Gaussian 09 GINC-KIMIK2034 CBGUSER 000272852 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.22899999999976 0 1 AuxInfo=1/0/N:26,21,24,25,19,20,22,23,16,17,10,12,8,18,11,7,9,13,15,14,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,20.3,23.1,24.1/rA:45OOO1O1NCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5s7;s7;s5;s6;s1s10;s3s9;s2s4s9;s2s13;s11;s11;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s7;s8;s8;s9;s10;s10;s12;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13848.inp" -scrdir="/scratch/" chk=000272852.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272852 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 6 12 14 15 13 14 6 8 10 7 11 8 9 27 28 29 13 14 30 12 31 32 16 17 33 34 15 18 35 19 36 20 37 22 23 21 38 21 39 40 24 41 25 42 26 43 26 44 45 1.4454 1.4551 1.3981 1.4582 1.1971 1.1982 1.5166 1.5158 1.4875 1.5789 1.4967 1.5548 1.5217 1.1085 1.1026 1.103 1.5235 1.5144 1.1355 1.5421 1.1128 1.1062 1.4012 1.4031 1.1006 1.1017 1.5461 1.5048 1.1154 1.3981 1.0919 1.3967 1.0944 1.4031 1.4005 1.3983 1.0883 1.3992 1.0886 1.0885 1.3963 1.0922 1.3979 1.0929 1.3997 1.0894 1.3981 1.0894 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 6 6 8 1 1 1 5 5 7 6 6 6 8 8 9 5 5 5 7 7 28 7 7 7 13 13 14 5 5 5 12 12 31 6 6 16 1 1 1 10 10 33 3 3 9 2 2 4 2 2 2 13 13 18 11 11 19 11 11 20 15 15 22 16 16 21 17 17 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 15 8 10 10 5 7 11 7 11 11 8 9 27 9 27 27 7 28 29 28 29 29 13 14 30 14 30 30 12 31 32 31 32 32 16 17 17 10 33 34 33 34 34 9 15 15 4 9 9 13 18 35 18 35 35 19 36 36 20 37 37 22 23 23 21 38 38 21 39 39 20 40 40 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 110.4135 111.8658 90.8687 107.0777 116.2911 107.8653 111.9324 108.7882 90.237 119.0368 117.7558 87.1618 114.6526 112.0523 117.3754 112.5863 111.0889 91.1888 116.4806 109.9793 115.6093 114.6262 108.2729 112.4296 113.6492 107.7093 104.7048 108.8719 109.3769 106.0984 107.0332 112.3506 111.4376 112.8082 107.0268 120.8995 118.9604 120.14 107.0433 105.9936 104.8145 113.7082 113.8107 110.6824 127.84 124.9893 107.1508 118.0852 110.293 131.5816 105.4759 109.8362 104.4141 112.7708 112.1679 111.6312 119.75 119.9998 120.2501 119.8121 119.8736 120.3143 119.3375 120.373 120.2725 120.1653 119.7979 120.0367 120.1067 119.7972 120.0961 120.0257 120.0029 119.9713 119.6629 120.2323 120.1027 119.7204 119.7431 120.5363 120.1896 119.8012 120.0091 120.1565 119.7606 120.0828 119.9979 119.964 120.0382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 12 12 12 6 6 6 15 15 14 14 14 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 1 1 1 5 5 5 11 11 11 1 1 5 5 7 7 6 6 6 9 9 9 27 27 27 6 6 6 8 8 8 27 27 27 7 7 14 14 30 30 7 7 13 13 30 30 5 5 5 31 31 31 32 32 32 6 6 17 17 6 6 16 16 3 3 3 9 9 9 2 2 13 13 35 35 11 11 36 36 11 11 37 37 15 15 23 23 15 15 22 22 16 16 38 38 17 17 39 39 18 18 41 41 18 18 42 42 22 22 43 43 23 23 44 44 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 6 6 12 12 12 14 14 15 15 15 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 7 11 10 33 34 4 9 13 18 35 1 7 11 1 7 11 7 28 29 7 28 29 12 31 32 12 31 32 8 9 27 8 9 27 8 9 27 16 17 16 17 16 17 5 28 29 5 28 29 5 28 29 13 14 30 13 14 30 13 14 30 3 15 3 15 3 15 2 4 2 4 2 4 1 33 34 1 33 34 1 33 34 19 36 19 36 20 37 20 37 2 18 35 2 18 35 22 23 22 23 22 23 21 38 21 38 21 39 21 39 24 41 24 41 25 42 25 42 20 40 20 40 19 40 19 40 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 45 3.8347 101.5627 -126.5801 3.9538 -117.7379 125.1425 -177.3841 4.6579 -7.1466 114.644 -125.5323 107.5669 -5.6226 -127.9634 -10.3425 -123.532 114.1272 5.7111 -113.8491 122.5203 115.2885 -4.2717 -127.9023 12.4304 -106.6657 136.1345 -87.3264 153.5775 36.3777 -103.9266 15.0074 142.8189 5.487 124.4209 -107.7675 128.8993 -112.1668 15.6448 122.3086 -57.663 -1.7121 178.3164 -109.0193 71.0091 -5.4911 114.8086 -118.1635 -121.8904 -1.5907 125.4372 107.2469 -132.4534 -5.4255 99.5541 -141.7246 -20.389 -160.292 -41.5707 79.7649 -28.744 89.9773 -148.6871 -61.938 119.6384 174.2144 -4.2093 57.3288 -121.0948 -123.0992 59.3094 -0.0365 -177.6279 116.5011 -61.0903 -10.2545 106.4489 -125.5693 105.9046 -137.3921 -9.4102 -133.6718 -16.9685 111.0134 179.9489 0.0912 -0.0799 -179.9375 179.959 -0.0609 -0.0127 179.9673 -171.6469 68.4801 -58.5855 6.8336 -113.0395 119.895 -170.746 10.7518 -53.4193 128.0786 73.9304 -104.5717 0.1266 -179.9396 179.9839 -0.0823 0.059 -179.9086 -179.921 0.1114 -178.665 1.8695 -0.1613 -179.6268 178.6983 -1.1455 0.2102 -179.6336 -0.0807 179.9045 179.9856 -0.0292 -0.0125 -179.9977 179.955 -0.0302 0.0521 -179.8885 179.5183 -0.4223 -0.1502 179.959 179.6924 -0.1985 0.0073 179.9883 179.9478 -0.0712 0.0419 -179.9391 179.9324 -0.0486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 16384 LenP2D= 51385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.53D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00190 0.00470 0.00571 0.00619 0.00719 0.00889 0.01515 0.01571 0.01819 0.02020 0.02043 0.02086 0.02092 0.02096 0.02098 0.02103 0.02106 0.02107 0.02109 0.02113 0.02113 0.02115 0.02119 0.02121 0.02125 0.02158 0.02720 0.03087 0.03619 0.03990 0.04218 0.04444 0.04809 0.04917 0.05224 0.05274 0.05464 0.05687 0.05992 0.06083 0.06288 0.06848 0.07214 0.07490 0.07790 0.08359 0.08570 0.08868 0.09753 0.10566 0.11239 0.11351 0.13029 0.15803 0.15861 0.15955 0.15997 0.16000 0.16000 0.16000 0.16001 0.16005 0.16010 0.16178 0.16508 0.17481 0.18715 0.20425 0.21370 0.21993 0.22004 0.22012 0.22030 0.22987 0.23448 0.23698 0.24001 0.25037 0.25295 0.25528 0.25809 0.26462 0.27229 0.28076 0.28778 0.29325 0.29528 0.29984 0.30604 0.31625 0.32017 0.32121 0.32323 0.32770 0.32969 0.33181 0.33370 0.33482 0.33610 0.33766 0.33990 0.34554 0.34591 0.34631 0.34864 0.34888 0.34911 0.34948 0.34980 0.35006 0.35102 0.35825 0.37622 0.41650 0.41682 0.41740 0.41947 0.44310 0.45390 0.45481 0.45621 0.45803 0.45881 0.45949 0.46133 0.47165 0.91013 1.05617 RFO step: Lambda=-1.12791642D-08. 1 2 0.00079694 0.00000040 0.00000024 0.00000002 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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2.22987 2.16744 1.88576 2.10719 1.92582 2.25010 1.82652 1.94727 1.87341 1.95990 1.91431 1.93750 2.09769 2.07036 2.11505 2.09389 2.08787 2.10142 2.07722 2.11297 2.09300 2.09644 2.09162 2.09512 2.10082 2.08856 2.09381 2.08882 2.09748 2.09689 2.09333 2.09322 2.09650 2.09177 2.08705 2.10417 2.09892 2.08805 2.09622 2.10052 2.08684 2.09581 2.08884 2.09676 2.09759 0.00949 1.68274 -2.23774 0.31759 -1.77739 2.42844 -3.12760 0.02525 -0.15975 1.96375 -2.19319 1.72693 -0.22465 -2.40267 -0.35131 -2.30289 1.80228 0.22812 -1.79257 2.29173 2.13543 0.11475 -2.08415 0.54082 -1.52241 2.67165 -1.21320 3.00675 0.91762 -1.66039 0.41995 2.65387 0.21868 2.29903 -1.75024 2.36073 -1.84211 0.39181 2.42350 -0.73964 0.29216 -2.87098 -1.58367 1.53638 -0.21586 1.82352 -2.22916 -2.25917 -0.21979 2.01072 1.73804 -2.50577 -0.27526 1.64004 -2.58846 -0.47634 -2.89265 -0.83796 1.27415 -0.59691 1.45778 -2.71329 -1.23310 1.92385 2.90892 -0.21732 0.83803 -2.28821 -2.02474 1.12929 0.12265 -3.00650 2.19281 -0.93634 -0.52870 1.53939 -2.56349 1.50839 -2.70671 -0.52640 -2.62752 -0.55943 1.62088 3.13098 -0.02438 0.01072 3.13855 -3.12803 0.01399 -0.00797 3.13405 -2.89283 1.27517 -0.88785 0.23409 -1.88109 2.23907 3.12089 -0.01731 -1.11794 2.02704 1.03212 -2.10608 -0.00725 3.13369 -3.13472 0.00622 0.00176 -3.14079 -3.14027 0.00037 -3.14052 0.01893 -0.00227 -3.12601 3.13907 0.01869 0.00089 -3.11948 0.00098 -3.14006 -3.13995 0.00219 0.00176 -3.14038 -3.13888 0.00217 0.00196 -3.13801 3.12567 -0.01431 0.00080 -3.13585 3.12096 -0.01569 -0.00027 3.14022 3.13970 -0.00300 -0.00112 3.14158 3.13552 -0.00498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.005340 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.254407e-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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 6 12 14 15 13 14 6 8 10 7 11 8 9 27 28 29 13 14 30 12 31 32 16 17 33 34 15 18 35 19 36 20 37 22 23 21 38 21 39 40 24 41 25 42 26 43 26 44 45 1.5029 1.4896 1.4219 1.4839 1.2486 1.2399 1.5042 1.5234 1.4881 1.59 1.5119 1.5662 1.5526 1.1025 1.1057 1.101 1.5248 1.5287 1.1102 1.5553 1.1038 1.1022 1.4161 1.4179 1.108 1.1019 1.5515 1.5293 1.1051 1.4136 1.0953 1.4109 1.0938 1.4179 1.415 1.4135 1.096 1.4156 1.0958 1.0961 1.4115 1.0959 1.4139 1.0942 1.4149 1.0954 1.4131 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 6 6 8 1 1 1 5 5 7 6 6 6 8 8 9 5 5 5 7 7 28 7 7 7 13 13 14 5 5 5 12 12 31 6 6 16 1 1 1 10 10 33 3 3 9 2 2 4 2 2 2 13 13 18 11 11 19 11 11 20 15 15 22 16 16 21 17 17 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 15 8 10 10 5 7 11 7 11 11 8 9 27 9 27 27 7 28 29 28 29 29 13 14 30 14 30 30 12 31 32 31 32 32 16 17 17 10 33 34 33 34 34 9 15 15 4 9 9 13 18 35 18 35 35 19 36 36 20 37 37 22 23 23 21 38 38 21 39 39 20 40 40 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 108.2288 111.1569 91.5109 106.3273 117.3087 106.7051 111.0622 109.2342 89.3167 118.1299 120.5756 86.8088 115.3631 111.4845 117.6447 112.3671 111.1429 89.5196 114.6786 112.856 113.4918 116.0565 109.2569 113.2321 112.694 105.9491 104.0161 110.4937 110.5534 104.1794 108.6728 110.5829 110.8395 113.3342 109.0766 119.7162 120.6004 119.6719 104.4632 109.6 107.2529 111.8884 113.6655 109.6941 127.7605 124.1862 108.0471 120.7349 110.3399 128.9215 104.6513 111.5665 107.3337 112.3064 109.6782 111.0105 120.1883 118.6238 121.183 119.9716 119.6256 120.4028 119.018 121.0613 119.9204 120.1176 119.8408 120.0416 120.3677 119.6656 119.9667 119.6805 120.1764 120.1431 119.9383 119.9317 120.122 119.849 119.5775 120.5623 120.2592 119.6362 120.1045 120.3511 119.5674 120.0808 119.6818 120.1356 120.1825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 12 12 12 6 6 6 15 15 14 14 14 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 1 1 1 5 5 5 11 11 11 1 1 5 5 7 7 6 6 6 9 9 9 27 27 27 6 6 6 8 8 8 27 27 27 7 7 14 14 30 30 7 7 13 13 30 30 5 5 5 31 31 31 32 32 32 6 6 17 17 6 6 16 16 3 3 3 9 9 9 2 2 13 13 35 35 11 11 36 36 11 11 37 37 15 15 23 23 15 15 22 22 16 16 38 38 17 17 39 39 18 18 41 41 18 18 42 42 22 22 43 43 23 23 44 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 6 6 12 12 12 14 14 15 15 15 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 5 7 11 10 33 34 4 9 13 18 35 1 7 11 1 7 11 7 28 29 7 28 29 12 31 32 12 31 32 8 9 27 8 9 27 8 9 27 16 17 16 17 16 17 5 28 29 5 28 29 5 28 29 13 14 30 13 14 30 13 14 30 3 15 3 15 3 15 2 4 2 4 2 4 1 33 34 1 33 34 1 33 34 19 36 19 36 20 37 20 37 2 18 35 2 18 35 22 23 22 23 22 23 21 38 21 38 21 39 21 39 24 41 24 41 25 42 25 42 20 40 20 40 19 40 19 40 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 0.5457 96.4135 -128.2142 18.1991 -101.8357 139.141 -179.2081 1.4362 -9.1393 112.5413 -125.6401 98.9407 -12.8775 -137.6606 -20.1345 -131.9527 103.2641 13.0764 -102.6993 131.3164 122.3521 6.5765 -119.4078 30.9944 -87.2155 153.0864 -69.502 172.288 52.5899 -95.1304 24.0688 152.0615 12.5348 131.734 -100.2733 135.2596 -105.5412 22.4515 138.8913 -42.3432 16.7675 -164.4669 -90.6997 88.0659 -12.3737 104.4748 -127.7319 -129.4452 -12.5967 115.1966 99.5714 -143.5801 -15.7868 93.9668 -148.3103 -27.2936 -165.7363 -48.0134 73.0033 -34.196 83.5269 -155.4564 -70.6472 110.23 166.6764 -12.4464 48.017 -131.1058 -115.9989 64.7129 7.0305 -172.2577 125.649 -53.6391 -30.2991 88.1887 -146.8798 86.4134 -155.0988 -30.1673 -150.5574 -32.0697 92.8618 179.3888 -1.4019 0.6117 179.8209 -179.2214 0.8046 -0.4552 179.5707 -165.7608 73.0461 -50.8918 13.4008 -107.7922 128.2698 178.8711 -0.9224 -63.9911 116.2154 59.2023 -120.5912 -0.4134 179.5471 -179.6021 0.3585 0.1011 -179.9549 -179.9251 0.0189 -179.9259 1.0971 -0.13 -179.107 179.8428 1.0506 0.0511 -178.7411 0.0565 -179.9134 -179.904 0.1261 0.0993 -179.9308 -179.8445 0.1254 0.1138 -179.7945 179.0888 -0.8195 0.0444 -179.6733 178.8246 -0.8932 -0.0185 179.9205 179.8894 -0.1716 -0.0609 180.0002 179.6554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.22899999999976 AuxInfo=1/0/N:26,21,24,25,19,20,22,23,16,17,10,12,8,18,11,7,9,13,15,14,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,20.3,23.1,24.1/rA:45OOO1O1NCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5s7;s7;s5;s6;s1s10;s3s9;s2s4s9;s2s13;s11;s11;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s7;s8;s8;s9;s10;s10;s12;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.126226 0.000000 3.773575 3.540677 0.000000 4.498078 2.228855 4.738785 0.000000 2.394598 5.452598 5.011573 4.295864 0.000000 1.445359 4.931499 3.671857 4.355878 1.516605 0.000000 2.507352 3.531261 3.110938 3.161942 2.193825 1.578913 0.000000 3.062728 4.239181 4.643158 3.025659 1.515770 2.160406 1.554835 0.000000 2.776696 2.391020 2.447772 2.477479 3.392940 2.610157 1.521708 2.628492 0.000000 2.410496 6.116775 5.809611 4.652813 1.487458 2.416109 3.291860 2.550961 4.063055 0.000000 2.392216 5.919474 3.831699 5.704818 2.596878 1.496719 2.633292 3.403603 3.677135 3.526623 0.000000 1.455065 5.795506 5.109170 4.624351 2.421277 2.381883 3.357143 3.247118 3.637038 1.542071 3.478418 0.000000 3.684603 2.391574 1.197068 3.589512 4.610610 3.512772 2.530957 3.935895 1.523500 5.403078 4.087283 4.830938 0.000000 4.033654 1.398122 3.574431 1.198206 4.196842 3.857602 2.541258 3.008994 1.514442 4.760012 5.052574 4.528380 2.405396 0.000000 5.074774 1.458167 2.438391 3.476122 5.716747 4.850176 3.573485 4.716444 2.469917 6.521413 5.516337 6.054948 1.546052 2.366337 0.000000 3.502666 7.074393 5.138389 6.688892 2.955233 2.521418 3.633836 3.986044 4.903398 3.889729 1.401211 4.247747 5.378250 6.162092 6.730724 0.000000 2.925825 5.994958 3.152606 6.245489 3.873049 2.498495 3.289264 4.451574 3.899655 4.691579 1.403079 4.264868 3.800838 5.382901 5.278477 2.430299 0.000000 6.050837 2.424815 3.132454 4.375538 6.314892 5.512897 4.143763 5.241370 3.502862 7.354262 5.949710 7.105150 2.540771 3.378829 1.504774 6.993366 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2.140654 3.329762 3.959405 2.797801 4.844494 1.102194 4.436550 2.234188 6.235283 5.383780 7.253510 4.751135 5.579035 7.886891 6.063774 6.728985 6.940771 8.703305 7.995336 9.533059 8.895614 9.625088 4.765897 2.650443 3.331782 4.525506 1.796785 0.000000 2.134027 5.477516 5.331953 3.941611 2.913229 3.028908 3.445140 3.015797 3.506827 2.220667 4.362942 1.108020 4.849032 4.109854 5.939418 5.330377 5.020637 6.968031 6.620963 6.372070 7.070291 7.811593 7.395529 8.916256 8.557475 9.256591 4.533672 2.437238 4.016170 2.735293 3.101545 2.470087 0.000000 2.099256 6.885139 5.830326 5.643997 3.334425 3.262814 4.350259 4.136087 4.633480 2.238031 4.100101 1.101907 5.713819 5.601350 7.050985 4.989447 4.568193 8.008174 6.074675 5.732742 6.398090 8.610868 8.586173 9.676031 9.656472 10.161626 5.333870 3.922776 5.135610 3.795320 2.448612 2.840732 1.806879 0.000000 5.828126 2.097705 2.772232 4.238538 6.651162 5.665027 4.510871 5.735259 3.285468 7.563373 6.208156 6.869263 2.187011 3.148569 1.105066 7.268547 6.027192 2.184427 8.060612 6.959202 7.925616 2.849781 3.295209 4.185668 4.500564 4.861395 4.450488 5.815365 6.159554 3.885832 8.361314 8.118170 6.569976 7.639195 0.000000 3.977800 6.956847 5.656539 6.548472 2.537538 2.713232 3.560627 3.608461 5.025438 3.505183 2.165874 4.465915 5.612586 6.101864 6.693543 1.095318 3.434340 6.621636 2.191173 3.918874 3.449680 6.826871 6.814702 7.203773 7.193992 7.382711 3.400593 4.603708 3.756838 5.285625 3.281245 4.227544 5.265193 5.085933 7.657725 0.000000 2.630938 5.765899 2.701102 6.106080 4.214602 2.750639 3.558785 4.772398 3.676875 4.703565 2.177151 4.073453 3.470304 5.198061 4.980242 3.439582 1.093791 5.540837 3.922583 2.179244 3.445154 5.464909 6.563152 6.430403 7.385607 7.331056 3.833948 5.277233 5.631596 3.446366 4.813628 5.761201 4.717790 4.351969 5.431738 4.332231 0.000000 5.767294 8.741284 6.676736 8.775077 4.976475 4.708640 5.612061 6.033610 6.891200 5.758705 3.444360 6.507280 7.025494 8.122242 8.120560 2.177460 3.924834 7.808540 1.096037 3.440769 2.179560 7.555381 8.148364 7.653951 8.239492 8.000513 5.217323 7.044012 6.171230 7.158342 5.255088 6.574172 7.438125 6.883589 8.965719 2.526118 5.018613 0.000000 4.916958 7.808544 4.435943 8.432384 5.997416 4.716335 5.596383 6.782004 5.960165 6.546337 3.440714 6.228180 5.447649 7.448787 6.759724 3.919557 2.173012 6.901756 3.439722 1.095814 2.180439 6.339350 7.927773 6.923454 8.399580 7.947114 5.498044 7.487325 7.452827 5.910017 6.317787 7.640589 7.043504 6.344088 7.138758 5.014658 2.506843 4.347426 0.000000 6.117875 9.093293 6.196481 9.545180 6.289468 5.442740 6.389777 7.274424 7.253605 6.961656 3.930993 7.194504 6.959141 8.665462 8.147092 3.443713 3.444812 7.929198 2.181055 2.182565 1.096094 7.340170 8.638474 7.524851 8.793654 8.268778 6.047854 8.189436 7.670770 7.397103 6.497085 7.968509 8.139881 7.386337 8.747331 4.359298 4.350536 2.513178 2.513349 0.000000 6.348621 4.182595 2.719869 6.169533 6.946731 5.783212 4.945164 6.419984 4.431567 8.101200 5.645119 7.684429 3.006585 4.954838 2.734305 6.398787 5.221701 2.182292 6.749281 5.642872 6.404860 1.095928 3.444948 2.178565 3.921865 3.444152 4.388296 6.943557 6.722667 5.166676 8.632566 8.861706 7.774136 8.417363 2.781602 6.978856 4.946292 7.547403 5.706113 6.991489 0.000000 6.653923 2.400748 4.887663 3.766470 6.138170 5.837242 4.276742 4.856947 3.986029 7.365116 6.536148 7.352145 3.858417 3.207368 2.767572 7.067982 7.036522 2.174444 8.003068 7.970522 8.419004 3.441349 1.094216 3.922290 2.183941 3.446404 3.784169 5.121871 4.598255 5.038149 8.227170 7.615155 7.035046 8.393708 3.533970 6.989910 6.936784 8.601505 8.546024 9.278848 4.345211 0.000000 8.176348 5.922462 4.989783 7.853833 8.210676 7.263283 6.420112 7.720358 6.354405 9.555642 6.875522 9.472824 5.167433 6.746145 4.712263 7.165928 6.624147 3.440411 7.227298 6.686963 6.994547 2.172929 3.923647 1.095432 3.439476 2.181039 5.531825 8.439724 7.714406 7.250123 9.987658 10.274047 9.661201 10.273834 4.936956 7.632795 6.702030 7.733508 6.811015 7.341111 2.503244 5.017703 0.000000 8.406698 4.836568 6.432234 6.147724 7.523931 7.294020 5.909912 6.466110 6.048187 8.926553 7.610016 9.195721 5.704511 5.589459 4.736296 7.751292 8.120676 3.438390 8.391566 8.728711 8.860195 3.921598 2.174412 3.439759 1.095602 2.179286 5.052660 7.007960 5.939371 7.155817 9.624354 9.206759 9.069635 10.245225 5.405781 7.622899 8.272894 8.744544 9.310147 9.529184 5.017459 2.510930 4.347537 0.000000 9.061629 6.174956 6.478432 7.852266 8.462972 7.916894 6.819463 7.742529 6.995494 9.918924 7.766243 10.127852 6.208141 6.996995 5.456847 7.804016 7.953067 3.927749 8.039087 8.179189 8.224202 3.443381 3.445258 2.181460 2.180323 1.095538 5.810971 8.470448 7.387821 8.057597 10.432576 10.427058 10.215340 11.077054 5.935619 7.933165 8.183208 8.336151 8.571419 8.649268 4.348823 4.352635 2.514411 2.513061 0.000000 0.2756130 0.1671010 0.1265627 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= 294 294 294 294 295 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 16457 LenP2D= 51526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 294 295 295 295 295 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1165.30397484313 -1165.23219318205 0.071781661077 -1165.56108415905 -0.328890977002 -1165.59061405209 -0.029529893043 -1165.70712913916 -0.116515087069 -1165.71251548983 -0.005386350669 -1165.71344781414 -0.000932324313 -1165.71364573990 -0.000197925751 -1165.71366012615 -0.000014386252 -1165.71376038216 -0.000100256009 -1165.71376723903 -0.000006856876 -1165.71376437154 0.000002867494 -1165.71376822154 -0.000003850006 -1165.71376828905 -0.000000067508 -1165.71376829041 -0.000000001360 -1165.71376829055 -0.000000000139 -1165.71376829053 0.000000000020 -1165.71376829 17 1.161371363650e+03 -7.367738594189e+03 2.716331664625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. -1.40468918e-01 -2.30603185e-01 -8.69583457e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006338336 -0.006190734 0.014182703 0.010274837 0.003746916 0.002120479 -0.015753505 -0.067378740 0.042256756 -0.026908975 0.057231939 -0.035382983 0.002821240 0.004696945 0.003379721 0.003348775 -0.003794028 -0.010175492 0.001202318 -0.007380944 -0.011227501 0.001436084 -0.000205789 -0.011612384 -0.005775053 0.005428733 0.012915392 -0.016935382 -0.006326319 -0.011112709 -0.002292025 0.004586636 -0.004891386 -0.004958517 0.007929564 0.011292123 0.017307803 0.068651437 -0.032179327 0.015659163 -0.039408424 0.028169697 0.006917664 0.005591415 0.011342541 -0.003619377 0.004481986 -0.007567746 0.005853189 0.004169496 0.009150407 -0.000712354 -0.001756638 0.004216256 -0.005340004 -0.004842499 -0.005631355 0.003708357 -0.003014934 0.007102237 -0.002170065 -0.011229367 0.000195175 -0.003415997 -0.004653981 0.007716390 -0.000778166 0.011446162 -0.004238916 0.001666580 -0.009840830 0.001898119 0.004514791 0.003359156 -0.007534353 0.006888290 -0.006749521 -0.006000627 -0.002107776 0.002496741 0.001839110 -0.002849739 0.000495880 0.002412044 0.002843833 0.000770471 0.000539621 0.006831033 -0.004830238 -0.009144237 0.002175109 0.003470659 0.004092939 0.003315600 -0.002851912 -0.000223008 -0.003847942 0.006863913 -0.000508090 -0.003919127 0.006345623 -0.001409476 -0.004056110 -0.007728080 -0.001749885 0.000822408 0.003088618 -0.001148024 -0.000630901 -0.000906095 -0.000786787 -0.002993769 -0.002739814 -0.003450929 0.001893056 -0.002582875 0.003765689 -0.000801376 -0.005258097 0.000272921 -0.000972634 -0.000566280 0.001617452 -0.000335275 0.000332317 0.000286503 0.000474278 -0.004002848 0.000982270 0.002065150 0.001699321 -0.003233260 0.002816177 -0.002644941 -0.002538068 0.068651437 0.013390688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1165.73530992483 -1165.73533157422 -0.000021649392 -1165.73533153398 0.000000040240 -1165.73533166685 -0.000000132876 -1165.73533168757 -0.000000020720 -1165.73533169245 -0.000000004877 -1165.73533169273 -0.000000000278 -1165.73533169267 0.000000000056 -1165.73533169269 -0.000000000017 -1165.73533169 9 1.160090986831e+03 -7.340352420786e+03 2.703454085766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13245 0.85925 0.94577 0.93967 1.16423 1.12089 1.10324 0.36240 0.30405 0.35341 1.13246 0.85919 0.95621 0.90525 1.10065 1.07707 1.22142 0.27529 0.27975 0.41420 1.13255 0.85908 0.98103 0.86230 1.32884 1.03711 0.99698 0.41610 0.24940 0.29516 1.13254 0.85912 0.97947 0.85520 1.28005 1.07377 1.02059 0.42600 0.23605 0.33428 1.15962 0.83046 0.84510 0.84373 0.89143 0.98358 1.07531 0.04881 0.18962 0.25677 1.17460 0.81355 0.74497 0.60348 0.84664 0.89485 0.71729 0.03332 0.05894 0.04286 1.17439 0.81389 0.73152 0.60564 0.87081 0.88014 0.84759 0.10957 0.12072 0.05621 1.17436 0.81414 0.73480 0.65465 0.77868 0.90524 0.93236 0.08517 0.14532 0.23940 1.17418 0.81397 0.72092 0.66221 0.91708 0.86493 0.90059 0.10097 0.06003 0.12650 1.17434 0.81415 0.73706 0.63419 0.84746 0.92161 0.86632 0.12483 0.23195 0.12079 1.17436 0.81384 0.75361 0.42299 0.79119 0.88661 0.92332 0.20496 -0.19161 -0.21575 1.17445 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0.92600 0.88760 0.17712 0.15855 0.01387 1.17442 0.81413 0.75577 0.52645 0.79175 0.90220 0.90863 0.19641 -0.01562 0.16838 1.17443 0.81416 0.75632 0.53456 0.79611 0.90979 0.89510 0.21956 0.05940 0.07727 0.51430 0.18926 0.51043 0.24349 0.51649 0.23805 0.49319 0.17755 0.51378 0.23509 0.51229 0.24614 0.51641 0.27633 0.51388 0.25187 0.50745 0.20782 0.51173 0.21674 0.51196 0.22741 0.51627 0.26011 0.51630 0.25760 0.51618 0.25776 0.51241 0.22925 0.51198 0.21770 0.51543 0.25300 0.51545 0.25297 0.51543 0.25187 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 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.285376 -0.221488 -0.158565 -0.197066 -0.124436 0.069497 -0.210473 -0.464109 -0.341381 -0.472692 0.436480 -0.312399 0.154861 0.166311 -0.314901 -0.423155 -0.339082 0.399903 -0.222945 -0.240757 -0.241757 -0.369397 -0.374600 -0.221883 -0.222522 -0.236707 0.296441 0.246082 0.245462 0.329255 0.251136 0.241564 0.207257 0.234251 0.284734 0.271535 0.260625 0.223625 0.226094 0.226062 0.258343 0.270326 0.231567 0.231580 0.232699 0.00000 -2.48246523e-01 -4.73828769e-01 -4.19786719e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6310 -1.2044 -1.0670 1.7283 -140.5554 -153.5940 -145.8822 -15.1247 -0.0195 2.2063 6.1218 -6.9168 0.7950 -15.1247 -0.0195 2.2063 -8.3235 -118.8064 -50.1750 -36.9426 4.6304 -40.6289 31.5204 1.3650 -8.2509 1.5205 -6935.4039 -3883.1125 -1266.3804 -460.8367 -23.5177 -245.5761 -33.8661 36.1206 -15.3401 -1645.4152 -1266.9622 -778.0309 34.0588 22.2812 -21.3025 0 -1165.7353317 2.739E-9 1.051E-5 4.5514279,-5.1424635,0.5910356,-11.2448407,-0.0145197,1.6403285 C01 [X(C21H19N1O4)] -0.2482465 -0.4738288 -0.4197867 @ -0.000036513 0.000036915 0.000010179 0.000003352 -0.000005769 0.000010099 0.000001301 -0.000001800 0.000007593 -0.000003775 0.000011632 -0.000008082 -0.000005593 -0.000020417 0.000020744 0.000023451 -0.000012235 -0.000049216 -0.000015075 -0.000019290 -0.000007647 0.000013585 0.000026698 -0.000003063 0.000002547 0.000007098 0.000001311 -0.000013898 -0.000000446 -0.000006500 -0.000002573 0.000002397 0.000007553 0.000029091 -0.000033520 0.000020124 0.000012656 -0.000003480 -0.000016195 -0.000000713 -0.000016831 0.000005903 -0.000011366 0.000036189 0.000015915 -0.000001868 -0.000005233 0.000000345 0.000002957 0.000001902 -0.000000328 -0.000002508 -0.000016361 -0.000000222 0.000000745 0.000000237 0.000001115 0.000002400 -0.000002006 -0.000000524 0.000002147 -0.000000422 0.000001690 -0.000000610 0.000009158 -0.000000946 -0.000003033 -0.000002517 -0.000004470 0.000003164 0.000001567 0.000000490 -0.000000576 0.000005251 -0.000000264 -0.000000591 0.000000477 0.000001227 0.000004159 0.000003289 0.000004402 -0.000002670 -0.000006806 0.000001347 -0.000002607 -0.000007474 -0.000000268 -0.000004050 0.000001019 -0.000002220 -0.000000427 0.000001513 -0.000002545 -0.000000027 0.000000417 -0.000000042 -0.000006136 0.000002797 -0.000004427 -0.000004848 0.000001142 -0.000002091 0.000003895 -0.000000249 -0.000008384 0.000002273 -0.000001715 -0.000000174 0.000001172 -0.000001200 0.000000444 0.000002214 -0.000001869 0.000001473 0.000000988 -0.000000024 0.000000621 0.000002639 -0.000000501 0.000001610 0.000001422 0.000000834 0.000001215 0.000001763 0.000003271 -0.000001258 0.000001402 0.000002713 0.000000933 -0.000000344 0.000001742 0.000000917 0.000000481 0.000001905 0.000001616 330.22899999999976 AuxInfo=1/0/N:26,21,24,25,19,20,22,23,16,17,10,12,8,18,11,7,9,13,15,14,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,20.3,23.1,24.1/rA:45OOO1O1NCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5s7;s7;s5;s6;s1s10;s3s9;s2s4s9;s2s13;s11;s11;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s7;s8;s8;s9;s10;s10;s12;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000272852 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 0 1 AuxInfo=1/0/N:26,21,24,25,19,20,22,23,16,17,10,12,8,18,11,7,9,13,15,14,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,20.3,23.1,24.1/rA:45OOO1O1NCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5s7;s7;s5;s6;s1s10;s3s9;s2s4s9;s2s13;s11;s11;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s7;s8;s8;s9;s10;s10;s12;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14920.inp" -scrdir="/scratch/" chk=000272852-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272852 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000304 0.000073 0.083350 0.025711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.676479e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2311.0720457541 298 700 298 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 0 330.22899999999976 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5.810112 2.586994 1.511861 2.694359 3.491827 3.713028 3.411075 0.000000 1.489634 5.955665 5.208730 4.677586 2.401453 2.424560 3.335554 3.044789 3.719682 1.555251 3.553060 0.000000 3.759333 2.402895 1.248595 3.621312 4.633141 3.513473 2.569718 3.994428 1.524841 5.551636 4.056170 4.927461 0.000000 4.138122 1.421922 3.619039 1.239912 4.334924 3.933695 2.564939 3.086706 1.528701 5.111133 5.112208 4.639479 2.406489 0.000000 5.177416 1.483934 2.478532 3.565785 5.705827 4.813970 3.538463 4.746569 2.489608 6.719009 5.412415 6.191834 1.551504 2.397299 0.000000 3.673459 6.857620 5.012510 6.705447 2.948194 2.532478 3.544559 4.006370 4.832806 3.846891 1.416059 4.464952 5.190506 6.091627 6.391039 0.000000 2.896384 6.196983 3.337644 6.457589 3.876656 2.545286 3.536537 4.636242 4.081779 4.502104 1.417867 4.235596 3.988116 5.591004 5.431982 2.450185 0.000000 6.024373 2.491810 3.200811 4.506174 6.117241 5.311959 3.998978 5.187079 3.484254 7.346690 5.657266 7.091030 2.558717 3.431772 1.529285 6.361638 5.747657 0.000000 4.819586 7.918209 5.668788 8.003603 4.354546 3.833876 4.806268 5.399612 5.982117 5.146267 2.452851 5.696492 6.075677 7.292827 7.256965 1.413568 2.828802 7.075457 0.000000 4.255034 7.349764 4.257982 7.793327 5.025628 3.838448 4.795866 5.877626 5.390057 5.649839 2.449459 5.516553 5.083861 6.876428 6.424983 2.823748 1.410927 6.524861 2.446101 0.000000 5.057122 8.139151 5.354271 8.485661 5.223429 4.346650 5.325189 6.200785 6.219251 5.923718 2.834901 6.143873 6.033557 7.637275 7.274772 2.449765 2.452347 7.151715 1.413503 1.415576 0.000000 6.538417 3.807301 3.249555 5.809701 6.775869 5.794272 4.746282 6.095129 4.370166 8.034229 5.777241 7.775211 3.148100 4.664037 2.540286 6.400274 5.614561 1.417949 6.843242 6.111016 6.711434 0.000000 6.695809 2.809948 4.452635 4.499579 6.304036 5.810242 4.350750 5.201271 4.113193 7.609193 6.269619 7.579720 3.630365 3.698347 2.564006 6.768446 6.626100 1.415045 7.550347 7.418302 7.851972 2.452460 0.000000 7.593015 4.940104 4.518274 6.858453 7.525069 6.662682 5.650220 6.888120 5.546143 8.884240 6.479967 8.813273 4.455923 5.792012 3.841871 6.836804 6.389945 2.449647 7.106712 6.673929 7.029968 1.411538 2.828223 0.000000 7.730745 4.223058 5.446925 5.795845 7.106555 6.678588 5.325237 6.115826 5.348475 8.505207 6.923137 8.644111 4.809267 5.051018 3.858505 7.183337 7.293978 2.448036 7.789468 7.886665 8.124278 2.826012 1.413859 2.445252 0.000000 8.138028 5.111180 5.478794 6.857195 7.679647 7.068247 5.906758 6.901185 5.964027 9.104503 7.022274 9.213189 5.149127 5.956872 4.361326 7.217843 7.191481 2.832210 7.580074 7.550343 7.741505 2.451001 2.452562 1.414949 1.413128 0.000000 3.461609 3.612343 3.271886 3.789287 2.787315 2.242275 1.102496 2.232198 2.204747 4.162941 2.812817 4.346862 2.673703 3.028421 3.403031 3.379341 3.628358 3.428173 4.494287 4.679246 5.046720 4.050415 3.674506 4.769795 4.457670 4.952020 0.000000 3.150561 4.209036 5.132354 2.505513 2.224781 2.834393 2.248574 1.105663 2.763345 2.689800 4.302690 2.852130 4.257111 2.848046 4.924278 4.967813 5.324240 5.606363 6.371576 6.649216 7.100565 6.649040 5.627891 7.557643 6.681780 7.576206 3.101522 0.000000 4.059691 4.569061 5.456455 3.439820 2.199075 3.044274 2.276025 1.101046 3.420904 3.321393 4.143236 4.063370 4.612108 3.535340 5.106357 4.355644 5.371952 5.284265 5.694092 6.499518 6.641118 6.231587 5.010388 6.843169 5.758633 6.636298 2.484940 1.799386 0.000000 2.221113 3.208597 2.802669 2.845781 3.493861 2.631207 2.142548 2.979533 1.110233 3.932536 3.773865 3.009963 2.177880 2.182030 3.317689 5.034710 4.023940 4.482316 6.193788 5.401694 6.350289 5.274139 5.196559 6.508996 6.448489 7.022511 3.046389 2.828724 3.937832 0.000000 2.888056 7.379583 6.450589 6.129429 2.117652 2.856156 4.107072 3.490609 5.137721 1.103794 3.411056 2.204219 6.263003 6.100966 7.523601 3.597780 4.457916 8.072657 4.730330 5.410887 5.530153 8.622378 8.380021 9.405368 9.186595 9.672199 4.788865 3.762798 4.137431 4.769578 0.000000 3.351902 6.761064 6.747296 5.074660 2.140653 3.329763 3.959405 2.797802 4.844493 1.102195 4.436551 2.234188 6.235283 5.383779 7.253509 4.751136 5.579035 7.886890 6.063774 6.728985 6.940771 8.703305 7.995337 9.533059 8.895614 9.625088 4.765897 2.650443 3.331782 4.525506 1.796786 0.000000 2.134027 5.477515 5.331953 3.941611 2.913229 3.028908 3.445140 3.015797 3.506827 2.220667 4.362941 1.108020 4.849032 4.109854 5.939418 5.330377 5.020637 6.968031 6.620963 6.372070 7.070291 7.811594 7.395529 8.916255 8.557475 9.256590 4.533672 2.437238 4.016171 2.735294 3.101545 2.470086 0.000000 2.099255 6.885138 5.830326 5.643997 3.334425 3.262813 4.350259 4.136086 4.633479 2.238031 4.100100 1.101906 5.713818 5.601350 7.050984 4.989447 4.568192 8.008173 6.074675 5.732741 6.398089 8.610868 8.586173 9.676030 9.656472 10.161626 5.333869 3.922776 5.135610 3.795320 2.448612 2.840732 1.806878 0.000000 5.828126 2.097706 2.772232 4.238538 6.651162 5.665027 4.510871 5.735259 3.285469 7.563373 6.208155 6.869263 2.187011 3.148570 1.105067 7.268547 6.027191 2.184427 8.060612 6.959202 7.925615 2.849782 3.295210 4.185667 4.500564 4.861395 4.450488 5.815365 6.159555 3.885832 8.361315 8.118170 6.569976 7.639194 0.000000 3.977800 6.956847 5.656539 6.548472 2.537538 2.713232 3.560627 3.608461 5.025438 3.505182 2.165875 4.465915 5.612586 6.101864 6.693542 1.095318 3.434341 6.621636 2.191173 3.918874 3.449680 6.826872 6.814702 7.203773 7.193993 7.382711 3.400593 4.603708 3.756838 5.285625 3.281244 4.227544 5.265192 5.085932 7.657726 0.000000 2.630937 5.765899 2.701102 6.106079 4.214602 2.750639 3.558785 4.772397 3.676874 4.703565 2.177151 4.073452 3.470303 5.198060 4.980241 3.439582 1.093790 5.540836 3.922583 2.179245 3.445153 5.464909 6.563152 6.430402 7.385607 7.331056 3.833948 5.277233 5.631596 3.446365 4.813628 5.761201 4.717790 4.351969 5.431738 4.332230 0.000000 5.767294 8.741284 6.676736 8.775078 4.976475 4.708640 5.612061 6.033610 6.891200 5.758705 3.444360 6.507280 7.025494 8.122242 8.120560 2.177460 3.924835 7.808539 1.096037 3.440769 2.179561 7.555381 8.148364 7.653951 8.239492 8.000513 5.217323 7.044012 6.171229 7.158342 5.255088 6.574173 7.438125 6.883589 8.965719 2.526118 5.018613 0.000000 4.916958 7.808544 4.435942 8.432384 5.997416 4.716335 5.596383 6.782003 5.960164 6.546337 3.440713 6.228179 5.447649 7.448787 6.759724 3.919557 2.173012 6.901755 3.439723 1.095814 2.180438 6.339350 7.927773 6.923454 8.399581 7.947114 5.498044 7.487325 7.452827 5.910017 6.317787 7.640588 7.043503 6.344087 7.138757 5.014658 2.506843 4.347426 0.000000 6.117874 9.093293 6.196481 9.545180 6.289468 5.442740 6.389777 7.274424 7.253605 6.961655 3.930993 7.194503 6.959141 8.665462 8.147092 3.443712 3.444812 7.929198 2.181055 2.182565 1.096094 7.340170 8.638474 7.524851 8.793654 8.268778 6.047854 8.189436 7.670770 7.397103 6.497084 7.968509 8.139881 7.386336 8.747330 4.359298 4.350536 2.513178 2.513349 0.000000 6.348621 4.182595 2.719869 6.169533 6.946732 5.783212 4.945165 6.419983 4.431567 8.101200 5.645119 7.684429 3.006585 4.954839 2.734305 6.398787 5.221701 2.182292 6.749281 5.642873 6.404860 1.095928 3.444948 2.178565 3.921864 3.444151 4.388296 6.943557 6.722667 5.166676 8.632566 8.861706 7.774136 8.417363 2.781602 6.978857 4.946292 7.547403 5.706113 6.991489 0.000000 6.653923 2.400749 4.887663 3.766470 6.138170 5.837242 4.276742 4.856947 3.986029 7.365116 6.536148 7.352146 3.858417 3.207368 2.767571 7.067982 7.036522 2.174444 8.003068 7.970522 8.419004 3.441349 1.094216 3.922290 2.183941 3.446403 3.784169 5.121871 4.598255 5.038149 8.227170 7.615156 7.035046 8.393708 3.533971 6.989911 6.936783 8.601505 8.546024 9.278848 4.345211 0.000000 8.176348 5.922462 4.989783 7.853833 8.210677 7.263283 6.420112 7.720358 6.354405 9.555642 6.875523 9.472824 5.167433 6.746145 4.712263 7.165928 6.624147 3.440411 7.227298 6.686964 6.994548 2.172929 3.923647 1.095433 3.439475 2.181039 5.531825 8.439724 7.714406 7.250124 9.987659 10.274047 9.661202 10.273834 4.936956 7.632795 6.702030 7.733508 6.811015 7.341111 2.503244 5.017703 0.000000 8.406699 4.836569 6.432235 6.147724 7.523932 7.294020 5.909912 6.466110 6.048187 8.926553 7.610016 9.195721 5.704511 5.589459 4.736296 7.751292 8.120676 3.438391 8.391566 8.728711 8.860195 3.921597 2.174412 3.439758 1.095602 2.179285 5.052660 7.007960 5.939371 7.155817 9.624354 9.206759 9.069636 10.245225 5.405782 7.622899 8.272894 8.744543 9.310148 9.529184 5.017458 2.510930 4.347536 0.000000 9.061629 6.174956 6.478432 7.852266 8.462971 7.916893 6.819462 7.742529 6.995494 9.918923 7.766242 10.127852 6.208141 6.996994 5.456846 7.804015 7.953066 3.927749 8.039087 8.179188 8.224201 3.443380 3.445257 2.181460 2.180323 1.095538 5.810970 8.470448 7.387820 8.057597 10.432576 10.427058 10.215339 11.077053 5.935619 7.933165 8.183207 8.336151 8.571418 8.649268 4.348822 4.352635 2.514410 2.513061 0.000000 C21H19NO4 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 0 330.22899999999976 AuxInfo=1/0/N:26,21,24,25,19,20,22,23,16,17,10,12,8,18,11,7,9,13,15,14,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,20.3,23.1,24.1/rA:45OOO1O1NCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5s7;s7;s5;s6;s1s10;s3s9;s2s4s9;s2s13;s11;s11;s15;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s7;s8;s8;s9;s10;s10;s12;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2756130 0.1671010 0.1265627 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= 18915 NPrTT= 97623 LenC2= 16457 LenP2D= 51526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 294 295 295 295 295 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1165.32997894979 -1165.43646339861 -0.106484448820 -1165.51138520981 -0.074921811203 -1165.00129221783 0.510092991981 -1165.70157437896 -0.700282161128 -1165.73081874300 -0.029244364045 -1165.73480784355 -0.003989100547 -1165.73506823373 -0.000260390175 -1165.73509723392 -0.000029000199 -1165.73510876532 -0.000011531392 -1165.73522819401 -0.000119428697 -1165.73523363263 -0.000005438613 -1165.73523072019 0.000002912435 -1165.73523408210 -0.000003361909 -1165.73523420973 -0.000000127630 -1165.73523421112 -0.000000001392 -1165.73523421123 -0.000000000104 -1165.73523421129 -0.000000000066 -1165.73523421128 0.000000000010 -1165.73523421 19 1.160091597877e+03 -7.340352850742e+03 2.703453972899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 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= 770000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 4.53D+02 7.18D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.29D+02 2.50D+00. 135 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 6.21D-01 6.18D-02. 135 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 3.95D-04 1.03D-03. 108 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 8.94D-08 1.91D-05. 11 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 9.34D-12 3.07D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 3.73D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 662 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.343 11.153 264.297 8.566 -10.807 204.812 313.854 12.165 502.765 19.919 -45.349 443.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8738S 2018-03-14T02:55:29.000+01:00 -18.82400 -18.79274 -18.77984 -18.77747 -14.01234 -10.04774 -10.02238 -9.99310 -9.99210 -9.95609 -9.94847 -9.94080 -9.93918 -9.93622 -9.93522 -9.91722 -9.91702 -9.91686 -9.91652 -9.91623 -9.91043 -9.90245 -9.90187 -9.90038 -9.89929 -9.89728 -1.02668 -0.98951 -0.96239 -0.96028 -0.85780 -0.79194 -0.77358 -0.76458 -0.72654 -0.71710 -0.68565 -0.68346 -0.66832 -0.65752 -0.63954 -0.60739 -0.57323 -0.56204 -0.55277 -0.54834 -0.53662 -0.53486 -0.51628 -0.50055 -0.48339 -0.48104 -0.46652 -0.45460 -0.44881 -0.43179 -0.42994 -0.41717 -0.41231 -0.40908 -0.40470 -0.40123 -0.39415 -0.39252 -0.38612 -0.38282 -0.37913 -0.37595 -0.36678 -0.36561 -0.36163 -0.35442 -0.33700 -0.33301 -0.32792 -0.32677 -0.31761 -0.31651 -0.31190 -0.30862 -0.29694 -0.29513 -0.28604 -0.27415 -0.25741 -0.24015 -0.23675 -0.22738 -0.22070 -0.21833 -0.21550 -0.19945 -0.10254 -0.06628 -0.04971 -0.04696 -0.03796 -0.03188 0.02522 0.03528 0.04511 0.07202 0.07390 0.07738 0.08365 0.08803 0.08960 0.09859 0.10107 0.10646 0.10920 0.12366 0.12517 0.13177 0.13543 0.13580 0.13965 0.14576 0.15061 0.15222 0.15667 0.15806 0.16311 0.16760 0.16946 0.17125 0.18017 0.18368 0.19583 0.19720 0.20776 0.20866 0.21854 0.22018 0.22254 0.22567 0.23229 0.24197 0.24826 0.25430 0.25817 0.26406 0.26848 0.27603 0.27862 0.28468 0.28661 0.28871 0.29742 0.29958 0.31087 0.31226 0.31968 0.32754 0.33125 0.33431 0.33911 0.34091 0.34745 0.35222 0.35370 0.35819 0.36292 0.36589 0.36972 0.37431 0.37635 0.37964 0.38439 0.38668 0.39259 0.39757 0.40053 0.40874 0.41434 0.41636 0.41760 0.42515 0.43156 0.43399 0.44238 0.44327 0.45096 0.45928 0.46535 0.46632 0.47121 0.48496 0.48993 0.49439 0.50674 0.51090 0.51162 0.52843 0.54563 0.55767 0.57172 0.57896 0.58987 0.60319 0.60517 0.61572 0.62053 0.63075 0.63759 0.64906 0.65810 0.66847 0.68921 0.69905 0.70973 0.72764 0.72999 0.73795 0.74347 0.77278 0.77971 0.79433 0.80506 0.81979 0.84505 0.85636 0.86389 0.87057 0.89599 0.89994 0.90606 0.91083 0.91743 0.92318 0.92720 0.94030 0.95309 0.96406 0.97820 0.98853 0.99653 1.00167 1.01778 1.02815 1.03735 1.04858 1.05978 1.06763 1.08000 1.08562 1.09969 1.12341 1.13364 1.13511 1.15540 1.17455 1.18020 1.20300 1.20850 1.25368 1.26305 1.26818 1.28027 1.30737 1.31921 1.35697 1.37448 1.39467 1.45644 1.48228 1.51389 1.66491 1.67611 1.72073 1.76507 1.78949 22.28544 22.33258 22.40688 22.46582 22.49371 22.53084 22.54539 22.54827 22.56398 22.57370 22.58892 22.60236 22.62200 22.63510 22.66314 22.67229 22.67826 22.69721 22.72254 22.76661 22.79072 31.58069 41.49332 41.52929 41.54974 41.56994 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 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.285805 -0.221589 -0.158510 -0.197007 -0.124803 0.071146 -0.210907 -0.463804 -0.341607 -0.472805 0.436001 -0.312274 0.154536 0.166173 -0.314321 -0.423002 -0.339181 0.399859 -0.222978 -0.240645 -0.241769 -0.369329 -0.374717 -0.221869 -0.222527 -0.236722 0.296439 0.245920 0.245439 0.329362 0.251151 0.241574 0.207187 0.234231 0.284663 0.271519 0.260715 0.223643 0.226063 0.226081 0.258304 0.270318 0.231562 0.231586 0.232695 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C C C C C C C C C C C C -0.285805 -0.221589 -0.158510 -0.197007 -0.124803 0.071146 0.085531 0.027555 -0.012245 0.019921 0.436001 0.129144 0.154536 0.166173 -0.029658 -0.151482 -0.078466 0.399859 0.000666 -0.014582 -0.015689 -0.111024 -0.104399 0.009693 0.009059 -0.004027 0.00000 -2.80327210e-01 4.59669753e-01 4.15222235e-01 2.14343461e+02 1.11527185e+01 2.64297347e+02 8.56633433e+00 -1.08066721e+01 2.04811856e+02 -14.3340 -8.0532 -4.5321 -0.0010 -0.0008 -0.0007 7.9110 9.7434 16.7264 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.8965 8.4661 16.0124 24.7484 53.6684 59.3522 65.5135 96.1305 109.6198 148.5410 172.2016 179.8713 188.7866 209.3541 235.8167 256.8739 271.8512 328.0003 333.3177 354.8780 398.7728 399.8638 403.6526 414.3397 462.8347 487.6999 511.1665 531.2646 567.1272 575.2616 598.0581 613.0834 614.8187 628.3083 642.1202 662.4588 676.6025 695.4423 704.0207 705.4608 739.9913 748.0001 774.0479 803.9572 827.6361 840.9902 857.1677 859.5480 868.4320 874.2435 890.3246 913.3580 931.4309 933.8997 947.3710 963.5652 977.8141 981.9603 983.9968 989.3345 989.7161 992.3792 999.1456 1000.0119 1014.0601 1028.2505 1032.8986 1035.4661 1064.5038 1065.5267 1086.5778 1087.6604 1111.4619 1120.6199 1151.8412 1162.6955 1166.5939 1170.6326 1174.1060 1174.6458 1187.5060 1189.0310 1196.9030 1212.3603 1218.7525 1224.6246 1250.8594 1259.2689 1281.6358 1292.6945 1303.7917 1315.3314 1320.4496 1323.9696 1331.0140 1381.0085 1382.6655 1435.0734 1435.9075 1458.9941 1478.0912 1480.4647 1484.2991 1492.6105 1590.6824 1592.4166 1609.8073 1614.9479 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