.1726 111.494 111.5419 107.7279 107.7541 107.9907 125.2508 119.0111 115.7361 119.3905 119.3221 121.2874 119.3573 119.4743 121.1684 119.3626 123.1678 117.4545 120.0322 119.9704 119.9974 119.9934 120.0144 119.9914 120.002 122.0658 117.9321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 2 2 3 3 4 4 4 11 11 11 25 25 25 4 4 4 9 9 9 25 25 25 4 4 4 12 12 12 26 26 26 4 4 4 10 10 10 26 26 26 7 7 7 27 27 27 28 28 28 1 1 1 4 4 4 5 5 35 35 36 36 13 13 13 37 37 37 38 38 38 14 14 39 39 16 16 43 43 18 18 21 21 18 18 20 20 19 19 44 44 19 19 45 45 6 6 20 20 21 21 46 46 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 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 22 22 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 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 24 24 24 24 9 11 25 9 11 25 10 12 26 10 12 26 1 15 1 15 7 31 32 7 31 32 8 33 34 8 33 34 16 35 36 16 35 36 20 24 20 24 10 27 28 10 27 28 10 27 28 5 31 32 5 31 32 5 31 32 9 29 30 9 29 30 9 29 30 5 33 34 5 33 34 5 33 34 8 29 30 8 29 30 8 29 30 17 37 38 17 37 38 18 39 18 39 18 39 40 41 42 40 41 42 40 41 42 19 43 19 43 20 21 20 21 22 44 22 44 23 45 23 45 6 24 6 24 24 46 24 46 23 47 23 47 22 47 22 47 45.2173 -71.9387 166.0541 -144.2141 98.6298 -23.3773 -45.3533 72.025 -166.4744 143.4957 -99.126 22.3746 180.0 0.4605 -11.0441 169.4164 -46.0549 -165.6613 75.2108 -172.5168 67.8768 -51.2512 46.0666 -75.0591 166.7561 172.526 51.4003 -66.7845 -60.0093 -178.3185 64.2885 172.7457 54.4365 -62.9565 179.9689 -0.0111 -0.0547 179.9654 -26.2351 -149.0581 90.6224 87.22 -35.603 -155.9225 -147.5328 89.6443 -30.6753 58.5729 179.8346 -63.4256 -51.9373 69.3244 -173.9359 -178.0357 -56.774 59.9657 26.5265 -90.3281 149.3364 -87.1236 156.0218 35.6863 147.0595 30.2049 -90.1306 -58.7374 63.0975 -179.5704 52.0223 173.8572 -68.8107 178.9778 -59.1873 58.1447 -0.1241 117.5101 -123.2646 123.0202 -119.3455 -0.1202 -117.7526 -0.1183 119.107 -1.0114 119.9099 -120.8381 178.5464 -60.5324 58.7197 120.3911 -61.7516 -119.8463 58.011 -3.7621 174.0952 -179.6791 60.7622 -60.0566 59.7592 -59.7994 179.3818 -59.7669 -179.3256 59.8556 179.1974 -0.2622 1.4711 -177.9885 -160.0173 19.9988 19.4581 -160.5258 -179.9931 0.1125 -0.0094 -179.9039 179.9834 1.4384 -0.0003 -178.5453 -179.9712 0.0088 -0.0786 179.9014 0.0106 -179.6755 178.6381 -1.048 179.9814 -0.0978 0.0014 179.9223 -0.0112 -179.9353 179.675 -0.2491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 14427 LenP2D= 44805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.49D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00183 0.00399 0.00442 0.00651 0.00744 0.00779 0.00895 0.01121 0.01425 0.01554 0.01671 0.01904 0.01948 0.02002 0.02005 0.02119 0.02156 0.02156 0.02161 0.02177 0.02200 0.02218 0.02244 0.02820 0.03230 0.03435 0.03605 0.03774 0.04361 0.04443 0.04842 0.04928 0.05062 0.05306 0.05396 0.05507 0.05558 0.05728 0.05775 0.05787 0.05882 0.06082 0.06633 0.06943 0.07031 0.07176 0.08589 0.08795 0.08923 0.09133 0.09262 0.09469 0.09652 0.09764 0.09856 0.10076 0.12900 0.13274 0.14925 0.15295 0.15640 0.15844 0.15992 0.16000 0.16004 0.16012 0.16021 0.16054 0.16155 0.17495 0.17610 0.21797 0.22001 0.22034 0.22123 0.22484 0.22739 0.23674 0.23837 0.24940 0.25001 0.25008 0.25084 0.25504 0.25882 0.26132 0.26195 0.26802 0.28125 0.29192 0.30024 0.31420 0.32058 0.32569 0.32796 0.33893 0.33907 0.33967 0.33996 0.34054 0.34080 0.34126 0.34180 0.34190 0.34216 0.34254 0.34288 0.34300 0.34322 0.34345 0.34498 0.34624 0.34767 0.35085 0.35111 0.35180 0.35251 0.35300 0.35427 0.35669 0.36728 0.37819 0.40927 0.42444 0.43418 0.46481 0.47117 0.48023 0.48516 0.49507 0.57088 0.81723 0.84283 0.89808 RFO step: Lambda=-3.29024600D-08. 1 2 3 0.00119619 0.00000108 0.00000000 0.00000056 0.00000024 0.00000024 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 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 A87 A88 A89 A90 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 2.40564 2.43943 2.44006 2.80493 2.80570 2.61537 2.80653 2.81316 2.79719 2.80976 2.94597 2.93542 2.08109 2.94190 2.93059 2.07983 2.96285 2.08382 2.08634 2.08550 2.08349 2.08959 2.11821 2.11176 2.09090 2.90881 2.85831 2.09789 2.11581 2.90806 2.09668 2.09508 2.57496 2.07768 2.08837 2.08386 2.08441 2.79166 2.07962 2.68272 2.69629 2.66193 2.06807 2.66376 2.06918 2.66539 2.66831 2.06885 2.06492 1.82028 2.28031 2.16593 1.97699 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0.00003 -0.00003 -0.00003 0.00003 -0.00006 0.00000 2.40557 2.43952 2.44015 2.80506 2.80565 2.61553 2.80636 2.81297 2.79688 2.80966 2.94595 2.93539 2.08110 2.94194 2.93058 2.07983 2.96283 2.08383 2.08634 2.08549 2.08349 2.08962 2.11827 2.11180 2.09093 2.90886 2.85840 2.09792 2.11589 2.90808 2.09671 2.09504 2.57496 2.07769 2.08837 2.08385 2.08442 2.79165 2.07962 2.68274 2.69632 2.66194 2.06807 2.66374 2.06918 2.66540 2.66830 2.06886 2.06492 1.82028 2.27993 2.16570 1.97717 1.97802 1.97832 2.16385 2.05915 2.06019 1.78159 1.87372 1.95408 1.94526 1.98000 1.92268 1.78242 1.86984 1.91709 1.95033 2.00560 1.92853 1.82127 1.93618 1.92096 1.95109 1.93887 1.89516 1.82405 1.92084 1.93717 1.93870 1.94674 1.89607 1.91831 1.89526 1.95350 1.92561 1.89337 1.87756 1.91567 1.96592 1.88968 1.88709 1.92089 1.88436 2.11557 2.13877 2.02872 1.95358 1.86558 1.96484 1.89812 1.91685 1.86070 1.95727 1.89891 1.90648 1.92136 1.92442 1.85225 2.16805 1.99579 2.11930 1.92852 1.93244 1.93508 1.90082 1.89805 1.86741 2.21752 2.05507 2.01059 2.06954 2.15441 2.05924 2.09088 2.11479 2.07751 2.11607 2.08837 2.07874 2.07105 2.07442 2.13772 2.10777 2.09014 2.08527 2.05466 2.09234 2.13617 0.80867 -1.23874 2.93218 -2.52992 1.70586 -0.40640 -0.80651 1.24541 -2.94248 2.51540 -1.71586 0.37944 -2.98534 0.17307 -0.07480 3.08361 -0.87961 -2.98754 1.22552 3.11791 1.00999 -1.06014 0.88660 -1.21696 2.98376 -3.11107 1.06855 -1.01391 -1.19076 3.01587 0.97855 2.80733 0.73078 -1.30654 -3.14144 0.00070 -0.00032 -3.14137 -0.47852 -2.58230 1.60303 1.51679 -0.58699 -2.68485 -2.58409 1.59531 -0.50254 1.05354 -3.14011 -1.08750 -0.88378 1.20576 -3.02482 -3.09772 -1.00818 1.04442 0.47268 -1.61019 2.57345 -1.52070 2.67962 0.58007 2.54705 0.46418 -1.63537 -1.06590 1.08477 3.13920 0.87275 3.02342 -1.20533 3.12931 -1.00321 1.05123 0.00353 2.07430 -2.09084 2.09730 -2.11511 0.00294 -2.06586 0.00491 2.12296 -0.07496 2.05467 -2.21376 3.04957 -1.10399 0.91076 2.28272 -0.86936 -1.94324 1.18787 0.08688 -3.06520 3.10734 0.99985 -1.07010 0.99056 -1.11693 3.09631 -1.04725 3.12845 1.05850 3.10741 -0.03516 -0.02298 3.11763 3.10246 -0.03981 -0.03817 3.10274 -3.13754 0.00327 0.00470 -3.13767 3.13636 -0.00978 -0.00591 3.13114 3.14107 -0.00109 0.00024 3.14126 0.00344 3.14149 -3.13362 0.00442 3.13954 0.00064 -0.00148 -3.14039 0.00031 3.13914 -3.13775 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.004707 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.893788e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 13 6 6 7 8 13 11 12 14 22 9 11 25 10 12 26 10 27 28 29 30 31 32 33 34 15 16 35 36 17 37 38 18 39 40 41 42 19 43 20 21 22 44 23 45 24 24 46 47 1.273 1.2909 1.2912 1.4843 1.4847 1.384 1.4852 1.4887 1.4802 1.4869 1.5589 1.5534 1.1013 1.5568 1.5508 1.1006 1.5679 1.1027 1.104 1.1036 1.1025 1.1058 1.1209 1.1175 1.1065 1.5393 1.5126 1.1102 1.1196 1.5389 1.1095 1.1087 1.3626 1.0995 1.1051 1.1027 1.103 1.4773 1.1005 1.4196 1.4268 1.4086 1.0944 1.4096 1.095 1.4105 1.412 1.0948 1.0927 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 A89 A90 7 7 8 11 11 12 2 2 3 4 4 4 9 9 11 4 4 4 10 10 12 7 7 7 10 10 27 8 8 8 9 9 29 5 5 5 7 7 31 5 5 5 8 8 33 1 1 4 5 5 5 16 16 35 13 13 13 17 17 37 14 14 18 15 15 15 40 40 41 16 16 19 18 18 20 19 19 22 19 19 23 6 6 20 21 21 24 22 22 23 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 13 13 12 14 14 3 22 22 9 11 25 11 25 25 10 12 26 12 26 26 10 27 28 27 28 28 9 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 4 15 15 16 35 36 35 36 36 17 37 38 37 38 38 18 39 39 40 41 42 41 42 42 19 43 43 20 21 21 22 44 44 23 45 45 20 24 24 24 46 46 23 47 47 104.2946 130.6519 124.0984 113.2734 113.3235 113.3386 123.9808 117.9798 118.0394 102.0835 107.3506 111.9604 111.4569 113.4457 110.1605 102.1281 107.1284 109.8334 111.7491 114.9125 110.5027 104.3498 110.9376 110.0653 111.7875 111.0859 108.5855 104.5103 110.0561 110.9962 111.0771 111.5383 108.6362 109.9091 108.5855 111.9236 110.3326 108.4793 107.5866 109.76 112.6333 108.2648 108.1234 110.0639 107.9711 121.2155 122.5389 116.2385 111.926 106.8842 112.5728 108.7582 109.8341 106.6157 112.1454 108.8073 109.2291 110.0866 110.2556 106.125 124.2199 114.3524 121.425 110.4943 110.7226 110.8736 108.9069 108.751 106.994 127.0541 117.7471 115.1988 118.5767 123.4357 117.9875 119.7977 121.1683 119.0339 121.2416 119.6577 119.1002 118.6618 118.8554 122.4828 120.7653 119.7553 119.479 117.7243 119.8833 122.3922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 2 2 3 3 4 4 4 11 11 11 25 25 25 4 4 4 9 9 9 25 25 25 4 4 4 12 12 12 26 26 26 4 4 4 10 10 10 26 26 26 7 7 7 27 27 27 28 28 28 1 1 1 4 4 4 5 5 35 35 36 36 13 13 13 37 37 37 38 38 38 14 14 39 39 16 16 43 43 18 18 21 21 18 18 20 20 19 19 44 44 19 19 45 45 6 6 20 20 21 21 46 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 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 22 22 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 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 24 24 24 9 11 25 9 11 25 10 12 26 10 12 26 1 15 1 15 7 31 32 7 31 32 8 33 34 8 33 34 16 35 36 16 35 36 20 24 20 24 10 27 28 10 27 28 10 27 28 5 31 32 5 31 32 5 31 32 9 29 30 9 29 30 9 29 30 5 33 34 5 33 34 5 33 34 8 29 30 8 29 30 8 29 30 17 37 38 17 37 38 18 39 18 39 18 39 40 41 42 40 41 42 40 41 42 19 43 19 43 20 21 20 21 22 44 22 44 23 45 23 45 6 24 6 24 24 46 24 46 23 47 23 47 22 47 22 46.3237 -70.9866 167.9953 -144.7648 97.9249 -23.0933 -46.2047 71.3645 -168.5843 143.9443 -98.4865 21.5647 -171.2082 9.7431 -4.2149 176.7364 -50.4081 -171.1834 70.1995 178.6663 57.8911 -60.7261 50.8064 -69.7167 170.9675 -178.2755 61.2014 -58.1144 -68.2487 172.7754 56.0446 160.8582 41.8823 -74.8486 -179.9929 0.0404 -0.0192 -179.9859 -27.4085 -147.9448 91.8527 86.9112 -33.6251 -153.8276 -148.0523 91.4114 -28.7911 60.3769 -179.9065 -62.2882 -50.628 69.0886 -173.2931 -177.4774 -57.7608 59.8575 27.0836 -92.253 147.4492 -87.1246 153.5387 33.241 145.9287 26.5921 -93.7057 -61.0768 62.1417 179.8622 50.0015 173.22 -69.0594 179.3005 -57.481 60.2396 0.1947 118.84 -119.8082 120.1611 -121.1937 0.1582 -118.3729 0.2724 121.6243 -4.1887 117.8379 -126.7245 174.8462 -63.1272 52.3105 130.7564 -49.8338 -111.3811 68.0287 4.9484 -175.6417 178.0473 57.2996 -61.3012 56.7532 -63.9945 177.4047 -60.0009 179.2513 60.6505 178.0518 -2.0099 -1.3182 178.6202 177.7106 -2.3322 -2.2291 177.7281 -179.7675 0.1867 0.273 -179.7729 179.7003 -0.5647 -0.3422 179.3928 179.9709 -0.0637 0.0158 179.9812 0.1982 179.9934 -179.5383 0.2569 179.8787 0.0358 -0.0866 -179.9295 0.0196 179.8583 -179.7762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2108999999998 AuxInfo=1/0/N:17,15,23,16,21,18,24,9,10,14,20,11,12,19,22,7,8,13,5,4,6,1,2,3/E:(8,9)(12,13)(16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,14.3,15.3,18.3,22.1,23.1,24.1/rA:47O1O1O1NNNCCCCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s7;s8s9;s5s7;s5s8;s1s4;s5;s13;s14;s15;s16;s18;s19;s19;s6s20;s21;s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s17;s17;s18;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.126887 0.000000 11.823282 2.199557 0.000000 2.305914 11.522686 10.489153 0.000000 4.692957 9.459388 8.496314 2.850511 0.000000 11.992554 1.254153 1.254136 10.457979 8.387403 0.000000 3.680635 10.485824 9.657036 1.455369 2.502953 9.493340 0.000000 2.902592 11.855849 10.839183 1.451643 2.501943 10.780833 2.314096 0.000000 4.526561 11.112518 10.500223 2.324397 2.928899 10.193627 1.536366 2.433912 0.000000 4.131150 11.997190 11.244591 2.322684 2.930342 11.015758 2.435876 1.535028 1.542869 0.000000 4.416293 9.167969 8.251433 2.407354 1.478084 8.126142 1.546349 2.844282 2.550371 3.211242 0.000000 3.747888 10.800803 9.690034 2.405037 1.477961 9.687138 2.845205 1.545863 3.209672 2.550721 2.464081 0.000000 1.232081 12.151786 10.960043 1.377949 3.948230 11.054082 2.560756 2.504218 3.605121 3.577740 3.388245 3.342668 0.000000 5.688602 8.497430 7.406131 4.134685 1.458718 7.379106 3.801410 3.800598 4.336365 4.337793 2.427458 2.427425 5.029074 0.000000 2.379745 11.766137 10.586804 2.441736 4.692101 10.706332 2.960004 3.821017 4.254791 4.689131 3.709260 4.469078 1.506379 5.633981 0.000000 6.887196 7.175425 6.321407 5.103155 2.446134 6.123216 4.371788 4.947926 4.806849 5.167824 2.902723 3.761826 6.061871 1.500023 6.422100 0.000000 2.669676 12.776606 11.459231 3.733451 6.019307 11.698910 4.454165 4.971558 5.692474 5.970106 5.133770 5.616325 2.470968 6.847979 1.509856 7.713077 0.000000 7.512544 6.015127 5.033309 5.862923 3.510552 4.906262 5.075372 5.953763 5.745874 6.284567 3.559320 4.795061 6.642454 2.502180 6.736567 1.342606 7.933855 0.000000 8.828816 4.702657 4.107773 7.069069 4.782705 3.700965 6.097556 7.223316 6.651429 7.366508 4.679473 6.154282 7.880164 3.889195 7.833640 2.500587 9.048907 1.472506 0.000000 9.718951 3.567600 2.723075 8.129383 5.956772 2.438223 7.216972 8.370176 7.910296 8.636252 5.786228 7.254693 8.799203 4.949534 8.617024 3.703960 9.706570 2.468211 1.385909 0.000000 9.334098 4.936348 4.936935 7.354402 5.083337 4.209781 6.216996 7.454344 6.488770 7.308221 4.966808 6.533961 8.318227 4.446989 8.310669 2.955416 9.636466 2.467372 1.385934 2.415905 0.000000 10.987424 2.302609 2.302518 9.314032 7.167130 1.420142 8.294089 9.580978 8.893464 9.719156 6.936361 8.521663 10.017125 6.228003 9.761425 4.881373 10.864950 3.747064 2.400316 1.394781 2.789640 0.000000 10.648362 4.116222 4.718196 8.645725 6.459359 3.714222 7.440116 8.792032 7.656489 8.560616 6.268953 7.917005 9.597214 5.836525 9.491901 4.340781 10.802201 3.746478 2.400331 2.789722 1.394697 2.416080 0.000000 11.410040 2.721982 3.567108 9.543721 7.381611 2.437538 8.392120 9.768097 8.781726 9.685670 7.143046 8.811550 10.377076 6.600894 10.159112 5.137063 11.370261 4.244113 2.771607 2.415875 2.415829 1.394867 1.394954 0.000000 4.002615 10.462816 9.691133 2.134411 3.447719 9.515920 1.092389 3.294529 2.198050 3.357465 2.187672 3.882465 2.788114 4.605321 2.627787 4.978731 4.110138 5.464889 6.340877 7.371363 6.438594 8.367914 7.558917 8.451186 0.000000 2.586572 12.832364 11.728922 2.121046 3.448747 11.730868 3.291090 1.094061 3.359415 2.205074 3.879241 2.188751 2.678668 4.605842 4.161418 5.873904 5.052140 6.880534 8.201856 9.313967 8.486351 10.560115 9.837751 10.795017 4.169028 0.000000 5.531283 10.458153 10.015504 3.261436 2.941698 9.601812 2.208357 3.221682 1.094557 2.208059 2.675218 3.608424 4.574275 4.178108 5.118962 4.344907 6.601503 5.309192 6.050879 7.365619 5.708159 8.253484 6.815261 8.013621 2.773450 4.203419 0.000000 4.784956 11.835534 11.307118 2.831844 4.010074 10.963999 2.172284 3.151870 1.096721 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2.447705 1.485150 8.330961 1.553358 2.869421 2.571939 3.238767 0.000000 3.677855 11.033589 9.838936 2.442455 1.488660 9.883142 2.868701 1.550799 3.245185 2.572498 2.483727 0.000000 1.273012 12.713373 11.373475 1.383992 3.990591 11.564573 2.606750 2.534513 3.660257 3.625813 3.442073 3.375651 0.000000 5.773339 8.665338 7.487458 4.247732 1.480208 7.506264 3.835476 3.833964 4.286089 4.281292 2.477383 2.480532 5.203499 0.000000 2.469388 12.611170 11.242271 2.483647 4.860212 11.490778 3.049519 3.898609 4.312739 4.748057 3.881535 4.608648 1.539278 5.977062 0.000000 7.036063 7.357024 6.431313 5.236871 2.480094 6.267295 4.435680 4.939672 4.679152 5.001855 3.056667 3.795100 6.298907 1.512550 6.879743 0.000000 2.827562 13.824515 12.330631 3.815354 6.230775 12.684629 4.575309 5.088099 5.782790 6.062661 5.335820 5.797273 2.554090 7.264530 1.538879 8.258445 0.000000 7.932657 6.123964 5.076800 6.214803 3.632197 4.980143 5.331623 6.115377 5.761146 6.256739 3.862782 4.947595 7.148589 2.542167 7.518288 1.362608 8.837481 0.000000 9.271026 4.828566 4.190674 7.422329 4.910024 3.798389 6.371217 7.360691 6.643916 7.292552 5.014142 6.293957 8.406347 3.941146 8.666633 2.542628 10.019460 1.477283 0.000000 10.171813 3.648020 2.771146 8.439740 6.056266 2.490812 7.393169 8.511752 7.833584 8.556141 6.001668 7.412146 9.298303 5.024799 9.401602 3.782990 10.665738 2.490793 1.419632 0.000000 9.882936 5.017311 5.010468 7.858523 5.365267 4.276308 6.712666 7.688466 6.664331 7.332744 5.546395 6.764406 8.981754 4.598044 9.304140 3.086599 10.740502 2.557532 1.426813 2.439723 0.000000 11.468632 2.382883 2.383901 9.647878 7.296227 1.486858 8.509171 9.729468 8.834303 9.636946 7.201913 8.691458 10.545859 6.325207 10.590180 4.982081 11.874535 3.786388 2.446856 1.408634 2.789471 0.000000 11.220868 4.185458 4.799351 9.154833 6.747621 3.777462 7.937622 9.031558 7.833503 8.586784 6.838680 8.158648 10.275984 6.004458 10.509654 4.493516 11.945582 3.843936 2.471641 2.824527 1.409599 2.415824 0.000000 11.976596 2.774822 3.652210 9.998737 7.626229 2.494861 8.781087 9.993070 8.866055 9.683507 7.596389 9.051802 11.018668 6.771323 11.124799 5.303694 12.493567 4.348544 2.871897 2.471373 2.452951 1.410462 1.412008 0.000000 4.084386 10.751470 9.743007 2.153724 3.442380 9.731924 1.101265 3.332834 2.238136 3.409398 2.192001 3.907804 2.828452 4.655312 2.682591 5.095559 4.197528 5.799419 6.721500 7.616616 7.086729 8.668052 8.217168 8.966118 0.000000 2.512230 13.071388 11.908852 2.127094 3.444613 11.942459 3.317983 1.100597 3.410870 2.253526 3.900040 2.193608 2.667664 4.659502 4.182343 5.879712 5.109915 7.060139 8.350924 9.491351 8.700969 10.736900 10.057809 11.023586 4.200268 0.000000 5.576882 10.237555 9.653654 3.290218 2.859233 9.329769 2.207914 3.236408 1.102710 2.226570 2.650978 3.606249 4.617186 4.020065 5.188539 4.073367 6.701944 5.130899 5.850515 7.088011 5.718087 8.001377 6.837648 7.924252 2.801860 4.241763 0.000000 4.919769 11.750977 11.093016 2.887020 3.987721 10.839860 2.197776 3.217880 1.104041 2.218703 3.483718 4.243821 3.962288 5.374480 4.408100 5.694495 5.800001 6.714652 7.497848 8.653157 7.436047 9.578726 8.512556 9.546143 2.429948 3.979308 1.791903 0.000000 4.307574 12.994040 12.215111 2.889626 3.982806 12.007365 3.220190 2.195427 2.218259 1.103598 4.240456 3.481754 3.918523 5.368511 5.041216 6.092686 6.220087 7.351662 8.355447 9.627983 8.327924 10.679781 9.542181 10.673835 3.985616 2.444371 2.972738 2.361956 0.000000 5.035509 11.653156 10.932327 3.287874 2.847629 10.672715 3.230725 2.206619 2.223296 1.102534 3.590512 2.652781 4.574672 4.007943 5.736271 4.615327 7.067269 5.943961 6.922070 8.256976 6.845957 9.299959 8.093140 9.261618 4.229588 2.832502 2.381927 2.972689 1.791970 0.000000 5.477852 8.524119 7.544099 3.418443 2.115466 7.466385 2.197565 3.832541 2.897508 3.869018 1.105762 3.418443 4.421170 2.702881 4.637731 2.685366 6.111755 3.297262 4.227291 5.206294 4.683012 6.314701 5.903723 6.645044 2.523742 4.905030 2.587933 3.714036 4.868137 4.081693 0.000000 4.195956 9.482188 8.124589 2.695397 2.169150 8.313562 2.184748 3.368016 3.527620 4.100730 1.120907 2.863105 3.262698 2.783025 3.486185 3.516524 4.798511 4.050153 5.279376 6.062171 6.051027 7.329643 7.327800 7.914780 2.516147 4.243824 3.737741 4.338037 5.042038 4.537263 1.796702 0.000000 3.273317 11.266070 9.872995 2.681086 2.178372 10.061108 3.361441 2.175302 4.100019 3.520749 2.868304 1.117498 3.173911 2.799285 4.364459 4.261839 5.360467 5.225451 6.658525 7.632925 7.325123 8.978648 8.727759 9.494880 4.253207 2.495943 4.547685 5.036061 4.327733 3.734878 3.879959 2.802141 0.000000 4.448673 11.306063 10.187848 3.412976 2.114904 10.177856 3.831048 2.192389 3.873538 2.895353 3.415263 1.106459 4.336595 2.703297 5.657305 3.967766 6.790964 5.198699 6.506612 7.688422 6.874751 8.939913 8.264758 9.226382 4.909276 2.538213 4.096915 4.870254 3.707610 2.588763 4.207959 3.871986 1.798901 0.000000 6.092120 9.214645 8.083807 4.763953 2.092366 8.077465 4.578826 4.024001 4.822891 4.475796 3.402659 2.560904 5.716458 1.110155 6.684420 2.144809 7.911500 3.191510 4.504071 5.615502 5.043120 6.878321 6.433157 7.260307 5.508945 4.678209 4.579279 5.926500 5.500482 4.003749 3.727001 3.739471 2.898779 2.314322 0.000000 5.704845 8.589475 7.153296 4.486494 2.171851 7.362763 4.202932 4.296875 4.979065 5.028574 2.755666 2.906403 5.189637 1.119638 5.829759 2.165781 6.985869 2.661411 4.138469 4.962146 5.079602 6.344009 6.444120 7.008251 4.890457 5.034222 4.841196 6.032682 6.094766 4.914364 3.055518 2.590467 2.785796 3.282031 1.787986 0.000000 3.157942 11.662305 10.231953 2.785635 4.543087 10.532252 2.972877 4.185275 4.444434 5.054541 3.408003 4.553676 2.168312 5.475265 1.109515 6.284301 2.184482 6.763876 7.883806 8.513553 8.620471 9.701468 9.799865 10.315522 2.525909 4.654905 5.144120 4.695241 5.551122 5.937331 4.054274 2.787677 4.245068 5.650412 6.291996 5.202061 0.000000 3.208534 12.685112 11.474655 2.716540 5.163473 11.627258 2.945049 4.163885 3.990084 4.660566 4.069752 5.067145 2.173159 6.386390 1.108669 7.121525 2.186009 7.782447 8.813172 9.586149 9.316214 10.690020 10.455954 11.116125 2.312290 4.541806 4.865968 3.831217 4.842711 5.699648 4.662970 3.905081 5.043797 6.100238 7.139777 6.383116 1.772976 0.000000 7.372451 7.599647 6.983550 5.398889 2.730940 6.627545 4.501825 4.973711 4.374496 4.700619 3.378582 4.028120 6.604880 2.206372 7.248750 1.099460 8.698857 2.151211 2.836353 4.229557 2.835834 5.227283 4.204792 5.254049 5.199571 5.937186 3.590946 5.337635 5.738245 4.166289 2.917970 4.107521 4.730164 4.075742 2.591583 3.117550 6.763290 7.355507 0.000000 3.921789 13.864111 12.368001 4.652842 6.937934 12.756335 5.165249 6.017284 6.414559 6.893512 5.881700 6.675636 3.512059 7.914568 2.186385 8.789421 1.105120 9.243686 10.340586 10.880871 11.087472 12.034346 12.223917 12.685353 4.583533 6.136349 7.267834 6.353187 7.072866 7.905636 6.519469 5.283369 6.250557 7.711148 8.652332 7.583149 2.509223 2.532020 9.254576 0.000000 2.722379 13.902379 12.279064 4.122243 6.285429 12.717915 5.023573 5.233609 6.306515 6.419321 5.540779 5.732345 2.793617 7.175124 2.187486 8.283561 1.102732 8.826351 10.084934 10.685333 10.908725 11.951324 12.154084 12.658022 4.811128 5.156433 7.199819 6.482272 6.651487 7.348945 6.392822 4.865112 5.102897 6.677894 7.749864 6.769936 2.558090 3.104907 8.825844 1.796405 0.000000 2.829222 14.760026 13.322212 4.099782 6.765921 13.629254 5.016773 5.249001 6.008788 6.140741 5.979156 6.177311 2.827456 7.909021 2.189614 8.945765 1.103021 9.634004 10.827796 11.554692 11.468065 12.760851 12.687520 13.313492 4.701027 5.096104 7.014283 5.896796 6.102794 7.185796 6.797319 5.586655 5.814839 7.095495 8.475026 7.729146 3.105387 2.540824 9.298810 1.794892 1.773041 0.000000 7.804030 6.222225 4.795637 6.323173 3.916098 4.982887 5.576357 6.336096 6.260649 6.723063 4.036655 5.090625 7.078791 2.739866 7.368388 2.112831 8.570610 1.100490 2.185816 2.637210 3.498932 4.043255 4.657301 4.897937 5.985186 7.218713 5.780948 7.224162 7.824961 6.518658 3.626524 3.916134 5.130331 5.424560 3.416459 2.385528 6.529355 7.756132 3.106355 8.938738 8.452811 9.436401 0.000000 9.992443 3.957705 2.411582 8.444064 6.167649 2.675623 7.501149 8.596781 8.138985 8.830559 6.050517 7.439342 9.167150 5.076567 9.207463 4.078824 10.370330 2.716749 2.195714 1.094373 3.446180 2.162923 3.918319 3.447205 7.690325 9.532556 7.509788 8.984414 9.919128 8.612153 5.364281 5.909496 7.498995 7.777106 5.698059 4.770713 8.258408 9.490484 4.752912 10.551012 10.304597 11.311717 2.394458 0.000000 9.432167 6.085964 6.084384 7.346047 4.858898 5.371164 6.228194 7.045095 5.969707 6.546233 5.188499 6.206454 8.557968 4.258278 9.005705 2.805997 10.484661 2.796805 2.186515 3.435801 1.094961 3.884315 2.164993 3.436277 6.702425 8.041969 4.978667 6.739292 7.500080 5.975935 4.393114 5.862810 6.896525 6.234944 4.607669 4.955430 8.432207 8.975962 2.189854 10.908248 10.690912 11.129825 3.873193 4.362128 0.000000 11.778719 4.848668 5.772583 9.635790 7.289986 4.661951 8.392124 9.447054 8.095684 8.836530 7.425197 8.673124 10.824414 6.666019 11.098664 5.166184 12.572975 4.726621 3.458675 3.919284 2.171940 3.412194 1.094790 2.171123 8.683761 10.467759 7.042198 8.700819 9.723585 8.282938 6.486678 8.029315 9.341798 8.718470 7.027259 7.230396 10.457646 10.966584 4.670568 12.869881 12.840704 13.257671 5.625565 5.013104 2.485474 0.000000 13.027706 2.434476 3.977793 11.023306 8.692093 2.695901 9.770605 11.034260 9.812503 10.668214 8.631225 10.123811 12.046951 7.859416 12.109085 6.384842 13.475652 5.440450 3.964234 3.451488 3.455925 2.172373 2.200204 1.092710 9.911087 12.072585 8.845072 10.440988 11.634762 10.237450 7.652510 8.955807 10.581863 10.290591 8.334227 8.099260 11.294082 12.059659 6.285807 13.628383 13.665903 14.298314 5.962839 4.330476 4.353974 2.536319 0.000000 0.5094823 0.0725881 0.0682651 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= 268 268 268 268 268 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 14136 LenP2D= 43783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.11D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 264 264 264 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1087.53913683197 -1087.62218518208 -0.083048350112 -1085.10032733840 2.521857843683 -1087.89692443222 -2.796597093825 -1087.87967470123 0.017249730994 -1087.95484637141 -0.075171670185 -1088.06886589719 -0.114019525776 -1088.08296295847 -0.014097061282 -1088.10922444937 -0.026261490899 -1088.11202394438 -0.002799495005 -1088.11223285740 -0.000208913026 -1088.11224942890 -0.000016571502 -1088.11270328385 -0.000453854947 -1088.11270491043 -0.000001626583 -1088.11270111494 0.000003795493 -1088.11271046919 -0.000009354255 -1088.11271210908 -0.000001639881 -1088.11271260413 -0.000000495054 -1088.11271260897 -0.000000004844 -1088.11271260945 -0.000000000478 -1088.11271260957 -0.000000000115 -1088.11271260962 -0.000000000050 -1088.11271261 22 1.084524667014e+03 -6.483121635678e+03 2.337056055136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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. -5.82681604e-01 -1.74958725e+00 -1.04114670e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038747895 -0.004013577 0.040694945 0.043026912 -0.010054373 -0.026525048 -0.012267756 0.035893719 0.035630521 -0.015621755 0.013911259 0.000365051 -0.008278710 -0.009840765 -0.011497347 0.001090028 0.000248003 -0.000341061 0.011628745 -0.001086649 0.003132978 0.002697932 -0.010077153 0.009780074 0.000114411 -0.006552677 -0.009522554 -0.005112565 -0.010521782 -0.001882063 -0.001330757 -0.004668546 -0.009417134 -0.003684507 -0.005740218 -0.000645230 0.029948929 -0.006414439 -0.027292696 0.006487450 -0.007929191 -0.001066443 -0.000378608 0.003131422 -0.004856264 -0.009160356 -0.002240173 0.006115694 -0.003543568 0.014443561 -0.001463872 0.011872829 0.008241635 -0.001653356 -0.033155519 0.001252968 0.017040610 0.005237056 0.014302356 0.007464666 0.009306185 -0.018046555 -0.020125696 -0.020623702 -0.017189246 -0.005415442 -0.000797253 -0.004802653 -0.002881289 0.014917148 -0.009146767 -0.013646433 0.001473824 0.004780509 -0.002449445 -0.002800307 0.003421521 0.003155248 0.005796715 -0.001023266 0.000341822 -0.000989517 0.001503262 -0.005814003 -0.005547879 -0.001554025 0.001152504 0.003365514 -0.002766815 0.003734127 0.007528003 -0.001744489 0.000347050 0.001379030 0.014068840 0.001940421 -0.004256294 0.010326991 0.007591075 0.001850183 -0.005282229 0.004452739 -0.005025221 -0.005452194 0.005681573 0.002775373 0.013297666 0.005749377 0.009084929 0.000401111 -0.002247896 0.003833540 -0.001756516 -0.008904518 0.000416116 -0.007008250 -0.003828623 0.002274278 0.006329690 -0.004464608 -0.001432746 0.000178925 0.004695571 -0.004442676 -0.001344484 0.001059164 -0.002056211 0.006608861 0.004677710 0.002747142 0.003991526 0.002199302 -0.007412540 -0.001031404 0.001852357 0.001740195 -0.003661545 -0.004073048 0.006073876 0.004616154 0.001159494 0.043026912 0.011243800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.13827944625 -1088.13830909666 -0.000029650408 -1088.13830918407 -0.000000087415 -1088.13830919381 -0.000000009734 -1088.13830929153 -0.000000097723 -1088.13830930783 -0.000000016295 -1088.13830931215 -0.000000004324 -1088.13830931212 0.000000000026 -1088.13830931216 -0.000000000039 -1088.13830931 9 1.082871244647e+03 -6.397747779273e+03 2.295524482469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804488 -18.804478 -18.720969 -14.214970 -14.023384 -14.006712 -9.990806 -9.981807 -9.952703 -9.952261 -9.943412 -9.943221 -9.941742 -9.941583 -9.941257 -9.940898 -9.934659 -9.930747 -9.929541 -9.928173 -9.907000 -9.905456 -9.902032 -9.879622 -1.113695 -0.958308 -0.936863 -0.882004 -0.840199 -0.825045 -0.761725 -0.735994 -0.725465 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0.252476 0.262680 0.267152 0.274601 0.276576 0.282613 0.285225 0.287508 0.293249 0.296557 0.303632 0.306759 0.309240 0.319068 0.322006 0.329204 0.334464 0.339451 0.344529 0.348342 0.351576 0.356980 0.360601 0.365133 0.373650 0.376155 0.383905 0.385214 0.389876 0.391780 0.393744 0.406157 0.419793 0.426859 0.429463 0.434292 0.446675 0.452078 0.454422 0.466534 0.467468 0.474379 0.482362 0.496214 0.502993 0.516107 0.521098 0.529231 0.533642 0.540060 0.549509 0.552591 0.561368 0.575545 0.598064 0.602799 0.612878 0.620976 0.634493 0.651045 0.663204 0.671086 0.676622 0.696502 0.704160 0.718824 0.723229 0.729591 0.763431 0.783025 0.800176 0.802665 0.819611 0.827982 0.831621 0.864984 0.867922 0.881045 0.891671 0.900153 0.913234 0.921118 0.930517 0.943012 0.951446 0.963782 0.977580 0.991043 1.001060 1.011150 1.027335 1.036378 1.044740 1.051278 1.058822 1.072331 1.085357 1.087945 1.091871 1.103870 1.116761 1.129413 1.139587 1.165333 1.168801 1.199428 1.206776 1.216494 1.244438 1.258409 1.274281 1.311845 1.324236 1.347886 1.362834 1.371276 1.405024 1.422469 1.464070 1.485800 1.541300 1.546329 1.583424 1.707299 1.737474 22.267735 22.413322 22.462104 22.489225 22.522445 22.544262 22.561762 22.573581 22.591148 22.606857 22.624421 22.646315 22.653817 22.663797 22.683987 22.686212 22.729263 22.750827 31.337780 31.515281 31.528572 41.444526 41.548518 41.572944 29.116029 29.117600 29.117807 22.046859 22.044968 22.049219 15.958640 15.954189 15.958237 15.955028 15.954258 15.957396 15.952853 15.954751 15.955248 15.957997 15.957390 15.957541 15.954057 15.955334 15.956783 15.957575 15.957598 15.957417 2.498646 2.820438 2.327638 1.851458 1.910827 1.570397 1.693170 1.698073 1.597223 1.486231 1.597737 1.438985 1.682071 1.824724 1.496481 1.594919 1.530174 1.496036 1.604403 1.464087 1.424111 1.937315 1.280631 1.269765 1.709813 1.673107 1.633885 1.433729 1.243205 1.293689 1.924526 1.196238 1.376452 1.201460 1.137656 1.213502 1.245532 1.255740 1.287205 1.076302 1.198978 1.378828 1.480068 1.490852 1.392803 1.373988 1.303289 1.351218 1.377996 1.319441 1.327619 1.423016 1.497901 1.179482 1.360747 1.282246 2.361531 1.343443 2.385273 2.589184 1.259265 2.026881 2.303327 1.725893 2.418740 1.476071 1.616810 2.088690 1.664874 2.469057 1.248318 1.261508 1.295358 1.597927 1.367416 1.184247 1.350553 1.472572 1.214153 1.265766 1.753266 1.402813 1.185913 1.343358 1.422908 1.475082 1.468585 1.361581 1.801976 1.236952 1.362822 1.570951 1.399463 1.895219 1.270811 1.590968 1.590001 1.460258 1.322846 1.455998 1.327900 1.336516 1.287592 1.512125 1.481009 1.576166 1.725287 1.761929 1.609040 1.520669 1.353492 1.775863 1.407906 1.262559 1.280050 1.325580 1.465932 1.377065 1.832296 1.637558 1.638765 1.497851 1.581100 1.576725 1.566066 1.663341 1.893485 1.340611 1.923980 1.670343 1.743963 1.617220 1.837290 1.715491 1.760563 1.828573 1.828946 1.871014 2.185407 1.837952 2.008328 2.036396 2.047507 1.955857 2.269730 1.724581 2.116856 2.315768 2.368690 1.934711 2.127179 2.584553 1.924207 1.942243 2.440765 2.107199 2.076311 2.068331 2.136215 3.177335 2.198715 2.396693 2.124060 2.251104 2.330852 1.970371 2.302804 3.159661 2.051223 2.434546 2.330581 2.243628 2.432332 2.009347 2.609367 2.183356 2.389672 2.342504 2.168456 2.411735 2.300505 2.153058 2.360515 2.456959 2.537380 2.355419 2.463737 2.605678 2.796572 2.638305 2.792107 2.821340 3.024154 2.805515 2.838633 2.821772 2.961981 2.911302 2.792421 2.966259 2.877602 2.800266 2.905899 2.977019 2.934871 3.001300 2.904972 2.970986 2.704561 2.861648 2.784268 2.606466 2.757881 2.649885 2.691846 2.639663 2.680941 2.647188 2.734459 2.701107 2.770385 2.854324 2.820931 2.706572 2.887820 3.344959 2.995506 3.135050 3.416935 2.867293 2.961394 3.087841 3.591484 4.680324 4.112134 3.210828 5.106489 5.354214 57.408946 57.408663 57.405608 57.408954 57.407571 57.411241 57.413177 57.401520 57.404190 57.399503 57.388194 57.384139 57.395883 57.382361 57.396872 57.377703 57.398180 57.381256 80.066818 80.072088 80.074034 105.851760 105.838677 105.844537 1.082871244647D+03 PT9624.900S 2017-07-25T02:53:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.254480 -0.197785 -0.198657 -0.134970 -0.057600 0.027400 -0.155553 -0.157668 -0.467174 -0.459692 -0.372552 -0.413408 0.198261 -0.472490 -0.485369 -0.176184 -0.685022 -0.336930 0.549363 -0.553726 -0.415749 0.362980 -0.212248 -0.383483 0.251673 0.287708 0.223032 0.231739 0.238334 0.222396 0.231952 0.199228 0.213014 0.230167 0.226866 0.206445 0.223745 0.223985 0.248528 0.205537 0.231214 0.233061 0.242048 0.296926 0.251101 0.243309 0.290729 0.00000 -14.00671 -9.99081 -9.98181 -9.95270 -9.95226 -9.94341 -9.94322 -9.94174 -9.94158 -9.94126 -9.94090 -9.93466 -9.93075 -9.92954 -9.92817 -9.90700 -9.90546 -9.90203 -9.87962 -1.11370 -0.95831 -0.93686 -0.88200 -0.84020 -0.82504 -0.76173 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0.30676 0.30924 0.31907 0.32201 0.32920 0.33446 0.33945 0.34453 0.34834 0.35158 0.35698 0.36060 0.36513 0.37365 0.37616 0.38391 0.38521 0.38988 0.39178 0.39374 0.40616 0.41979 0.42686 0.42946 0.43429 0.44667 0.45208 0.45442 0.46653 0.46747 0.47438 0.48236 0.49621 0.50299 0.51611 0.52110 0.52923 0.53364 0.54006 0.54951 0.55259 0.56137 0.57554 0.59806 0.60280 0.61288 0.62098 0.63449 0.65105 0.66320 0.67109 0.67662 0.69650 0.70416 0.71882 0.72323 0.72959 0.76343 0.78303 0.80018 0.80266 0.81961 0.82798 0.83162 0.86498 0.86792 0.88104 0.89167 0.90015 0.91323 0.92112 0.93052 0.94301 0.95145 0.96378 0.97758 0.99104 1.00106 1.01115 1.02733 1.03638 1.04474 1.05128 1.05882 1.07233 1.08536 1.08794 1.09187 1.10387 1.11676 1.12941 1.13959 1.16533 1.16880 1.19943 1.20678 1.21649 1.24444 1.25841 1.27428 1.31184 1.32424 1.34789 1.36283 1.37128 1.40502 1.42247 1.46407 1.48580 1.54130 1.54633 1.58342 1.70730 1.73747 22.26774 22.41332 22.46210 22.48922 22.52245 22.54426 22.56176 22.57358 22.59115 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1S|2S|46 H 1S|2S|47 H 1S|2S 1.13251 0.85921 0.96983 0.86907 1.05908 1.27089 1.04785 0.32395 0.44589 0.31101 1.13276 0.85882 0.99155 0.93066 0.95809 1.28204 1.04528 0.23867 0.42473 0.34165 1.13276 0.85882 0.99148 0.93001 1.31746 0.97148 0.99688 0.43261 0.25833 0.31573 1.15924 0.83100 0.82203 0.69787 1.03087 0.98855 1.05526 0.19029 0.12221 0.24883 1.15936 0.83094 0.82733 0.74314 0.89826 1.13671 0.98393 0.06515 0.30006 0.14248 1.15967 0.83046 0.89541 0.64787 0.97750 0.97529 0.95317 0.14352 0.16904 0.22591 1.17438 0.81401 0.73295 0.59969 0.79641 0.92278 0.86545 0.02611 0.09836 0.11701 1.17437 0.81401 0.73310 0.59974 0.93909 0.77886 0.86934 0.16369 0.02600 0.05043 1.17431 0.81419 0.72551 0.63639 0.92021 0.83615 0.89543 0.18546 0.07022 0.18451 1.17431 0.81421 0.72541 0.63662 0.91217 0.89121 0.85067 0.17979 0.15013 0.10018 1.17434 0.81414 0.73170 0.63212 0.91538 0.85626 0.85775 0.12542 0.14352 0.11716 1.17434 0.81416 0.73247 0.63118 0.80644 0.94471 0.87772 0.04416 0.24828 0.13195 1.17456 0.81421 0.78978 0.25496 0.79443 0.86361 0.81874 0.09389 0.08765 0.09939 1.17431 0.81414 0.73174 0.66831 0.83066 0.94340 0.87172 0.04693 0.22534 0.12465 1.17426 0.81420 0.72431 0.64125 0.90711 0.86909 0.90000 0.15032 0.11467 0.17677 1.17445 0.81397 0.75533 0.51069 0.89600 0.87783 0.80134 0.02108 0.13016 0.18574 1.17424 0.81436 0.72447 0.69234 0.89333 0.88318 0.93007 0.17328 0.17454 0.21418 1.17439 0.81399 0.75397 0.52978 0.89913 0.89663 0.81673 0.04567 0.19255 0.21953 1.17439 0.81393 0.76022 0.41468 0.90119 0.88126 0.81181 -0.11225 -0.24352 0.05737 1.17436 0.81395 0.75148 0.59703 0.89166 0.91371 0.81489 0.15150 0.20289 0.21475 1.17439 0.81399 0.75448 0.57660 0.91656 0.89022 0.79758 0.15496 0.15021 0.17773 1.17440 0.81393 0.76702 0.37663 0.84855 0.84449 0.87925 -0.08363 -0.06071 0.07622 1.17440 0.81410 0.75526 0.53423 0.89437 0.89950 0.81469 -0.03509 0.14336 0.20027 1.17438 0.81405 0.75574 0.56950 0.94358 0.86562 0.80374 0.15978 0.10263 0.18286 0.51900 0.23792 0.51192 0.20437 0.51353 0.27388 0.51601 0.25708 0.51572 0.25230 0.51357 0.27530 0.51471 0.25203 0.51058 0.29490 0.51090 0.27296 0.51567 0.26127 0.51003 0.27301 0.51103 0.28752 0.51052 0.26944 0.51066 0.26635 0.51510 0.24819 0.51102 0.28586 0.50850 0.25762 0.50922 0.26180 0.51476 0.24947 0.50659 0.20563 0.51626 0.24667 0.51406 0.24711 0.50637 0.20462 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 O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.289299 -0.204249 -0.205576 -0.146157 -0.087361 0.022169 -0.147148 -0.148634 -0.442389 -0.434701 -0.367798 -0.405403 0.208799 -0.431201 -0.471974 -0.166590 -0.673981 -0.342362 0.540922 -0.526213 -0.406717 0.363857 -0.195084 -0.371870 0.243076 0.283710 0.212595 0.226910 0.231981 0.211128 0.233261 0.194516 0.216142 0.223054 0.216955 0.201451 0.220036 0.222991 0.236705 0.203124 0.233874 0.228983 0.235771 0.287776 0.237072 0.238833 0.289017 0.00000 -4.64523553e-01 -1.62763121e+00 -8.85232486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1807 -4.1370 -2.2500 4.8551 -213.3435 -138.7436 -138.5824 -13.9530 7.8150 -1.3437 -49.7870 24.8129 24.9741 -13.9530 7.8150 -1.3437 -77.8345 -13.4520 9.1082 -14.2555 -188.8204 -95.9910 14.2373 -3.7095 -11.8755 35.2664 -21299.0857 -2093.6927 -911.1494 -214.1583 437.6533 295.7405 15.4653 32.3186 5.3661 -3263.0597 -2941.7575 -486.0021 -59.1236 -49.5191 145.3328 0 -1088.1383093 5.608E-9 1.975E-5 -37.0154259,18.4477884,18.5676376,-10.3736939,5.8102917,-0.9990287 C01 [X(C18H23N3O3)] -0.4645236 -1.6276312 -0.8852325 @ 0.000031873 -0.000003630 -0.000011919 0.000048517 -0.000000488 -0.000026545 -0.000009881 0.000054489 0.000029411 -0.000011311 -0.000069220 -0.000006928 0.000013856 0.000036895 0.000049033 -0.000064616 -0.000058583 -0.000012465 0.000028035 0.000018426 0.000006532 -0.000003928 0.000038340 0.000007692 -0.000008802 -0.000014453 0.000007572 0.000009566 -0.000014827 -0.000019864 -0.000013280 -0.000053404 0.000010469 0.000034388 -0.000006832 -0.000034605 -0.000045883 0.000019898 0.000036621 -0.000072698 -0.000025181 -0.000067098 -0.000007947 -0.000002534 -0.000023389 0.000012416 0.000008663 0.000001075 -0.000005399 0.000003938 0.000002174 0.000007111 0.000005022 0.000005363 -0.000017140 0.000002726 0.000013645 -0.000002443 0.000001661 -0.000000952 0.000022124 -0.000008762 -0.000017935 0.000026275 0.000033313 0.000005968 -0.000006629 0.000011411 0.000006653 0.000001878 -0.000010117 -0.000008883 -0.000000430 0.000000150 -0.000001090 0.000000940 -0.000006036 0.000005782 0.000003984 0.000000766 0.000000463 0.000002821 0.000000991 -0.000002386 0.000002132 -0.000002250 0.000004840 0.000003800 0.000000504 0.000006038 0.000006288 0.000008732 -0.000003830 0.000004982 0.000011891 -0.000002242 -0.000003154 0.000003089 0.000011010 -0.000004859 -0.000003908 0.000007281 0.000008626 -0.000003272 0.000011484 0.000005783 0.000015902 0.000011688 0.000002261 -0.000002160 0.000007397 0.000005909 -0.000000720 0.000004368 0.000000114 -0.000000111 -0.000005520 -0.000005081 -0.000004846 -0.000001813 -0.000000869 -0.000004200 -0.000000432 -0.000003187 -0.000008883 0.000002421 -0.000000724 0.000004093 -0.000004643 0.000002085 0.000005886 -0.000001365 -0.000003539 0.000005273 0.000000952 0.000003717 0.000002999 -0.000001973 0.000002320 0.000009356 -0.000000054 306.2108999999998 AuxInfo=1/0/N:17,15,23,16,21,18,24,9,10,14,20,11,12,19,22,7,8,13,5,4,6,1,2,3/E:(8,9)(12,13)(16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,14.3,15.3,18.3,22.1,23.1,24.1/rA:47O1O1O1NNNCCCCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s7;s8s9;s5s7;s5s8;s1s4;s5;s13;s14;s15;s16;s18;s19;s19;s6s20;s21;s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s17;s17;s18;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000100932 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H23N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2108999999998 0 1 AuxInfo=1/0/N:17,15,23,16,21,18,24,9,10,14,20,11,12,19,22,7,8,13,5,4,6,1,2,3/E:(8,9)(12,13)(16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,14.3,15.3,18.3,22.1,23.1,24.1/rA:47O1O1O1NNNCCCCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s7;s8s9;s5s7;s5s8;s1s4;s5;s13;s14;s15;s16;s18;s19;s19;s6s20;s21;s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s17;s17;s18;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23979.inp" -scrdir="/scratch/" chk=000100932-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 000100932 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000280 0.000058 0.073746 0.025215 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.027209e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1931.2137389790 286 668 286 88 88 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 47 47 47 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 0 306.2108999999998 AuxInfo=1/0/N:17,15,23,16,21,18,24,9,10,14,20,11,12,19,22,7,8,13,5,4,6,1,2,3/E:(8,9)(12,13)(16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,14.3,15.3,18.3,22.1,23.1,24.1/rA:47O1O1O1NNNCCCCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s7;s8s9;s5s7;s5s8;s1s4;s5;s13;s14;s15;s16;s18;s19;s19;s6s20;s21;s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s17;s17;s18;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.664502 0.000000 12.239662 2.279667 0.000000 2.315636 11.884875 10.709832 0.000000 4.658039 9.639218 8.548223 2.874032 0.000000 12.481923 1.290890 1.291223 10.772348 8.517541 0.000000 3.733766 10.710628 9.694391 1.484305 2.487925 9.657769 0.000000 2.880795 12.057700 10.957317 1.484713 2.486380 10.948754 2.344311 0.000000 4.598950 11.077086 10.332502 2.366906 2.897948 10.113392 1.558942 2.470817 0.000000 4.168292 11.964241 11.141419 2.366261 2.893313 10.954644 2.469837 1.556787 1.567873 0.000000 4.424651 9.441268 8.313360 2.447704 1.485150 8.330962 1.553358 2.869422 2.571939 3.238767 0.000000 3.677855 11.033588 9.838936 2.442455 1.488660 9.883142 2.868702 1.550800 3.245184 2.572498 2.483727 0.000000 1.273012 12.713373 11.373475 1.383993 3.990590 11.564573 2.606750 2.534512 3.660256 3.625813 3.442072 3.375651 0.000000 5.773339 8.665338 7.487459 4.247731 1.480208 7.506265 3.835476 3.833964 4.286089 4.281291 2.477383 2.480532 5.203498 0.000000 2.469387 12.611169 11.242270 2.483647 4.860211 11.490778 3.049518 3.898608 4.312738 4.748058 3.881535 4.608647 1.539278 5.977061 0.000000 7.036063 7.357023 6.431313 5.236871 2.480094 6.267295 4.435680 4.939673 4.679152 5.001856 3.056667 3.795100 6.298907 1.512551 6.879742 0.000000 2.827562 13.824515 12.330632 3.815354 6.230775 12.684629 4.575310 5.088099 5.782789 6.062661 5.335820 5.797273 2.554091 7.264530 1.538880 8.258445 0.000000 7.932657 6.123964 5.076800 6.214803 3.632197 4.980143 5.331623 6.115377 5.761146 6.256739 3.862782 4.947595 7.148589 2.542168 7.518287 1.362608 8.837481 0.000000 9.271026 4.828565 4.190673 7.422329 4.910025 3.798389 6.371217 7.360691 6.643917 7.292552 5.014142 6.293957 8.406346 3.941147 8.666632 2.542628 10.019461 1.477284 0.000000 10.171813 3.648020 2.771146 8.439740 6.056267 2.490812 7.393169 8.511753 7.833585 8.556142 6.001668 7.412146 9.298303 5.024800 9.401602 3.782990 10.665739 2.490794 1.419632 0.000000 9.882936 5.017311 5.010468 7.858523 5.365267 4.276309 6.712666 7.688467 6.664331 7.332744 5.546394 6.764405 8.981754 4.598044 9.304139 3.086598 10.740502 2.557533 1.426814 2.439724 0.000000 11.468632 2.382882 2.383900 9.647878 7.296228 1.486858 8.509171 9.729468 8.834303 9.636946 7.201914 8.691458 10.545858 6.325207 10.590180 4.982080 11.874535 3.786388 2.446857 1.408634 2.789472 0.000000 11.220868 4.185458 4.799351 9.154833 6.747621 3.777462 7.937622 9.031558 7.833504 8.586784 6.838680 8.158648 10.275983 6.004459 10.509653 4.493516 11.945583 3.843937 2.471641 2.824527 1.409599 2.415825 0.000000 11.976596 2.774821 3.652210 9.998737 7.626229 2.494861 8.781087 9.993070 8.866055 9.683507 7.596389 9.051801 11.018667 6.771323 11.124799 5.303693 12.493567 4.348545 2.871897 2.471373 2.452951 1.410462 1.412007 0.000000 4.084386 10.751470 9.743007 2.153724 3.442379 9.731925 1.101265 3.332834 2.238135 3.409398 2.192001 3.907804 2.828452 4.655312 2.682591 5.095559 4.197529 5.799419 6.721500 7.616616 7.086728 8.668052 8.217168 8.966118 0.000000 2.512231 13.071388 11.908852 2.127094 3.444613 11.942459 3.317983 1.100597 3.410869 2.253525 3.900040 2.193608 2.667665 4.659501 4.182343 5.879712 5.109915 7.060139 8.350924 9.491351 8.700968 10.736900 10.057809 11.023585 4.200268 0.000000 5.576883 10.237554 9.653654 3.290218 2.859232 9.329769 2.207914 3.236408 1.102711 2.226571 2.650978 3.606249 4.617186 4.020064 5.188540 4.073366 6.701944 5.130899 5.850515 7.088011 5.718086 8.001377 6.837648 7.924252 2.801860 4.241763 0.000000 4.919770 11.750977 11.093016 2.887019 3.987721 10.839860 2.197775 3.217880 1.104041 2.218703 3.483717 4.243821 3.962287 5.374479 4.408100 5.694495 5.800001 6.714652 7.497848 8.653157 7.436046 9.578727 8.512556 9.546143 2.429948 3.979308 1.791904 0.000000 4.307574 12.994039 12.215111 2.889625 3.982806 12.007365 3.220190 2.195427 2.218258 1.103598 4.240456 3.481754 3.918523 5.368511 5.041216 6.092686 6.220087 7.351661 8.355447 9.627984 8.327924 10.679781 9.542181 10.673835 3.985615 2.444371 2.972738 2.361956 0.000000 5.035510 11.653155 10.932328 3.287874 2.847629 10.672716 3.230726 2.206620 2.223296 1.102534 3.590513 2.652781 4.574672 4.007943 5.736271 4.615328 7.067270 5.943961 6.922070 8.256976 6.845957 9.299960 8.093140 9.261618 4.229588 2.832502 2.381927 2.972689 1.791969 0.000000 5.477853 8.524119 7.544099 3.418443 2.115467 7.466385 2.197565 3.832542 2.897508 3.869019 1.105763 3.418443 4.421170 2.702882 4.637731 2.685365 6.111756 3.297262 4.227291 5.206294 4.683012 6.314701 5.903723 6.645043 2.523742 4.905030 2.587933 3.714035 4.868137 4.081693 0.000000 4.195957 9.482188 8.124589 2.695397 2.169150 8.313563 2.184748 3.368017 3.527619 4.100730 1.120907 2.863105 3.262698 2.783025 3.486185 3.516524 4.798512 4.050152 5.279376 6.062171 6.051026 7.329642 7.327800 7.914780 2.516148 4.243824 3.737740 4.338037 5.042038 4.537263 1.796702 0.000000 3.273317 11.266070 9.872995 2.681086 2.178372 10.061109 3.361442 2.175302 4.100019 3.520749 2.868304 1.117499 3.173911 2.799285 4.364458 4.261839 5.360467 5.225451 6.658526 7.632925 7.325123 8.978648 8.727759 9.494880 4.253208 2.495944 4.547685 5.036061 4.327733 3.734879 3.879960 2.802141 0.000000 4.448673 11.306062 10.187848 3.412976 2.114904 10.177857 3.831048 2.192389 3.873538 2.895353 3.415264 1.106459 4.336595 2.703297 5.657305 3.967766 6.790965 5.198699 6.506613 7.688422 6.874751 8.939913 8.264758 9.226382 4.909276 2.538213 4.096916 4.870254 3.707611 2.588764 4.207960 3.871986 1.798901 0.000000 6.092120 9.214645 8.083807 4.763953 2.092366 8.077465 4.578826 4.024001 4.822891 4.475796 3.402659 2.560904 5.716457 1.110154 6.684420 2.144810 7.911500 3.191509 4.504070 5.615502 5.043120 6.878321 6.433158 7.260307 5.508945 4.678209 4.579279 5.926500 5.500483 4.003750 3.727001 3.739470 2.898779 2.314322 0.000000 5.704844 8.589476 7.153297 4.486494 2.171851 7.362764 4.202932 4.296875 4.979064 5.028574 2.755666 2.906402 5.189637 1.119638 5.829759 2.165781 6.985869 2.661411 4.138469 4.962146 5.079602 6.344009 6.444121 7.008251 4.890457 5.034222 4.841196 6.032682 6.094766 4.914364 3.055519 2.590467 2.785795 3.282031 1.787985 0.000000 3.157941 11.662305 10.231953 2.785636 4.543087 10.532252 2.972877 4.185276 4.444434 5.054542 3.408003 4.553677 2.168312 5.475265 1.109515 6.284301 2.184482 6.763876 7.883806 8.513553 8.620471 9.701468 9.799866 10.315522 2.525910 4.654905 5.144121 4.695241 5.551123 5.937332 4.054275 2.787678 4.245068 5.650412 6.291996 5.202061 0.000000 3.208534 12.685112 11.474655 2.716541 5.163473 11.627259 2.945049 4.163885 3.990084 4.660567 4.069752 5.067145 2.173159 6.386389 1.108669 7.121525 2.186009 7.782447 8.813172 9.586149 9.316214 10.690020 10.455954 11.116125 2.312291 4.541805 4.865968 3.831217 4.842711 5.699649 4.662971 3.905082 5.043797 6.100238 7.139777 6.383116 1.772977 0.000000 7.372451 7.599647 6.983550 5.398889 2.730940 6.627545 4.501825 4.973712 4.374497 4.700619 3.378582 4.028120 6.604880 2.206372 7.248750 1.099460 8.698858 2.151211 2.836353 4.229557 2.835834 5.227283 4.204792 5.254049 5.199571 5.937186 3.590946 5.337636 5.738245 4.166290 2.917971 4.107521 4.730165 4.075742 2.591583 3.117550 6.763290 7.355507 0.000000 3.921789 13.864111 12.368001 4.652842 6.937934 12.756336 5.165249 6.017284 6.414558 6.893513 5.881700 6.675636 3.512059 7.914568 2.186385 8.789420 1.105120 9.243686 10.340585 10.880871 11.087472 12.034346 12.223917 12.685352 4.583534 6.136349 7.267834 6.353187 7.072866 7.905636 6.519469 5.283369 6.250556 7.711148 8.652332 7.583149 2.509222 2.532020 9.254577 0.000000 2.722378 13.902379 12.279064 4.122243 6.285429 12.717915 5.023573 5.233609 6.306514 6.419321 5.540778 5.732345 2.793617 7.175124 2.187486 8.283560 1.102732 8.826351 10.084933 10.685332 10.908725 11.951324 12.154084 12.658022 4.811128 5.156433 7.199819 6.482272 6.651487 7.348945 6.392822 4.865112 5.102897 6.677893 7.749864 6.769936 2.558090 3.104907 8.825844 1.796405 0.000000 2.829223 14.760026 13.322212 4.099783 6.765921 13.629255 5.016774 5.249001 6.008788 6.140741 5.979156 6.177311 2.827457 7.909021 2.189615 8.945766 1.103020 9.634004 10.827796 11.554692 11.468065 12.760851 12.687520 13.313492 4.701027 5.096105 7.014284 5.896796 6.102794 7.185796 6.797320 5.586655 5.814839 7.095495 8.475026 7.729146 3.105387 2.540823 9.298811 1.794891 1.773041 0.000000 7.804029 6.222225 4.795637 6.323172 3.916098 4.982887 5.576357 6.336096 6.260649 6.723063 4.036655 5.090624 7.078791 2.739866 7.368387 2.112831 8.570610 1.100490 2.185816 2.637211 3.498932 4.043255 4.657302 4.897937 5.985186 7.218713 5.780948 7.224162 7.824961 6.518659 3.626524 3.916133 5.130330 5.424560 3.416458 2.385529 6.529354 7.756132 3.106355 8.938737 8.452810 9.436401 0.000000 9.992443 3.957705 2.411583 8.444063 6.167649 2.675623 7.501149 8.596781 8.138985 8.830559 6.050517 7.439341 9.167149 5.076567 9.207462 4.078824 10.370330 2.716749 2.195714 1.094372 3.446180 2.162923 3.918319 3.447205 7.690325 9.532555 7.509787 8.984414 9.919128 8.612153 5.364280 5.909496 7.498995 7.777106 5.698058 4.770713 8.258407 9.490484 4.752912 10.551011 10.304597 11.311717 2.394458 0.000000 9.432167 6.085963 6.084384 7.346047 4.858899 5.371164 6.228194 7.045096 5.969708 6.546234 5.188499 6.206454 8.557968 4.258278 9.005705 2.805997 10.484662 2.796805 2.186515 3.435802 1.094961 3.884316 2.164993 3.436277 6.702425 8.041969 4.978667 6.739293 7.500080 5.975936 4.393114 5.862810 6.896526 6.234944 4.607669 4.955430 8.432208 8.975963 2.189854 10.908248 10.690912 11.129825 3.873194 4.362128 0.000000 11.778719 4.848667 5.772583 9.635790 7.289986 4.661952 8.392124 9.447054 8.095684 8.836530 7.425197 8.673124 10.824414 6.666019 11.098663 5.166184 12.572976 4.726621 3.458675 3.919284 2.171940 3.412195 1.094790 2.171123 8.683761 10.467759 7.042198 8.700819 9.723585 8.282939 6.486677 8.029315 9.341798 8.718471 7.027259 7.230397 10.457647 10.966584 4.670568 12.869881 12.840704 13.257671 5.625566 5.013104 2.485474 0.000000 13.027705 2.434475 3.977793 11.023305 8.692092 2.695900 9.770605 11.034260 9.812503 10.668214 8.631225 10.123811 12.046950 7.859416 12.109085 6.384841 13.475652 5.440450 3.964234 3.451488 3.455925 2.172373 2.200203 1.092710 9.911086 12.072585 8.845072 10.440987 11.634761 10.237450 7.652509 8.955807 10.581863 10.290591 8.334227 8.099260 11.294082 12.059659 6.285806 13.628383 13.665903 14.298314 5.962839 4.330475 4.353973 2.536319 0.000000 C18H23N3O3 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 0 306.2108999999998 AuxInfo=1/0/N:17,15,23,16,21,18,24,9,10,14,20,11,12,19,22,7,8,13,5,4,6,1,2,3/E:(8,9)(12,13)(16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,14.3,15.3,18.3,22.1,23.1,24.1/rA:47O1O1O1NNNCCCCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s7;s8s9;s5s7;s5s8;s1s4;s5;s13;s14;s15;s16;s18;s19;s19;s6s20;s21;s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s17;s17;s18;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5094823 0.0725881 0.0682651 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 14136 LenP2D= 43783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.11D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 264 264 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1087.56793134239 -1087.64576212405 -0.077830781659 -1085.14098765326 2.504774470791 -1087.89237424813 -2.751386594875 -1087.88268297540 0.009691272735 -1088.00089365347 -0.118210678073 -1088.06222422533 -0.061330571857 -1088.10926301604 -0.047038790710 -1088.13457730727 -0.025314291231 -1088.13792559193 -0.003348284660 -1088.13813201802 -0.000206426090 -1088.13814939675 -0.000017378734 -1088.13836228218 -0.000212885425 -1088.13835935354 0.000002928634 -1088.13836432291 -0.000004969369 -1088.13836667113 -0.000002348221 -1088.13837003104 -0.000003359907 -1088.13837082323 -0.000000792194 -1088.13837083415 -0.000000010919 -1088.13837083480 -0.000000000649 -1088.13837083490 -0.000000000098 -1088.13837083490 0.000000000002 -1088.13837083 22 1.082870989961e+03 -6.397747479640e+03 2.295524379865e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652424 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= 650000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 6.80D+02 1.68D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 5.08D+02 7.86D+00. 141 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 8.80D-01 8.11D-02. 141 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 7.79D-04 3.74D-03. 82 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.43D-07 4.68D-05. 10 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.41D-11 5.92D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 8.27D-15 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 658 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.813 14.635 215.035 -34.718 19.078 169.517 563.204 36.638 417.511 -115.940 75.870 328.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6936.400S 2017-07-25T03:22:35.000+02:00 -18.80449 -18.80448 -18.72097 -14.21497 -14.02339 -14.00669 -9.99080 -9.98181 -9.95270 -9.95227 -9.94342 -9.94322 -9.94175 -9.94159 -9.94127 -9.94090 -9.93466 -9.93074 -9.92954 -9.92818 -9.90700 -9.90546 -9.90204 -9.87963 -1.11370 -0.95831 -0.93686 -0.88200 -0.84020 -0.82506 -0.76173 -0.73600 -0.72547 -0.71563 -0.70648 -0.69104 -0.65473 -0.64676 -0.61170 -0.60757 -0.58348 -0.57051 -0.55738 -0.54116 -0.52782 -0.51379 -0.50026 -0.48110 -0.47240 -0.46387 -0.46226 -0.45351 -0.44336 -0.43658 -0.43400 -0.42376 -0.41939 -0.41517 -0.40706 -0.39638 -0.39171 -0.39115 -0.37970 -0.36574 -0.36563 -0.35865 -0.35568 -0.34763 -0.34468 -0.34029 -0.32995 -0.32574 -0.32032 -0.31581 -0.30834 -0.30417 -0.29953 -0.29494 -0.29075 -0.28656 -0.27298 -0.26446 -0.26071 -0.24236 -0.22687 -0.20241 -0.19225 -0.18079 -0.14269 -0.09224 -0.06020 -0.01550 -0.00839 0.04874 0.06310 0.06685 0.07346 0.07951 0.08288 0.08421 0.08823 0.09392 0.09512 0.10131 0.10290 0.11092 0.11441 0.11924 0.12251 0.12451 0.12763 0.13372 0.14408 0.14544 0.15093 0.15712 0.16145 0.16488 0.16701 0.16945 0.17612 0.17877 0.18794 0.18970 0.19185 0.19437 0.19813 0.20149 0.20564 0.21046 0.21695 0.22284 0.22919 0.23652 0.24310 0.24470 0.25066 0.25247 0.26268 0.26716 0.27458 0.27658 0.28261 0.28522 0.28750 0.29324 0.29654 0.30363 0.30675 0.30923 0.31906 0.32200 0.32920 0.33446 0.33946 0.34452 0.34833 0.35158 0.35696 0.36053 0.36512 0.37363 0.37615 0.38388 0.38521 0.38989 0.39179 0.39374 0.40616 0.41982 0.42685 0.42947 0.43429 0.44667 0.45208 0.45443 0.46653 0.46747 0.47438 0.48237 0.49621 0.50301 0.51610 0.52111 0.52923 0.53364 0.54007 0.54950 0.55259 0.56137 0.57555 0.59806 0.60280 0.61288 0.62098 0.63449 0.65105 0.66321 0.67109 0.67662 0.69649 0.70418 0.71883 0.72323 0.72960 0.76342 0.78303 0.80019 0.80266 0.81961 0.82798 0.83162 0.86499 0.86792 0.88104 0.89167 0.90015 0.91323 0.92112 0.93051 0.94301 0.95143 0.96377 0.97757 0.99104 1.00104 1.01115 1.02733 1.03638 1.04472 1.05126 1.05881 1.07233 1.08535 1.08794 1.09187 1.10387 1.11676 1.12941 1.13957 1.16533 1.16879 1.19942 1.20677 1.21649 1.24444 1.25841 1.27423 1.31183 1.32421 1.34788 1.36283 1.37126 1.40503 1.42247 1.46407 1.48579 1.54131 1.54634 1.58342 1.70731 1.73748 22.26773 22.41332 22.46210 22.48922 22.52244 22.54426 22.56176 22.57358 22.59114 22.60685 22.62442 22.64631 22.65382 22.66379 22.68398 22.68621 22.72926 22.75082 31.33778 31.51529 31.52858 41.44453 41.54852 41.57295 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 O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.289331 -0.204249 -0.205565 -0.146204 -0.087337 0.022191 -0.147377 -0.148708 -0.442263 -0.434764 -0.367607 -0.405398 0.208947 -0.431176 -0.472030 -0.166564 -0.674029 -0.342356 0.540879 -0.526122 -0.406758 0.363795 -0.195071 -0.371880 0.243101 0.283723 0.212587 0.226910 0.231999 0.211151 0.233206 0.194488 0.216132 0.223040 0.216944 0.201474 0.220053 0.223001 0.236686 0.203132 0.233890 0.229002 0.235777 0.287748 0.237080 0.238828 0.289022 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 O O O N N N C C C C C C C C C C C C C C C C C C -0.289331 -0.204249 -0.205565 -0.146204 -0.087337 0.022191 0.095724 0.135015 -0.002766 0.008386 0.060088 0.033774 0.208947 -0.012757 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