Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 23-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 369.2221031999997 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;7;8;9;10;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0126,4.6749,1.5342;3.4266,8.2873,4.5502;-.0494,-.0934,.2247;-.065,9.0298,6.7177;1.8571,9.8559,6.0208;.2649,5.8076,4.0236;2.6653,2.9704,1.0848;1.5823,4.4664,2.5586;1.1356,.0832,-.2201;4.5585,1.6492,-2.529;-.8763,4.9351,3.8831;-.7388,3.4596,4.3146;-1.5571,4.4257,5.1719;1.4466,5.5442,3.3804;3.2075,1.2282,-.4688;3.7476,2.4604,.2998;1.4911,2.1696,.9383;.136,6.9247,4.8037;1.8793,1.0886,.0713;2.7124,4.0991,1.8907;2.5655,6.3965,3.5567;3.2072,1.3903,-2.0175;1.2082,7.8152,5.041;2.4356,7.5348,4.3879;3.8545,4.9179,2.0842;3.7691,6.0593,2.8996;1.025,8.9261,5.9181;-.5395,-1.3697,-.201;5.1943,1.771,-1.7538;4.8606,.8674,-3.0926;4.5502,2.4873,-3.0926;-1.1662,5.4741,2.9811;-1.3169,2.7419,3.7326;.2314,3.1755,4.7219;-1.0904,4.7362,6.1067;-2.6388,4.3025,5.1174;3.7801,.3172,-.2945;3.9894,3.241,-.4214;4.5015,2.1231,1.0111;1.2575,1.746,1.915;.7477,2.7683,.412;-.8429,7.1093,5.2461;2.6344,2.2876,-2.2516;2.9166,.431,-2.4459;4.6481,6.6916,3.024;-.7734,-1.9787,.6722;-1.44,-1.2319,-.7996;.2217,-1.87,-.7996; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 NEW-compound opt 6-31G** 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 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 15 16 16 17 17 17 18 18 20 21 21 22 22 23 23 25 26 28 28 28 25 24 9 28 27 27 11 14 18 16 17 20 14 20 19 22 29 30 31 12 13 32 13 33 34 35 36 21 16 19 22 37 38 39 19 40 41 23 42 25 24 26 43 44 24 27 26 45 46 47 48 1.3049 1.2549 1.278 1.4319 1.3558 1.2519 1.4435 1.371 1.3685 1.4309 1.4288 1.3877 1.3621 1.3631 1.2841 1.4679 1.01 1.01 1.01 1.5434 1.544 1.09 1.529 1.09 1.09 1.09 1.09 1.4176 1.5495 1.4406 1.5572 1.09 1.09 1.09 1.439 1.09 1.09 1.4139 1.09 1.4185 1.4154 1.4121 1.09 1.09 1.4183 1.4273 1.4054 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 9 11 11 14 16 16 17 14 3 22 22 22 29 29 30 6 6 6 12 13 11 11 13 13 33 11 11 12 12 35 6 6 8 16 16 16 19 19 22 7 7 7 15 15 38 7 7 7 19 19 40 6 6 23 9 9 15 7 7 8 14 14 24 10 10 10 15 15 43 18 18 24 2 2 21 1 1 20 21 21 25 4 4 5 3 3 3 46 46 47 3 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 28 14 18 18 17 20 20 20 19 29 30 31 30 31 31 12 13 32 32 32 33 34 33 34 34 35 36 35 36 36 8 21 21 19 22 37 22 37 37 15 38 39 38 39 39 19 40 41 40 41 41 23 42 42 15 17 17 8 25 25 24 26 26 15 43 44 43 44 44 24 27 27 21 23 23 20 26 26 25 45 45 5 23 23 46 47 48 47 48 48 109.7041 121.3073 118.3213 120.3644 111.4415 125.6469 122.9108 126.2573 124.4921 109.4714 109.4713 109.4715 109.4709 109.4715 109.4708 118.6998 117.8251 89.5319 136.7063 137.4445 115.6557 115.656 115.5684 115.5688 119.9998 115.6637 115.6638 115.5721 115.5729 119.9992 121.3984 120.4257 118.1759 102.2643 114.2464 113.7231 112.5061 110.081 104.246 106.9739 105.9931 105.9934 108.5794 108.5797 120.0004 105.1352 107.5823 107.5817 107.8035 107.8029 119.9999 122.5682 117.0127 120.4191 121.6537 124.6539 113.6915 118.3973 125.1707 116.4319 118.9536 118.1154 122.9283 111.3924 105.288 105.2881 107.4205 107.4205 119.9999 117.0317 119.7364 123.2281 119.0558 120.3525 120.5881 123.3413 116.7271 119.9312 121.0507 119.7165 119.2328 115.4089 121.6825 122.9001 109.4711 109.471 109.4712 109.4714 109.4713 109.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 9 9 9 14 14 14 18 18 18 11 11 18 18 11 11 14 14 17 17 17 20 20 20 16 16 16 20 20 20 16 16 17 17 20 20 14 14 3 3 29 29 29 30 30 30 31 31 31 6 6 32 32 6 6 32 32 33 33 34 34 6 6 8 8 19 19 19 22 22 22 37 37 37 16 16 22 22 37 37 16 16 16 19 19 19 37 37 37 7 7 40 40 41 41 6 6 42 42 7 7 8 8 14 14 26 26 14 14 24 24 18 18 27 27 18 18 24 24 1 1 20 20 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 9 28 28 28 11 11 11 11 11 11 14 14 14 14 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 14 14 20 20 19 19 22 22 22 22 22 22 22 22 22 12 12 12 12 13 13 13 13 13 13 13 13 21 21 21 21 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 24 24 24 24 27 27 27 27 26 26 26 26 19 46 47 48 12 13 32 12 13 32 8 21 8 21 23 42 23 42 15 38 39 15 38 39 19 40 41 19 40 41 8 25 8 25 6 21 7 25 15 17 15 43 44 15 43 44 15 43 44 33 34 33 34 35 36 35 36 35 36 35 36 24 26 24 26 7 38 39 7 38 39 7 38 39 9 17 9 17 9 17 10 43 44 10 43 44 10 43 44 9 15 9 15 9 15 24 27 24 27 1 26 1 26 2 23 2 23 25 45 25 45 2 21 2 21 4 5 4 5 21 45 21 45 -174.7357 119.9114 -120.0885 -0.0886 59.6354 128.0524 -85.9879 -121.3266 -52.9096 93.0501 1.5472 -178.4968 -177.4713 2.4846 177.7374 -2.2624 -3.2151 176.785 1.9222 117.6457 -113.8018 -177.7616 -62.0381 66.5144 2.4308 117.1374 -112.2749 -177.8753 -63.1687 67.419 178.8548 -1.1914 -0.7946 179.1592 -178.8019 1.2412 -179.5199 0.5222 -179.8398 -0.1967 -6.3052 109.825 -122.4353 113.6945 -130.1753 -2.4356 -126.3058 -10.1756 117.564 -146.7791 1.0059 -22.2021 125.583 -2.4798 145.3305 -126.6195 21.1908 147.5028 -0.0059 0.0059 -147.5028 -1.0907 178.3158 178.8667 -1.7268 -5.3902 -119.376 108.5961 116.4483 2.4625 -129.5654 -124.0316 121.9826 -10.0453 -173.0167 7.3039 63.9609 -115.7185 -51.8298 128.4908 58.9358 -55.8807 173.7524 174.9627 60.1462 -70.2207 -65.7858 179.3977 49.0308 173.9352 -6.3966 59.3825 -120.9493 -71.513 108.1552 2.4156 -176.9021 -177.5845 3.0978 -1.4705 178.2939 178.4842 -1.7514 179.6808 0.37 0.3044 -179.0064 0.5337 -179.4663 179.915 -0.085 179.7179 -0.9802 -0.9904 178.3116 11.9063 -169.2018 -167.3671 11.5248 -178.9774 1.0226 1.243 -178.757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 47 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00171 0.00266 0.00279 0.00325 0.00364 0.00531 0.01271 0.01476 0.01541 0.01715 0.01824 0.01846 0.01868 0.01915 0.01928 0.01941 0.01974 0.01980 0.02054 0.02099 0.02176 0.02316 0.02437 0.02530 0.02742 0.02812 0.02891 0.03495 0.03593 0.03867 0.04010 0.04172 0.04287 0.04720 0.04975 0.05651 0.05703 0.05791 0.05931 0.05991 0.06792 0.07189 0.08393 0.08645 0.08758 0.08953 0.09090 0.10219 0.10252 0.10347 0.10711 0.10789 0.11740 0.12402 0.13533 0.13612 0.14268 0.15823 0.15919 0.16034 0.16124 0.16205 0.16270 0.16396 0.17091 0.17763 0.18994 0.22158 0.22441 0.23085 0.23228 0.23611 0.24115 0.24294 0.24685 0.24957 0.25003 0.25026 0.25046 0.25073 0.25113 0.25357 0.25679 0.26179 0.27117 0.27793 0.28894 0.30248 0.31007 0.33507 0.34255 0.34685 0.34718 0.34767 0.34788 0.34800 0.34805 0.34813 0.34818 0.34823 0.34837 0.34842 0.34862 0.34882 0.34930 0.34993 0.35169 0.35548 0.36688 0.36968 0.37132 0.37828 0.38305 0.39596 0.40341 0.40708 0.41313 0.42335 0.42643 0.42895 0.44155 0.44685 0.45982 0.46108 0.46346 0.47319 0.48910 0.50529 0.51617 0.52528 0.55529 0.59979 0.64571 0.68464 0.79742 0.81763 0.83364 -3.76286439e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.57003 2.35096 2.64428 2.70354 2.39052 2.37294 2.74539 2.62735 2.58663 2.78289 2.76950 2.59808 2.53595 2.52767 2.41138 2.85762 1.93507 1.93617 1.93604 2.84235 2.84430 2.05292 2.85108 2.05039 2.05026 2.04988 2.05030 2.65947 2.91555 2.87080 2.90023 2.06745 2.05655 2.07503 2.84148 2.07766 2.06733 2.58764 2.04470 2.69242 2.79779 2.65858 2.06163 2.05929 2.76168 2.91833 2.58336 2.04894 2.06840 2.06178 2.06834 1.90929 2.09634 2.11072 2.07309 1.93331 2.18242 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2.09634 2.11072 2.07309 1.93331 2.18242 2.07286 2.09064 1.93633 1.96342 1.94840 1.93487 1.87438 1.86670 1.87140 2.09366 2.08775 1.97340 2.04109 2.04997 2.05073 2.04341 2.08387 2.04354 2.00560 2.06828 2.04212 2.04616 2.08011 1.99736 2.04914 2.06842 2.16562 1.78678 1.99802 1.93926 1.90424 1.92628 1.90592 1.81556 1.92870 1.94442 1.98136 1.91553 1.87916 1.80001 1.96468 1.94650 1.93453 1.95761 1.86269 2.20720 2.02216 2.05378 2.11389 2.23525 1.93404 2.03474 2.16053 2.08736 2.15606 2.02405 2.10300 1.95432 1.86233 1.85327 1.95565 1.92667 1.90756 2.07062 2.02259 2.18992 2.08562 2.20981 1.98774 2.09918 2.08055 2.10342 2.09521 2.07922 2.10868 2.21639 2.01422 2.05233 1.93813 1.83944 1.93741 1.91672 1.91391 1.91706 -3.12011 1.07371 -3.13489 -1.06027 1.31233 2.54413 -1.20938 -1.91388 -0.68209 1.84760 -0.01461 3.12826 -3.07339 0.06947 -3.11124 0.04062 -0.05316 3.09869 0.53678 2.66930 -1.52564 -3.06798 -0.93547 1.15279 -0.36029 1.72556 -2.46446 -3.07143 -0.98557 1.10759 -2.76988 0.40783 -0.12503 3.05269 3.13998 -0.00296 -3.10201 0.00505 -3.13259 0.01116 -1.06402 1.08169 3.11514 1.04468 -3.09279 -1.05935 3.12989 -1.00759 1.02586 -2.46337 0.03384 0.03524 2.53245 -0.05181 2.45495 -2.55541 -0.04865 2.52357 -0.00942 -0.02846 -2.56145 -0.02086 3.13399 3.12210 -0.00624 -0.46768 -2.56500 1.61452 1.59022 -0.50711 -2.61077 -2.52399 1.66187 -0.44179 -2.87002 0.26976 1.28975 -1.85366 -0.80449 2.33528 1.28477 -0.80714 -2.93760 -3.00857 1.18270 -0.94776 -0.90183 -2.99374 1.15899 -3.10610 0.03747 1.07053 -2.06909 -1.00954 2.13403 -0.01717 3.11388 3.11399 -0.03813 -0.02564 3.10673 -3.13008 0.00229 3.09223 -0.04475 -0.06319 3.08301 0.01332 -3.14141 -3.11545 0.01301 -3.07445 0.06214 0.07878 -3.06781 0.20871 -2.91109 -2.94424 0.21915 3.12070 -0.00752 -0.01176 -3.13999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000026 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.918513e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 15 16 16 17 17 17 18 18 20 21 21 22 22 23 23 25 26 28 28 28 25 24 9 28 27 27 11 14 18 16 17 20 14 20 19 22 29 30 31 12 13 32 13 33 34 35 36 21 16 19 22 37 38 39 19 40 41 23 42 25 24 26 43 44 24 27 26 45 46 47 48 1.36 1.2441 1.3993 1.4307 1.265 1.2557 1.4528 1.3903 1.3688 1.4726 1.4656 1.3748 1.342 1.3376 1.276 1.5122 1.024 1.0246 1.0245 1.5041 1.5051 1.0864 1.5087 1.085 1.085 1.0847 1.085 1.4073 1.5428 1.5192 1.5347 1.094 1.0883 1.0981 1.5036 1.0995 1.094 1.3693 1.082 1.4248 1.4805 1.4069 1.091 1.0897 1.4614 1.5443 1.3671 1.0842 1.0946 1.091 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 9 11 11 14 16 16 17 14 3 22 22 22 29 29 30 6 6 6 12 13 11 11 13 13 33 11 11 12 12 35 6 6 8 16 16 16 19 19 22 7 7 7 15 15 38 7 7 7 19 19 40 6 6 23 9 9 15 7 7 8 14 14 24 10 10 10 15 15 43 18 18 24 2 2 21 1 1 20 21 21 25 4 4 5 3 3 3 46 46 47 3 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 28 14 18 18 17 20 20 20 19 29 30 31 30 31 31 12 13 32 32 32 33 34 33 34 34 35 36 35 36 36 8 21 21 19 22 37 22 37 37 15 38 39 38 39 39 19 40 41 40 41 41 23 42 42 15 17 17 8 25 25 24 26 26 15 43 44 43 44 44 24 27 27 21 23 23 20 26 26 25 45 45 5 23 23 46 47 48 47 48 48 109.3944 120.1116 120.9353 118.7794 110.7704 125.0434 118.7659 119.7847 110.9435 112.4959 111.6351 110.8598 107.3938 106.9539 107.2231 119.9582 119.6191 113.0675 116.946 117.4548 117.4982 117.0788 119.3972 117.0863 114.9122 118.5035 117.0046 117.2366 119.1817 114.4402 117.4073 118.5119 124.0807 102.375 114.478 111.1111 109.1049 110.3676 109.2013 104.024 110.5066 111.4069 113.5237 109.7516 107.6679 103.1329 112.5681 111.526 110.8406 112.1628 106.7245 126.4632 115.8612 117.6731 121.117 128.0705 110.8124 116.582 123.7893 119.5967 123.5333 115.9695 120.4928 111.9745 106.7039 106.1845 112.0507 110.3901 109.2949 118.6381 115.8856 125.4732 119.4971 126.6129 113.8893 120.2742 119.2067 120.517 120.0468 119.1306 120.8182 126.9899 115.4065 117.59 111.0466 105.3919 111.0055 109.8197 109.659 109.8397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 9 9 9 14 14 14 18 18 18 11 11 18 18 11 11 14 14 17 17 17 20 20 20 16 16 16 20 20 20 16 16 17 17 20 20 14 14 3 3 29 29 29 30 30 30 31 31 31 6 6 32 32 6 6 32 32 33 33 34 34 6 6 8 8 19 19 19 22 22 22 37 37 37 16 16 22 22 37 37 16 16 16 19 19 19 37 37 37 7 7 40 40 41 41 6 6 42 42 7 7 8 8 14 14 26 26 14 14 24 24 18 18 27 27 18 18 24 24 1 1 20 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 9 28 28 28 11 11 11 11 11 11 14 14 14 14 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 14 14 20 20 19 19 22 22 22 22 22 22 22 22 22 12 12 12 12 13 13 13 13 13 13 13 13 21 21 21 21 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 24 24 24 24 27 27 27 27 26 26 26 19 46 47 48 12 13 32 12 13 32 8 21 8 21 23 42 23 42 15 38 39 15 38 39 19 40 41 19 40 41 8 25 8 25 6 21 7 25 15 17 15 43 44 15 43 44 15 43 44 33 34 33 34 35 36 35 36 35 36 35 36 24 26 24 26 7 38 39 7 38 39 7 38 39 9 17 9 17 9 17 10 43 44 10 43 44 10 43 44 9 15 9 15 9 15 24 27 24 27 1 26 1 26 2 23 2 23 25 45 25 45 2 21 2 21 4 5 4 5 21 45 21 -178.7694 61.5191 -179.616 -60.7489 75.1911 145.7678 -69.2921 -109.6573 -39.0806 105.8595 -0.837 179.2358 -176.0925 3.9804 -178.2607 2.3272 -3.0457 177.5421 30.7551 152.9393 -87.4127 -175.7824 -53.5982 66.0498 -20.6432 98.8675 -141.2033 -175.9799 -56.4691 63.46 -158.7028 23.3669 -7.1636 174.9061 179.9078 -0.1695 -177.7322 0.2896 -179.484 0.6397 -60.9638 61.9764 178.4842 59.8559 -177.2039 -60.6961 179.3292 -57.7306 58.7772 -141.1404 1.9388 2.0193 145.0985 -2.9683 140.6584 -146.4143 -2.7876 144.5899 -0.5396 -1.6307 -146.7602 -1.1951 179.5643 178.883 -0.3576 -26.7959 -146.9636 92.5055 91.1128 -29.0549 -149.5858 -144.6141 95.2182 -25.3127 -164.4399 15.4559 73.897 -106.2072 -46.094 133.8018 73.6118 -46.246 -168.3121 -172.3785 67.7638 -54.3024 -51.6709 -171.5286 66.4052 -177.9664 2.1469 61.3368 -118.5499 -57.8424 122.2709 -0.9841 178.4124 178.4187 -2.1849 -1.4692 178.0023 -179.3404 0.1311 177.1718 -2.5639 -3.6206 176.6438 0.7634 -179.9894 -178.5019 0.7453 -176.1529 3.5605 4.5139 -175.7728 11.9587 -166.7924 -168.6918 12.5571 178.8032 -0.4311 -0.6738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2221031999997 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-0.60493 -0.60274 -0.58899 -0.56727 -0.55757 -0.54987 -0.53989 -0.53023 -0.51977 -0.51133 -0.50041 -0.49674 -0.48647 -0.48287 -0.47268 -0.46918 -0.46294 -0.45445 -0.45249 -0.44823 -0.43645 -0.42893 -0.42277 -0.41743 -0.41091 -0.40715 -0.39902 -0.39583 -0.38410 -0.38237 -0.38082 -0.37834 -0.37032 -0.36822 -0.36497 -0.36095 -0.35635 -0.34950 -0.30816 -0.30691 -0.29636 -0.28996 -0.27993 -0.27840 -0.25636 -0.23412 -0.22203 -0.21005 -0.20588 -0.20055 -0.18886 -0.04489 -0.02586 -0.01038 0.00997 0.02033 0.06969 0.07394 0.08165 0.08820 0.09152 0.09579 0.10080 0.10805 0.11662 0.12150 0.12520 0.12744 0.13155 0.13885 0.14356 0.14550 0.14772 0.15516 0.16293 0.16586 0.17090 0.17694 0.18130 0.18631 0.18788 0.19644 0.20169 0.20584 0.21530 0.22685 0.23120 0.23608 0.24460 0.24640 0.25167 0.25977 0.27830 0.28620 0.29838 0.30548 0.31632 0.33101 0.34651 0.35746 0.36539 0.37918 0.38326 0.40693 0.42417 0.44194 0.45647 0.47105 0.47781 0.48463 0.49242 0.49381 0.49901 0.50385 0.50796 0.51527 0.52100 0.52953 0.53172 0.54248 0.55098 0.55525 0.55640 0.56145 0.56978 0.57122 0.57562 0.58373 0.58525 0.59229 0.60061 0.60594 0.61523 0.61893 0.63098 0.63351 0.63522 0.64484 0.65050 0.65313 0.66339 0.66644 0.67367 0.67703 0.68769 0.68940 0.70159 0.70931 0.71348 0.73174 0.73252 0.74075 0.75042 0.75553 0.76079 0.77336 0.77606 0.77942 0.78734 0.79685 0.79978 0.80348 0.80851 0.81794 0.82019 0.82470 0.83446 0.83743 0.84255 0.84669 0.84856 0.85181 0.85682 0.86276 0.87005 0.88056 0.88349 0.88670 0.88997 0.89984 0.90483 0.91035 0.91175 0.91883 0.92678 0.93356 0.93517 0.95150 0.95766 0.96448 0.97252 1.00372 1.01029 1.01144 1.01628 1.02302 1.03104 1.03820 1.04732 1.06449 1.06998 1.07873 1.08467 1.10584 1.11955 1.13558 1.15839 1.16910 1.17897 1.18706 1.19060 1.21647 1.22908 1.23896 1.24693 1.25184 1.26002 1.27236 1.27854 1.29210 1.29919 1.30538 1.31567 1.32874 1.34156 1.35242 1.35535 1.36974 1.37581 1.38793 1.40476 1.40697 1.41263 1.42125 1.43057 1.43938 1.45404 1.46390 1.48526 1.50540 1.51035 1.51744 1.52906 1.53554 1.54497 1.56139 1.56825 1.58830 1.59887 1.60532 1.61280 1.62138 1.63354 1.66162 1.68047 1.68485 1.69035 1.69292 1.71441 1.71754 1.72572 1.73299 1.73942 1.74351 1.75350 1.76134 1.77287 1.77802 1.78499 1.78593 1.79040 1.79847 1.81634 1.82250 1.82513 1.82911 1.83797 1.84473 1.84998 1.85738 1.86159 1.87088 1.88005 1.88483 1.89028 1.89672 1.89981 1.91547 1.92181 1.92930 1.93986 1.94247 1.95727 1.96418 1.97125 1.97734 1.97973 1.99229 1.99420 2.01102 2.01387 2.02344 2.02542 2.03143 2.03543 2.05402 2.06178 2.06882 2.07145 2.07694 2.08340 2.09683 2.10037 2.11247 2.11357 2.12208 2.12462 2.13209 2.13577 2.13919 2.14499 2.16205 2.17625 2.17943 2.18086 2.19408 2.21291 2.22065 2.23094 2.24000 2.24303 2.25577 2.28130 2.28588 2.29310 2.30192 2.30788 2.31428 2.31908 2.33132 2.34674 2.36222 2.37664 2.38064 2.38928 2.39593 2.39710 2.40335 2.41941 2.43429 2.45843 2.46002 2.46956 2.47950 2.48809 2.49974 2.50598 2.51899 2.52965 2.54087 2.54454 2.55482 2.56024 2.57547 2.57750 2.58076 2.58885 2.59586 2.60379 2.61233 2.62436 2.63438 2.65204 2.65812 2.66409 2.68353 2.69698 2.69979 2.70947 2.71405 2.72079 2.72688 2.72960 2.73734 2.75331 2.75567 2.76155 2.76879 2.78045 2.78875 2.80131 2.80931 2.83168 2.83897 2.84237 2.84306 2.85030 2.86635 2.87697 2.89215 2.90464 2.91420 2.92218 2.92546 2.93997 2.95645 2.96700 2.97710 2.99948 3.02317 3.04213 3.05859 3.07544 3.08874 3.12378 3.13900 3.15518 3.17639 3.20871 3.23578 3.24948 3.25232 3.26895 3.28024 3.29128 3.31762 3.32642 3.34137 3.36111 3.37365 3.38806 3.39826 3.40467 3.43068 3.45272 3.48450 3.48664 3.50338 3.58293 3.61799 3.66305 3.83976 3.90728 4.00479 4.04463 4.06179 4.08962 4.12439 4.13204 4.22157 4.25773 4.27836 4.30691 4.33458 4.40483 4.41234 4.45306 4.46002 4.48915 4.54823 4.57335 4.59314 4.61643 4.63685 4.65614 4.72471 4.73450 4.90299 5.69699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.302884 -0.598524 -0.401497 -0.669404 -0.649831 -0.529656 -0.555580 -0.638893 -0.239597 -0.527196 0.059469 -0.213179 -0.253155 0.490072 -0.147180 -0.045846 -0.006824 0.101602 0.271031 0.504936 0.007819 -0.100081 -0.093616 0.341810 0.312492 -0.146897 0.474388 -0.062725 0.380016 0.383873 0.389419 0.138158 0.128823 0.131124 0.137479 0.134253 0.166635 0.139823 0.148202 0.152195 0.158536 0.133612 0.195541 0.198381 0.125355 0.122343 0.132998 0.122180 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.1858 -42.1001 -41.5638 60.4025 -78.8694 -625.7191 -309.1628 -42.5295 -96.8614 -318.8224 259.0477 -287.8020 28.7543 -42.5295 -96.8614 -318.8224 -422.0585 -6692.0660 -2396.5866 -941.4435 -759.6720 -762.3290 -335.3670 -2430.4494 -3306.6690 -497.2514 -4072.8204 -70992.4769 -18273.5057 -3556.8839 -2667.3412 -10235.1051 -35667.5033 -2540.9057 -19160.6930 -7312.0488 -2879.1135 -23540.2048 -4298.4735 -4260.9253 -2929.2036 0 -1372.3956539 4.093E-9 4.0E-6 192.5956076,-213.9737437,21.3781361,-31.6196673,-72.0140961,-237.036635 C01 [X(C18H20F1N5O4)] 4.7942752 -16.5634375 -16.3524508 0.000003067 -0.000005934 0.000005752 0.000003066 -0.000002182 0.000001658 -0.000003199 0.000002266 -0.000001724 0.000000301 0.000005091 -0.000005619 0.000003363 0.000001629 -0.000002612 -0.000000449 0.000003027 -0.000003153 0.000000600 -0.000002074 0.000001976 0.000000137 0.000000283 -0.000000370 -0.000002051 -0.000000102 0.000000501 0.000005184 -0.000006709 0.000006138 -0.000001650 0.000004853 -0.000004940 -0.000005077 0.000005141 -0.000004267 -0.000004268 0.000006827 -0.000006559 0.000000478 0.000000765 -0.000000871 0.000000454 -0.000003738 0.000004002 0.000000387 -0.000004378 0.000004729 -0.000000877 -0.000000161 0.000000367 0.000000107 0.000003468 -0.000003881 -0.000001147 -0.000001195 0.000001589 0.000000998 -0.000001822 0.000001963 0.000001686 -0.000001084 0.000000666 0.000003818 -0.000004162 0.000003643 0.000001291 0.000001957 -0.000002411 0.000002068 -0.000000457 0.000000160 0.000002156 -0.000003742 0.000003504 0.000002531 -0.000003280 0.000003011 0.000001920 0.000003051 -0.000003738 -0.000004434 0.000003383 -0.000002653 0.000005413 -0.000007644 0.000007078 0.000003613 -0.000007519 0.000007346 0.000007495 -0.000006961 0.000005887 0.000000329 0.000005232 -0.000005779 -0.000005522 0.000005553 -0.000004799 -0.000006692 0.000003807 -0.000002683 -0.000005288 0.000006845 -0.000006246 -0.000003998 0.000008581 -0.000008416 -0.000001330 -0.000004704 0.000005442 0.000002356 -0.000005721 0.000005686 -0.000002053 -0.000004911 0.000005849 -0.000003442 0.000000600 0.000000158 0.000000546 0.000001275 -0.000001535 -0.000000538 0.000005328 -0.000005687 0.000005695 -0.000003456 0.000002474 0.000003747 -0.000003391 0.000002826 0.000003451 -0.000004691 0.000004337 -0.000006573 0.000002646 -0.000001376 -0.000005232 0.000005200 -0.000004486 -0.000002441 0.000003212 -0.000002936 369.2221031999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;7;8;9;10;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0055,4.7228,1.2612;3.5401,8.2569,4.5107;-.0287,.0312,.3379;-.2878,8.8103,6.457;1.5739,9.9332,5.8554;.3751,5.6544,3.998;2.7151,3.0054,.9926;1.6228,4.3555,2.5122;1.2275,.011,-.2781;4.5948,1.7545,-2.5891;-.7485,4.7505,3.8221;-.7306,3.3945,4.4728;-1.6628,4.4654,4.9833;1.5635,5.4317,3.3117;3.3279,1.2326,-.4675;3.9024,2.2834,.5052;1.5465,2.1217,1.0252;.255,6.7867,4.7577;1.925,1.0195,.0751;2.7427,4.097,1.8281;2.6248,6.3377,3.4946;3.2366,1.6995,-1.9266;1.2245,7.7298,4.9715;2.5381,7.5347,4.3615;3.8646,4.9652,1.9606;3.8049,6.0561,2.7822;.8117,8.9353,5.844;-.7706,-1.1263,-.0578;5.2306,2.4098,-2.1255;5.0505,.8368,-2.5934;4.513,2.0571,-3.5645;-1.1981,4.8171,2.8354;-1.1352,2.5619,3.9068;.1295,3.1535,5.0887;-1.4304,4.9081,5.946;-2.7235,4.3899,4.7682;3.899,.3005,-.423;4.602,2.9727,.0363;4.4302,1.7799,1.326;1.3482,1.7212,2.0298;.6388,2.6447,.71;-.7034,6.9335,5.2379;2.8059,2.6983,-2.0109;2.641,.9999,-2.5125;4.6552,6.7209,2.8856;-.2645,-2.0443,.2572;-1.7325,-1.0413,.45;-.9229,-1.1431,-1.1416; Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 0 0 0 0 0 0 0 369.2221031999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;7;8;9;10;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0055,4.7228,1.2612;3.5401,8.2569,4.5107;-.0287,.0312,.3379;-.2878,8.8103,6.457;1.5739,9.9332,5.8554;.3751,5.6544,3.998;2.7151,3.0054,.9926;1.6228,4.3555,2.5122;1.2275,.011,-.2781;4.5948,1.7545,-2.5891;-.7485,4.7505,3.8221;-.7306,3.3945,4.4728;-1.6628,4.4654,4.9833;1.5635,5.4317,3.3117;3.3279,1.2326,-.4675;3.9024,2.2834,.5052;1.5465,2.1217,1.0252;.255,6.7867,4.7577;1.925,1.0195,.0751;2.7427,4.097,1.8281;2.6248,6.3377,3.4946;3.2366,1.6995,-1.9266;1.2245,7.7298,4.9715;2.5381,7.5347,4.3615;3.8646,4.9652,1.9606;3.8049,6.0561,2.7822;.8117,8.9353,5.844;-.7706,-1.1263,-.0578;5.2306,2.4098,-2.1255;5.0505,.8368,-2.5934;4.513,2.0571,-3.5645;-1.1981,4.8171,2.8354;-1.1352,2.5619,3.9068;.1295,3.1535,5.0887;-1.4304,4.9081,5.946;-2.7235,4.3899,4.7682;3.899,.3005,-.423;4.602,2.9727,.0363;4.4302,1.7799,1.326;1.3482,1.7212,2.0298;.6388,2.6447,.71;-.7034,6.9335,5.2379;2.8059,2.6983,-2.0109;2.641,.9999,-2.5125;4.6552,6.7209,2.8856;-.2645,-2.0443,.2572;-1.7325,-1.0413,.45;-.9229,-1.1431,-1.1416; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 15 16 16 17 17 17 18 18 20 21 21 22 22 23 23 25 26 28 28 28 25 24 9 28 27 27 11 14 18 16 17 20 14 20 19 22 29 30 31 12 13 32 13 33 34 35 36 21 16 19 22 37 38 39 19 40 41 23 42 25 24 26 43 44 24 27 26 45 46 47 48 1.36 1.2441 1.3993 1.4307 1.265 1.2557 1.4528 1.3903 1.3688 1.4726 1.4656 1.3748 1.342 1.3376 1.276 1.5122 1.024 1.0246 1.0245 1.5041 1.5051 1.0864 1.5087 1.085 1.085 1.0847 1.085 1.4073 1.5428 1.5192 1.5347 1.094 1.0883 1.0981 1.5036 1.0995 1.094 1.3693 1.082 1.4248 1.4805 1.4069 1.091 1.0897 1.4614 1.5443 1.3671 1.0842 1.0946 1.091 1.0945 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 9 11 11 14 16 16 17 14 3 22 22 22 29 29 30 6 6 6 12 13 11 11 13 13 33 11 11 12 12 35 6 6 8 16 16 16 19 19 22 7 7 7 15 15 38 7 7 7 19 19 40 6 6 23 9 9 15 7 7 8 14 14 24 10 10 10 15 15 43 18 18 24 2 2 21 1 1 20 21 21 25 4 4 5 3 3 3 46 46 47 3 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 28 14 18 18 17 20 20 20 19 29 30 31 30 31 31 12 13 32 32 32 33 34 33 34 34 35 36 35 36 36 8 21 21 19 22 37 22 37 37 15 38 39 38 39 39 19 40 41 40 41 41 23 42 42 15 17 17 8 25 25 24 26 26 15 43 44 43 44 44 24 27 27 21 23 23 20 26 26 25 45 45 5 23 23 46 47 48 47 48 48 109.3944 120.1116 120.9353 118.7794 110.7704 125.0434 118.7659 119.7847 110.9435 112.4959 111.6351 110.8598 107.3938 106.9539 107.2231 119.9582 119.6191 113.0675 116.946 117.4548 117.4982 117.0788 119.3972 117.0863 114.9122 118.5035 117.0046 117.2366 119.1817 114.4402 117.4073 118.5119 124.0807 102.375 114.478 111.1111 109.1049 110.3676 109.2013 104.024 110.5066 111.4069 113.5237 109.7516 107.6679 103.1329 112.5681 111.526 110.8406 112.1628 106.7245 126.4632 115.8612 117.6731 121.117 128.0705 110.8124 116.582 123.7893 119.5967 123.5333 115.9695 120.4928 111.9745 106.7039 106.1845 112.0507 110.3901 109.2949 118.6381 115.8856 125.4732 119.4971 126.6129 113.8893 120.2742 119.2067 120.517 120.0468 119.1306 120.8182 126.9899 115.4065 117.59 111.0466 105.3919 111.0055 109.8197 109.659 109.8397 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 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 28 9 9 9 14 14 14 18 18 18 11 11 18 18 11 11 14 14 17 17 17 20 20 20 16 16 16 20 20 20 16 16 17 17 20 20 14 14 3 3 29 29 29 30 30 30 31 31 31 6 6 32 32 6 6 32 32 33 33 34 34 6 6 8 8 19 19 19 22 22 22 37 37 37 16 16 22 22 37 37 16 16 16 19 19 19 37 37 37 7 7 40 40 41 41 6 6 42 42 7 7 8 8 14 14 26 26 14 14 24 24 18 18 27 27 18 18 24 24 1 1 20 20 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 9 28 28 28 11 11 11 11 11 11 14 14 14 14 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 14 14 20 20 19 19 22 22 22 22 22 22 22 22 22 12 12 12 12 13 13 13 13 13 13 13 13 21 21 21 21 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 24 24 24 24 27 27 27 27 26 26 26 26 19 46 47 48 12 13 32 12 13 32 8 21 8 21 23 42 23 42 15 38 39 15 38 39 19 40 41 19 40 41 8 25 8 25 6 21 7 25 15 17 15 43 44 15 43 44 15 43 44 33 34 33 34 35 36 35 36 35 36 35 36 24 26 24 26 7 38 39 7 38 39 7 38 39 9 17 9 17 9 17 10 43 44 10 43 44 10 43 44 9 15 9 15 9 15 24 27 24 27 1 26 1 26 2 23 2 23 25 45 25 45 2 21 2 21 4 5 4 5 21 45 21 45 -178.7694 61.5191 -179.616 -60.7489 75.1911 145.7678 -69.2921 -109.6573 -39.0806 105.8595 -0.837 179.2358 -176.0925 3.9804 -178.2607 2.3272 -3.0457 177.5421 30.7551 152.9393 -87.4127 -175.7824 -53.5982 66.0498 -20.6432 98.8675 -141.2033 -175.9799 -56.4691 63.46 -158.7028 23.3669 -7.1636 174.9061 179.9078 -0.1695 -177.7322 0.2896 -179.484 0.6397 -60.9638 61.9764 178.4842 59.8559 -177.2039 -60.6961 179.3292 -57.7306 58.7772 -141.1404 1.9388 2.0193 145.0985 -2.9683 140.6584 -146.4143 -2.7876 144.5899 -0.5396 -1.6307 -146.7602 -1.1951 179.5643 178.883 -0.3576 -26.7959 -146.9636 92.5055 91.1128 -29.0549 -149.5858 -144.6141 95.2182 -25.3127 -164.4399 15.4559 73.897 -106.2072 -46.094 133.8018 73.6118 -46.246 -168.3121 -172.3785 67.7638 -54.3024 -51.6709 -171.5286 66.4052 -177.9664 2.1469 61.3368 -118.5499 -57.8424 122.2709 -0.9841 178.4124 178.4187 -2.1849 -1.4692 178.0023 -179.3404 0.1311 177.1718 -2.5639 -3.6206 176.6438 0.7634 -179.9894 -178.5019 0.7453 -176.1529 3.5605 4.5139 -175.7728 11.9587 -166.7924 -168.6918 12.5571 178.8032 -0.4311 -0.6738 -179.9082 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 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. 0.00154 0.00169 0.00191 0.00265 0.00317 0.00334 0.00431 0.00569 0.00791 0.00812 0.01090 0.01173 0.01246 0.01391 0.01439 0.01562 0.01563 0.01719 0.01897 0.01994 0.02056 0.02442 0.02531 0.02593 0.02685 0.02925 0.03214 0.03244 0.03445 0.03556 0.03651 0.03904 0.04018 0.04208 0.04499 0.04516 0.04956 0.04998 0.05086 0.05184 0.05543 0.05614 0.05913 0.06107 0.06264 0.07336 0.07422 0.07568 0.07699 0.08414 0.08545 0.08598 0.08844 0.09532 0.10007 0.11235 0.11432 0.11889 0.12758 0.13066 0.13386 0.14812 0.15959 0.15999 0.16017 0.17071 0.17292 0.17603 0.17774 0.18317 0.18501 0.18581 0.19437 0.19991 0.20349 0.20722 0.20887 0.21136 0.21667 0.21888 0.22007 0.22859 0.23439 0.24251 0.24405 0.24698 0.25231 0.26473 0.26616 0.27330 0.27468 0.27948 0.28115 0.29758 0.30088 0.30688 0.31534 0.31942 0.32751 0.33119 0.33566 0.33892 0.34006 0.34077 0.34729 0.34729 0.35035 0.35345 0.35536 0.35762 0.35868 0.35980 0.36075 0.36289 0.36335 0.36867 0.36894 0.37318 0.38126 0.38730 0.40446 0.40615 0.41953 0.43389 0.43430 0.43439 0.43917 0.44850 0.47098 0.48247 0.51431 0.54091 0.57166 0.57539 0.60941 0.73285 0.73789 0.75302 Angle between quadratic step and forces= 77.57 degrees. 1 2 0.00001007 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.57003 2.35096 2.64428 2.70354 2.39052 2.37294 2.74539 2.62735 2.58663 2.78289 2.76950 2.59808 2.53595 2.52767 2.41138 2.85762 1.93507 1.93617 1.93604 2.84235 2.84430 2.05292 2.85108 2.05039 2.05026 2.04988 2.05030 2.65947 2.91555 2.87080 2.90023 2.06745 2.05655 2.07503 2.84148 2.07766 2.06733 2.58764 2.04470 2.69242 2.79779 2.65858 2.06163 2.05929 2.76168 2.91833 2.58336 2.04894 2.06840 2.06178 2.06834 1.90929 2.09634 2.11072 2.07309 1.93331 2.18242 2.07286 2.09064 1.93633 1.96342 1.94840 1.93487 1.87438 1.86670 1.87140 2.09366 2.08775 1.97340 2.04109 2.04997 2.05073 2.04341 2.08387 2.04354 2.00560 2.06828 2.04212 2.04616 2.08011 1.99736 2.04914 2.06842 2.16562 1.78678 1.99802 1.93926 1.90424 1.92628 1.90592 1.81556 1.92870 1.94442 1.98136 1.91553 1.87916 1.80001 1.96468 1.94650 1.93453 1.95761 1.86269 2.20720 2.02216 2.05378 2.11389 2.23525 1.93404 2.03474 2.16053 2.08736 2.15606 2.02405 2.10300 1.95432 1.86233 1.85327 1.95565 1.92667 1.90756 2.07063 2.02259 2.18992 2.08562 2.20981 1.98774 2.09918 2.08055 2.10342 2.09521 2.07922 2.10868 2.21639 2.01422 2.05233 1.93813 1.83944 1.93741 1.91672 1.91391 1.91706 -3.12011 1.07371 -3.13489 -1.06027 1.31233 2.54413 -1.20938 -1.91388 -0.68209 1.84760 -0.01461 3.12826 -3.07339 0.06947 -3.11124 0.04062 -0.05316 3.09869 0.53678 2.66929 -1.52564 -3.06798 -0.93546 1.15279 -0.36029 1.72556 -2.46446 -3.07143 -0.98557 1.10759 -2.76989 0.40783 -0.12503 3.05269 3.13998 -0.00296 -3.10201 0.00505 -3.13259 0.01116 -1.06402 1.08169 3.11514 1.04468 -3.09279 -1.05935 3.12989 -1.00759 1.02586 -2.46337 0.03384 0.03524 2.53245 -0.05181 2.45495 -2.55541 -0.04865 2.52357 -0.00942 -0.02846 -2.56145 -0.02086 3.13399 3.12210 -0.00624 -0.46768 -2.56500 1.61453 1.59022 -0.50710 -2.61076 -2.52399 1.66187 -0.44179 -2.87002 0.26976 1.28975 -1.85366 -0.80449 2.33528 1.28477 -0.80714 -2.93760 -3.00857 1.18270 -0.94776 -0.90183 -2.99374 1.15899 -3.10610 0.03747 1.07053 -2.06909 -1.00954 2.13403 -0.01718 3.11388 3.11399 -0.03813 -0.02564 3.10673 -3.13008 0.00229 3.09223 -0.04475 -0.06319 3.08302 0.01332 -3.14141 -3.11545 0.01301 -3.07445 0.06214 0.07878 -3.06781 0.20872 -2.91108 -2.94423 0.21916 3.12071 -0.00752 -0.01176 -3.13999 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 -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 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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-0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -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 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.57003 2.35096 2.64428 2.70354 2.39052 2.37294 2.74539 2.62735 2.58663 2.78289 2.76950 2.59808 2.53595 2.52767 2.41138 2.85762 1.93507 1.93617 1.93604 2.84235 2.84430 2.05292 2.85108 2.05039 2.05026 2.04988 2.05030 2.65947 2.91555 2.87080 2.90023 2.06745 2.05655 2.07503 2.84148 2.07766 2.06733 2.58764 2.04470 2.69242 2.79779 2.65858 2.06163 2.05929 2.76168 2.91833 2.58336 2.04894 2.06840 2.06178 2.06834 1.90929 2.09634 2.11072 2.07309 1.93331 2.18242 2.07286 2.09064 1.93633 1.96342 1.94840 1.93487 1.87438 1.86670 1.87140 2.09366 2.08775 1.97340 2.04109 2.04997 2.05073 2.04341 2.08387 2.04354 2.00560 2.06828 2.04212 2.04616 2.08011 1.99736 2.04914 2.06842 2.16562 1.78678 1.99802 1.93926 1.90424 1.92628 1.90592 1.81556 1.92870 1.94442 1.98136 1.91553 1.87916 1.80001 1.96468 1.94650 1.93453 1.95761 1.86269 2.20720 2.02216 2.05378 2.11389 2.23525 1.93404 2.03474 2.16053 2.08736 2.15606 2.02405 2.10300 1.95432 1.86233 1.85327 1.95565 1.92667 1.90756 2.07063 2.02259 2.18992 2.08562 2.20981 1.98774 2.09918 2.08055 2.10342 2.09521 2.07922 2.10868 2.21639 2.01422 2.05233 1.93813 1.83944 1.93741 1.91672 1.91391 1.91706 -3.12012 1.07371 -3.13489 -1.06027 1.31233 2.54413 -1.20937 -1.91388 -0.68208 1.84760 -0.01461 3.12826 -3.07339 0.06947 -3.11124 0.04062 -0.05316 3.09869 0.53679 2.66930 -1.52563 -3.06799 -0.93547 1.15278 -0.36030 1.72555 -2.46447 -3.07142 -0.98557 1.10759 -2.76987 0.40785 -0.12503 3.05269 3.13998 -0.00296 -3.10201 0.00505 -3.13259 0.01116 -1.06402 1.08169 3.11514 1.04468 -3.09279 -1.05935 3.12989 -1.00759 1.02586 -2.46337 0.03384 0.03524 2.53245 -0.05181 2.45495 -2.55541 -0.04865 2.52357 -0.00942 -0.02846 -2.56145 -0.02086 3.13399 3.12210 -0.00624 -0.46768 -2.56500 1.61452 1.59021 -0.50711 -2.61077 -2.52400 1.66187 -0.44179 -2.87002 0.26975 1.28974 -1.85367 -0.80450 2.33528 1.28477 -0.80714 -2.93760 -3.00857 1.18270 -0.94776 -0.90183 -2.99374 1.15899 -3.10609 0.03748 1.07054 -2.06908 -1.00953 2.13404 -0.01718 3.11388 3.11399 -0.03813 -0.02564 3.10673 -3.13008 0.00229 3.09223 -0.04475 -0.06319 3.08301 0.01332 -3.14141 -3.11545 0.01301 -3.07445 0.06214 0.07878 -3.06781 0.20872 -2.91108 -2.94423 0.21916 3.12070 -0.00752 -0.01176 -3.13999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000036 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.113161e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 15 16 16 17 17 17 18 18 20 21 21 22 22 23 23 25 26 28 28 28 25 24 9 28 27 27 11 14 18 16 17 20 14 20 19 22 29 30 31 12 13 32 13 33 34 35 36 21 16 19 22 37 38 39 19 40 41 23 42 25 24 26 43 44 24 27 26 45 46 47 48 1.36 1.2441 1.3993 1.4307 1.265 1.2557 1.4528 1.3903 1.3688 1.4726 1.4656 1.3748 1.342 1.3376 1.276 1.5122 1.024 1.0246 1.0245 1.5041 1.5051 1.0864 1.5087 1.085 1.085 1.0847 1.085 1.4073 1.5428 1.5192 1.5347 1.094 1.0883 1.0981 1.5036 1.0995 1.094 1.3693 1.082 1.4248 1.4805 1.4069 1.091 1.0897 1.4614 1.5443 1.3671 1.0842 1.0946 1.091 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 9 11 11 14 16 16 17 14 3 22 22 22 29 29 30 6 6 6 12 13 11 11 13 13 33 11 11 12 12 35 6 6 8 16 16 16 19 19 22 7 7 7 15 15 38 7 7 7 19 19 40 6 6 23 9 9 15 7 7 8 14 14 24 10 10 10 15 15 43 18 18 24 2 2 21 1 1 20 21 21 25 4 4 5 3 3 3 46 46 47 3 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 28 14 18 18 17 20 20 20 19 29 30 31 30 31 31 12 13 32 32 32 33 34 33 34 34 35 36 35 36 36 8 21 21 19 22 37 22 37 37 15 38 39 38 39 39 19 40 41 40 41 41 23 42 42 15 17 17 8 25 25 24 26 26 15 43 44 43 44 44 24 27 27 21 23 23 20 26 26 25 45 45 5 23 23 46 47 48 47 48 48 109.3944 120.1116 120.9353 118.7794 110.7704 125.0434 118.7659 119.7847 110.9435 112.4959 111.6351 110.8598 107.3938 106.9539 107.2231 119.9582 119.6191 113.0675 116.946 117.4548 117.4982 117.0788 119.3972 117.0863 114.9122 118.5035 117.0046 117.2366 119.1817 114.4402 117.4073 118.5119 124.0807 102.375 114.478 111.1111 109.1049 110.3676 109.2013 104.024 110.5066 111.4069 113.5237 109.7516 107.6679 103.1329 112.5681 111.526 110.8406 112.1628 106.7245 126.4632 115.8612 117.6731 121.117 128.0705 110.8124 116.582 123.7893 119.5967 123.5333 115.9695 120.4928 111.9745 106.7039 106.1845 112.0507 110.3901 109.2949 118.6381 115.8856 125.4732 119.4971 126.6129 113.8893 120.2742 119.2067 120.517 120.0468 119.1306 120.8182 126.9899 115.4065 117.59 111.0466 105.3919 111.0055 109.8197 109.659 109.8397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 9 9 9 14 14 14 18 18 18 11 11 18 18 11 11 14 14 17 17 17 20 20 20 16 16 16 20 20 20 16 16 17 17 20 20 14 14 3 3 29 29 29 30 30 30 31 31 31 6 6 32 32 6 6 32 32 33 33 34 34 6 6 8 8 19 19 19 22 22 22 37 37 37 16 16 22 22 37 37 16 16 16 19 19 19 37 37 37 7 7 40 40 41 41 6 6 42 42 7 7 8 8 14 14 26 26 14 14 24 24 18 18 27 27 18 18 24 24 1 1 20 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 9 28 28 28 11 11 11 11 11 11 14 14 14 14 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 14 14 20 20 19 19 22 22 22 22 22 22 22 22 22 12 12 12 12 13 13 13 13 13 13 13 13 21 21 21 21 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 24 24 24 24 27 27 27 27 26 26 26 19 46 47 48 12 13 32 12 13 32 8 21 8 21 23 42 23 42 15 38 39 15 38 39 19 40 41 19 40 41 8 25 8 25 6 21 7 25 15 17 15 43 44 15 43 44 15 43 44 33 34 33 34 35 36 35 36 35 36 35 36 24 26 24 26 7 38 39 7 38 39 7 38 39 9 17 9 17 9 17 10 43 44 10 43 44 10 43 44 9 15 9 15 9 15 24 27 24 27 1 26 1 26 2 23 2 23 25 45 25 45 2 21 2 21 4 5 4 5 21 45 21 -178.7694 61.5191 -179.616 -60.7489 75.1911 145.7678 -69.2921 -109.6573 -39.0806 105.8595 -0.837 179.2358 -176.0925 3.9804 -178.2607 2.3272 -3.0457 177.5421 30.7551 152.9393 -87.4127 -175.7824 -53.5982 66.0498 -20.6432 98.8675 -141.2033 -175.9799 -56.4691 63.46 -158.7028 23.3669 -7.1636 174.9061 179.9078 -0.1695 -177.7322 0.2896 -179.484 0.6397 -60.9638 61.9764 178.4842 59.8559 -177.2039 -60.6961 179.3292 -57.7306 58.7772 -141.1404 1.9388 2.0193 145.0985 -2.9683 140.6584 -146.4143 -2.7876 144.5899 -0.5396 -1.6307 -146.7602 -1.1951 179.5643 178.883 -0.3576 -26.7959 -146.9636 92.5055 91.1128 -29.0549 -149.5858 -144.6141 95.2182 -25.3127 -164.4399 15.4559 73.897 -106.2072 -46.094 133.8018 73.6118 -46.246 -168.3121 -172.3785 67.7638 -54.3024 -51.6709 -171.5286 66.4052 -177.9664 2.1469 61.3368 -118.5499 -57.8424 122.2709 -0.9841 178.4124 178.4187 -2.1849 -1.4692 178.0023 -179.3404 0.1311 177.1718 -2.5639 -3.6206 176.6438 0.7634 -179.9894 -178.5019 0.7453 -176.1529 3.5605 4.5139 -175.7728 11.9587 -166.7924 -168.6918 12.5571 178.8032 -0.4311 -0.6738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 48 48 48 1.00e+00 60 F 0.000000 5.019613 0.000000 6.943176 9.889940 0.000000 8.469017 4.329836 10.704406 0.000000 7.747935 2.912748 11.448123 2.255777 0.000000 5.458867 4.129524 6.721630 4.055363 4.816041 0.000000 2.875336 6.374597 4.099205 8.519079 8.540630 4.639562 0.000000 3.625288 4.784401 5.114214 6.249597 6.502994 2.334866 2.307626 0.000000 6.232538 9.812038 1.399292 11.184245 11.670016 7.131660 3.576943 5.178556 0.000000 4.878972 9.685089 5.737130 12.468279 12.137792 8.741055 4.233998 6.451499 4.440664 0.000000 6.298308 5.582258 5.910125 4.861842 6.032228 1.452799 4.800881 2.737748 6.571124 8.867449 0.000000 6.706920 6.471754 5.376041 5.784860 7.069384 2.560343 4.912899 3.210336 6.152547 8.995609 1.504105 0.000000 7.641131 6.455132 6.626616 4.789671 6.413475 2.556857 6.101093 4.112607 7.475174 10.190600 1.505141 1.508727 0.000000 4.068730 3.650481 6.367456 4.973496 5.170417 1.390334 3.548423 1.341968 6.510319 7.584880 2.463806 3.280500 3.759938 0.000000 4.240817 8.612086 3.654964 10.883209 10.897460 6.943499 2.377019 4.640956 2.437160 2.525666 6.884283 6.749197 8.066509 5.918424 0.000000 2.781948 7.201268 4.533706 9.776705 9.621111 6.000509 1.472644 3.676769 3.596213 3.214635 6.222571 6.200166 7.469030 4.822769 1.542843 0.000000 4.334375 7.332387 2.706252 8.809495 9.184228 4.763391 1.465556 2.684593 2.501109 4.742455 4.472164 4.323312 5.608797 4.023010 2.488384 2.418111 0.000000 6.249192 3.607501 8.077875 2.697692 3.583889 1.368784 5.875884 3.581008 8.497980 9.906185 2.455346 3.543986 3.019513 2.374663 8.221486 7.187998 6.112406 0.000000 4.960994 8.640815 2.205176 10.311335 10.629622 6.266943 2.325987 4.142498 1.276047 3.842683 5.925254 5.659788 6.988368 5.484013 1.519160 2.385963 1.503649 7.614244 0.000000 2.415223 5.013720 5.141214 7.268262 7.186561 3.569344 1.374845 1.337586 4.840167 5.331868 4.073387 4.421822 5.431382 2.318042 3.717048 2.526654 2.444859 4.691071 3.634918 0.000000 3.641942 2.356587 7.535122 4.834614 4.427768 2.404498 4.167993 2.428591 7.497555 7.867550 3.742486 4.569285 4.909708 1.407333 6.500335 5.196761 5.003540 2.722665 6.361326 2.795024 0.000000 4.736220 9.194072 4.309721 11.544335 11.450660 7.676673 3.240251 5.418694 3.099198 1.512186 7.631395 7.717820 8.910750 6.645967 1.534736 2.588047 3.427570 8.913458 2.487863 4.482127 7.160806 0.000000 6.091362 2.419117 9.072468 2.379380 2.399572 2.444672 6.354013 4.194349 9.334833 10.209139 3.753731 4.781871 4.358096 2.855017 8.730438 7.535450 6.864977 1.369318 8.336336 5.038247 2.465798 9.380712 0.000000 4.858708 1.244073 8.892769 3.742234 2.985608 2.889015 5.647614 3.790120 8.935935 9.271062 4.341113 5.276238 5.239749 2.544524 7.978711 6.656525 6.435475 2.434948 7.822929 4.275345 1.480529 8.606913 1.461418 0.000000 1.360004 4.176575 6.491179 7.228139 6.715483 4.099145 2.469602 2.387795 6.042373 5.616187 4.979225 5.467593 6.319699 2.708902 4.485058 3.051495 3.786049 4.916379 4.783921 1.424767 2.402930 5.115630 4.866110 3.758545 0.000000 2.352211 2.810883 7.547919 6.151418 5.427056 3.660999 3.700959 2.779613 7.249308 6.926723 4.849714 5.523871 6.104939 2.386173 5.835632 4.407727 4.864907 4.127648 6.019186 2.424233 1.406858 6.440242 3.775239 2.507002 1.367057 0.000000 7.505726 3.111650 10.502696 1.265006 1.255706 3.789774 7.894478 5.721289 10.830376 11.704446 4.902552 5.912641 5.181086 4.387820 10.271217 9.072158 8.377708 2.471103 9.858021 6.577728 3.943970 10.891300 1.544313 2.672094 6.337463 5.159794 0.000000 8.325611 11.291501 1.430653 11.891740 12.758291 7.983789 5.506805 6.510311 2.309615 6.595017 7.042096 6.400461 7.581309 7.733669 4.746537 5.812080 4.134151 9.319710 3.447925 6.571347 8.936439 5.247380 10.378129 10.270923 7.916142 8.977092 11.771626 0.000000 4.107365 9.004762 6.275914 12.044927 11.561459 8.461769 4.050321 6.189563 5.019185 1.023996 8.752356 8.946741 10.113352 7.221006 2.784858 2.949695 4.856260 9.554701 4.207471 4.966574 7.335146 2.126081 9.732384 8.694609 5.009219 6.278101 11.208162 7.265946 0.000000 5.473647 10.383014 5.919485 13.190337 12.892322 9.408276 4.797522 7.085030 4.545099 1.024578 9.492349 9.481279 10.753663 8.254836 2.764727 3.607198 5.198431 10.603592 4.113753 5.958489 8.556128 2.116351 10.926089 9.977225 6.260072 7.595407 12.439580 6.645917 1.650938 0.000000 5.534943 10.227039 6.321407 13.003249 12.625532 9.340996 4.989835 7.110700 5.077517 1.024506 9.460438 9.689276 10.816867 8.207869 3.416991 4.121435 5.465329 10.476529 4.584833 6.031106 8.468729 2.107045 10.763676 9.834941 6.277242 7.534881 12.228212 7.095550 1.646211 1.649540 0.000000 6.400892 6.090063 5.523561 5.467247 6.555737 2.127810 4.689447 2.876605 6.219011 8.506598 1.086359 2.218874 2.225617 2.868962 6.651432 6.153425 4.251387 3.112246 5.638681 4.130754 4.166679 7.215434 4.349216 4.865558 5.139823 5.154341 5.481818 6.624013 8.469559 9.184700 9.010639 0.000000 7.026913 7.392986 4.512825 6.801842 8.091450 3.442844 4.849153 3.573329 5.440862 8.699538 2.224103 1.085018 2.249577 3.984127 6.389062 6.084920 3.960868 4.528356 5.140610 4.660040 5.344561 7.340648 5.780085 6.199131 5.878905 6.154557 6.939993 5.427149 8.771292 9.137356 9.379587 2.497603 0.000000 6.394418 6.165296 5.687146 5.834896 6.974050 2.739407 4.846183 3.211382 6.315359 8.991397 2.219272 1.084953 2.223521 3.225576 6.692570 6.000072 4.425395 3.650383 5.737099 4.283790 4.348177 7.809151 4.706934 5.052247 5.197905 5.220470 5.870663 6.753777 8.866765 9.412656 9.761882 3.099516 1.829241 0.000000 7.962586 6.162790 7.563036 4.098030 5.855295 2.758843 6.733612 4.627970 8.353793 10.913129 2.236162 2.225075 1.084749 4.022074 8.791067 8.057950 6.390589 2.789573 7.800496 5.918631 4.949498 9.698143 3.994988 5.015827 6.627481 6.223747 4.610330 8.537881 10.759167 11.467277 11.571541 3.120573 3.122543 2.499345 0.000000 8.494028 7.365638 6.774091 5.322093 7.097644 3.434172 6.763959 4.897091 7.762186 10.706745 2.219372 2.247152 1.084972 4.646031 8.602367 8.155644 6.114554 3.823149 7.415823 6.213730 5.832726 9.358565 5.175233 6.143294 7.184514 7.024262 5.857909 7.585098 10.710420 11.280678 11.280207 2.499093 2.570348 3.125823 1.824207 0.000000 4.859791 9.368764 4.009809 11.716695 11.730790 7.786365 3.274444 5.499036 2.691054 2.700088 7.708611 7.414507 8.803827 6.762503 1.094045 2.189342 3.308835 9.065780 2.159095 4.562568 7.308781 2.157961 9.562830 8.779355 5.238462 6.588563 11.107032 4.896361 3.020099 2.514843 3.651266 7.549595 7.014534 7.261354 9.497154 9.355731 0.000000 2.173997 7.005076 5.494262 9.960663 9.564508 6.383887 2.115633 4.113156 4.500856 2.894261 6.791288 6.949656 8.120881 5.099767 2.214731 1.088281 3.322424 7.465567 3.314040 2.816265 5.214653 2.708935 7.641622 6.616624 2.866495 4.205163 9.146009 6.758343 2.320649 3.417345 3.716417 6.699068 6.932889 6.750029 8.663725 8.835340 2.800974 0.000000 2.999352 7.272319 4.890462 9.900275 9.754505 6.212600 2.134202 3.990334 3.994961 3.918616 6.471106 6.256554 7.596911 5.049476 2.175118 1.098058 2.919505 7.367326 2.901602 2.910093 5.360606 3.465611 7.679097 6.775911 3.296773 4.560489 9.203640 6.116339 3.598627 4.078667 4.898992 6.571213 6.184360 5.877223 8.091824 8.356915 2.351479 1.765062 0.000000 4.793370 7.326267 2.759457 8.516603 9.062097 4.504547 2.143228 2.692145 2.875062 5.645877 4.096968 3.617979 5.031868 3.931590 3.223990 3.027298 1.099451 5.856238 2.155473 2.762152 5.008699 4.384018 6.691194 6.375703 4.106116 5.039111 8.177953 4.117759 5.728336 5.988580 6.436178 4.088620 3.224453 3.590764 5.763110 5.585695 3.813266 4.015878 3.161932 0.000000 4.867348 7.372908 2.722942 8.479506 8.970550 4.465313 2.126316 2.672697 2.873928 5.227541 4.005524 4.073821 5.183933 3.923201 3.257573 3.290004 1.093982 5.804072 2.167682 2.790308 5.033558 3.820217 6.660474 6.391685 4.165900 5.094727 8.121554 4.098325 5.401904 5.800376 5.798801 3.551122 3.656942 4.437436 6.067928 5.551573 4.172284 4.033452 3.937336 1.760067 0.000000 7.300214 4.504173 8.491549 2.276329 3.816455 2.082389 6.718505 4.414338 9.059561 10.777529 2.602281 3.620812 2.660180 3.332329 9.016777 8.076854 6.779502 1.082008 8.278797 5.616815 3.804092 9.708176 2.102848 3.411313 5.956647 5.208119 2.582660 9.644121 10.483133 11.471951 11.334521 3.239716 4.590096 3.873453 2.265331 3.281917 9.860192 8.419737 8.259353 6.455100 6.379398 0.000000 4.432104 8.600492 4.545923 10.891938 10.758232 7.124237 3.020502 4.960320 3.565864 2.103634 7.132311 7.418233 8.485921 6.111076 2.191532 2.775827 3.337165 8.308789 2.818791 4.086302 6.602184 1.090967 8.750497 8.004428 4.693877 5.936940 10.226301 5.588663 2.444495 2.973622 2.395579 6.633816 7.111257 7.600943 9.281234 8.910266 3.076619 2.737190 3.823148 4.405283 3.478897 9.099294 0.000000 5.804516 10.138968 4.023786 12.248860 12.286749 8.317847 4.039022 6.127426 2.822851 2.095913 8.104567 8.117704 9.312363 7.397567 2.169867 3.513607 3.869401 9.593565 2.684914 5.333211 8.036076 1.089731 10.164130 9.485138 6.101630 7.413168 11.668314 4.710106 2.973870 2.416379 2.393466 7.609844 7.609688 8.290016 10.168430 9.658163 2.537340 3.772806 4.306274 4.777485 4.135116 10.318031 1.778593 0.000000 2.598812 2.498712 8.554634 6.446231 5.350940 4.549048 4.599122 3.863861 8.171969 7.391989 5.827495 6.526170 7.028788 3.376640 6.567065 5.091610 5.854723 4.782268 6.918036 3.414793 2.154059 7.098217 4.139841 2.706008 2.136161 1.084250 5.331819 9.984049 6.635377 8.049735 7.960843 6.155249 7.201965 6.169391 7.048811 7.963827 7.262204 4.708580 5.186192 6.055156 6.122106 5.855990 6.601301 8.119558 0.000000 8.635645 11.776288 2.090344 12.500449 13.348320 8.583288 5.909163 7.043038 2.595471 6.792983 7.688412 6.897028 8.165004 8.280220 4.916062 6.012743 4.606998 9.925252 3.770052 7.016090 9.438539 5.571520 10.953290 10.791534 8.311618 9.410188 12.366146 1.094551 7.464032 6.683957 7.365468 7.388987 5.940915 7.107430 9.058568 8.233804 4.826492 6.992905 6.148713 4.463385 4.796572 10.276174 6.087922 5.037820 10.389380 0.000000 8.904206 11.434461 2.016370 11.628726 12.672395 7.865354 6.037569 6.681113 3.224776 7.555666 6.773816 6.071526 7.133024 7.807292 5.623162 6.542903 4.592087 9.153414 4.214831 6.951910 9.094293 6.152425 10.301515 10.348303 8.347928 9.299246 11.623320 1.091048 8.187110 7.668052 8.045021 6.347998 5.028873 6.525428 8.105141 7.009140 5.854629 7.510619 6.834201 4.429267 4.390593 9.358447 6.374773 5.663084 10.343445 1.788365 0.000000 8.679180 11.841710 2.089818 12.538465 13.336947 8.620121 5.916073 7.075712 2.588727 6.398155 7.707332 7.221355 8.337685 8.321184 4.916001 6.142982 4.631567 9.953425 3.777193 7.050787 9.489076 5.098788 10.986792 10.842846 8.357894 9.464493 12.384715 1.094519 7.173325 6.458250 6.757227 7.170493 6.265628 7.640962 9.333181 8.293532 5.084378 6.989349 6.579390 4.839389 4.496043 10.294498 5.423607 4.378682 10.448686 1.789437 1.788557 0.000000 0.3032840 0.0905871 0.0714331 1 -1372.39565390 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 3.06D+02 8.17D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 7.62D+01 1.00D+00. 144 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 5.98D-01 6.23D-02. 144 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 2.25D-03 4.01D-03. 144 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 4.26D-06 1.72D-04. 110 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 5.17D-09 5.00D-06. 29 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 4.53D-12 1.79D-07. 3 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 4.83D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 862 with 147 vectors. Isotropic polarizability for W= 0.000000 325.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT19055.800S 2019-05-23T20:57:47.000 -14.48279 -14.39624 -14.39553 -14.37712 -14.33633 -10.28256 -10.27907 -10.27454 -10.27014 -10.24924 -10.24761 -10.24222 -10.24106 -10.23727 -10.23725 -10.23512 -10.23318 -10.22692 -10.20939 -10.19653 -10.19533 -10.19315 -10.16920 -1.22732 -1.09477 -1.02622 -1.01029 -0.99403 -0.98493 -0.97976 -0.93182 -0.89280 -0.89094 -0.86001 -0.82141 -0.81582 -0.77478 -0.76574 -0.74083 -0.72382 -0.68778 -0.66076 -0.65220 -0.64321 -0.62335 -0.60882 -0.60493 -0.60274 -0.58899 -0.56727 -0.55757 -0.54987 -0.53989 -0.53023 -0.51977 -0.51133 -0.50041 -0.49674 -0.48647 -0.48287 -0.47268 -0.46918 -0.46294 -0.45445 -0.45249 -0.44823 -0.43645 -0.42893 -0.42277 -0.41743 -0.41091 -0.40715 -0.39902 -0.39583 -0.38410 -0.38237 -0.38082 -0.37834 -0.37032 -0.36822 -0.36497 -0.36095 -0.35635 -0.34950 -0.30816 -0.30691 -0.29636 -0.28996 -0.27993 -0.27840 -0.25636 -0.23412 -0.22203 -0.21005 -0.20588 -0.20055 -0.18886 -0.04489 -0.02586 -0.01038 0.00997 0.02033 0.06969 0.07394 0.08165 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2.07694 2.08340 2.09683 2.10037 2.11247 2.11357 2.12208 2.12462 2.13209 2.13577 2.13919 2.14499 2.16205 2.17625 2.17943 2.18086 2.19408 2.21291 2.22065 2.23094 2.24000 2.24303 2.25577 2.28130 2.28588 2.29310 2.30192 2.30788 2.31428 2.31908 2.33132 2.34674 2.36222 2.37664 2.38064 2.38928 2.39593 2.39710 2.40335 2.41941 2.43429 2.45843 2.46002 2.46956 2.47950 2.48809 2.49974 2.50598 2.51899 2.52965 2.54087 2.54454 2.55482 2.56024 2.57547 2.57750 2.58076 2.58885 2.59586 2.60379 2.61233 2.62436 2.63438 2.65204 2.65812 2.66409 2.68353 2.69698 2.69979 2.70947 2.71405 2.72079 2.72688 2.72960 2.73734 2.75331 2.75567 2.76155 2.76879 2.78045 2.78875 2.80131 2.80931 2.83168 2.83898 2.84237 2.84306 2.85030 2.86635 2.87697 2.89215 2.90464 2.91420 2.92218 2.92546 2.93997 2.95645 2.96700 2.97710 2.99948 3.02317 3.04213 3.05859 3.07544 3.08874 3.12378 3.13900 3.15518 3.17639 3.20871 3.23578 3.24948 3.25232 3.26895 3.28024 3.29128 3.31762 3.32642 3.34137 3.36111 3.37365 3.38806 3.39826 3.40467 3.43068 3.45272 3.48450 3.48664 3.50338 3.58293 3.61799 3.66305 3.83976 3.90728 4.00479 4.04463 4.06179 4.08962 4.12439 4.13204 4.22157 4.25773 4.27836 4.30691 4.33458 4.40483 4.41234 4.45306 4.46002 4.48915 4.54823 4.57335 4.59314 4.61643 4.63685 4.65614 4.72471 4.73450 4.90299 5.69699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.302885 -0.598524 -0.401497 -0.669404 -0.649831 -0.529656 -0.555581 -0.638892 -0.239596 -0.527196 0.059469 -0.213179 -0.253155 0.490072 -0.147181 -0.045846 -0.006824 0.101603 0.271030 0.504936 0.007820 -0.100081 -0.093616 0.341811 0.312492 -0.146896 0.474388 -0.062725 0.380016 0.383873 0.389419 0.138158 0.128823 0.131124 0.137479 0.134253 0.166635 0.139823 0.148202 0.152195 0.158536 0.133612 0.195541 0.198381 0.125355 0.122343 0.132998 0.122180 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F O O O O N N N N N C C C C C C C C C C C C C C C C C C -0.302885 -0.598524 -0.401497 -0.669404 -0.649831 -0.529656 -0.555581 -0.638892 -0.239596 0.626112 0.197627 0.046768 0.018576 0.490072 0.019455 0.242178 0.303907 0.235215 0.271030 0.504936 0.007820 0.293840 -0.093616 0.341811 0.312492 -0.021541 0.474388 0.314795 0.00000 334.941 45.203 370.465 -53.549 114.110 270.310 404.441 65.060 409.788 -53.133 111.586 300.713 -7.0167 -1.5055 0.0003 0.0005 0.0010 10.0142 18.3360 29.6528 34.2992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4100 29.0628 33.5847 48.8714 53.2072 58.1756 63.6709 66.6209 83.2462 101.1623 111.2852 122.4689 135.3562 143.4632 165.0078 182.2595 191.5869 198.3134 232.3470 237.6018 281.4684 283.0966 286.4826 288.8324 312.1966 345.7109 356.5448 369.1604 381.4187 382.8853 389.1371 409.3804 429.3329 458.4789 489.6863 507.8202 519.0737 541.6543 550.8038 561.0806 635.8929 664.3919 685.0490 720.6623 731.4201 743.4240 749.3061 766.1646 773.3720 787.6101 811.9855 820.6831 832.1953 837.7281 855.1724 883.7197 899.8111 912.4798 935.6529 943.9469 954.5003 967.4732 976.3107 994.6987 1004.3701 1027.7107 1036.3761 1043.9496 1067.6331 1076.3451 1090.2624 1112.9898 1127.6916 1128.7189 1148.5586 1152.8635 1174.4302 1182.4396 1187.8839 1198.3014 1206.0439 1208.3849 1224.8076 1241.9844 1257.9199 1277.5504 1294.1832 1304.7388 1315.6410 1349.7412 1355.0289 1357.2085 1365.6810 1382.6783 1390.5583 1401.7840 1403.4762 1417.3168 1427.7858 1469.5469 1471.8844 1473.7302 1482.2365 1489.5332 1509.1799 1510.1332 1511.3554 1516.3246 1531.2702 1546.7265 1579.4879 1631.6899 1649.1969 1667.4605 1670.8476 1681.2521 1709.4351 1747.2461 3022.1045 3033.7620 3041.8302 3094.1421 3095.0318 3115.8921 3123.4121 3151.3247 3155.1040 3159.5149 3163.5177 3166.7166 3187.7612 3228.0414 3234.5532 3244.4363 3247.8892 3429.6305 3518.8518 3519.9660 4.9964 6.4587 11.3224 4.7745 4.4330 4.0957 4.0850 3.5190 4.1661 3.1522 3.7117 1.9446 2.2684 4.6058 5.7104 2.1731 4.3507 3.6165 5.6954 6.2813 3.0007 4.9626 1.5850 3.5321 5.3965 4.5230 4.7042 5.4642 4.8992 5.9211 5.2456 4.8437 7.0918 5.0440 4.2473 4.3738 3.4238 3.8639 4.1649 5.0628 5.7547 7.9687 10.5338 10.1666 4.0365 5.1789 4.4234 6.0239 4.9014 1.4869 8.3830 4.1596 2.3828 1.3728 3.9252 3.0406 1.6585 3.4831 5.2494 1.3452 2.7161 1.9186 2.1672 2.6862 1.9143 1.7296 1.9052 2.3540 1.4031 7.8039 1.3503 2.6656 1.3086 1.3804 1.7457 1.7403 1.3078 2.1405 1.7355 1.3585 1.7865 1.8283 2.7298 2.8879 1.8127 1.5339 2.4217 2.3126 3.1748 2.0692 1.4007 3.4082 6.5866 1.2468 2.2018 1.6435 4.7452 3.1462 1.3494 1.2065 1.2177 2.5997 1.0482 1.2439 1.0857 1.4254 1.2874 2.8254 1.2089 1.1426 8.5656 7.7899 10.2989 1.0442 9.4018 1.0409 11.9920 11.7366 1.0703 1.0738 1.0309 1.0887 1.0881 1.1078 1.0594 1.0519 1.0585 1.1039 1.0914 1.0897 1.1113 1.0913 1.1197 1.1064 1.1003 1.0316 1.0927 1.0934 0.0008 0.0032 0.0075 0.0067 0.0074 0.0082 0.0098 0.0092 0.0170 0.0190 0.0271 0.0172 0.0245 0.0559 0.0916 0.0425 0.0941 0.0838 0.1812 0.2089 0.1401 0.2343 0.0766 0.1736 0.3099 0.3185 0.3523 0.4387 0.4199 0.5114 0.4680 0.4783 0.7702 0.6247 0.6001 0.6646 0.5435 0.6679 0.7445 0.9391 1.3710 2.0725 2.9126 3.1109 1.2723 1.6864 1.4633 2.0834 1.7272 0.5434 3.2565 1.6506 0.9723 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