Gaussian 09 GINC-KIMIK2023 CBGUSER 000072004 EM64L-G09RevD.01 8-Jun-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 330.18439999999975 0 1 AuxInfo=1/0/N:25,24,20,21,18,19,14,16,13,15,22,17,9,12,10,11,23,8,4,3,1,2,7,6,5/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,17.3,23.1/rA:50OOOOOOO1NCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s2s10;s3s11;s8s12;s8;s4s9;s5s14;s5;s17;s17;s18;s19;s20s21;s6s7s22;s6;s24;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s2;s3;s4;s18;s19;s20;s21;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5649.inp" -scrdir="/scratch/" chk=000072004.chk nprocshared=4 mem=7GB #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 000072004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 16 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 10 36 11 39 12 40 15 41 16 17 23 24 23 9 13 14 10 15 26 11 27 12 28 13 29 30 31 16 32 33 34 35 37 38 18 19 20 42 21 43 22 44 22 45 23 25 46 47 48 49 50 1.4293 0.9719 1.4292 0.9727 1.428 0.9725 1.4112 0.9724 1.4215 1.3706 1.3682 1.4317 1.2381 1.4783 1.4683 1.4625 1.5445 1.5358 1.1008 1.5323 1.0971 1.5277 1.0972 1.5304 1.0963 1.1004 1.0938 1.5204 1.0964 1.0955 1.0951 1.0936 1.0983 1.0926 1.3902 1.3901 1.3949 1.0856 1.3949 1.0864 1.3948 1.0869 1.3949 1.0864 1.4543 1.5137 1.0956 1.0954 1.0935 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 15 16 23 9 9 13 8 8 8 10 10 15 1 1 1 9 9 11 2 2 2 10 10 12 3 3 3 11 11 13 8 8 8 12 12 30 8 8 8 16 16 32 4 4 4 9 9 34 5 5 5 14 14 37 5 5 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 6 6 7 6 6 6 25 25 46 24 24 24 48 48 49 1 2 3 4 5 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 36 39 40 41 17 24 13 14 14 10 15 26 15 26 26 9 11 27 11 27 27 10 12 28 12 28 28 11 13 29 13 29 29 12 30 31 30 31 31 16 32 33 32 33 33 9 34 35 34 35 35 14 37 38 37 38 38 18 19 19 20 42 42 21 43 43 22 44 44 22 45 45 21 23 23 7 22 22 25 46 47 46 47 47 48 49 50 49 50 50 107.6469 107.4057 107.5195 107.889 116.7971 116.8684 110.5599 114.4686 111.5206 112.9647 112.1445 107.2015 111.9616 106.6291 105.3619 110.0165 107.0945 106.8914 111.4509 111.3271 109.8702 109.1178 108.1947 106.358 111.595 110.5253 110.8684 109.3711 108.9736 106.1658 111.4316 109.8771 110.8693 113.7862 107.5955 113.8535 107.9609 110.8611 101.8697 110.6721 112.9777 111.0777 110.096 106.156 105.5311 107.9898 108.7409 107.1371 111.7798 112.2808 108.7494 108.7403 111.7559 106.1492 108.2035 112.2494 109.7757 119.6689 119.6535 120.6776 119.6636 122.7096 117.6025 119.6613 120.5301 119.8086 119.9991 118.8454 121.1544 119.9992 117.4471 122.5537 119.9993 119.9675 120.0333 123.9871 111.5739 124.4389 109.0118 109.374 109.3769 109.8319 109.8417 109.389 110.9639 110.5996 110.5942 108.8483 108.8551 106.8656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 39 39 39 40 40 40 41 41 41 17 17 17 16 16 24 24 23 23 23 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 8 8 8 15 15 15 26 26 26 8 8 8 10 10 10 26 26 26 1 1 1 9 9 9 27 27 27 2 2 2 10 10 10 28 28 28 3 3 3 11 11 11 29 29 29 8 8 8 32 32 32 33 33 33 5 5 19 19 5 5 18 18 17 17 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 21 21 6 6 6 46 46 46 47 47 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 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 24 24 24 24 24 24 24 24 24 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 23 23 24 24 24 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 9 11 27 10 12 28 11 13 29 9 34 35 14 37 38 18 19 7 22 25 46 47 10 15 26 10 15 26 12 30 31 12 30 31 16 32 33 16 32 33 1 11 27 1 11 27 1 11 27 4 34 35 4 34 35 4 34 35 2 12 28 2 12 28 2 12 28 3 13 29 3 13 29 3 13 29 8 30 31 8 30 31 8 30 31 5 37 38 5 37 38 5 37 38 20 42 20 42 21 43 21 43 22 44 22 44 22 45 22 45 21 23 21 23 20 23 20 23 6 7 6 7 48 49 50 48 49 50 48 49 50 -70.0982 168.6206 50.9091 -179.1847 -57.5866 61.5744 -178.939 59.0251 -60.4388 -63.5802 57.8948 175.2696 -150.9172 -31.5388 88.1186 -30.0019 150.0899 -0.0028 -179.9444 179.9989 59.897 -59.8857 55.9665 -176.3735 -61.1979 -70.9847 56.6753 171.8509 -56.4742 63.0845 175.1806 72.0925 -168.3488 -56.2527 -171.7721 64.25 -54.1169 61.7725 -62.2055 179.4277 -172.101 -53.4633 69.5914 60.1431 178.7808 -58.1644 -54.5998 64.0379 -172.9073 171.3388 51.7667 -70.7662 -60.469 179.9589 57.4261 55.0484 -64.5237 172.9435 -70.3215 170.1652 46.2975 169.3072 49.7939 -74.0737 45.4242 -74.0891 162.0432 69.5981 -169.8543 -46.5654 -170.3441 -49.7965 73.4924 -46.6703 73.8773 -162.8338 174.7524 55.4012 -55.3877 53.9718 -65.3794 -176.1684 -68.7498 171.899 61.11 179.2667 57.6932 -63.5955 -55.1185 -176.6921 62.0193 58.6368 -62.9367 175.7747 -179.9019 -1.7413 0.0053 178.1659 179.9186 -0.0877 0.0114 -179.9949 -0.0126 179.6093 -178.2661 1.3558 -0.0209 -179.9942 179.9854 0.0121 0.0031 179.9738 -179.6099 0.3608 0.0137 -179.957 179.9856 0.0149 179.9426 0.0014 -0.0867 179.9721 -179.9935 -59.0891 59.0972 -60.1746 60.7298 178.9161 60.1782 -178.9174 -60.7311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102075 LenC2= 14743 LenP2D= 45381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00324 0.00400 0.00457 0.00534 0.00587 0.00638 0.01011 0.01080 0.01286 0.01331 0.01366 0.01411 0.01719 0.01916 0.02061 0.02137 0.02155 0.02159 0.02163 0.02180 0.02191 0.02207 0.02274 0.02396 0.02514 0.02738 0.03297 0.04116 0.04372 0.04649 0.04776 0.04831 0.04958 0.05178 0.05367 0.05456 0.05471 0.05606 0.05670 0.05683 0.05720 0.05808 0.05865 0.05900 0.06037 0.06352 0.06665 0.07142 0.07201 0.07317 0.08979 0.09131 0.09232 0.11014 0.11075 0.11315 0.11650 0.12375 0.12588 0.13550 0.13614 0.13991 0.14720 0.15360 0.15924 0.15951 0.15991 0.16000 0.16002 0.16015 0.16038 0.16116 0.16601 0.16812 0.17289 0.19196 0.19865 0.20565 0.21073 0.21902 0.21926 0.22050 0.22974 0.23237 0.23845 0.24298 0.24893 0.25086 0.25175 0.25434 0.26327 0.27786 0.28139 0.28895 0.29159 0.30312 0.30788 0.31020 0.32877 0.33557 0.33696 0.33872 0.33925 0.33966 0.34048 0.34069 0.34121 0.34176 0.34186 0.34246 0.34276 0.34328 0.34369 0.34412 0.34550 0.34626 0.34737 0.35170 0.35241 0.35256 0.35640 0.35991 0.37476 0.38961 0.40294 0.40953 0.41485 0.42312 0.42402 0.42986 0.43372 0.45912 0.46461 0.46696 0.47383 0.48950 0.50987 0.51978 0.52748 0.52907 0.53064 0.53603 0.87382 RFO step: Lambda=-3.84715431D-08. 1 2 0.00112976 0.00000081 0.00000036 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 2.76532 1.88907 2.76766 1.87520 2.79480 1.86995 2.79654 1.87247 2.78657 2.64298 2.64756 2.82067 2.37862 2.80781 2.79937 2.80457 2.96343 2.92574 2.10466 2.90405 2.10589 2.91186 2.10259 2.92654 2.10026 2.09261 2.09081 2.90510 2.09633 2.08548 2.09429 2.08371 2.09353 2.09527 2.68299 2.68269 2.66041 2.06652 2.65141 2.06742 2.67814 2.06941 2.68848 2.06593 2.80785 2.88269 2.08856 2.08848 2.08878 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2.76541 1.88903 2.76774 1.87520 2.79486 1.86995 2.79642 1.87246 2.78660 2.64299 2.64761 2.82062 2.37862 2.80791 2.79952 2.80472 2.96344 2.92574 2.10463 2.90401 2.10586 2.91179 2.10258 2.92654 2.10024 2.09259 2.09081 2.90509 2.09628 2.08552 2.09430 2.08373 2.09352 2.09525 2.68298 2.68269 2.66039 2.06653 2.65141 2.06742 2.67817 2.06942 2.68848 2.06592 2.80782 2.88268 2.08855 2.08850 2.08878 2.08526 2.08536 1.87173 1.86207 1.91613 1.90829 2.06360 2.01976 1.93024 2.08165 2.00121 1.98277 1.94095 1.85426 1.95917 1.85101 1.86620 1.92708 1.86226 1.93451 1.93240 1.90933 1.89780 1.88690 1.90785 1.93239 1.96808 1.88511 1.88386 1.82296 1.95790 1.91661 1.95071 1.89033 1.92208 1.93343 1.91093 1.90892 1.90326 1.93150 1.87478 1.91210 1.95712 1.94827 1.89066 1.90334 1.85024 1.95384 1.93392 1.80313 1.91079 1.95570 1.90416 1.85922 1.92578 1.92325 1.93148 1.92624 1.89796 2.16809 2.01476 2.10033 2.08091 2.11550 2.08677 2.09243 2.07029 2.12047 2.11084 2.10618 2.06616 2.10096 2.10254 2.07969 2.08090 2.06438 2.13790 2.13772 1.95762 2.18784 1.86348 1.89160 1.89191 1.96475 1.96502 1.88466 1.91594 1.93597 1.93654 1.89078 1.89064 1.89274 -0.84298 -2.94403 1.27564 3.10261 -1.03223 1.04086 -2.86996 1.29723 -0.84622 -1.21642 0.92212 2.95926 -3.13644 -1.03906 1.05708 -0.00514 3.13680 0.00158 -3.13950 3.13635 1.01569 -1.02567 1.01329 -3.03944 -1.01494 -1.36359 0.86686 2.89136 -1.04597 1.05369 3.10362 1.36874 -2.81479 -0.76486 -2.17769 2.00563 -0.06764 1.75784 -0.34202 -2.41529 -2.94796 -0.88949 1.20174 1.11423 -3.11048 -1.01926 -0.91782 1.14066 -3.05131 2.94943 0.79778 -1.31728 -1.09060 3.04094 0.92588 0.93229 -1.21936 2.94877 -1.25990 2.91198 0.83185 2.92565 0.81435 -1.26579 0.82753 -1.28377 2.91928 1.18312 -2.97932 -0.85885 -3.00075 -0.88000 1.24046 -0.91989 1.20086 -2.96186 3.02817 0.92394 -1.13466 0.98735 -1.11688 3.10771 -1.11466 3.06430 1.00570 -3.04635 1.14314 -0.95863 -0.90646 -3.00014 1.18127 1.09977 -0.99392 -3.09569 3.14075 -0.00010 -0.00121 3.14113 -3.14111 -0.00059 0.00081 3.14133 0.00076 -3.14035 -3.14157 0.00051 0.00004 3.14110 -3.14044 0.00062 0.00008 -3.14084 3.14120 0.00028 -0.00049 3.14040 -3.14155 -0.00066 3.13939 -0.00167 -0.00150 3.14062 -3.13973 -1.05073 1.05427 -1.06609 1.02291 3.12792 1.06928 -3.12490 -1.01990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.005864 0.001130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.098861e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 10 36 11 39 12 40 15 41 16 17 23 24 23 9 13 14 10 15 26 11 27 12 28 13 29 30 31 16 32 33 34 35 37 38 18 19 20 42 21 43 22 44 22 45 23 25 46 47 48 49 50 1.4633 0.9997 1.4646 0.9923 1.4789 0.9895 1.4799 0.9909 1.4746 1.3986 1.401 1.4926 1.2587 1.4858 1.4814 1.4841 1.5682 1.5482 1.1137 1.5368 1.1144 1.5409 1.1126 1.5487 1.1114 1.1074 1.1064 1.5373 1.1093 1.1036 1.1082 1.1027 1.1078 1.1088 1.4198 1.4196 1.4078 1.0936 1.4031 1.094 1.4172 1.0951 1.4227 1.0932 1.4858 1.5255 1.1052 1.1052 1.1053 1.1035 1.1035 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 12 15 16 23 9 9 13 8 8 8 10 10 15 1 1 1 9 9 11 2 2 2 10 10 12 3 3 3 11 11 13 8 8 8 12 12 30 8 8 8 16 16 32 4 4 4 9 9 34 5 5 5 14 14 37 5 5 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 6 6 7 6 6 6 25 25 46 24 24 24 48 48 49 1 2 3 4 5 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 36 39 40 41 17 24 13 14 14 10 15 26 15 26 26 9 11 27 11 27 27 10 12 28 12 28 28 11 13 29 13 29 29 12 30 31 30 31 31 16 32 33 32 33 33 9 34 35 34 35 35 14 37 38 37 38 38 18 19 19 20 42 42 21 43 43 22 44 44 22 45 45 21 23 23 7 22 22 25 46 47 46 47 47 48 49 50 49 50 50 107.2514 106.6838 109.7894 109.3362 118.2398 115.7226 110.6027 119.2821 114.6691 113.5999 111.2152 106.2422 112.2501 106.0584 106.9202 110.4236 106.7072 110.839 110.7089 109.3892 108.7356 108.1126 109.3087 110.7199 112.7589 108.0075 107.9419 104.4495 112.1789 109.8166 111.7653 108.3029 110.1297 110.7764 109.4966 109.3735 109.0453 110.6658 107.414 109.5599 112.1416 111.621 108.3301 109.0455 106.0107 111.937 110.8077 103.3039 109.4843 112.0598 109.1049 106.5238 110.3425 110.1921 110.6631 110.3708 108.7421 124.2245 115.4368 120.3386 119.2289 121.2099 119.5612 119.8875 118.6215 121.491 120.9418 120.6723 118.3859 120.3764 120.4651 119.1584 119.2267 118.2801 122.4932 122.4858 112.1625 125.3517 106.7676 108.3778 108.3998 112.5711 112.5913 107.9838 109.7742 110.9226 110.9555 108.3339 108.3265 108.4465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 39 39 39 40 40 40 41 41 41 17 17 17 16 16 24 24 23 23 23 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 8 8 8 15 15 15 26 26 26 8 8 8 10 10 10 26 26 26 1 1 1 9 9 9 27 27 27 2 2 2 10 10 10 28 28 28 3 3 3 11 11 11 29 29 29 8 8 8 32 32 32 33 33 33 5 5 19 19 5 5 18 18 17 17 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 21 21 6 6 6 46 46 46 47 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 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 24 24 24 24 24 24 24 24 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 23 23 24 24 24 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 9 11 27 10 12 28 11 13 29 9 34 35 14 37 38 18 19 7 22 25 46 47 10 15 26 10 15 26 12 30 31 12 30 31 16 32 33 16 32 33 1 11 27 1 11 27 1 11 27 4 34 35 4 34 35 4 34 35 2 12 28 2 12 28 2 12 28 3 13 29 3 13 29 3 13 29 8 30 31 8 30 31 8 30 31 5 37 38 5 37 38 5 37 38 20 42 20 42 21 43 21 43 22 44 22 44 22 45 22 45 21 23 21 23 20 23 20 23 6 7 6 7 48 49 50 48 49 50 48 49 -48.1889 -168.5693 73.1961 177.7789 -59.1359 59.6486 -164.4268 74.3375 -48.4781 -69.7088 52.8201 169.5414 -179.6167 -59.4482 60.6495 -0.346 179.6791 0.0965 -179.8772 179.7721 58.2708 -58.6903 58.0636 -174.1411 -58.1481 -78.1582 49.637 165.6301 -59.923 60.3795 177.8331 78.466 -161.2315 -43.7779 -124.8293 114.8463 -3.9431 100.6224 -19.702 -138.4913 -168.9331 -50.9815 68.8258 63.8087 -178.2396 -58.4323 -52.6135 65.3381 -174.8546 168.9459 45.6666 -75.5305 -62.5323 174.1884 52.9913 53.3707 -69.9086 168.8944 -72.1569 166.8795 47.694 167.646 46.6824 -72.5031 47.4476 -73.516 167.2985 67.7773 -170.7133 -49.2215 -171.9435 -50.4342 71.0577 -52.7199 68.7894 -169.7187 173.4959 52.925 -65.0176 56.565 -64.0059 178.0514 -63.8655 175.5636 57.621 -174.5481 65.4905 -54.9302 -51.9278 -171.8892 67.6901 63.0178 -56.9437 -177.3644 179.9479 -0.012 -0.0784 179.9617 -179.9705 -0.0343 0.0536 179.9898 0.0484 -179.9271 -179.9911 0.0334 0.0021 179.9698 -179.9322 0.0355 0.0064 -179.953 179.9824 0.023 -0.032 179.9256 -180.0 -0.0424 179.878 -0.0948 -0.08 179.9472 -179.8807 -60.1906 60.4176 -61.0753 58.6148 179.223 61.2754 -179.0345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.18439999999975 AuxInfo=1/0/N:25,24,20,21,18,19,14,16,13,15,22,17,9,12,10,11,23,8,4,3,1,2,7,6,5/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,17.3,23.1/rA:50OOOOOOO1NCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s2s10;s3s11;s8s12;s8;s4s9;s5s14;s5;s17;s17;s18;s19;s20s21;s6s7s22;s6;s24;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s2;s3;s4;s18;s19;s20;s21;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882048 0.000000 4.773378 2.893728 0.000000 2.575967 5.205377 6.387757 0.000000 6.740873 6.452189 5.774879 6.497677 0.000000 12.759807 12.683356 11.608767 11.830135 6.239758 0.000000 12.793044 12.566352 11.012743 11.976303 6.387135 2.301875 0.000000 3.753892 4.212047 3.732893 3.702040 3.685814 9.466772 9.197145 0.000000 2.437082 3.779535 4.184604 2.385123 4.859302 10.658681 10.530831 1.478280 0.000000 1.429257 2.413496 3.769623 2.908028 5.402611 11.507033 11.483819 2.520386 1.544478 0.000000 2.382928 1.429156 2.412514 4.303903 5.764958 11.947298 11.712912 2.960815 2.542522 1.532326 0.000000 3.745883 2.395775 1.428021 5.154573 4.793094 10.864513 10.481311 2.512089 2.918943 2.530796 1.527678 0.000000 4.165352 3.754618 2.408820 4.798233 4.206014 9.999984 9.486353 1.468308 2.421939 2.909622 2.526733 1.530381 0.000000 4.444920 4.631529 4.367964 4.305192 2.391844 8.398160 8.381874 1.462535 2.472918 3.127116 3.695954 3.084757 2.422904 0.000000 2.954595 4.961082 5.694612 1.411201 5.124440 10.494318 10.599790 2.501093 1.535774 2.553072 3.911865 4.373272 3.799522 2.967529 0.000000 5.894920 5.713893 4.764080 5.692336 1.421515 7.182508 6.975752 2.453659 3.800334 4.533585 4.802753 3.782247 2.914117 1.520363 4.305620 0.000000 8.029776 7.786097 6.864962 7.565931 1.370560 4.905921 5.039004 4.774248 6.014982 6.703760 7.054205 5.999845 5.260855 3.610851 6.170649 2.378199 0.000000 8.665099 8.319219 6.924164 8.217102 2.386877 4.748874 4.250267 5.109622 6.492393 7.308699 7.478656 6.267787 5.357520 4.248887 6.806299 2.775238 1.390162 0.000000 8.873664 8.766549 8.117322 8.234976 2.386600 4.051009 4.796420 5.872001 6.970310 7.617982 8.120186 7.178888 6.513782 4.596104 6.888777 3.607217 1.390057 2.415918 0.000000 10.012302 9.711552 8.230492 9.413053 3.658636 3.632912 2.857387 6.423749 7.792875 8.673653 8.861726 7.636589 6.681872 5.593018 8.008994 4.145013 2.407803 1.394861 2.789752 0.000000 10.193283 10.097432 9.256847 9.428513 3.658453 2.656369 3.620106 7.045268 8.195217 8.935779 9.409437 8.400561 7.640264 5.861088 8.079063 4.742459 2.407717 2.789671 1.394898 2.415977 0.000000 10.707740 10.520870 9.306637 9.964610 4.150805 2.334577 2.384250 7.282045 8.557684 9.404667 9.738262 8.599975 7.712493 6.279446 8.580013 4.957371 2.780247 2.415916 2.416052 1.394811 1.394929 0.000000 12.127020 11.959651 10.649876 11.289573 5.605145 1.368160 1.238113 8.660387 9.938656 10.833545 11.160954 9.998575 9.070586 7.706936 9.918199 6.374172 4.234587 3.746397 3.747061 2.467213 2.468132 1.454340 0.000000 14.165773 14.102718 12.958332 13.170222 7.663978 1.431688 2.718881 10.840041 12.036801 12.919004 13.353785 12.251537 11.357134 9.806057 11.846581 8.573698 6.321565 6.066423 5.479624 4.844643 4.085903 3.662929 2.385813 0.000000 14.806516 14.828035 13.921411 13.744535 8.400802 2.398569 4.207073 11.677321 12.784307 13.608342 14.145553 13.127114 12.300528 10.549449 12.468658 9.435974 7.128345 7.121089 6.068791 6.031196 4.742858 4.718871 3.674059 1.513742 0.000000 2.606031 4.112504 4.268989 2.533401 5.723613 11.361595 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8.381162 9.282381 9.593776 10.014053 11.386652 13.523844 14.241183 5.010674 4.862221 3.501256 2.338554 3.144132 2.740066 4.096851 5.455417 6.760289 6.629962 6.456709 6.464258 5.287474 3.184857 0.000000 3.103525 5.778307 6.698992 0.990868 6.750796 12.360420 11.770454 4.049534 2.774894 3.506265 4.737747 5.556506 5.042764 4.926534 2.035403 5.591087 7.725614 7.842331 8.885094 9.084058 9.991730 10.093379 11.402270 13.709202 14.640607 2.530011 4.099024 4.652096 6.071106 4.889178 5.974943 5.850648 4.646213 2.371480 2.872183 2.377366 5.052973 6.100233 6.563057 7.456713 0.000000 8.281965 8.807052 7.752278 6.996533 2.781861 5.822381 4.950221 4.717428 5.826671 7.134047 7.636321 6.749294 5.444954 4.118672 5.681930 2.590511 2.195604 1.093556 3.460727 2.167235 3.929419 3.443225 4.659212 7.103478 8.243119 6.216489 7.136286 8.062370 6.675540 5.876888 4.962666 4.639563 4.633180 4.866679 5.781697 8.131173 2.357247 2.366612 9.262228 7.618866 7.151541 0.000000 9.114125 8.915365 8.523840 8.401171 2.562344 4.846532 5.863765 6.192873 7.221310 7.829624 8.335885 7.444784 6.911561 4.763477 7.045937 4.034664 2.167985 3.443432 1.094030 3.917987 2.183840 3.453159 4.729626 6.311603 6.674630 8.123730 7.217967 9.213482 6.725521 7.860748 6.439803 4.580714 4.725294 6.778605 6.457449 9.038185 4.516621 4.520473 9.411053 8.240744 9.017924 4.352543 0.000000 10.746938 11.251932 10.095199 9.269443 4.661474 4.039586 2.550899 7.218566 8.310244 9.611182 10.120302 9.168188 7.887060 6.511425 8.029102 4.977440 3.439544 2.180390 3.919141 1.095085 3.433928 2.164098 2.664232 5.039551 6.385044 8.687639 9.544242 10.557890 9.017895 8.297171 7.290050 6.907656 6.921300 7.148566 8.042101 10.539592 4.740208 4.753559 11.687013 9.849586 9.414109 2.505984 5.012963 0.000000 11.418248 11.358139 10.715370 10.384189 4.554020 2.419292 4.026925 8.272662 9.355732 10.156572 10.676166 9.709047 8.975931 6.955224 9.060002 5.873959 3.438509 3.929092 2.172367 3.436700 1.093241 2.175961 2.769673 3.827913 4.159414 10.151953 9.626930 11.476702 9.075533 9.813314 8.378209 6.889152 7.003971 8.576292 8.558344 11.271170 6.118631 6.127660 11.826010 10.354270 10.910614 5.022542 2.528855 4.328640 0.000000 14.903515 15.266388 14.399099 13.334235 8.209349 2.118887 2.675626 11.620475 12.652345 13.750143 14.369547 13.417124 12.381495 10.543873 12.149060 9.166894 6.840446 6.409053 6.123445 5.099640 4.746595 4.078551 2.701691 1.105218 2.200628 13.247333 13.388496 15.009175 12.979612 12.994790 11.753925 10.730676 10.653198 11.382168 11.825601 14.615385 9.036367 9.227534 15.751909 14.049505 13.676104 7.239554 6.822256 5.057743 4.421881 0.000000 15.100590 15.166109 14.021755 13.784659 8.214111 2.119141 2.680404 11.610136 12.787601 13.851129 14.287077 13.186628 12.173971 10.552246 12.495997 9.174262 6.844945 6.414562 6.126058 5.105129 4.748248 4.082078 2.705076 1.105179 2.200846 13.358291 13.521061 14.914581 12.740966 12.785807 11.418792 10.599440 10.816004 11.759180 12.225552 14.925994 9.220008 9.058557 15.549077 13.563679 14.105136 7.245843 6.824182 5.064348 4.421281 1.788065 0.000000 16.548337 16.594261 15.735376 15.213525 9.670444 3.395073 4.869953 13.289546 14.384372 15.323229 15.851408 14.823221 13.953842 12.080937 13.970892 10.826237 8.377088 8.247408 7.354501 7.047636 5.992277 5.789638 4.584282 2.165562 1.105333 15.074917 14.844043 16.585784 14.246700 14.673269 13.257615 12.075209 12.167101 13.317739 13.534313 16.327086 10.881347 10.897620 17.030308 15.288025 15.648131 9.197108 7.779930 7.202655 5.263293 2.548691 2.550241 0.000000 15.192694 15.304913 14.686139 13.853532 8.445274 2.676454 4.656376 12.121846 13.133912 14.004648 14.617804 13.682512 12.886349 10.845362 12.644484 9.678528 7.227907 7.296871 6.101140 6.252185 4.820476 4.903440 4.002756 2.178738 1.103474 13.892773 13.457832 15.402330 13.059101 13.663946 12.276400 10.856806 10.814849 12.054367 12.122681 14.939333 9.720897 9.899934 15.798433 14.302350 14.354791 8.309027 6.415527 6.617500 3.985821 2.549772 3.114699 1.790738 0.000000 15.389455 15.207999 14.318973 14.291096 8.453050 2.678859 4.660360 12.114974 13.267482 14.107103 14.539811 13.459413 12.689864 10.856648 12.981604 9.688536 7.235211 7.304428 6.106971 6.259098 4.825212 4.908975 4.007017 2.179188 1.103520 14.001731 13.593110 15.313162 12.824833 13.468043 11.958494 10.730149 10.978634 12.414313 12.516693 15.246828 9.894955 9.745342 15.599168 13.827847 14.767516 8.317115 6.420904 6.624585 3.988436 3.114917 2.549419 1.790693 1.790537 0.000000 0.5463567 0.0549246 0.0528454 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102075 LenC2= 14392 LenP2D= 44202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.74D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 275 275 275 275 275 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1242.03199164585 -1242.19202558036 -0.160033934515 -1242.35322092841 -0.161195348047 -1241.10578262792 1.247438300483 -1242.36304130100 -1.257258673072 -1242.50111743965 -0.138076138658 -1242.50163166194 -0.000514222289 -1242.50245729904 -0.000825637094 -1242.50252473789 -0.000067438856 -1242.50252928230 -0.000004544410 -1242.50248422236 0.000045059944 -1242.50249290538 -0.000008683021 -1242.50249022841 0.000002676968 -1242.50249324866 -0.000003020244 -1242.50249336694 -0.000000118281 -1242.50249336855 -0.000000001613 -1242.50249336867 -0.000000000121 -1242.50249336871 -0.000000000037 -1242.50249337 18 1.238605889252e+03 -7.293972926629e+03 2.619434118362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02344644e+00 -9.77932144e-02 -5.14153469e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 8 7 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 1 1 0.028796263 0.013076152 -0.000777430 0.006753808 -0.011843683 0.026963602 0.027158571 0.017721337 -0.004643715 0.019181089 -0.036311310 0.009468293 0.000927218 -0.023218408 0.029759718 0.008354734 -0.012661914 0.016114231 -0.016196636 0.016283530 -0.021585407 -0.008799393 0.001894277 -0.005568963 -0.011760786 0.004492617 -0.003450100 0.002006865 0.004922064 0.002330965 -0.007386299 0.003048748 -0.000430596 -0.013609587 -0.014871917 -0.004891302 0.012512145 -0.001549259 -0.016864677 -0.007177238 -0.006065680 0.007244812 -0.017321498 0.014789485 0.000701232 0.013451486 0.007541137 -0.010603561 0.006714656 0.004448828 -0.002558896 -0.011029839 0.013930746 -0.016961632 -0.005160719 -0.009699844 0.013461886 0.007431823 0.008139609 -0.007142854 0.010610367 -0.010178968 0.015571351 -0.006903862 -0.002775133 0.000830985 0.010088071 0.000854729 0.000755582 -0.026462335 -0.001964608 -0.003444184 0.006451713 -0.004022028 0.005934361 0.004136937 0.004077979 -0.006125088 -0.011655922 0.004996177 0.007445529 -0.001472249 -0.002655045 -0.015759670 -0.004041154 -0.009368733 0.010073216 0.007809364 -0.000670244 -0.003586554 -0.010085656 0.000007697 0.003658725 0.000857571 0.004563027 0.011244856 -0.000102903 -0.005824561 -0.002325364 -0.011906484 0.004669545 -0.004979373 -0.001039968 -0.002852241 0.005500863 0.000557194 -0.018151248 -0.001875899 -0.002371036 -0.000084423 -0.005697809 0.004908729 0.009027030 -0.005730049 0.004836004 0.015995758 0.001131895 -0.009010631 0.013703803 -0.001383196 0.012139805 0.000116486 -0.010751005 0.005679193 0.001411893 -0.001156303 0.004412023 -0.002394416 0.003302193 -0.005990924 0.001791224 -0.002998952 -0.006622038 -0.000111994 -0.001716306 -0.001203885 0.002201094 -0.007925812 -0.002174670 0.007306967 -0.003380247 -0.006232841 0.000363024 -0.001715704 0.000820946 -0.006505103 -0.001689127 -0.000878019 0.002405796 0.006225481 0.036311310 0.010207789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1242.54371364049 -1242.54379517101 -0.000081530514 -1242.54379229501 0.000002875995 -1242.54379783520 -0.000005540190 -1242.54388038203 -0.000082546826 -1242.54388556433 -0.000005182301 -1242.54388136160 0.000004202730 -1242.54388627178 -0.000004910183 -1242.54388646182 -0.000000190032 -1242.54388646202 -0.000000000210 -1242.54388646218 -0.000000000160 -1242.54388646219 -0.000000000005 -1242.54388646 12 1.236736227334e+03 -7.181887669132e+03 2.564739023348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13234 0.85945 0.94321 0.92946 1.08550 1.06339 1.29231 0.38929 0.27032 0.47876 1.13236 0.85943 0.94688 0.92189 1.24648 1.10406 1.08548 0.44714 0.32409 0.36317 1.13235 0.85947 0.94283 0.92869 1.13872 0.97197 1.32467 0.41220 0.23616 0.51113 1.13235 0.85949 0.94527 0.91084 1.14977 1.20373 1.08238 0.39211 0.46404 0.30207 1.13232 0.85937 0.94337 0.90721 0.97389 1.29644 1.16284 0.17457 0.45462 0.35645 1.13240 0.85927 0.94956 0.90309 0.99532 1.25520 1.16390 0.19729 0.46767 0.36752 1.13253 0.85917 0.97394 0.85957 1.27726 1.02809 1.07139 0.41969 0.38613 0.25771 1.15929 0.83103 0.81838 0.74050 0.96530 0.89766 1.17186 0.15233 0.04645 0.31957 1.17438 0.81404 0.73085 0.56362 0.83424 0.84511 0.90825 0.11464 0.01087 0.16019 1.17444 0.81403 0.74074 0.54238 0.78461 0.85238 0.90944 0.03395 0.12234 0.10336 1.17442 0.81398 0.74193 0.54292 0.85529 0.90202 0.79896 0.10825 0.12454 0.03789 1.17446 0.81405 0.74301 0.53937 0.87627 0.73693 0.92837 0.10595 0.02506 0.18548 1.17433 0.81412 0.73298 0.64503 0.91482 0.80575 0.91498 0.20059 0.11259 0.18164 1.17429 0.81412 0.72900 0.67007 0.82001 0.95642 0.86695 0.05768 0.19540 0.11873 1.17442 0.81412 0.74022 0.66513 0.80488 0.83234 0.94203 0.08846 0.09674 0.23837 1.17446 0.81403 0.75065 0.62190 0.78337 0.96133 0.82909 0.03144 0.21987 0.11781 1.17449 0.81402 0.78068 0.29724 0.77605 0.79936 0.94718 -0.06386 0.18293 -0.07445 1.17430 0.81413 0.74575 0.53336 0.93290 0.80599 0.90376 0.05480 0.27908 0.09639 1.17434 0.81410 0.74824 0.55133 0.91393 0.78986 0.92753 0.03368 0.24567 0.16978 1.17441 0.81395 0.75277 0.58437 0.91674 0.73557 0.94894 0.05740 0.21410 0.15708 1.17441 0.81400 0.75518 0.55984 0.93733 0.73828 0.92706 0.07694 0.22292 0.10778 1.17431 0.81394 0.75039 0.46781 0.88506 0.82025 0.91833 -0.05847 0.22486 -0.21619 1.17461 0.81385 0.80307 0.23599 0.89906 0.73622 0.81579 0.06107 0.17578 0.10029 1.17444 0.81422 0.75049 0.59714 0.66412 0.97656 0.93333 0.02746 0.19485 0.08788 1.17422 0.81436 0.72602 0.68221 0.91111 0.93232 0.87642 0.19051 0.22720 0.14074 0.51270 0.25637 0.51287 0.27653 0.50938 0.26693 0.51457 0.26146 0.51217 0.24063 0.51577 0.27498 0.51365 0.26154 0.51551 0.25813 0.51303 0.26558 0.51665 0.25659 0.47121 0.17666 0.51385 0.26699 0.51366 0.26627 0.48338 0.16455 0.48775 0.16663 0.48494 0.16169 0.51584 0.23117 0.51130 0.23529 0.51011 0.22102 0.51173 0.21617 0.51291 0.25853 0.51297 0.25872 0.50741 0.28069 0.50885 0.26179 0.50888 0.26213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O O N 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 H H -0.444029 -0.430971 -0.458195 -0.442051 -0.261066 -0.291219 -0.265475 -0.102369 -0.156190 -0.077661 -0.100203 -0.128946 -0.496836 -0.402685 -0.396721 -0.303954 0.366355 -0.340471 -0.368457 -0.355326 -0.313758 0.219722 0.184277 -0.220503 -0.675117 0.230924 0.210595 0.223692 0.223965 0.247198 0.209250 0.224806 0.226361 0.221388 0.226760 0.352132 0.219153 0.220071 0.352073 0.345624 0.353373 0.252988 0.253408 0.268869 0.272093 0.228565 0.228306 0.211900 0.229360 0.228995 0.00000 -1.02257569e+00 7.44352253e-01 -2.83555155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5991 1.8920 -0.7207 3.2946 -182.9774 -145.1568 -146.1070 12.6997 -29.3758 7.0317 -24.8970 12.9236 11.9734 12.6997 -29.3758 7.0317 -567.3827 95.9376 7.8737 5.0613 38.4059 15.5759 44.8232 8.6458 21.7807 42.2162 -22530.7864 -1488.5653 -1051.4343 195.1961 -1437.1912 -249.6472 -133.8484 -340.7225 -120.9313 -3941.8710 -4020.9669 -373.1354 181.3324 28.8791 -150.1636 0 -1242.5438865 6.129E-9 1.745E-5 -18.5102945,9.6083865,8.901908,9.4419061,-21.8401913,5.2278937 C01 [X(C17H25N1O7)] -1.0225757 0.7443523 -0.2835552 @ 0.000057014 -0.000014049 -0.000044261 0.000020541 -0.000003089 0.000015468 0.000002906 0.000009562 0.000005670 0.000000125 -0.000015464 -0.000021819 -0.000014770 -0.000024949 0.000018502 0.000013575 0.000004870 0.000029114 -0.000002174 -0.000005803 0.000012359 -0.000007004 -0.000035327 -0.000086393 -0.000001303 0.000016461 -0.000002340 -0.000071010 0.000030080 0.000027997 0.000003503 -0.000008944 -0.000000394 -0.000015951 -0.000019189 -0.000017906 0.000038758 0.000052564 0.000049997 -0.000025103 -0.000002830 0.000049815 0.000002719 0.000006783 -0.000001574 0.000020353 0.000030950 -0.000035932 -0.000000891 0.000018681 -0.000010418 0.000028248 -0.000002543 0.000021462 -0.000018751 -0.000008219 0.000000542 -0.000010217 0.000008647 0.000009322 -0.000001644 -0.000004293 0.000007384 0.000000273 -0.000002699 -0.000016539 0.000011112 0.000013833 -0.000027653 -0.000029307 -0.000007276 -0.000017282 -0.000000008 -0.000003351 -0.000009724 0.000001668 0.000005928 0.000005307 0.000010304 -0.000000729 -0.000008416 -0.000001631 0.000002214 0.000007514 -0.000000363 -0.000003114 0.000002911 -0.000001691 -0.000006912 -0.000005970 -0.000004519 0.000002798 0.000005256 0.000000217 -0.000006799 -0.000001465 0.000004047 -0.000010022 0.000004035 0.000000067 -0.000000562 -0.000006720 -0.000005817 0.000005604 0.000000291 -0.000004232 -0.000002990 0.000011570 -0.000005039 -0.000002741 0.000004909 0.000000194 -0.000005881 0.000002576 -0.000004430 -0.000007102 0.000006991 -0.000001532 -0.000005018 0.000005720 -0.000001584 0.000009695 0.000001046 0.000000089 0.000000857 -0.000008468 0.000005817 -0.000005282 0.000000632 -0.000000023 0.000004472 -0.000002291 0.000001421 -0.000003445 0.000000148 0.000002463 0.000003151 -0.000000266 0.000002143 0.000004100 0.000009886 -0.000002870 -0.000002608 0.000001694 0.000001882 -0.000006528 0.000000782 0.000002423 -0.000003490 0.000006929 330.18439999999975 AuxInfo=1/0/N:25,24,20,21,18,19,14,16,13,15,22,17,9,12,10,11,23,8,4,3,1,2,7,6,5/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,17.3,23.1/rA:50OOOOOOO1NCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s2s10;s3s11;s8s12;s8;s4s9;s5s14;s5;s17;s17;s18;s19;s20s21;s6s7s22;s6;s24;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s2;s3;s4;s18;s19;s20;s21;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000072004 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C17H25NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.18439999999975 0 1 AuxInfo=1/0/N:25,24,20,21,18,19,14,16,13,15,22,17,9,12,10,11,23,8,4,3,1,2,7,6,5/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,17.3,23.1/rA:50OOOOOOO1NCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s2s10;s3s11;s8s12;s8;s4s9;s5s14;s5;s17;s17;s18;s19;s20s21;s6s7s22;s6;s24;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s2;s3;s4;s18;s19;s20;s21;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32566.inp" -scrdir="/scratch/" chk=000072004-Freq.chk nprocshared=8 mem=31GB #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 000072004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 16 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000713 0.000129 0.102044 0.024456 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.927339e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2137.8685790110 300 700 300 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.18439999999975 AuxInfo=1/0/N:25,24,20,21,18,19,14,16,13,15,22,17,9,12,10,11,23,8,4,3,1,2,7,6,5/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,17.3,23.1/rA:50OOOOOOO1NCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s2s10;s3s11;s8s12;s8;s4s9;s5s14;s5;s17;s17;s18;s19;s20s21;s6s7s22;s6;s24;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s2;s3;s4;s18;s19;s20;s21;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.920252 0.000000 4.763339 2.862941 0.000000 2.780381 5.401304 6.569202 0.000000 6.988602 7.058085 6.518339 6.256342 0.000000 13.266176 13.392135 12.505785 11.959809 6.383688 0.000000 13.057815 13.440842 12.317628 11.548234 6.512886 2.332715 0.000000 3.814172 4.241243 3.806942 3.807661 3.729666 9.930323 9.571615 0.000000 2.490409 3.816257 4.232573 2.509770 4.844844 11.039780 10.675075 1.485828 0.000000 1.463344 2.430236 3.788196 3.068454 5.686284 12.036999 11.890216 2.555882 1.568181 0.000000 2.407482 1.464584 2.387240 4.482606 6.208236 12.564930 12.411510 2.963220 2.554447 1.536755 0.000000 3.792496 2.451893 1.478946 5.309772 5.343744 11.554355 11.408542 2.494055 2.921126 2.562827 1.540890 0.000000 4.221510 3.828814 2.512938 4.932328 4.551452 10.615591 10.232510 1.481361 2.439497 2.970259 2.557808 1.548656 0.000000 4.674136 4.819632 4.543182 4.453953 2.413966 8.773035 8.681106 1.484113 2.562691 3.322685 3.843578 3.187125 2.496444 0.000000 3.049902 5.005082 5.752371 1.479864 4.813036 10.677865 10.317166 2.503923 1.548236 2.587449 3.939004 4.381239 3.818235 3.003789 0.000000 5.996531 6.311793 5.645266 5.235315 1.474592 7.463905 7.195451 2.468525 3.653889 4.729124 5.247393 4.443009 3.388012 1.537313 3.768134 0.000000 8.285296 8.436177 7.714059 7.295197 1.398603 5.042037 5.124965 4.917571 6.050536 7.017045 7.541982 6.619195 5.694622 3.734368 5.890862 2.466209 0.000000 8.806250 9.178383 8.218330 7.571980 2.491089 4.854123 4.301461 5.281914 6.417440 7.602583 8.120896 7.190184 6.026137 4.404121 6.221464 2.897575 1.419776 0.000000 9.284240 9.262969 8.663069 8.362685 2.382644 4.183407 4.890652 6.107076 7.198701 8.005691 8.526300 7.593135 6.847086 4.783641 6.988862 3.739618 1.419618 2.463173 0.000000 10.192186 10.572933 9.539980 8.836106 3.750006 3.700477 2.894064 6.681801 7.802727 9.004789 9.524173 8.562247 7.387715 5.802972 7.534099 4.304479 2.439214 1.407826 2.824284 0.000000 10.603194 10.643236 9.921175 9.517115 3.680144 2.780343 3.718680 7.346441 8.451677 9.343447 9.867712 8.899196 8.065961 6.093256 8.174378 4.907757 2.443144 2.835921 1.403067 2.449782 0.000000 11.027113 11.252650 10.330009 9.741792 4.225574 2.396085 2.440561 7.606543 8.729763 9.802667 10.329109 9.343488 8.315018 6.535641 8.426567 5.147589 2.829884 2.458083 2.451820 1.417208 1.422685 0.000000 12.473430 12.731670 11.735555 11.085227 5.711341 1.401030 1.258713 9.040110 10.156217 11.266719 11.793313 10.788739 9.724865 8.008685 9.809430 6.594731 4.315021 3.797944 3.828442 2.492301 2.550086 1.485848 0.000000 14.721241 14.876572 13.932474 13.336414 7.862590 1.492632 2.739550 11.366574 12.473804 13.504502 14.033468 13.008795 12.037765 10.241045 12.082130 8.902176 6.506757 6.202169 5.675652 4.939202 4.272619 3.769814 2.450730 0.000000 15.473292 15.497872 14.676518 14.188013 8.591604 2.422542 4.231999 12.233009 13.326964 14.241541 14.768338 13.749218 12.903750 11.004479 12.930608 9.774332 7.316307 7.260511 6.261917 6.121227 4.911478 4.807311 3.724127 1.525455 0.000000 2.634588 4.163263 4.299337 2.675090 5.654976 11.699499 11.140892 2.091363 1.113739 2.160059 2.789765 3.250198 2.622426 3.444920 2.154331 4.326428 6.767887 6.945799 8.004859 8.300509 9.198432 9.342090 10.727397 13.101925 14.037194 0.000000 2.131545 2.566533 4.223443 3.427858 5.315903 11.632685 11.692153 2.888063 2.204853 1.114389 2.168784 2.913047 3.465412 3.132716 2.820235 4.617356 6.686050 7.452152 7.522474 8.837107 8.893846 9.494498 10.971397 13.114090 13.751269 3.088212 0.000000 2.526669 2.129801 2.531725 4.622805 6.957902 13.256911 12.935767 3.421307 2.875503 2.157955 1.112642 2.160694 2.851082 4.575363 4.287835 5.846739 8.234647 8.662847 9.313794 10.055902 10.616245 10.964259 12.403855 14.705399 15.515878 2.658321 3.069813 0.000000 4.226274 2.599139 2.130022 5.659785 4.872617 11.051040 11.119406 2.787282 3.362035 2.884985 2.164534 1.111412 2.195052 2.930073 4.620753 4.253221 6.188683 6.951760 7.004281 8.304945 8.346453 8.938141 10.397673 12.520993 13.160512 3.973732 2.796312 3.068673 0.000000 4.299912 4.197814 2.708385 4.994524 5.421193 11.310253 10.728882 2.125004 2.687695 3.326145 2.826260 2.178024 1.107359 3.417197 4.086978 4.124272 6.465840 6.600882 7.702198 7.925028 8.856636 8.967667 10.331074 12.697142 13.644886 2.384551 4.085560 2.670122 3.101319 0.000000 5.301829 4.636658 2.826103 5.855105 4.185111 9.951590 9.569680 2.122724 3.398193 3.992368 3.518992 2.198155 1.106410 2.639259 4.618998 3.155089 5.197717 5.490566 6.320674 6.792714 7.474596 7.692264 9.068280 11.350978 12.221002 3.621768 4.327910 3.848776 2.528535 1.784299 0.000000 5.083829 4.567765 4.113368 5.343844 2.566541 8.839276 8.939249 2.161997 3.281126 3.640736 3.815853 2.886372 2.572238 1.109330 3.954254 2.160233 3.912256 4.769998 4.764288 6.120642 6.114820 6.706238 8.182534 10.318714 10.987350 4.152204 3.309057 4.668415 2.312474 3.649995 2.480273 0.000000 4.416070 4.873219 5.206173 3.991721 2.667627 8.922949 8.981225 2.151160 2.632568 3.197822 4.065308 3.761643 3.350885 1.103590 2.618057 2.165291 3.992076 4.801502 4.878414 6.156495 6.215082 6.773425 8.244972 10.397217 11.083134 3.678675 2.739168 4.885742 3.395318 4.227084 3.675230 1.767444 0.000000 4.071740 5.917986 6.255875 2.140891 4.485650 10.008429 9.475885 2.649026 2.184004 3.538921 4.731316 4.919937 4.027964 3.070819 1.108248 3.361946 5.372689 5.491055 6.558826 6.747225 7.635837 7.729937 9.058896 11.371535 12.304225 2.547308 3.803327 5.003010 5.186359 4.222722 4.656521 4.150800 2.861143 0.000000 3.368590 5.075551 6.093439 2.038832 4.477149 10.314508 10.180957 2.916465 2.212513 2.810560 4.239153 4.644235 4.280561 2.894245 1.102652 3.734159 5.597150 6.137349 6.530851 7.430279 7.755270 8.163902 9.563925 11.736859 12.480206 3.089465 2.590920 4.814876 4.624952 4.776658 4.993119 3.747766 2.133004 1.801106 0.000000 0.999653 3.846273 5.607660 1.939952 6.938592 13.064681 12.827566 3.998763 2.553991 2.002083 3.267949 4.511757 4.701654 4.762848 2.565604 5.963292 8.175713 8.654354 9.173195 10.006925 10.454164 10.844289 12.264557 14.500083 15.264133 2.741987 2.463861 3.409599 4.881405 4.789008 5.758887 5.338326 4.351886 3.590235 2.862741 0.000000 6.025424 6.828480 6.352919 4.761259 2.130152 7.512308 7.045262 2.776445 3.649510 4.933268 5.677493 5.097742 3.937579 2.189206 3.382742 1.107850 2.766561 2.853992 4.087666 4.198254 5.113202 5.170215 6.553652 8.905215 9.857158 4.221834 4.904889 6.175045 5.044976 4.481075 3.888440 3.087064 2.493928 2.707991 3.438563 5.825488 0.000000 6.471257 6.570148 5.404939 5.887686 2.128963 7.525547 7.059288 2.687526 4.061320 5.177949 5.430910 4.415885 3.178089 2.186179 4.448890 1.108771 2.773057 2.864277 4.094085 4.210629 5.122554 5.182121 6.566996 8.919903 9.872336 4.525355 5.228999 5.906647 4.357401 3.788606 2.657353 2.553611 3.090120 3.986460 4.612121 6.542946 1.801684 0.000000 3.761745 0.992315 2.447055 6.267534 7.577436 13.840664 13.873391 4.774245 4.525721 3.282083 1.991022 2.589014 4.065759 5.395493 5.834271 6.829860 8.928523 9.645300 9.751624 11.025457 11.115203 11.710861 13.177410 15.316108 15.938937 4.748085 3.500724 2.362160 2.811108 4.345558 4.752711 5.024902 5.596109 6.682551 5.970224 4.727437 7.425448 6.952533 0.000000 5.650236 3.643919 0.989533 7.300162 6.384782 12.119269 11.980815 4.173522 4.869803 4.557257 3.256275 2.038974 2.820593 4.692581 6.349309 5.642531 7.501757 8.018076 8.381162 9.282381 9.593776 10.014053 11.386652 13.523844 14.241183 5.010674 4.862221 3.501255 2.338555 3.144131 2.740066 4.096851 5.455417 6.760289 6.629962 6.456709 6.464258 5.287474 3.184857 0.000000 3.103525 5.778308 6.698992 0.990868 6.750796 12.360420 11.770454 4.049534 2.774894 3.506265 4.737747 5.556506 5.042764 4.926534 2.035403 5.591087 7.725614 7.842331 8.885093 9.084058 9.991729 10.093379 11.402269 13.709202 14.640606 2.530011 4.099024 4.652097 6.071106 4.889179 5.974943 5.850648 4.646213 2.371479 2.872183 2.377367 5.052973 6.100232 6.563058 7.456713 0.000000 8.281965 8.807053 7.752277 6.996533 2.781861 5.822381 4.950220 4.717429 5.826671 7.134047 7.636321 6.749294 5.444955 4.118673 5.681931 2.590512 2.195604 1.093556 3.460728 2.167234 3.929419 3.443224 4.659212 7.103478 8.243118 6.216489 7.136286 8.062370 6.675540 5.876889 4.962666 4.639564 4.633181 4.866680 5.781697 8.131174 2.357248 2.366613 9.262228 7.618867 7.151541 0.000000 9.114125 8.915365 8.523840 8.401171 2.562343 4.846532 5.863765 6.192874 7.221310 7.829624 8.335885 7.444784 6.911561 4.763477 7.045937 4.034665 2.167985 3.443432 1.094030 3.917987 2.183839 3.453159 4.729626 6.311604 6.674630 8.123730 7.217966 9.213481 6.725520 7.860748 6.439803 4.580715 4.725294 6.778605 6.457449 9.038185 4.516622 4.520474 9.411053 8.240744 9.017924 4.352544 0.000000 10.746938 11.251932 10.095199 9.269443 4.661474 4.039586 2.550899 7.218567 8.310245 9.611182 10.120302 9.168188 7.887060 6.511426 8.029103 4.977441 3.439544 2.180391 3.919142 1.095086 3.433928 2.164098 2.664232 5.039550 6.385044 8.687638 9.544243 10.557890 9.017895 8.297171 7.290050 6.907657 6.921300 7.148566 8.042101 10.539593 4.740209 4.753559 11.687013 9.849586 9.414109 2.505984 5.012964 0.000000 11.418247 11.358139 10.715369 10.384189 4.554019 2.419292 4.026925 8.272662 9.355732 10.156571 10.676166 9.709047 8.975930 6.955224 9.060002 5.873959 3.438509 3.929092 2.172367 3.436700 1.093241 2.175961 2.769673 3.827914 4.159414 10.151952 9.626929 11.476701 9.075532 9.813314 8.378209 6.889152 7.003971 8.576292 8.558344 11.271170 6.118631 6.127660 11.826010 10.354270 10.910613 5.022542 2.528855 4.328641 0.000000 14.903514 15.266388 14.399098 13.334235 8.209348 2.118887 2.675627 11.620475 12.652345 13.750143 14.369547 13.417123 12.381494 10.543872 12.149060 9.166894 6.840446 6.409053 6.123445 5.099640 4.746595 4.078550 2.701691 1.105218 2.200628 13.247333 13.388495 15.009175 12.979611 12.994790 11.753925 10.730676 10.653198 11.382168 11.825601 14.615385 9.036366 9.227534 15.751908 14.049505 13.676104 7.239554 6.822256 5.057743 4.421881 0.000000 15.100589 15.166109 14.021755 13.784659 8.214111 2.119142 2.680404 11.610136 12.787601 13.851128 14.287077 13.186627 12.173971 10.552245 12.495998 9.174262 6.844945 6.414562 6.126058 5.105128 4.748248 4.082077 2.705076 1.105179 2.200847 13.358290 13.521061 14.914581 12.740965 12.785807 11.418791 10.599440 10.816005 11.759180 12.225552 14.925994 9.220008 9.058557 15.549077 13.563679 14.105136 7.245843 6.824183 5.064348 4.421281 1.788066 0.000000 16.548336 16.594261 15.735375 15.213525 9.670443 3.395073 4.869953 13.289546 14.384372 15.323228 15.851408 14.823220 13.953842 12.080936 13.970891 10.826237 8.377087 8.247408 7.354501 7.047635 5.992277 5.789638 4.584282 2.165562 1.105333 15.074916 14.844042 16.585783 14.246699 14.673268 13.257614 12.075209 12.167100 13.317739 13.534313 16.327086 10.881346 10.897620 17.030308 15.288024 15.648130 9.197108 7.779930 7.202655 5.263293 2.548691 2.550242 0.000000 15.192694 15.304913 14.686138 13.853531 8.445273 2.676452 4.656376 12.121846 13.133912 14.004647 14.617803 13.682511 12.886348 10.845361 12.644484 9.678528 7.227907 7.296871 6.101140 6.252184 4.820476 4.903439 4.002755 2.178738 1.103473 13.892772 13.457831 15.402329 13.059100 13.663946 12.276399 10.856806 10.814848 12.054367 12.122681 14.939333 9.720896 9.899934 15.798433 14.302350 14.354790 8.309026 6.415527 6.617499 3.985821 2.549771 3.114699 1.790737 0.000000 15.389454 15.207999 14.318973 14.291096 8.453049 2.678858 4.660360 12.114974 13.267482 14.107103 14.539811 13.459413 12.689863 10.856648 12.981604 9.688536 7.235211 7.304429 6.106971 6.259098 4.825213 4.908975 4.007017 2.179188 1.103520 14.001731 13.593110 15.313161 12.824832 13.468043 11.958493 10.730149 10.978634 12.414313 12.516693 15.246828 9.894955 9.745342 15.599168 13.827847 14.767515 8.317115 6.420904 6.624585 3.988436 3.114917 2.549420 1.790693 1.790536 0.000000 C17H25NO7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.18439999999975 AuxInfo=1/0/N:25,24,20,21,18,19,14,16,13,15,22,17,9,12,10,11,23,8,4,3,1,2,7,6,5/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,17.3,23.1/rA:50OOOOOOO1NCCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s2s10;s3s11;s8s12;s8;s4s9;s5s14;s5;s17;s17;s18;s19;s20s21;s6s7s22;s6;s24;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s2;s3;s4;s18;s19;s20;s21;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5463568 0.0549246 0.0528454 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= 20100 NPrTT= 102075 LenC2= 14392 LenP2D= 44202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.74D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 275 275 275 275 275 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1242.09710589238 -1242.24375215294 -0.146646260554 -1242.37348172765 -0.129729574715 -1241.27873004720 1.094751680454 -1242.43266565119 -1.153935603987 -1242.53721559124 -0.104549940051 -1242.54210060292 -0.004885011680 -1242.54359511551 -0.001494512592 -1242.54367009951 -0.000074984001 -1242.54368538284 -0.000015283326 -1242.54375604040 -0.000070657562 -1242.54375553733 0.000000503063 -1242.54375651994 -0.000000982605 -1242.54375667407 -0.000000154132 -1242.54375677332 -0.000000099254 -1242.54375677614 -0.000000002820 -1242.54375677636 -0.000000000211 -1242.54375677636 -0.000000000001 -1242.54375678 18 1.236736744780e+03 -7.181888502550e+03 2.564739421983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212475. IVT= 293350 IEndB= 293350 NGot= 4160749568 MDV= 3141172394 LenX= 3141172394 LenY= 3141081953 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= 45150 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032933997. 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 5.04D+02 1.66D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 1.75D+02 2.80D+00. 150 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 5.12D-01 6.19D-02. 150 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 1.97D-04 9.19D-04. 95 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 3.06D-08 1.27D-05. 5 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 2.67D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.22D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 702 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.037 -0.929 169.172 -1.044 12.827 181.006 486.174 -4.014 267.773 -18.129 46.143 365.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3745.900S Thu Jun 8 04:52:04 2017 -18.80820 -18.79970 -18.79440 -18.78046 -18.75187 -18.74895 -18.74110 -14.01795 -10.02268 -9.98218 -9.96998 -9.96796 -9.96224 -9.95449 -9.95194 -9.95170 -9.95040 -9.94746 -9.94201 -9.92415 -9.92139 -9.92016 -9.92015 -9.91577 -9.89560 -0.99925 -0.98500 -0.95975 -0.95002 -0.92294 -0.92135 -0.90794 -0.86860 -0.79159 -0.73429 -0.71352 -0.71243 -0.69838 -0.68962 -0.67457 -0.63861 -0.61393 -0.59194 -0.57864 -0.56319 -0.55165 -0.55078 -0.51829 -0.51062 -0.49740 -0.48743 -0.47987 -0.47438 -0.46707 -0.45656 -0.44654 -0.43871 -0.43270 -0.42834 -0.42373 -0.40994 -0.40445 -0.39747 -0.39142 -0.38812 -0.38427 -0.37803 -0.37668 -0.37030 -0.36334 -0.35595 -0.35105 -0.34747 -0.34235 -0.34117 -0.33811 -0.33104 -0.32479 -0.31869 -0.31130 -0.30156 -0.29947 -0.29212 -0.28571 -0.28392 -0.27576 -0.25211 -0.24979 -0.24203 -0.24041 -0.22299 -0.21634 -0.21060 -0.20974 -0.18013 -0.07922 -0.04974 -0.00041 0.00908 0.01558 0.03413 0.04865 0.05719 0.06123 0.06941 0.07505 0.08001 0.08916 0.09086 0.09536 0.10473 0.10612 0.10760 0.10862 0.11314 0.11800 0.12996 0.13122 0.13383 0.14599 0.14883 0.14991 0.15361 0.15636 0.15863 0.16362 0.16403 0.16662 0.17010 0.17467 0.17863 0.18122 0.18999 0.19186 0.19370 0.19800 0.20398 0.20924 0.21247 0.22299 0.22818 0.23510 0.24110 0.24970 0.25254 0.26555 0.26976 0.27044 0.27587 0.27710 0.27861 0.29086 0.29501 0.29644 0.30386 0.30979 0.31968 0.32157 0.32224 0.32946 0.33043 0.33791 0.34722 0.35329 0.35630 0.36516 0.36723 0.37086 0.37630 0.38584 0.38853 0.38924 0.39754 0.40876 0.41364 0.41905 0.42225 0.42672 0.43498 0.44157 0.44596 0.44987 0.45217 0.46869 0.48000 0.48316 0.49029 0.49348 0.50828 0.51392 0.52280 0.53087 0.53214 0.55340 0.56665 0.60681 0.61571 0.62022 0.62958 0.64605 0.65078 0.67348 0.67959 0.69073 0.70306 0.71332 0.72101 0.73440 0.76346 0.76747 0.78001 0.80643 0.81163 0.81920 0.82841 0.83476 0.84209 0.84760 0.85233 0.85938 0.86655 0.87103 0.87372 0.87905 0.89203 0.90945 0.91633 0.92587 0.93017 0.94710 0.95501 0.96109 0.97581 0.98046 0.99148 1.00154 1.01306 1.02026 1.03645 1.04185 1.05578 1.06448 1.06496 1.08032 1.08456 1.08634 1.09829 1.11094 1.12130 1.13363 1.14345 1.16091 1.17518 1.18882 1.19777 1.21304 1.23319 1.23627 1.23896 1.26525 1.27368 1.30124 1.35785 1.36953 1.44615 1.46031 1.47843 1.57266 1.64901 1.66639 1.67471 1.74717 1.75821 1.78687 1.82793 22.26367 22.40859 22.47671 22.49444 22.49961 22.52715 22.55935 22.56783 22.57142 22.60500 22.61713 22.64041 22.64679 22.65755 22.66006 22.71521 22.77211 31.52332 41.46212 41.48041 41.52027 41.53775 41.54803 41.56223 41.58013 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O O N 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 H H -0.444098 -0.430976 -0.458253 -0.442051 -0.261146 -0.291238 -0.265479 -0.102559 -0.155984 -0.077439 -0.100021 -0.128721 -0.497218 -0.402585 -0.396668 -0.303795 0.366688 -0.340624 -0.368559 -0.355569 -0.313604 0.219806 0.184221 -0.220442 -0.675111 0.230849 0.210438 0.223550 0.223862 0.247309 0.209355 0.224772 0.226352 0.221368 0.226754 0.352113 0.219113 0.220043 0.352067 0.345614 0.353373 0.252957 0.253447 0.268948 0.272058 0.228534 0.228306 0.211899 0.229350 0.228990 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O O N C C C C C C C C C C C C C C C C C -0.091985 -0.078909 -0.112639 -0.088678 -0.261146 -0.291238 -0.265479 -0.102559 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.5677 8.3335 24.8888 35.0288 37.9561 53.8202 72.8259 75.9778 89.7100 93.2230 94.2376 128.1011 139.8326 159.6734 173.2875 206.9800 219.5380 232.1867 245.8393 251.2726 270.5898 277.4203 292.2987 299.3594 307.6952 313.4258 327.2601 347.9504 359.5836 367.0648 397.3254 417.2259 420.1439 425.5610 446.7651 454.1573 502.5963 505.7308 514.1390 521.3502 568.4447 594.7907 627.5504 628.1787 635.2137 676.7891 753.4125 771.0761 797.4073 798.9301 807.5560 831.7631 848.5561 853.5628 856.2720 873.1622 882.9905 944.4193 960.4673 968.2861 977.5189 986.5747 987.5921 999.8658 1017.4927 1023.0498 1027.5720 1036.9454 1049.5716 1061.7651 1065.2600 1072.8546 1083.7008 1102.3316 1111.8213 1116.5536 1129.5851 1133.6882 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