Gaussian 09 GINC-G4NODEN7 G1JESUS Title ES64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 40 40 (5D, 7F) TZVP RB3LYP TZVP FOpt #popt freq b3lyp/TZVP scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 178.96079999999995 0 1 AuxInfo=1/0/N:34,28,31,7,18,25,26,4,10,21,15,24,2,13,1/E:(2,3)(4,5)(6,7)(8,9,10,11)(13,14)/rA:40BCHCHHCHHCHHCHCHHCHHCHHCCCHCHHCHHCHHHHHH/rB:s1;s2;s2;s4;s4;s4;s7;s7;s7;s10;s10;s1s10;s13;s13;s15;s15;s15;s18;s18;s2s18;s21;s21;s1;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28s31;s28;s28;s31;s31;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/1244321.1.iqtc04.q/Gau-29278.inp" -scrdir="/scratch/1244321.1.iqtc04.q/" mem=15000MB nprocshared=6 #p opt freq b3lyp/TZVP scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conv 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=19,7=101,11=2,16=1,25=1,30=1,70=32201,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=19,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 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 11 12 1 12 1 1 12 1 1 12 1 1 12 1 12 1 1 12 1 1 12 1 1 12 12 12 1 12 1 1 12 1 1 12 1 1 1 1 1 1 11.0093053 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 1 1 0 1 1 0 1 1 0 1 0 1 1 0 1 1 0 1 1 0 0 0 1 0 1 1 0 1 1 0 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 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. 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 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 13 13 15 15 15 18 18 18 21 21 24 24 24 25 25 25 26 26 26 28 28 28 31 31 31 34 34 2 13 24 3 4 21 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 31 32 33 34 35 36 34 37 38 39 40 1.6511 1.6524 1.65 1.0009 1.5389 1.5421 0.9892 0.9905 1.5391 0.9893 0.9907 1.5418 0.9892 0.9906 1.5403 0.9995 1.537 0.9902 0.9909 1.5426 0.9902 0.9903 1.5441 0.9899 0.9898 1.5152 1.5154 1.07 1.5151 1.1218 1.121 1.5151 1.1218 1.1209 1.515 1.1209 1.1218 1.5151 1.121 1.1218 1.121 1.1218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 13 1 1 1 3 3 4 2 2 2 5 5 6 4 4 4 8 8 9 7 7 7 11 11 12 1 1 1 10 10 14 13 13 13 16 16 17 15 15 15 19 19 20 2 2 2 18 18 22 1 1 1 25 25 26 24 24 24 28 28 29 24 24 24 31 31 32 25 25 25 34 34 35 26 26 26 34 34 37 28 28 28 31 31 39 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 31 31 31 31 31 31 34 34 34 34 34 34 13 24 24 3 4 21 4 21 21 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 18 22 23 22 23 23 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 34 37 38 37 38 38 31 39 40 39 40 40 102.6228 127.3587 126.9458 107.5399 110.6456 110.7538 107.5309 107.6027 112.5391 108.6923 108.6905 114.3188 107.6143 108.6434 108.6819 108.5075 108.4638 115.1046 107.5106 108.5098 108.4972 108.3879 108.352 115.6078 107.4458 108.395 108.3722 111.0086 107.5844 110.297 107.5574 112.6626 107.4989 108.6754 108.6669 114.4836 107.5161 108.6458 108.6377 108.4359 108.4373 115.3461 107.378 108.4736 108.4978 115.6827 108.348 108.3549 108.3849 108.3724 107.4101 109.59 109.586 108.8022 111.2413 108.7884 108.7885 111.3625 109.3908 109.5638 109.3968 109.5595 107.4839 111.2657 109.4111 109.5868 109.4233 109.5746 107.5 111.3094 109.5772 109.4042 109.5749 109.4074 107.4863 111.3744 109.5589 109.3871 109.5649 109.3914 107.4801 111.2962 109.5686 109.4108 109.5728 109.42 107.4917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D144 13 13 13 24 24 24 2 2 2 24 24 24 2 2 2 13 13 13 1 1 1 3 3 3 21 21 21 1 1 1 3 3 3 4 4 4 2 2 2 5 5 5 6 6 6 4 4 4 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 1 1 1 10 10 10 14 14 14 13 13 13 16 16 16 17 17 17 15 15 15 19 19 19 20 20 20 1 1 1 26 26 26 27 27 27 1 1 1 25 25 25 27 27 27 24 24 24 29 29 29 30 30 30 24 24 24 32 32 32 33 33 33 25 25 25 35 35 35 36 36 36 26 26 26 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 2 2 2 2 2 2 13 13 13 13 13 13 24 24 24 24 24 24 4 4 4 4 4 4 4 4 4 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 3 4 21 3 4 21 10 14 15 10 14 15 25 26 27 25 26 27 5 6 7 5 6 7 5 6 7 18 22 23 18 22 23 18 22 23 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 22 23 2 22 23 2 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 34 37 38 34 37 38 34 37 38 31 39 40 31 39 40 31 39 40 28 39 40 28 39 40 28 39 40 179.368 -63.4592 62.0493 18.3041 135.4769 -99.0146 61.3137 178.7453 -64.2848 -137.5153 -20.0837 96.8862 171.1032 -66.5664 52.2673 14.4459 136.7764 -104.39 -65.1482 177.9991 56.4014 52.0302 -64.8226 173.5797 170.3552 53.5024 -68.0953 -52.2813 -174.1657 69.5921 -169.5615 68.5541 -47.6881 72.1558 -49.7286 -165.9708 -164.2689 79.2259 -42.4968 -42.6924 -159.1977 79.0797 74.1287 -42.3765 -164.0992 162.7263 -80.9695 40.8497 -75.5028 40.8014 162.6206 41.0217 157.3259 -80.8549 -52.6581 -170.1061 71.6075 -174.5309 68.0211 -50.2653 69.1504 -48.2977 -166.5841 -65.4691 177.8171 56.1824 169.8745 53.1607 -68.474 51.5538 -65.16 173.2053 -163.2736 80.431 -41.4376 -41.6058 -157.9012 80.2302 75.0757 -41.2197 -163.0883 39.6088 161.4735 -82.2552 161.4245 -76.7108 39.5605 -82.2272 39.6374 155.9087 176.5953 55.5492 -62.0382 55.2571 -65.7889 176.6237 -64.5603 174.3937 56.8063 -176.5771 -55.5468 62.0853 -55.2366 65.7936 -176.5742 64.5808 -174.389 -56.7568 -55.1928 -176.5529 65.8411 65.8497 -55.5104 -173.1163 -176.5618 62.0781 -55.5279 55.2381 176.6158 -65.8064 -65.785 55.5927 173.1705 176.5828 -62.0395 55.5383 55.0823 176.4253 -65.9633 176.4437 -62.2133 55.3981 -65.9498 55.3933 173.0046 -55.1527 -176.4932 65.8876 -176.5268 62.1326 -55.4866 65.8893 -55.4512 -173.0704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 0.10000e-02 0.10000e-05 F 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 435 RedAO= T EigKep= 5.62D-05 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Berny optimization. local minimum Step number 15 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00253 0.00376 0.00458 0.00606 0.00656 0.00748 0.00814 0.00905 0.01837 0.02004 0.02068 0.02122 0.02547 0.02636 0.03381 0.03544 0.03716 0.03843 0.04021 0.04058 0.04241 0.04296 0.04337 0.04469 0.04599 0.04644 0.04735 0.04771 0.04955 0.04961 0.05004 0.05049 0.05193 0.05311 0.05359 0.05650 0.05764 0.06116 0.06699 0.07135 0.07305 0.07554 0.08122 0.08219 0.08244 0.08282 0.08301 0.08398 0.08430 0.08515 0.08549 0.08575 0.08703 0.08753 0.08779 0.08952 0.09427 0.10019 0.12090 0.12145 0.12314 0.12485 0.13212 0.14236 0.15942 0.16078 0.16608 0.19375 0.20124 0.20188 0.20744 0.21126 0.22439 0.23537 0.24657 0.26320 0.26537 0.27386 0.27623 0.27763 0.28131 0.28968 0.29294 0.29449 0.30763 0.30869 0.31116 0.31371 0.31384 0.31387 0.31406 0.31450 0.31466 0.31473 0.31509 0.31618 0.31800 0.32084 0.36898 0.38645 0.47599 0.47954 0.49137 0.49381 0.49400 0.49409 0.49422 0.49454 0.49500 0.49580 0.49616 0.49663 0.50214 -3.74651057e-09 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 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 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 D144 2.97584 2.97398 2.97184 2.07168 2.92893 2.94297 2.07204 2.07210 2.90824 2.06877 2.05906 2.90762 2.07211 2.07234 2.93170 2.06785 2.94494 2.07223 2.07149 2.90969 2.06869 2.05852 2.90897 2.07157 2.07300 2.90526 2.93843 2.08155 2.89626 2.07149 2.06834 2.89792 2.07350 2.06657 2.89498 2.06799 2.07254 2.89473 2.06833 2.07173 2.06757 2.07267 1.93767 2.13227 2.21294 1.96337 1.91693 1.84109 1.87708 1.86779 1.99916 1.87633 1.91868 2.01189 1.84762 1.89313 1.90869 1.90046 1.91456 1.98922 1.84028 1.90048 1.91284 1.90796 1.89474 2.01379 1.84741 1.91530 1.87707 1.90779 1.97720 1.84467 1.87428 1.99766 1.86472 1.88061 1.91025 2.01191 1.84725 1.89476 1.91166 1.89951 1.91441 1.98856 1.84167 1.90061 1.91320 2.00760 1.91298 1.88125 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2.13223 2.21297 1.96333 1.91683 1.84123 1.87705 1.86784 1.99913 1.87635 1.91867 2.01189 1.84761 1.89313 1.90869 1.90046 1.91455 1.98922 1.84028 1.90046 1.91285 1.90795 1.89474 2.01379 1.84740 1.91531 1.87708 1.90783 1.97723 1.84463 1.87429 1.99762 1.86471 1.88061 1.91023 2.01193 1.84726 1.89477 1.91165 1.89951 1.91440 1.98859 1.84166 1.90061 1.91320 2.00758 1.91302 1.88127 1.91170 1.89556 1.84768 2.04163 1.87831 1.87871 1.91831 1.88869 1.84863 1.95858 1.90581 1.92210 1.89997 1.92043 1.85379 1.95131 1.90645 1.92544 1.90018 1.91757 1.86046 1.94226 1.92557 1.90548 1.92290 1.90522 1.86042 1.95044 1.91918 1.89901 1.92395 1.90633 1.86262 1.94450 1.92701 1.90337 1.92290 1.90391 1.85997 -3.10464 -1.01470 1.14823 0.06202 2.15196 -1.96829 1.01890 3.10818 -1.13914 -2.14919 -0.05991 1.97596 2.81349 -1.30137 0.68419 -0.29889 1.86944 -2.42819 -1.23030 3.04951 0.88295 0.91150 -1.09187 3.02476 2.98506 0.98169 -1.18487 -0.94208 -3.10486 1.17512 -3.03647 1.08393 -0.91927 1.16798 -0.99480 -2.99801 -2.88862 1.38884 -0.76322 -0.78449 -2.79022 1.34090 1.22278 -0.78294 -2.93501 2.94159 -1.33409 0.77347 -1.21620 0.79130 2.89886 0.78861 2.79611 -1.37952 -0.89856 -3.05015 1.16623 -3.06283 1.06876 -0.99804 1.21856 -0.93304 -2.99984 -1.19370 3.08857 0.92487 2.98921 0.98830 -1.17541 0.91699 -1.08392 3.03556 -2.89653 1.37989 -0.77206 -0.78564 -2.79240 1.33883 1.22370 -0.78306 -2.93502 0.78120 2.94468 -1.32821 2.90506 -1.21465 0.79565 -1.37141 0.79207 2.80237 3.11001 1.00178 -1.02741 0.96211 -1.14613 3.10787 -1.04907 3.12588 1.09669 3.09208 -1.08686 0.95268 -0.94998 1.15427 -3.08938 1.08647 -3.09247 -1.05293 -0.97598 -3.11603 1.12816 1.13563 -1.00442 -3.04342 -3.12268 1.02045 -1.01855 0.95631 3.09884 -1.15011 -1.15159 0.99094 3.02518 3.10020 -1.04046 0.99378 0.95653 3.09914 -1.14601 3.09811 -1.04246 0.99558 -1.14777 0.99485 3.03288 -0.95318 -3.09815 1.14904 -3.09299 1.04523 -0.99077 1.14897 -0.99600 -3.03199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000737 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.902398e-09 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 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 13 13 15 15 15 18 18 18 21 21 24 24 24 25 25 25 26 26 26 28 28 28 31 31 31 34 34 2 13 24 3 4 21 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 31 32 33 34 35 36 34 37 38 39 40 1.5747 1.5738 1.5726 1.0963 1.5499 1.5574 1.0965 1.0965 1.539 1.0947 1.0896 1.5386 1.0965 1.0966 1.5514 1.0943 1.5584 1.0966 1.0962 1.5397 1.0947 1.0893 1.5394 1.0962 1.097 1.5374 1.5549 1.1015 1.5326 1.0962 1.0945 1.5335 1.0972 1.0936 1.532 1.0943 1.0967 1.5318 1.0945 1.0963 1.0941 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 13 1 1 1 3 3 4 2 2 2 5 5 6 4 4 4 8 8 9 7 7 7 11 11 12 1 1 1 10 10 14 13 13 13 16 16 17 15 15 15 19 19 20 2 2 2 18 18 22 1 1 1 25 25 26 24 24 24 28 28 29 24 24 24 31 31 32 25 25 25 34 34 35 26 26 26 34 34 37 28 28 28 31 31 39 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 31 31 31 31 31 31 34 34 34 34 34 34 13 24 24 3 4 21 4 21 21 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 18 22 23 22 23 23 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 34 37 38 37 38 38 31 39 40 39 40 40 111.0203 122.1701 126.7919 112.4927 109.8319 105.4865 107.5485 107.0168 114.5433 107.5056 109.932 115.273 105.8609 108.4682 109.3601 108.8881 109.696 113.9737 105.4401 108.8894 109.5975 109.3181 108.5608 115.3815 105.849 109.7387 107.5481 109.308 113.285 105.6918 107.3881 114.4574 106.8404 107.7509 109.4494 115.2742 105.8399 108.5618 109.5303 108.8342 109.6876 113.9361 105.5202 108.897 109.6185 115.0269 109.6058 107.7877 109.534 108.6082 105.8642 116.9759 107.6227 107.6364 109.9133 108.2148 105.9178 112.2181 109.1964 110.1283 108.8595 110.0323 106.2141 111.8012 109.2323 110.3182 108.8717 109.8701 106.5962 111.282 110.3272 109.1768 110.1747 109.1609 106.5943 111.7513 109.9619 108.8052 110.2343 109.2243 106.7203 111.4111 110.4108 109.0543 110.1756 109.085 106.5683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D143 13 13 13 24 24 24 2 2 2 24 24 24 2 2 2 13 13 13 1 1 1 3 3 3 21 21 21 1 1 1 3 3 3 4 4 4 2 2 2 5 5 5 6 6 6 4 4 4 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 1 1 1 10 10 10 14 14 14 13 13 13 16 16 16 17 17 17 15 15 15 19 19 19 20 20 20 1 1 1 26 26 26 27 27 27 1 1 1 25 25 25 27 27 27 24 24 24 29 29 29 30 30 30 24 24 24 32 32 32 33 33 33 25 25 25 35 35 35 36 36 36 26 26 26 37 37 37 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 2 2 2 2 2 2 13 13 13 13 13 13 24 24 24 24 24 24 4 4 4 4 4 4 4 4 4 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 3 4 21 3 4 21 10 14 15 10 14 15 25 26 27 25 26 27 5 6 7 5 6 7 5 6 7 18 22 23 18 22 23 18 22 23 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 22 23 2 22 23 2 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 34 37 38 34 37 38 34 37 38 31 39 40 31 39 40 31 39 40 28 39 40 28 39 40 28 39 -177.8835 -58.1316 65.7951 3.5547 123.3066 -112.7667 58.3785 178.0818 -65.2702 -123.1417 -3.4384 113.2096 161.1983 -74.56 39.2023 -17.1253 107.1164 -139.1213 -70.4993 174.716 50.5803 52.2241 -62.5605 173.3037 171.0288 56.2442 -67.8916 -53.9884 -177.9078 67.3189 -173.9853 62.0954 -52.678 66.911 -57.0083 -171.7817 -165.502 79.5783 -43.725 -44.9463 -159.866 76.8308 70.0627 -44.8569 -168.1602 168.5466 -76.4303 44.3225 -69.677 45.3461 166.0989 45.1899 160.2129 -79.0342 -51.4917 -174.7652 66.8144 -175.4956 61.2309 -57.1895 69.8099 -53.4636 -171.8839 -68.3982 176.9577 52.9853 171.2652 56.6211 -67.3513 52.5352 -62.1089 173.9187 -165.9545 79.0648 -44.2326 -45.0107 -159.9914 76.7112 70.1156 -44.8651 -168.1625 44.7674 168.7247 -76.0925 166.4545 -69.5882 45.5947 -78.5675 45.3898 160.5726 178.1959 57.4023 -58.8616 55.1233 -65.6702 178.0659 -60.1094 179.0971 62.8332 177.1609 -62.2749 54.5815 -54.4285 66.1358 -177.0079 62.2529 -177.1829 -60.3265 -55.9186 -178.5344 64.6391 65.0692 -57.5466 -174.3731 -178.9153 58.4689 -58.3575 54.7929 177.551 -65.8953 -65.9814 56.7768 173.3305 177.6275 -59.6143 56.9394 54.807 177.5721 -65.6572 177.5107 -59.7243 57.0464 -65.7601 57.005 173.7757 -54.6162 -177.516 65.8301 -177.2189 59.8812 -56.7727 65.8274 -57.0724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0428748489 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.96079999999995 AuxInfo=1/0/N:34,28,31,7,18,25,26,4,10,21,15,24,2,13,1/E:(2,3)(4,5)(6,7)(8,9,10,11)(13,14)/rA:40BCHCHHCHHCHHCHCHHCHHCHHCCCHCHHCHHCHHHHHH/rB:s1;s2;s2;s4;s4;s4;s7;s7;s7;s10;s10;s1s10;s13;s13;s15;s15;s15;s18;s18;s2s18;s21;s21;s1;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28s31;s28;s28;s31;s31;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.651093 0.000000 2.173457 1.000876 0.000000 2.624172 1.538948 2.073174 0.000000 2.827139 2.079078 2.311498 0.989172 0.000000 3.480197 2.080037 2.384469 0.990548 1.597701 0.000000 3.089613 2.586151 3.414739 1.539134 2.078652 2.080099 0.000000 3.875864 3.400628 4.110212 2.077089 2.274251 2.447441 0.989291 0.000000 3.622904 2.922406 3.790869 2.077551 2.848360 2.273856 0.990686 1.596851 0.000000 2.632106 3.003488 3.914528 2.599977 2.937624 3.413629 1.541839 2.079530 2.080370 0.000000 3.481440 3.839020 4.794966 3.406823 3.823735 4.096190 2.077949 2.453605 2.265838 0.989150 0.000000 2.865075 3.464689 4.245211 2.949380 2.955705 3.832906 2.078522 2.264512 2.845535 0.990570 1.595981 0.000000 1.652447 2.578594 3.455776 3.020914 3.445635 3.875551 2.608173 3.413938 2.959207 1.540273 2.076638 2.077370 0.000000 2.174256 3.454453 4.241762 3.914751 4.198383 4.815453 3.426729 4.108168 3.828128 2.073675 2.399760 2.289004 0.999455 0.000000 2.618234 3.023716 3.919784 3.685759 4.396312 4.285627 3.245652 4.165433 3.111547 2.561112 2.677124 3.386163 1.537035 2.070077 0.000000 2.822515 3.455860 4.211820 4.402510 5.060239 5.011852 4.156928 5.088545 4.070306 3.393507 3.545368 4.104086 2.077895 2.306301 0.990195 0.000000 3.476126 3.875661 4.818100 4.280480 5.000010 4.844528 3.503369 4.316276 3.235371 2.700472 2.440535 3.543368 2.078305 2.383463 0.990914 1.597820 0.000000 3.084017 2.612737 3.431911 3.254448 4.162280 3.517650 3.119384 4.075810 2.686709 3.193557 3.406284 4.119983 2.589887 3.416456 1.542637 2.082536 2.082949 0.000000 3.862197 3.416130 4.110080 4.176291 5.095382 4.335436 4.079655 5.016605 3.551760 4.122372 4.230319 5.056641 3.401496 4.108243 2.080017 2.272422 2.455488 0.990237 0.000000 3.631617 2.973961 3.842593 3.134066 4.090311 3.261859 2.701843 3.559498 2.013420 3.046091 3.105494 4.018853 2.935426 3.800665 2.080107 2.848826 2.270922 0.990340 1.595978 0.000000 2.628438 1.542107 2.076867 2.562389 3.395034 2.703606 3.185035 4.112123 3.023195 3.618767 4.179028 4.366878 3.007755 3.918531 2.608347 2.955484 3.418821 1.544127 2.081805 2.082173 0.000000 3.478603 2.078246 2.405734 2.673554 3.544733 2.438979 3.389363 4.208696 3.076059 4.172017 4.687485 4.930721 3.838973 4.794936 3.412261 3.840934 4.096548 2.080498 2.463407 2.262068 0.989916 0.000000 2.864083 2.078279 2.288347 3.386124 4.104957 3.541869 4.113413 5.048766 3.996544 4.372193 4.943577 5.071609 3.477321 4.259553 2.967467 2.986815 3.849064 2.080294 2.261106 2.843520 0.989843 1.595647 0.000000 1.650000 2.958858 2.996675 4.085922 4.066666 4.888658 4.702873 5.416863 5.272794 4.101220 4.902965 4.115635 2.954776 2.994402 3.790603 3.588318 4.652438 4.397766 4.978652 5.111093 3.824176 4.692416 3.662346 0.000000 2.587419 4.176927 4.414241 5.143484 5.121065 6.038884 5.389052 6.055619 5.960867 4.381645 4.998231 4.273303 3.171896 2.714280 4.036498 3.690521 4.695091 5.071583 5.597266 5.774751 4.903584 5.847915 4.771099 1.515180 0.000000 2.587560 3.500773 3.202031 4.350990 4.003967 5.096440 5.219006 5.749931 5.942369 4.841618 5.750829 4.628267 4.057183 4.139530 5.102349 5.034830 5.956873 5.541371 6.202589 6.145525 4.694484 5.398196 4.592688 1.515435 2.501217 0.000000 2.237286 3.178333 3.075368 4.548328 4.665273 5.220553 5.282323 6.084422 5.712571 4.803462 5.560225 4.977189 3.516189 3.642184 3.958754 3.567841 4.881368 4.372419 4.771536 5.208797 3.697772 4.550981 3.264833 1.070000 2.117779 2.118004 0.000000 3.956320 5.439847 5.482339 6.472171 6.352946 7.335982 6.847510 7.481663 7.445798 5.872733 6.489105 5.684475 4.685661 4.188999 5.461202 4.984986 6.116145 6.447344 6.883688 7.210117 6.163338 7.087836 5.876244 2.502755 1.515106 2.925493 2.757794 0.000000 2.762754 4.391987 4.733712 5.046088 4.910317 6.007682 5.092616 5.620526 5.765761 3.950806 4.533597 3.626611 3.048105 2.435134 4.210602 4.076778 4.731095 5.357535 6.006978 5.909836 5.296773 6.207231 5.360377 2.163967 1.121768 2.797529 3.043382 2.163981 0.000000 2.822131 4.359196 4.753011 5.395651 5.563106 6.261325 5.453327 6.205912 5.868607 4.339980 4.787482 4.421504 2.951222 2.395660 3.455467 2.928893 4.022600 4.635355 5.029486 5.385366 4.755797 5.741329 4.584331 2.165621 1.120996 3.470042 2.442596 2.165502 1.808479 0.000000 3.955572 4.938844 4.562244 5.861519 5.491789 6.581324 6.714096 7.236155 7.430583 6.223141 7.084846 5.955684 5.324483 5.226103 6.289585 6.047535 7.130367 6.822429 7.383653 7.509823 5.997494 6.720793 5.731388 2.501538 2.923459 1.515125 2.756442 2.501576 3.353688 3.933039 0.000000 2.763196 3.720296 3.565903 4.191020 3.661968 5.007538 4.903375 5.272908 5.745902 4.479469 5.389814 4.058585 4.001588 4.023495 5.287626 5.379417 6.041361 5.825859 6.601971 6.290423 5.094175 5.763813 5.194370 2.164446 2.797928 1.121761 3.043745 3.355544 2.626293 3.820427 2.164334 0.000000 2.823010 3.171519 2.584444 4.018676 3.658283 4.595826 5.161274 5.683585 5.837074 5.114418 6.072504 5.000488 4.443870 4.752237 5.360778 5.366850 6.273621 5.485278 6.133130 6.052265 4.377591 4.924498 4.259098 2.166076 3.470079 1.120911 2.442828 3.934882 3.820223 4.311814 2.165649 1.808590 0.000000 4.430549 5.752850 5.597267 6.643346 6.313846 7.476560 7.212670 7.727344 7.934804 6.412820 7.152439 6.067335 5.449181 5.072110 6.441580 6.109354 7.159102 7.275693 7.814592 7.977096 6.737899 7.573466 6.496525 2.925970 2.501802 2.502859 3.307961 1.514985 2.799016 3.470230 1.515071 2.800110 3.471063 0.000000 4.749379 6.321923 6.465894 7.269390 7.154023 8.175721 7.460583 8.056269 8.053227 6.320332 6.817544 6.074580 5.181307 4.503048 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AuxInfo=1/0/N:34,28,31,7,18,25,26,4,10,21,15,24,2,13,1/E:(2,3)(4,5)(6,7)(8,9,10,11)(13,14)/rA:40BCHCHHCHHCHHCHCHHCHHCHHCCCHCHHCHHCHHHHHH/rB:s1;s2;s2;s4;s4;s4;s7;s7;s7;s10;s10;s1s10;s13;s13;s15;s15;s15;s18;s18;s2s18;s21;s21;s1;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28s31;s28;s28;s31;s31;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.574748 0.000000 2.236643 1.096284 0.000000 2.556990 1.549925 2.151451 0.000000 2.842721 2.151027 2.394223 1.096477 0.000000 3.512794 2.182506 2.498777 1.096506 1.749790 0.000000 3.004539 2.609105 3.515359 1.538976 2.154020 2.165547 0.000000 3.916151 3.518060 4.282503 2.158175 2.377055 2.550635 1.094746 0.000000 3.582492 3.015098 3.966581 2.164718 3.035765 2.401987 1.089607 1.738061 0.000000 2.549136 3.013056 4.004425 2.580728 2.949503 3.504677 1.538648 2.157904 2.163175 0.000000 3.505883 3.986188 5.023973 3.504951 3.940125 4.293906 2.164726 2.547109 2.401228 1.096513 0.000000 2.828207 3.479906 4.304504 2.947460 2.902720 3.940405 2.155052 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2.879415 4.435586 4.849046 5.199691 5.137911 6.254357 5.238793 5.920531 5.913590 4.053583 4.635426 3.795956 3.014512 2.345054 4.055097 3.798351 4.639276 5.235001 5.914972 5.913429 5.186817 6.241795 5.107976 2.161818 1.096183 2.802585 3.059370 2.153309 0.000000 2.904153 4.286065 4.623227 5.460203 5.654734 6.385878 5.681579 6.576110 6.128089 4.692680 5.277571 4.810276 3.253079 2.852305 3.653477 2.984666 4.378469 4.671231 5.084959 5.580701 4.582887 5.648452 4.176245 2.172482 1.094520 3.488281 2.503828 2.167073 1.752033 0.000000 3.911491 4.738704 4.403486 5.443884 4.892770 6.274077 6.244728 6.733687 7.134492 5.735541 6.692306 5.247514 5.085369 5.036569 6.239219 6.123945 7.131091 6.789716 7.562497 7.429434 5.953325 6.714261 5.784025 2.557480 2.955453 1.533513 2.762834 2.531154 3.353394 3.956200 0.000000 2.756629 3.724957 3.824626 3.995305 3.414930 4.981043 4.439741 4.814279 5.417245 3.809458 4.731383 3.160290 3.538649 3.523715 4.968755 5.170259 5.709570 5.642607 6.584960 6.062978 5.098400 5.901610 5.299940 2.178495 2.811527 1.097249 3.051100 3.374279 2.637206 3.809959 2.155022 0.000000 2.707114 2.982226 2.604615 3.426161 2.805305 4.172660 4.444956 4.894620 5.340794 4.362384 5.434895 4.003420 4.039887 4.425445 5.195827 5.401743 6.125159 5.405164 6.302288 5.852576 4.423490 5.019184 4.552884 2.189680 3.484987 1.093580 2.470093 3.955474 3.804086 4.328887 2.165081 1.756510 0.000000 4.451140 5.616889 5.476283 6.420197 5.988686 7.352609 6.975761 7.519848 7.821747 6.158288 6.970214 5.663617 5.326233 4.971511 6.425148 6.134231 7.210129 7.249895 7.941033 7.971322 6.657578 7.554640 6.396063 2.985860 2.529878 2.537555 3.321809 1.531959 2.798880 3.478463 1.531826 2.816387 3.481542 0.000000 4.810917 6.202205 6.285152 7.235989 7.099980 8.210123 7.552506 8.269015 8.206654 6.485652 7.092500 6.223676 5.312040 4.703723 6.049687 5.456254 6.698321 7.097922 7.570665 7.954381 6.830051 7.848334 6.399164 3.495629 2.170670 3.957620 3.774780 1.094334 2.475184 2.498082 3.479913 4.193824 4.991930 2.168142 0.000000 4.303666 5.395667 5.225509 6.613728 6.499463 7.456303 7.257215 8.045415 7.879236 6.494594 7.282323 6.355347 5.256951 4.992473 5.873859 5.275466 6.734991 6.582965 7.017135 7.504628 5.985592 6.895527 5.404747 2.820920 2.157803 3.370757 2.595956 1.096739 3.055804 2.481098 2.811045 4.046240 4.187145 2.157004 1.756684 0.000000 4.688962 5.386619 5.002125 5.853353 5.127403 6.638154 6.661318 6.993843 7.626800 6.233268 7.189496 5.602555 5.812327 5.774397 7.077103 7.064001 7.935465 7.596102 8.433089 8.140796 6.726749 7.414157 6.657140 3.504863 3.946889 2.166947 3.762150 3.480488 4.166961 4.988981 1.094515 2.466352 2.497797 2.168916 4.311882 3.809059 0.000000 4.222932 4.830529 4.293227 5.714792 5.240124 6.426188 6.702820 7.267680 7.515889 6.344000 7.343504 5.992874 5.575387 5.643120 6.543685 6.342163 7.517946 6.918622 7.599578 7.629182 5.915743 6.596164 5.594923 2.830341 3.367665 2.153474 2.586483 2.812328 4.031744 4.197942 1.096314 3.053061 2.464052 2.157386 3.808604 2.648282 1.757928 0.000000 5.490478 6.588187 6.345246 7.421145 6.949562 8.314668 8.041644 8.569168 8.892107 7.250581 8.060658 6.736931 6.406225 6.034510 7.457190 7.100869 8.250181 8.255795 8.903298 9.009459 7.603277 8.470370 7.262287 3.978294 3.480976 3.484825 4.132654 2.170962 3.797538 4.312899 2.167870 3.810785 4.309692 1.094111 2.508580 2.477207 2.506911 2.474704 0.000000 4.651456 5.925391 5.935255 6.529406 6.045258 7.526245 6.881325 7.323290 7.775245 5.929086 6.647923 5.297012 5.265935 4.771705 6.503013 6.308200 7.168736 7.469721 8.227393 8.101135 7.037151 7.967011 6.912269 3.395388 2.806812 2.817715 4.007011 2.155688 2.630040 3.797138 2.155965 2.653070 3.809927 1.096811 2.472384 3.057110 2.472007 3.057458 1.756267 0.000000 1.1048024 0.3608325 0.3383045 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 444 444 444 444 444 MxSgAt= 40 MxSgA2= 40. TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0429756733 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0431556803 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0433319728 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434540798 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0435404159 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0435839483 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0436546732 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0436316117 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0436397406 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0436435960 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0436351192 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0436280860 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0436270571 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0436271678 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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. NBasis= 435 RedAO= T EigKep= 5.32D-05 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 444 444 444 444 444 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -572.865691161304 -573.122745867159 -0.257054705855 -573.508868601660 -0.386122734501 -573.523051222348 -0.014182620688 -573.523553281642 -0.000502059294 -573.523670093699 -0.000116812057 -573.523671625732 -0.000001532033 -573.523671706844 -0.000000081112 -573.523671723412 -0.000000016568 -573.523671723902 -0.000000000490 -573.523671724016 -0.000000000114 -573.523671724033 -0.000000000017 -573.523671724 12 5.723236766433e+02 -3.433508011735e+03 1.235578958071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 631530 IEndB= 631530 NGot= 1966080000 MDV= 1965668061 LenX= 1965668061 LenY= 1965465111 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. -2.95410435e-03 -1.16800513e-02 -3.93499621e-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 5 6 1 6 1 1 6 1 1 6 1 1 6 1 6 1 1 6 1 1 6 1 1 6 6 6 1 6 1 1 6 1 1 6 1 1 1 1 1 1 0.033371593 0.038513739 -0.021730704 0.024785500 0.003365831 0.062813843 -0.036047490 -0.036582234 -0.060551051 0.092417237 -0.009341576 0.041575886 -0.071595856 -0.050627477 0.023435041 -0.027890003 0.058293413 -0.061911532 0.027260578 -0.091595243 -0.016955875 -0.071534790 0.033273768 0.043152053 0.045538121 0.067540982 -0.026588141 0.005201032 -0.011558543 -0.099824285 0.043535454 0.058536169 0.054667486 -0.054836066 -0.047917309 0.051336641 -0.043066102 0.007514083 -0.053507125 0.030994570 -0.039494896 0.061744233 -0.091530964 0.000918331 -0.048121992 0.062589724 -0.060626655 -0.020985934 0.034668484 0.054757328 0.060714525 -0.041289322 -0.085742791 0.020121109 0.075044628 0.018898564 -0.043586135 -0.033892914 0.075244852 0.024122562 -0.002623581 -0.010536274 0.102775795 -0.035607534 0.062035755 -0.054554328 0.046811978 -0.057305532 -0.050818921 -0.018190282 0.047716375 0.026258038 0.013086046 0.005954760 0.014075765 -0.020963792 0.006927971 -0.009447985 0.009719514 0.000629473 -0.016948109 0.020399799 -0.011448159 0.009567701 0.009059733 -0.003117452 -0.011162136 -0.014677100 -0.006041305 0.001751092 -0.014687198 -0.014935272 -0.014145191 0.006913655 -0.003485647 -0.011638742 0.004135040 -0.004213786 0.014555072 -0.004730691 -0.021375586 0.009636122 -0.004074724 0.003438129 -0.014226645 -0.008039941 0.002567611 0.011629900 0.014116404 0.005155295 -0.001522610 -0.008300048 0.003042377 0.011569830 -0.004275991 0.014370946 0.004328788 0.008205299 -0.002750013 -0.011604041 0.102775795 0.039772490 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -573.656324301768 -573.656326246628 -0.000001944860 -573.656326265710 -0.000000019082 -573.656326267446 -0.000000001736 -573.656326267958 -0.000000000512 -573.656326267959 -0.000000000001 -573.656326268 6 5.703847158121e+02 -3.433305798132e+03 1.236580274536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 631530 IEndB= 631530 NGot= 1966080000 MDV= 1965668061 LenX= 1965668061 LenY= 1965465111 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 /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT39568.200S Sat Jan 20 13:27:32 2018 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 B C H C H H C H H C H H C H C H H C H H C H H C C C H C H H C H H C H H H H H H 0.085682 -0.162052 0.179512 -0.357910 0.141619 0.153547 -0.238410 0.158611 0.132434 -0.357371 0.148971 0.139214 -0.174036 0.194379 -0.337214 0.141436 0.155363 -0.249814 0.158704 0.135433 -0.354778 0.151382 0.145026 -0.111445 -0.267649 -0.266102 0.154794 -0.203832 0.114121 0.125580 -0.198946 0.108329 0.124141 -0.212953 0.114479 0.098544 0.116470 0.099685 0.118755 0.096300 0.00000 -10.15670 -10.15540 -10.15539 -10.15388 -10.15387 -10.15254 -10.14034 -10.13767 -10.13707 -6.71115 -0.82420 -0.81761 -0.76450 -0.74982 -0.73343 -0.73162 -0.67544 -0.66517 -0.60150 -0.59789 -0.57273 -0.56208 -0.54372 -0.53398 -0.48787 -0.47351 -0.45719 -0.43391 -0.43129 -0.42971 -0.42620 -0.41585 -0.41309 -0.40214 -0.38219 -0.37772 -0.37223 -0.36880 -0.35161 -0.34320 -0.33911 -0.33593 -0.33265 -0.33077 -0.32308 -0.31849 -0.30929 -0.29704 -0.29364 -0.28567 -0.25366 -0.24928 -0.01154 0.02750 0.04476 0.04811 0.05739 0.06104 0.07556 0.07890 0.08379 0.08611 0.09145 0.09671 0.10129 0.10509 0.11180 0.11832 0.12069 0.12738 0.13427 0.13844 0.14095 0.14326 0.14908 0.15358 0.16002 0.16728 0.17753 0.18420 0.18783 0.19523 0.19621 0.20448 0.20673 0.22231 0.22430 0.22899 0.23126 0.23760 0.23933 0.24108 0.24448 0.25127 0.25585 0.25958 0.26671 0.27116 0.27760 0.28511 0.29045 0.29270 0.29708 0.30838 0.31207 0.32761 0.33655 0.34855 0.35425 0.36429 0.37103 0.38176 0.38615 0.39545 0.40672 0.40817 0.41362 0.41662 0.42124 0.42194 0.42381 0.43011 0.43089 0.43533 0.43902 0.44159 0.44543 0.44570 0.45095 0.45230 0.46005 0.46195 0.46513 0.46869 0.47389 0.47722 0.47907 0.48258 0.48648 0.48732 0.49550 0.49830 0.50334 0.50749 0.51032 0.51479 0.52466 0.53103 0.53896 0.54412 0.54665 0.55436 0.56015 0.56523 0.56573 0.57105 0.58105 0.58658 0.60386 0.61605 0.62696 0.63755 0.63899 0.65450 0.65830 0.68004 0.69765 0.71473 0.73965 0.75727 0.76332 0.77746 0.78148 0.80214 0.80746 0.81659 0.82357 0.83763 0.84091 0.85508 1.02223 1.03699 1.05242 1.06663 1.09371 1.14878 1.16211 1.17724 1.22224 1.24670 1.25611 1.26295 1.27181 1.28064 1.29132 1.30160 1.30243 1.30627 1.31620 1.32043 1.32109 1.33042 1.33749 1.34921 1.35123 1.35385 1.36062 1.36873 1.38047 1.38369 1.39488 1.39768 1.40902 1.41217 1.42781 1.43602 1.44615 1.45227 1.45759 1.46371 1.46698 1.47070 1.47908 1.48116 1.49068 1.49671 1.50406 1.51879 1.52432 1.52899 1.53403 1.54460 1.54886 1.56544 1.57100 1.57658 1.58714 1.59943 1.60815 1.61636 1.62510 1.63840 1.64395 1.64523 1.65414 1.66045 1.67808 1.68228 1.69104 1.69646 1.70162 1.70902 1.71147 1.72361 1.72938 1.73659 1.74812 1.74958 1.75149 1.75564 1.76492 1.76930 1.77886 1.78136 1.78836 1.79370 1.80197 1.80850 1.81624 1.82192 1.82623 1.83333 1.83640 1.84547 1.85022 1.86582 1.87537 1.87926 1.89463 1.90453 1.90536 1.92071 1.92266 1.92810 1.93926 1.94497 1.95609 1.96619 1.98597 1.99410 1.99995 2.00239 2.00757 2.01398 2.02725 2.03826 2.04725 2.05624 2.08183 2.08562 2.09014 2.09850 2.11572 2.12014 2.13015 2.14019 2.14893 2.16952 2.20894 2.25643 2.27160 2.31293 2.31419 2.32544 2.34573 2.36612 2.37444 2.38010 2.38757 2.38922 2.40305 2.40872 2.41950 2.43195 2.44115 2.44940 2.45617 2.46173 2.47247 2.48335 2.49075 2.49561 2.50561 2.51129 2.52858 2.54750 2.56065 2.56581 2.57141 2.57448 2.57854 2.60462 2.62726 2.63194 2.63564 2.64010 2.64269 2.64643 2.65179 2.66018 2.66912 2.67563 2.68189 2.69138 2.70278 2.71052 2.72438 2.73829 2.74212 2.75509 2.76310 2.77385 2.77922 2.79785 2.80096 2.80867 2.82755 2.83017 2.84945 2.87809 2.91237 2.91866 2.93316 2.94117 2.95951 2.98985 3.01596 3.02289 3.04529 3.05704 3.07704 3.09085 3.12742 3.14163 3.15154 3.17037 3.21984 3.23831 3.27202 3.31539 3.35678 3.37022 3.40066 3.41272 3.41492 3.41932 3.42099 3.42704 3.43648 3.44457 3.44735 3.45502 3.46543 3.47908 3.48137 3.49904 3.50364 3.50746 3.51292 3.51639 3.52511 3.54221 3.56426 3.59252 3.63880 14.38759 22.01506 22.10369 22.11857 22.13221 22.16248 22.17220 22.18636 22.18885 22.19925 22.23503 22.25068 22.27773 22.30512 22.42440 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 B C H C H H C H H C H H C H C H H C H H C H H C C C H C H H C H H C H H H H H H -0.104274 -0.092629 0.149533 -0.264788 0.121841 0.123253 -0.217145 0.132834 0.117349 -0.280165 0.125320 0.123230 -0.095445 0.156201 -0.289766 0.127750 0.130665 -0.214607 0.134733 0.118737 -0.286852 0.130430 0.125113 -0.119856 -0.245850 -0.269877 0.139475 -0.205035 0.110063 0.123914 -0.215951 0.120515 0.134882 -0.220988 0.121667 0.101555 0.123751 0.105123 0.125278 0.100019 0.00000 -5.79279740e-03 -9.81979273e-03 -2.58011378e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0147 -0.0250 -0.0656 0.0717 -97.2504 -98.3949 -98.0423 0.6333 -0.9174 0.1084 0.6455 -0.4990 -0.1464 0.6333 -0.9174 0.1084 -38.7464 -4.6317 -32.2855 -13.2024 -3.1178 -11.1705 -13.0785 -4.5700 -12.0573 0.6183 -968.7299 -3681.3640 -741.1453 -33.3671 -34.4862 -33.8349 143.8354 -24.0985 137.3530 -783.1444 -285.1232 -734.1400 45.0483 -6.8210 -13.7558 0 -573.6563263 3.721E-9 6.581E-6 0.4798764,-0.3710051,-0.1088714,0.47083,-0.6820394,0.0805791 C01 [X(C14H25B1)] -0.0057928 -0.0098198 -0.0258011 -0.000008741 0.000002138 0.000015349 0.000038254 0.000007337 -0.000014924 -0.000000766 -0.000003082 -0.000001360 -0.000006141 -0.000002975 0.000006436 0.000002700 0.000002829 -0.000003931 0.000000786 -0.000000988 -0.000003916 -0.000007049 0.000006130 -0.000006238 0.000002473 -0.000002685 -0.000004776 -0.000003134 -0.000001716 -0.000001636 0.000003684 -0.000007081 0.000003533 -0.000004143 0.000000185 0.000000312 -0.000001337 0.000002251 -0.000002469 -0.000016113 -0.000008585 0.000003744 -0.000002271 0.000001466 0.000003618 0.000004844 0.000004347 -0.000000767 -0.000003362 0.000003504 0.000004560 -0.000004280 -0.000001627 -0.000000096 0.000002723 -0.000001010 0.000007176 -0.000000328 0.000001377 0.000004474 -0.000000935 0.000001901 0.000001790 -0.000022371 -0.000008697 -0.000008215 0.000006808 0.000000916 0.000004026 0.000001688 0.000004672 0.000002971 0.000011187 0.000013561 -0.000020849 0.000006383 -0.000013478 0.000009015 -0.000010354 -0.000001913 0.000000282 0.000001665 -0.000002478 0.000008902 -0.000001642 0.000004254 0.000000878 -0.000002120 0.000001134 -0.000001432 0.000000354 0.000001255 0.000002081 0.000002964 -0.000000043 -0.000002365 -0.000000350 -0.000000002 -0.000003029 0.000001904 -0.000004138 -0.000002205 -0.000000257 0.000000658 0.000002368 -0.000000043 0.000000990 0.000002716 0.000002278 0.000000948 0.000002878 0.000001651 0.000001217 -0.000003007 0.000002711 -0.000001013 -0.000002127 0.000001535 0.000000636 -0.000002374 -0.000000855 -0.000002192 -0.000001393 178.96079999999995 AuxInfo=1/0/N:34,28,31,7,18,25,26,4,10,21,15,24,2,13,1/E:(2,3)(4,5)(6,7)(8,9,10,11)(13,14)/rA:40BCHCHHCHHCHHCHCHHCHHCHHCCCHCHHCHHCHHHHHH/rB:s1;s2;s2;s4;s4;s4;s7;s7;s7;s10;s10;s1s10;s13;s13;s15;s15;s15;s18;s18;s2s18;s21;s21;s1;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28s31;s28;s28;s31;s31;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-G4NODEN7 G1JESUS Title ES64L-G09RevD.01 RB3LYP TZVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.96079999999995 AuxInfo=1/0/N:34,28,31,7,18,25,26,4,10,21,15,24,2,13,1/E:(2,3)(4,5)(6,7)(8,9,10,11)(13,14)/rA:40BCHCHHCHHCHHCHCHHCHHCHHCCCHCHHCHHCHHHHHH/rB:s1;s2;s2;s4;s4;s4;s7;s7;s7;s10;s10;s1s10;s13;s13;s15;s15;s15;s18;s18;s2s18;s21;s21;s1;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28s31;s28;s28;s31;s31;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Redundant internal coordinates found in file. 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 11 12 1 12 1 1 12 1 1 12 1 1 12 1 12 1 1 12 1 1 12 1 1 12 12 12 1 12 1 1 12 1 1 12 1 1 1 1 1 1 11.0093053 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 1 1 0 1 1 0 1 1 0 1 0 1 1 0 1 1 0 1 1 0 0 0 1 0 1 1 0 1 1 0 1 1 1 1 1 1 -2.7500000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/1244321.1.iqtc04.q/Gau-29279.chk" Berny optimization. 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 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 13 13 15 15 15 18 18 18 21 21 24 24 24 25 25 25 26 26 26 28 28 28 31 31 31 34 34 2 13 24 3 4 21 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 31 32 33 34 35 36 34 37 38 39 40 1.5747 1.5738 1.5726 1.0963 1.5499 1.5574 1.0965 1.0965 1.539 1.0947 1.0896 1.5386 1.0965 1.0966 1.5514 1.0943 1.5584 1.0966 1.0962 1.5397 1.0947 1.0893 1.5394 1.0962 1.097 1.5374 1.5549 1.1015 1.5326 1.0962 1.0945 1.5335 1.0972 1.0936 1.532 1.0943 1.0967 1.5318 1.0945 1.0963 1.0941 1.0968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 13 1 1 1 3 3 4 2 2 2 5 5 6 4 4 4 8 8 9 7 7 7 11 11 12 1 1 1 10 10 14 13 13 13 16 16 17 15 15 15 19 19 20 2 2 2 18 18 22 1 1 1 25 25 26 24 24 24 28 28 29 24 24 24 31 31 32 25 25 25 34 34 35 26 26 26 34 34 37 28 28 28 31 31 39 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 31 31 31 31 31 31 34 34 34 34 34 34 13 24 24 3 4 21 4 21 21 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 18 22 23 22 23 23 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 34 37 38 37 38 38 31 39 40 39 40 40 111.0203 122.1701 126.7919 112.4927 109.8319 105.4865 107.5485 107.0168 114.5433 107.5056 109.932 115.273 105.8609 108.4682 109.3601 108.8881 109.696 113.9737 105.4401 108.8894 109.5975 109.3181 108.5608 115.3815 105.849 109.7387 107.5481 109.308 113.285 105.6918 107.3881 114.4574 106.8404 107.7509 109.4494 115.2742 105.8399 108.5618 109.5303 108.8342 109.6876 113.9361 105.5202 108.897 109.6185 115.0269 109.6058 107.7877 109.534 108.6082 105.8642 116.9759 107.6227 107.6364 109.9133 108.2148 105.9178 112.2181 109.1964 110.1283 108.8595 110.0323 106.2141 111.8012 109.2323 110.3182 108.8717 109.8701 106.5962 111.282 110.3272 109.1768 110.1747 109.1609 106.5943 111.7513 109.9619 108.8052 110.2343 109.2243 106.7203 111.4111 110.4108 109.0543 110.1756 109.085 106.5683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D144 13 13 13 24 24 24 2 2 2 24 24 24 2 2 2 13 13 13 1 1 1 3 3 3 21 21 21 1 1 1 3 3 3 4 4 4 2 2 2 5 5 5 6 6 6 4 4 4 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 1 1 1 10 10 10 14 14 14 13 13 13 16 16 16 17 17 17 15 15 15 19 19 19 20 20 20 1 1 1 26 26 26 27 27 27 1 1 1 25 25 25 27 27 27 24 24 24 29 29 29 30 30 30 24 24 24 32 32 32 33 33 33 25 25 25 35 35 35 36 36 36 26 26 26 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 2 2 2 2 2 2 13 13 13 13 13 13 24 24 24 24 24 24 4 4 4 4 4 4 4 4 4 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 3 4 21 3 4 21 10 14 15 10 14 15 25 26 27 25 26 27 5 6 7 5 6 7 5 6 7 18 22 23 18 22 23 18 22 23 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 22 23 2 22 23 2 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 34 37 38 34 37 38 34 37 38 31 39 40 31 39 40 31 39 40 28 39 40 28 39 40 28 39 40 -177.8835 -58.1316 65.7951 3.5547 123.3066 -112.7667 58.3785 178.0818 -65.2702 -123.1417 -3.4384 113.2096 161.1983 -74.56 39.2023 -17.1253 107.1164 -139.1213 -70.4993 174.716 50.5803 52.2241 -62.5605 173.3037 171.0288 56.2442 -67.8916 -53.9884 -177.9078 67.3189 -173.9853 62.0954 -52.678 66.911 -57.0083 -171.7817 -165.502 79.5783 -43.725 -44.9463 -159.866 76.8308 70.0627 -44.8569 -168.1602 168.5466 -76.4303 44.3225 -69.677 45.3461 166.0989 45.1899 160.2129 -79.0342 -51.4917 -174.7652 66.8144 -175.4956 61.2309 -57.1895 69.8099 -53.4636 -171.8839 -68.3982 176.9577 52.9853 171.2652 56.6211 -67.3513 52.5352 -62.1089 173.9187 -165.9545 79.0648 -44.2326 -45.0107 -159.9914 76.7112 70.1156 -44.8651 -168.1625 44.7674 168.7247 -76.0925 166.4545 -69.5882 45.5947 -78.5675 45.3898 160.5726 178.1959 57.4023 -58.8616 55.1233 -65.6702 178.0659 -60.1094 179.0971 62.8332 177.1609 -62.2749 54.5815 -54.4285 66.1358 -177.0079 62.2529 -177.1829 -60.3265 -55.9186 -178.5344 64.6391 65.0692 -57.5466 -174.3731 -178.9153 58.4689 -58.3575 54.7929 177.551 -65.8953 -65.9814 56.7768 173.3305 177.6275 -59.6143 56.9394 54.807 177.5721 -65.6572 177.5107 -59.7243 57.0464 -65.7601 57.005 173.7757 -54.6162 -177.516 65.8301 -177.2189 59.8812 -56.7727 65.8274 -57.0724 -173.7264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00126 0.00182 0.00271 0.00336 0.00457 0.00474 0.00550 0.00566 0.00728 0.01499 0.01536 0.01750 0.02044 0.02113 0.02338 0.02836 0.03029 0.03382 0.03522 0.03572 0.03693 0.03792 0.03819 0.03823 0.03849 0.03861 0.03874 0.03906 0.03949 0.04050 0.04137 0.04575 0.04615 0.04646 0.04671 0.04869 0.04988 0.05057 0.05467 0.05996 0.06035 0.06063 0.06437 0.06639 0.06874 0.07036 0.07068 0.07293 0.07318 0.07403 0.07527 0.07549 0.07628 0.07757 0.07920 0.07993 0.08664 0.09157 0.09213 0.10074 0.10254 0.10686 0.11090 0.11117 0.13820 0.15042 0.16192 0.17486 0.17800 0.19087 0.19445 0.20623 0.21491 0.21716 0.21778 0.23100 0.23425 0.23863 0.23924 0.24532 0.24884 0.25054 0.25761 0.26049 0.26476 0.26934 0.27401 0.28620 0.28867 0.31272 0.31654 0.31695 0.31779 0.31817 0.31962 0.32002 0.32029 0.32071 0.32125 0.32316 0.32381 0.32458 0.32521 0.32657 0.32783 0.32834 0.32905 0.32943 0.33132 0.33270 0.33337 0.33696 0.33739 0.34978 Angle between quadratic step and forces= 73.21 degrees. 1 2 0.00032260 0.00000007 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 D144 2.97584 2.97398 2.97184 2.07168 2.92893 2.94297 2.07204 2.07210 2.90824 2.06877 2.05906 2.90762 2.07211 2.07234 2.93170 2.06785 2.94494 2.07223 2.07149 2.90969 2.06869 2.05852 2.90897 2.07157 2.07300 2.90526 2.93843 2.08155 2.89626 2.07149 2.06834 2.89792 2.07350 2.06657 2.89498 2.06799 2.07254 2.89473 2.06833 2.07173 2.06757 2.07267 1.93767 2.13227 2.21294 1.96337 1.91693 1.84109 1.87708 1.86779 1.99916 1.87633 1.91868 2.01189 1.84762 1.89313 1.90869 1.90046 1.91456 1.98922 1.84028 1.90048 1.91284 1.90796 1.89474 2.01379 1.84741 1.91530 1.87707 1.90779 1.97720 1.84467 1.87428 1.99766 1.86472 1.88061 1.91025 2.01191 1.84725 1.89476 1.91166 1.89951 1.91441 1.98856 1.84167 1.90061 1.91320 2.00760 1.91298 1.88125 1.91173 1.89557 1.84768 2.04162 1.87837 1.87861 1.91835 1.88871 1.84861 1.95858 1.90584 1.92210 1.89996 1.92043 1.85379 1.95130 1.90646 1.92542 1.90017 1.91760 1.86045 1.94224 1.92557 1.90549 1.92291 1.90522 1.86042 1.95043 1.91920 1.89901 1.92395 1.90632 1.86262 1.94449 1.92703 1.90336 1.92293 1.90389 1.85997 -3.10465 -1.01459 1.14834 0.06204 2.15211 -1.96815 1.01890 3.10811 -1.13918 -2.14923 -0.06001 1.97588 2.81344 -1.30132 0.68421 -0.29889 1.86953 -2.42812 -1.23045 3.04937 0.88279 0.91148 -1.09189 3.02472 2.98502 0.98165 -1.18493 -0.94228 -3.10508 1.17494 -3.03662 1.08377 -0.91940 1.16782 -0.99498 -2.99816 -2.88856 1.38890 -0.76314 -0.78446 -2.79019 1.34095 1.22283 -0.78290 -2.93495 2.94169 -1.33396 0.77357 -1.21609 0.79144 2.89897 0.78871 2.79624 -1.37941 -0.89870 -3.05023 1.16613 -3.06298 1.06868 -0.99814 1.21841 -0.93312 -2.99994 -1.19377 3.08849 0.92477 2.98914 0.98822 -1.17550 0.91691 -1.08400 3.03545 -2.89645 1.37994 -0.77200 -0.78558 -2.79238 1.33886 1.22375 -0.78304 -2.93499 0.78134 2.94480 -1.32806 2.90518 -1.21454 0.79578 -1.37126 0.79220 2.80252 3.11010 1.00186 -1.02733 0.96208 -1.14616 3.10784 -1.04911 3.12583 1.09665 3.09204 -1.08690 0.95263 -0.94996 1.15429 -3.08937 1.08652 -3.09242 -1.05290 -0.97596 -3.11601 1.12817 1.13567 -1.00438 -3.04338 -3.12266 1.02048 -1.01853 0.95632 3.09885 -1.15009 -1.15159 0.99094 3.02519 3.10019 -1.04047 0.99378 0.95656 3.09922 -1.14593 3.09815 -1.04239 0.99565 -1.14773 0.99492 3.03296 -0.95323 -3.09824 1.14895 -3.09305 1.04512 -0.99087 1.14891 -0.99610 -3.03210 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00026 -0.00024 -0.00026 -0.00027 -0.00023 -0.00025 -0.00026 0.00043 0.00028 0.00031 0.00040 0.00025 0.00028 0.00040 0.00025 0.00029 0.00033 0.00034 0.00039 0.00028 0.00029 0.00033 0.00030 0.00031 0.00036 -0.00024 -0.00020 -0.00023 -0.00018 -0.00015 -0.00017 -0.00019 -0.00015 -0.00017 -0.00034 -0.00028 -0.00031 -0.00033 -0.00026 -0.00030 -0.00034 -0.00027 -0.00031 -0.00019 -0.00020 -0.00019 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00011 0.00012 0.00014 0.00003 0.00005 0.00006 0.00001 0.00003 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00006 -0.00006 -0.00002 -0.00006 -0.00006 -0.00003 -0.00007 -0.00007 0.00004 0.00007 0.00007 0.00006 0.00009 0.00009 0.00006 0.00009 0.00009 0.00004 -0.00003 -0.00001 0.00001 0.00007 -0.00014 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00005 0.00000 -0.00002 -0.00003 0.00000 0.00005 -0.00001 -0.00001 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-0.00003 0.00001 0.00015 0.00007 0.00009 -0.00004 -0.00002 -0.00001 -0.00014 -0.00013 0.00046 0.00046 0.00050 0.00022 0.00022 0.00026 0.00026 0.00026 0.00030 0.00052 0.00052 0.00047 0.00038 0.00038 0.00033 0.00041 0.00041 0.00037 -0.00027 -0.00026 -0.00029 -0.00021 -0.00020 -0.00023 -0.00021 -0.00020 -0.00023 -0.00023 -0.00025 -0.00026 -0.00024 -0.00026 -0.00027 -0.00023 -0.00025 -0.00026 0.00043 0.00028 0.00031 0.00040 0.00025 0.00028 0.00040 0.00025 0.00029 0.00033 0.00034 0.00039 0.00028 0.00029 0.00033 0.00030 0.00031 0.00036 -0.00024 -0.00020 -0.00023 -0.00018 -0.00015 -0.00017 -0.00019 -0.00015 -0.00017 -0.00034 -0.00028 -0.00031 -0.00033 -0.00026 -0.00030 -0.00034 -0.00027 -0.00031 -0.00019 -0.00020 -0.00019 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00011 0.00012 0.00014 0.00003 0.00005 0.00006 0.00001 0.00003 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00006 -0.00006 -0.00002 -0.00006 -0.00006 -0.00003 -0.00007 -0.00007 0.00004 0.00007 0.00007 0.00006 0.00009 0.00009 0.00006 0.00009 0.00009 2.97588 2.97394 2.97183 2.07169 2.92901 2.94282 2.07203 2.07210 2.90822 2.06875 2.05905 2.90767 2.07211 2.07233 2.93167 2.06785 2.94499 2.07223 2.07148 2.90967 2.06868 2.05852 2.90902 2.07156 2.07298 2.90530 2.93850 2.08151 2.89624 2.07148 2.06835 2.89791 2.07350 2.06656 2.89498 2.06799 2.07253 2.89473 2.06833 2.07173 2.06757 2.07267 1.93768 2.13225 2.21295 1.96332 1.91668 1.84140 1.87702 1.86786 1.99913 1.87637 1.91864 2.01187 1.84761 1.89314 1.90870 1.90046 1.91454 1.98921 1.84028 1.90046 1.91287 1.90796 1.89472 2.01381 1.84741 1.91531 1.87706 1.90793 1.97725 1.84451 1.87428 1.99762 1.86471 1.88064 1.91022 2.01191 1.84725 1.89479 1.91165 1.89951 1.91438 1.98859 1.84166 1.90061 1.91322 2.00759 1.91306 1.88125 1.91169 1.89554 1.84768 2.04164 1.87824 1.87874 1.91832 1.88870 1.84862 1.95859 1.90582 1.92208 1.89997 1.92043 1.85379 1.95131 1.90646 1.92543 1.90018 1.91756 1.86046 1.94226 1.92556 1.90549 1.92291 1.90522 1.86042 1.95046 1.91917 1.89901 1.92395 1.90632 1.86262 1.94449 1.92702 1.90337 1.92291 1.90391 1.85997 -3.10466 -1.01486 1.14809 0.06195 2.15175 -1.96849 1.01881 3.10817 -1.13921 -2.14922 -0.05986 1.97595 2.81353 -1.30136 0.68419 -0.29890 1.86939 -2.42825 -1.22999 3.04983 0.88329 0.91170 -1.09166 3.02498 2.98527 0.98190 -1.18463 -0.94175 -3.10456 1.17541 -3.03624 1.08415 -0.91907 1.16823 -0.99457 -2.99779 -2.88882 1.38864 -0.76343 -0.78467 -2.79039 1.34072 1.22262 -0.78310 -2.93518 2.94146 -1.33421 0.77331 -1.21634 0.79118 2.89870 0.78848 2.79600 -1.37967 -0.89827 -3.04995 1.16644 -3.06258 1.06893 -0.99786 1.21882 -0.93286 -2.99965 -1.19345 3.08883 0.92515 2.98942 0.98851 -1.17517 0.91721 -1.08370 3.03581 -2.89670 1.37974 -0.77223 -0.78577 -2.79252 1.33870 1.22356 -0.78319 -2.93516 0.78100 2.94452 -1.32838 2.90485 -1.21481 0.79548 -1.37160 0.79193 2.80221 3.10992 1.00166 -1.02752 0.96208 -1.14618 3.10783 -1.04910 3.12582 1.09665 3.09215 -1.08678 0.95277 -0.94993 1.15433 -3.08931 1.08652 -3.09240 -1.05286 -0.97598 -3.11603 1.12816 1.13565 -1.00440 -3.04339 -3.12266 1.02047 -1.01852 0.95629 3.09883 -1.15013 -1.15162 0.99091 3.02514 3.10016 -1.04049 0.99374 0.95654 3.09916 -1.14599 3.09812 -1.04245 0.99559 -1.14776 0.99485 3.03289 -0.95319 -3.09817 1.14902 -3.09300 1.04522 -0.99078 1.14896 -0.99601 -3.03201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001720 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.584696e-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 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 13 13 15 15 15 18 18 18 21 21 24 24 24 25 25 25 26 26 26 28 28 28 31 31 31 34 34 2 13 24 3 4 21 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 31 32 33 34 35 36 34 37 38 39 40 1.5747 1.5738 1.5726 1.0963 1.5499 1.5574 1.0965 1.0965 1.539 1.0947 1.0896 1.5386 1.0965 1.0966 1.5514 1.0943 1.5584 1.0966 1.0962 1.5397 1.0947 1.0893 1.5394 1.0962 1.097 1.5374 1.5549 1.1015 1.5326 1.0962 1.0945 1.5335 1.0972 1.0936 1.532 1.0943 1.0967 1.5318 1.0945 1.0963 1.0941 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 13 1 1 1 3 3 4 2 2 2 5 5 6 4 4 4 8 8 9 7 7 7 11 11 12 1 1 1 10 10 14 13 13 13 16 16 17 15 15 15 19 19 20 2 2 2 18 18 22 1 1 1 25 25 26 24 24 24 28 28 29 24 24 24 31 31 32 25 25 25 34 34 35 26 26 26 34 34 37 28 28 28 31 31 39 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 31 31 31 31 31 31 34 34 34 34 34 34 13 24 24 3 4 21 4 21 21 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 18 22 23 22 23 23 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 34 37 38 37 38 38 31 39 40 39 40 40 111.0203 122.1701 126.7919 112.4927 109.8319 105.4865 107.5485 107.0168 114.5433 107.5056 109.932 115.273 105.8609 108.4682 109.3601 108.8881 109.696 113.9737 105.4401 108.8894 109.5975 109.3181 108.5608 115.3815 105.849 109.7387 107.5481 109.308 113.285 105.6918 107.3881 114.4574 106.8404 107.7509 109.4494 115.2742 105.8399 108.5618 109.5303 108.8342 109.6876 113.9361 105.5202 108.897 109.6185 115.0269 109.6058 107.7877 109.534 108.6082 105.8642 116.9759 107.6227 107.6364 109.9133 108.2148 105.9178 112.2181 109.1964 110.1283 108.8595 110.0323 106.2141 111.8012 109.2323 110.3182 108.8717 109.8701 106.5962 111.282 110.3272 109.1768 110.1747 109.1609 106.5943 111.7513 109.9619 108.8052 110.2343 109.2243 106.7203 111.4111 110.4108 109.0543 110.1756 109.085 106.5683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D143 13 13 13 24 24 24 2 2 2 24 24 24 2 2 2 13 13 13 1 1 1 3 3 3 21 21 21 1 1 1 3 3 3 4 4 4 2 2 2 5 5 5 6 6 6 4 4 4 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 1 1 1 10 10 10 14 14 14 13 13 13 16 16 16 17 17 17 15 15 15 19 19 19 20 20 20 1 1 1 26 26 26 27 27 27 1 1 1 25 25 25 27 27 27 24 24 24 29 29 29 30 30 30 24 24 24 32 32 32 33 33 33 25 25 25 35 35 35 36 36 36 26 26 26 37 37 37 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 2 2 2 2 2 2 13 13 13 13 13 13 24 24 24 24 24 24 4 4 4 4 4 4 4 4 4 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 3 4 21 3 4 21 10 14 15 10 14 15 25 26 27 25 26 27 5 6 7 5 6 7 5 6 7 18 22 23 18 22 23 18 22 23 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 22 23 2 22 23 2 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 34 37 38 34 37 38 34 37 38 31 39 40 31 39 40 31 39 40 28 39 40 28 39 40 28 39 -177.8835 -58.1316 65.7951 3.5547 123.3066 -112.7667 58.3785 178.0818 -65.2702 -123.1417 -3.4384 113.2096 161.1983 -74.56 39.2023 -17.1253 107.1164 -139.1213 -70.4993 174.716 50.5803 52.2241 -62.5605 173.3037 171.0288 56.2442 -67.8916 -53.9884 -177.9078 67.3189 -173.9853 62.0954 -52.678 66.911 -57.0083 -171.7817 -165.502 79.5783 -43.725 -44.9463 -159.866 76.8308 70.0627 -44.8569 -168.1602 168.5466 -76.4303 44.3225 -69.677 45.3461 166.0989 45.1899 160.2129 -79.0342 -51.4917 -174.7652 66.8144 -175.4956 61.2309 -57.1895 69.8099 -53.4636 -171.8839 -68.3982 176.9577 52.9853 171.2652 56.6211 -67.3513 52.5352 -62.1089 173.9187 -165.9545 79.0648 -44.2326 -45.0107 -159.9914 76.7112 70.1156 -44.8651 -168.1625 44.7674 168.7247 -76.0925 166.4545 -69.5882 45.5947 -78.5675 45.3898 160.5726 178.1959 57.4023 -58.8616 55.1233 -65.6702 178.0659 -60.1094 179.0971 62.8332 177.1609 -62.2749 54.5815 -54.4285 66.1358 -177.0079 62.2529 -177.1829 -60.3265 -55.9186 -178.5344 64.6391 65.0692 -57.5466 -174.3731 -178.9153 58.4689 -58.3575 54.7929 177.551 -65.8953 -65.9814 56.7768 173.3305 177.6275 -59.6143 56.9394 54.807 177.5721 -65.6572 177.5107 -59.7243 57.0464 -65.7601 57.005 173.7757 -54.6162 -177.516 65.8301 -177.2189 59.8812 -56.7727 65.8274 -57.0724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0436271678 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.574748 0.000000 2.236643 1.096284 0.000000 2.556990 1.549925 2.151451 0.000000 2.842721 2.151027 2.394223 1.096477 0.000000 3.512794 2.182506 2.498777 1.096506 1.749790 0.000000 3.004539 2.609105 3.515359 1.538976 2.154020 2.165547 0.000000 3.916151 3.518060 4.282503 2.158175 2.377055 2.550635 1.094746 0.000000 3.582492 3.015098 3.966581 2.164718 3.035765 2.401987 1.089607 1.738061 0.000000 2.549136 3.013056 4.004425 2.580728 2.949503 3.504677 1.538648 2.157904 2.163175 0.000000 3.505883 3.986188 5.023973 3.504951 3.940125 4.293906 2.164726 2.547109 2.401228 1.096513 0.000000 2.828207 3.479906 4.304504 2.947460 2.902720 3.940405 2.155052 2.380586 3.036370 1.096637 1.749787 0.000000 1.573760 2.595084 3.564352 3.020733 3.495404 3.989676 2.611635 3.521318 3.011846 1.551391 2.181329 2.152984 0.000000 2.244021 3.568666 4.439331 4.015579 4.328774 5.030036 3.514997 4.283679 3.955462 2.149152 2.484961 2.400743 1.094257 0.000000 2.496389 3.020042 4.010034 3.671003 4.463604 4.369048 3.247989 4.274276 3.111918 2.614828 2.842521 3.525522 1.558394 2.148035 0.000000 2.756081 3.498259 4.322509 4.464681 5.187997 5.174124 4.254519 5.295170 4.178017 3.525164 3.785541 4.293028 2.161734 2.395801 1.096579 0.000000 3.465495 3.987124 5.024793 4.367813 5.171481 5.020569 3.585033 4.483052 3.276678 2.835368 2.622604 3.782770 2.183541 2.484333 1.096186 1.749374 0.000000 2.944718 2.612148 3.514337 3.244530 4.250486 3.583223 3.135692 4.189457 2.688918 3.253806 3.603001 4.256085 2.616936 3.514358 1.539742 2.155979 2.168165 0.000000 3.841197 3.524497 4.284784 4.270671 5.291229 4.480780 4.188753 5.214221 3.614099 4.279371 4.500870 5.296800 3.526775 4.281172 2.158118 2.378811 2.553133 1.094701 0.000000 3.548427 3.007308 3.955188 3.104694 4.170460 3.270597 2.684806 3.611631 1.923807 3.121395 3.302136 4.183903 3.017463 3.960168 2.165074 3.037248 2.405121 1.089323 1.738723 0.000000 2.492957 1.557351 2.150923 2.613979 3.522891 2.838084 3.256399 4.282280 3.128298 3.676590 4.383365 4.461132 3.021763 4.009928 2.581417 2.950389 3.506694 1.539360 2.158593 2.163859 0.000000 3.464650 2.184664 2.489307 2.840485 3.781649 2.624211 3.606465 4.505171 3.310714 4.384090 5.047729 5.179230 3.994698 5.029167 3.507653 3.942097 4.299432 2.167907 2.550148 2.406585 1.096227 0.000000 2.742503 2.161598 2.400188 3.525148 4.290760 3.787139 4.258185 5.299062 4.190745 4.460139 5.178149 5.173576 3.487752 4.309769 2.945977 2.901083 3.940613 2.156544 2.383677 3.038326 1.096982 1.750009 0.000000 1.572630 2.755021 2.850216 3.828919 3.778150 4.744228 4.457004 5.247511 5.132478 3.862415 4.791130 3.808886 2.813258 2.959904 3.735358 3.600673 4.689042 4.316715 5.050635 5.054955 3.683445 4.621747 3.528689 0.000000 2.651455 4.095658 4.335728 5.128900 5.118178 6.107597 5.440320 6.226845 6.062483 4.470013 5.177294 4.360418 3.238165 2.853223 4.058015 3.641701 4.826904 5.031118 5.626574 5.841457 4.757654 5.794345 4.484011 1.537395 0.000000 2.524220 3.350558 3.206259 3.962606 3.473612 4.858696 4.712739 5.235741 5.604046 4.261901 5.263203 3.844819 3.714803 3.845698 4.940971 5.009679 5.828520 5.441674 6.304611 5.991363 4.668529 5.445326 4.695699 1.554949 2.531778 0.000000 2.176270 2.871255 2.643035 4.188094 4.210304 4.931721 5.060423 5.907162 5.629052 4.692484 5.639387 4.764417 3.578702 3.857063 4.172430 3.897651 5.212912 4.470927 5.057703 5.308497 3.576546 4.414090 3.150494 1.101508 2.153041 2.137915 0.000000 3.995387 5.290166 5.280124 6.343078 6.170488 7.282827 6.811699 7.531948 7.500257 5.894793 6.628395 5.640693 4.750676 4.330911 5.566364 5.066037 6.339760 6.463495 7.004533 7.307729 6.020382 6.996505 5.609314 2.548437 1.532637 2.963524 2.772359 0.000000 2.879415 4.435586 4.849046 5.199691 5.137911 6.254357 5.238793 5.920531 5.913590 4.053583 4.635426 3.795956 3.014512 2.345054 4.055097 3.798351 4.639276 5.235001 5.914972 5.913429 5.186817 6.241795 5.107976 2.161818 1.096183 2.802585 3.059370 2.153309 0.000000 2.904153 4.286065 4.623227 5.460203 5.654734 6.385878 5.681579 6.576110 6.128089 4.692680 5.277571 4.810276 3.253079 2.852305 3.653477 2.984666 4.378469 4.671231 5.084959 5.580701 4.582887 5.648452 4.176245 2.172482 1.094520 3.488281 2.503828 2.167073 1.752033 0.000000 3.911491 4.738704 4.403486 5.443884 4.892770 6.274077 6.244728 6.733687 7.134492 5.735541 6.692306 5.247514 5.085369 5.036569 6.239219 6.123945 7.131091 6.789716 7.562497 7.429434 5.953325 6.714261 5.784025 2.557480 2.955453 1.533513 2.762834 2.531154 3.353394 3.956200 0.000000 2.756629 3.724957 3.824626 3.995305 3.414930 4.981043 4.439741 4.814279 5.417245 3.809458 4.731383 3.160290 3.538649 3.523715 4.968755 5.170259 5.709570 5.642607 6.584960 6.062978 5.098400 5.901610 5.299940 2.178495 2.811527 1.097249 3.051100 3.374279 2.637206 3.809959 2.155022 0.000000 2.707114 2.982226 2.604615 3.426161 2.805305 4.172660 4.444956 4.894620 5.340794 4.362384 5.434895 4.003420 4.039887 4.425445 5.195827 5.401743 6.125159 5.405164 6.302288 5.852576 4.423490 5.019184 4.552884 2.189680 3.484987 1.093580 2.470093 3.955474 3.804086 4.328887 2.165081 1.756510 0.000000 4.451140 5.616889 5.476283 6.420197 5.988686 7.352609 6.975761 7.519848 7.821747 6.158288 6.970214 5.663617 5.326233 4.971511 6.425148 6.134231 7.210129 7.249895 7.941033 7.971322 6.657578 7.554640 6.396063 2.985860 2.529878 2.537555 3.321809 1.531959 2.798880 3.478463 1.531826 2.816387 3.481542 0.000000 4.810917 6.202205 6.285152 7.235989 7.099980 8.210123 7.552506 8.269015 8.206654 6.485652 7.092500 6.223676 5.312040 4.703723 6.049687 5.456254 6.698321 7.097922 7.570665 7.954381 6.830051 7.848334 6.399164 3.495629 2.170670 3.957620 3.774780 1.094334 2.475184 2.498082 3.479913 4.193824 4.991930 2.168142 0.000000 4.303666 5.395667 5.225509 6.613728 6.499463 7.456303 7.257215 8.045415 7.879236 6.494594 7.282323 6.355347 5.256951 4.992473 5.873859 5.275466 6.734991 6.582965 7.017135 7.504628 5.985592 6.895527 5.404747 2.820920 2.157803 3.370757 2.595956 1.096739 3.055804 2.481098 2.811045 4.046240 4.187145 2.157004 1.756684 0.000000 4.688962 5.386619 5.002125 5.853353 5.127403 6.638154 6.661318 6.993843 7.626800 6.233268 7.189496 5.602555 5.812327 5.774397 7.077103 7.064001 7.935465 7.596102 8.433089 8.140796 6.726749 7.414157 6.657140 3.504863 3.946889 2.166947 3.762150 3.480488 4.166961 4.988981 1.094515 2.466352 2.497797 2.168916 4.311882 3.809059 0.000000 4.222932 4.830529 4.293227 5.714792 5.240124 6.426188 6.702820 7.267680 7.515889 6.344000 7.343504 5.992874 5.575387 5.643120 6.543685 6.342163 7.517946 6.918622 7.599578 7.629182 5.915743 6.596164 5.594923 2.830341 3.367665 2.153474 2.586483 2.812328 4.031744 4.197942 1.096314 3.053061 2.464052 2.157386 3.808604 2.648282 1.757928 0.000000 5.490478 6.588187 6.345246 7.421145 6.949562 8.314668 8.041644 8.569168 8.892107 7.250581 8.060658 6.736931 6.406225 6.034510 7.457190 7.100869 8.250181 8.255795 8.903298 9.009459 7.603277 8.470370 7.262287 3.978294 3.480976 3.484825 4.132654 2.170962 3.797538 4.312899 2.167870 3.810785 4.309692 1.094111 2.508580 2.477207 2.506911 2.474704 0.000000 4.651456 5.925391 5.935255 6.529406 6.045258 7.526245 6.881325 7.323290 7.775245 5.929086 6.647923 5.297012 5.265935 4.771705 6.503013 6.308200 7.168736 7.469721 8.227393 8.101135 7.037151 7.967011 6.912269 3.395388 2.806812 2.817715 4.007011 2.155688 2.630040 3.797138 2.155965 2.653070 3.809927 1.096811 2.472384 3.057110 2.472007 3.057458 1.756267 0.000000 1.1048024 0.3608325 0.3383045 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. NBasis= 435 RedAO= T EigKep= 5.32D-05 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 444 444 444 444 444 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -573.656326267953 -573.656326268 1 5.703847158442e+02 -3.433305799362e+03 1.236580275733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 631530 IEndB= 631530 NGot= 1966080000 MDV= 1965668061 LenX= 1965668061 LenY= 1965465111 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. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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-07 RMS, and 1.0D-06 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= 1966079161 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.15D-12 1.00D-08 XBig12= 1.16D+02 2.12D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.15D-12 1.00D-08 XBig12= 5.71D+00 2.97D-01. 120 vectors produced by pass 2 Test12= 2.15D-12 1.00D-08 XBig12= 5.15D-02 2.80D-02. 120 vectors produced by pass 3 Test12= 2.15D-12 1.00D-08 XBig12= 1.36D-04 1.27D-03. 118 vectors produced by pass 4 Test12= 2.15D-12 1.00D-08 XBig12= 1.68D-07 5.25D-05. 25 vectors produced by pass 5 Test12= 2.15D-12 1.00D-08 XBig12= 1.47D-10 1.50D-06. 3 vectors produced by pass 6 Test12= 2.15D-12 1.00D-08 XBig12= 1.34D-13 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 626 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.981 2.418 212.489 2.880 -3.445 179.904 232.354 2.334 236.717 -1.216 0.229 232.542 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT27422.800S Sat Jan 20 14:43:48 2018 -10.15670 -10.15540 -10.15539 -10.15388 -10.15387 -10.15254 -10.14034 -10.13767 -10.13707 -6.71115 -0.82420 -0.81761 -0.76449 -0.74982 -0.73343 -0.73162 -0.67544 -0.66517 -0.60150 -0.59789 -0.57273 -0.56208 -0.54372 -0.53398 -0.48787 -0.47351 -0.45719 -0.43391 -0.43129 -0.42971 -0.42620 -0.41585 -0.41309 -0.40214 -0.38219 -0.37772 -0.37223 -0.36880 -0.35161 -0.34320 -0.33911 -0.33593 -0.33265 -0.33077 -0.32308 -0.31849 -0.30929 -0.29704 -0.29364 -0.28567 -0.25366 -0.24928 -0.01154 0.02750 0.04476 0.04811 0.05739 0.06104 0.07556 0.07890 0.08379 0.08611 0.09145 0.09671 0.10129 0.10509 0.11180 0.11832 0.12069 0.12738 0.13427 0.13844 0.14095 0.14326 0.14908 0.15358 0.16002 0.16728 0.17753 0.18420 0.18783 0.19523 0.19621 0.20448 0.20673 0.22231 0.22430 0.22899 0.23126 0.23760 0.23933 0.24108 0.24448 0.25127 0.25585 0.25958 0.26671 0.27116 0.27760 0.28511 0.29045 0.29270 0.29708 0.30838 0.31207 0.32761 0.33655 0.34855 0.35425 0.36429 0.37103 0.38176 0.38615 0.39545 0.40672 0.40817 0.41362 0.41662 0.42124 0.42194 0.42381 0.43011 0.43089 0.43533 0.43902 0.44159 0.44543 0.44570 0.45095 0.45230 0.46005 0.46195 0.46513 0.46869 0.47389 0.47722 0.47907 0.48258 0.48648 0.48732 0.49550 0.49830 0.50334 0.50749 0.51032 0.51479 0.52466 0.53103 0.53896 0.54412 0.54665 0.55436 0.56015 0.56523 0.56573 0.57105 0.58105 0.58658 0.60386 0.61605 0.62696 0.63755 0.63899 0.65450 0.65830 0.68004 0.69765 0.71473 0.73965 0.75727 0.76332 0.77746 0.78148 0.80214 0.80746 0.81659 0.82357 0.83763 0.84091 0.85508 1.02223 1.03699 1.05242 1.06663 1.09371 1.14878 1.16211 1.17724 1.22224 1.24670 1.25611 1.26295 1.27181 1.28064 1.29132 1.30160 1.30243 1.30627 1.31620 1.32043 1.32109 1.33042 1.33749 1.34921 1.35123 1.35385 1.36062 1.36873 1.38047 1.38369 1.39488 1.39768 1.40902 1.41217 1.42781 1.43602 1.44615 1.45227 1.45759 1.46371 1.46698 1.47070 1.47908 1.48116 1.49068 1.49671 1.50406 1.51879 1.52432 1.52899 1.53403 1.54460 1.54886 1.56544 1.57100 1.57658 1.58714 1.59943 1.60815 1.61636 1.62510 1.63840 1.64395 1.64523 1.65414 1.66045 1.67808 1.68228 1.69104 1.69646 1.70162 1.70902 1.71147 1.72361 1.72938 1.73659 1.74812 1.74958 1.75149 1.75564 1.76492 1.76930 1.77886 1.78136 1.78836 1.79370 1.80197 1.80850 1.81624 1.82192 1.82623 1.83333 1.83640 1.84547 1.85022 1.86582 1.87537 1.87926 1.89463 1.90453 1.90536 1.92071 1.92266 1.92810 1.93926 1.94497 1.95609 1.96619 1.98597 1.99410 1.99995 2.00239 2.00757 2.01398 2.02725 2.03826 2.04725 2.05624 2.08183 2.08562 2.09014 2.09850 2.11572 2.12014 2.13015 2.14019 2.14893 2.16952 2.20894 2.25643 2.27160 2.31293 2.31419 2.32544 2.34573 2.36612 2.37444 2.38010 2.38757 2.38922 2.40305 2.40872 2.41950 2.43195 2.44115 2.44940 2.45617 2.46173 2.47247 2.48335 2.49075 2.49561 2.50561 2.51129 2.52858 2.54750 2.56065 2.56581 2.57141 2.57448 2.57854 2.60462 2.62726 2.63194 2.63564 2.64010 2.64269 2.64643 2.65179 2.66018 2.66912 2.67563 2.68189 2.69138 2.70278 2.71052 2.72438 2.73829 2.74212 2.75509 2.76310 2.77385 2.77922 2.79785 2.80096 2.80867 2.82755 2.83017 2.84945 2.87809 2.91237 2.91866 2.93316 2.94117 2.95951 2.98985 3.01596 3.02289 3.04529 3.05704 3.07704 3.09085 3.12742 3.14163 3.15154 3.17037 3.21984 3.23831 3.27202 3.31539 3.35678 3.37022 3.40066 3.41272 3.41492 3.41932 3.42099 3.42704 3.43648 3.44457 3.44735 3.45502 3.46543 3.47908 3.48137 3.49904 3.50364 3.50746 3.51292 3.51639 3.52511 3.54221 3.56426 3.59252 3.63880 14.38759 22.01506 22.10369 22.11857 22.13221 22.16248 22.17220 22.18636 22.18885 22.19925 22.23503 22.25068 22.27773 22.30512 22.42440 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 B C H C H H C H H C H H C H C H H C H H C H H C C C H C H H C H H C H H H H H H -0.104274 -0.092630 0.149533 -0.264788 0.121841 0.123253 -0.217145 0.132834 0.117349 -0.280166 0.125320 0.123230 -0.095445 0.156201 -0.289766 0.127749 0.130665 -0.214607 0.134733 0.118737 -0.286851 0.130430 0.125113 -0.119856 -0.245850 -0.269877 0.139475 -0.205034 0.110063 0.123914 -0.215951 0.120515 0.134882 -0.220989 0.121666 0.101555 0.123751 0.105123 0.125278 0.100019 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 7 10 13 15 18 21 24 25 26 28 31 34 B C C C C C C C C C C C C C C -0.104274 0.056903 -0.019694 0.033038 -0.031616 0.060756 -0.031352 0.038863 -0.031308 0.019619 -0.011873 -0.014481 0.018188 0.012922 0.004309 0.00000 -5.79209141e-03 -9.82008308e-03 -2.58015895e-02 1.86980960e+02 2.41794002e+00 2.12489465e+02 2.88018704e+00 -3.44526589e+00 1.79903501e+02 -7.7174 -0.0007 -0.0006 0.0009 5.3851 18.5764 25.5313 39.2982 91.9196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1117 39.1224 91.9074 101.7085 130.4193 196.9858 222.0880 228.0439 255.4945 304.8585 313.0576 333.6233 369.0291 378.2498 440.0759 448.3808 481.4604 494.8855 549.7649 588.9174 651.5205 707.8276 744.1924 770.5683 779.7987 801.4640 810.1987 824.1017 855.3088 855.6407 868.8714 892.1063 907.4720 917.5476 919.4723 926.2543 935.3158 993.6384 1010.7341 1016.8531 1033.2529 1046.3962 1057.4543 1063.7153 1081.0163 1089.6982 1097.8269 1102.0137 1110.7316 1139.4123 1146.9322 1160.1338 1173.3628 1177.0359 1202.2508 1235.1313 1259.4544 1262.4945 1284.7783 1292.2103 1295.7462 1302.5936 1313.1171 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