Gaussian 16 GINC-SANTANA SGERVASONI NEW-compoundopt 6-31G** ES64L-G16RevA.03 28-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 50 50 (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 375.2481031999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;5;6;8;9;2;3;4;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nF0O0O0O0N0N0H0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.672,2.651,-.343;3.35,2.849,-.104;5.733,2.143,.722;6.423,.176,-.218;-2.338,.016,-.157;-5.647,-.677,1.297;-6.398,-1.426,.937;2.424,-1.111,.185;-.784,-3.027,.18;-4.538,-.35,-.953;-4.434,-.832,.499;-3.065,-.303,-1.388;-3.19,-.104,1.029;-5.209,1.025,-1.067;2.26,-2.582,.299;-6.503,1.055,-.262;3.365,-3.502,-.093;2.115,-3.426,-.92;-6.246,.655,1.189;-1.009,.382,-.118;1.358,-.176,.051;.009,-.566,.014;1.65,1.202,-.05;-.701,1.736,-.216;3.729,-.658,.215;.628,2.15,-.183;4.114,.621,.127;3.063,1.661,-.016;-.431,-1.93,.106;5.545,.923,.177;-5.101,-1.066,-1.565;-4.202,-1.906,.477;-2.747,-1.283,-1.761;-2.892,.442,-2.172;-3.413,.896,1.415;-2.709,-.682,1.826;-5.418,1.251,-2.119;-4.542,1.817,-.704;1.771,-2.867,1.225;-6.936,2.061,-.296;-7.235,.375,-.712;-5.444,-.879,2.275;3.513,-4.392,.509;4.262,-3.19,-.612;2.181,-2.95,-1.891;1.458,-4.287,-.889;-5.615,1.402,1.682;-7.2,.648,1.728;4.486,-1.412,.385;.849,3.211,-.261; g16 /usr/local/g16/l1.exe "/home/sgervasoni/pradofloxacin_0/geom/Gau-402006.inp" -scrdir="/home/sgervasoni/pradofloxacin_0/geom/" NProcShared=48 Mem=54Gb 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 R52 R53 R54 1 2 3 4 5 5 5 6 6 6 6 8 8 8 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 27 27 24 28 30 30 12 13 20 7 11 19 42 15 21 25 29 11 12 14 31 13 32 33 34 35 36 16 37 38 17 18 39 19 40 41 18 43 44 45 46 47 48 22 24 22 23 29 26 28 26 27 49 50 28 30 1.3402 1.2253 1.3494 1.2186 1.4648 1.4652 1.379 1.1201 1.4602 1.4645 1.0191 1.4845 1.4243 1.3817 1.1548 1.5334 1.5366 1.5342 1.0973 1.5357 1.099 1.0957 1.0953 1.0949 1.0957 1.5243 1.0961 1.0972 1.4903 1.4897 1.0853 1.5269 1.0958 1.0958 1.5007 1.0846 1.0823 1.0834 1.0835 1.0951 1.0958 1.3973 1.392 1.4047 1.4122 1.4362 1.4003 1.4861 1.3924 1.3386 1.0819 1.0866 1.4855 1.4634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 A92 A93 A94 A95 A96 A97 A98 A99 12 12 13 7 7 7 11 11 19 15 15 21 11 11 11 12 12 14 6 6 6 10 10 13 5 5 5 10 10 33 5 5 5 11 11 35 10 10 10 16 16 37 8 8 8 17 18 14 14 14 19 19 40 15 15 18 18 43 15 15 17 17 45 6 6 6 16 16 47 5 5 22 8 8 22 20 20 21 21 21 26 1 1 20 8 8 27 23 23 24 25 25 28 2 2 23 3 3 4 5 5 5 6 6 6 6 6 6 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 13 20 20 11 19 42 19 42 42 21 25 25 12 14 31 14 31 31 10 13 32 13 32 32 10 33 34 33 34 34 11 35 36 35 36 36 16 37 38 37 38 38 17 18 39 39 39 19 40 41 40 41 41 43 44 43 44 44 45 46 45 46 46 16 47 48 47 48 48 22 24 24 22 23 23 21 29 29 26 28 28 20 26 26 27 49 49 24 50 50 28 30 30 23 27 27 4 27 27 111.9503 124.047 124.0025 108.08 108.0751 108.0268 113.3296 109.7524 109.4231 125.103 115.312 119.585 102.2781 112.4405 110.9647 111.7651 110.7256 108.5987 115.326 115.7207 106.8603 103.4573 107.6102 107.4079 104.1536 109.6827 112.0261 110.3168 112.0155 108.593 103.3266 109.2081 112.1291 112.9331 110.8887 108.3467 110.4679 109.8458 110.8827 109.9344 109.095 106.535 120.6365 120.6176 112.0564 113.353 120.3674 110.7216 109.7033 109.7556 109.6642 109.8843 107.0386 117.4985 124.2422 117.456 114.2977 112.931 118.589 119.0661 117.7359 116.6833 114.313 112.16 110.5821 108.3016 110.2488 108.8188 106.5334 121.6497 117.9948 120.3555 122.6142 119.508 117.8778 120.9153 115.2904 123.7943 121.0962 119.7588 119.1451 120.6927 119.3917 119.9156 125.6957 115.8348 118.359 119.8396 121.2942 118.8662 118.15 118.4371 123.4129 121.3669 121.3306 117.3024 125.7876 109.6718 124.5407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A100 A101 9 9 29 29 22 22 6 6 -1 -2 180.0399 estimate D2E/DX2|estimate D2E/DX2 179.99 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 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 13 13 13 20 20 20 12 12 12 20 20 20 12 12 13 13 7 7 7 19 19 19 42 42 42 7 7 7 11 11 11 42 42 42 21 21 21 25 25 25 15 15 25 25 15 15 21 21 12 12 12 14 14 14 31 31 31 11 11 11 14 14 14 31 31 31 11 11 11 12 12 12 31 31 31 6 6 6 10 10 10 32 32 32 10 10 10 37 37 37 38 38 38 8 8 39 39 8 8 39 39 14 14 14 40 40 40 41 41 41 43 43 44 44 5 5 24 24 5 5 22 22 8 8 23 23 8 8 22 22 21 21 28 28 21 21 26 26 1 1 20 20 8 8 49 49 25 25 30 30 25 25 28 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 21 21 21 21 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 22 22 22 22 24 24 24 24 22 22 22 22 23 23 23 23 26 26 26 26 28 28 28 28 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 10 33 34 10 33 34 11 35 36 11 35 36 22 24 22 24 10 13 32 10 13 32 10 13 32 16 47 48 16 47 48 16 47 48 17 18 39 17 18 39 22 23 22 23 27 49 27 49 6 13 32 6 13 32 6 13 32 5 33 34 5 33 34 5 33 34 16 37 38 16 37 38 16 37 38 5 35 36 5 35 36 5 35 36 19 40 41 19 40 41 19 40 41 43 44 43 44 45 46 45 46 6 47 48 6 47 48 6 47 48 45 46 45 46 21 29 21 29 1 26 1 26 20 29 20 29 26 28 26 28 24 50 24 50 2 27 2 27 23 50 23 50 28 30 28 30 2 23 2 23 3 4 3 4 11.7652 -106.3021 133.0338 -168.4082 73.5245 -47.1396 12.4042 -108.0317 131.8688 -167.4224 72.1416 -47.9579 -89.955 89.9746 89.851 -90.2194 71.5192 -167.5666 -48.03 -48.2321 72.682 -167.7813 -170.8924 -49.9783 69.5584 -65.8556 170.6317 54.2482 53.8985 -69.6142 174.0024 176.741 53.2283 -63.1552 155.8679 84.2296 -66.6517 -24.0927 -95.731 113.3877 0.0688 -179.9312 -179.9721 0.0279 179.9234 -3.9803 -0.0395 176.0568 165.9557 38.5878 -74.909 45.9257 -81.4422 165.061 -75.9294 156.7027 43.2059 -30.9032 86.7272 -152.1789 89.5969 -152.7727 -31.6788 -149.1879 -31.5575 89.5365 -48.851 -170.2913 72.222 -163.2214 75.3383 -42.1485 74.3389 -47.1015 -164.5882 -158.6793 -40.8172 81.0056 -31.5593 86.3029 -151.8743 82.0838 -160.0541 -38.2313 54.99 176.1634 -66.4934 176.3779 -62.4487 54.8945 -67.1399 54.0335 171.3766 142.4831 -9.8503 5.5046 -146.8288 2.988 -144.084 151.4729 4.4009 -57.9517 65.7477 -177.7542 -179.1482 -55.4488 61.0493 63.4559 -172.8447 -56.3465 -143.9579 -2.2488 -8.2054 133.5037 179.9503 -0.0695 0.0224 -179.9974 0.0601 -179.9078 179.9906 0.0228 179.971 -0.0074 -0.029 179.9926 179.9913 0.0221 -0.0087 -179.9779 0.0532 -179.9978 -179.9774 -0.0284 179.8507 -0.061 -0.119 179.9692 179.9717 0.0216 -0.06 179.9899 -0.0021 179.9718 -176.0092 3.9647 -179.8604 0.0514 0.1671 -179.9211 -150.0027 30.0176 29.9697 -150.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 50 1.00e+00 60 F Berny optimization. local minimum Step number 54 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00256 0.00311 0.00473 0.00513 0.00652 0.00817 0.00950 0.01082 0.01224 0.01397 0.01587 0.01645 0.01743 0.01953 0.02005 0.02064 0.02115 0.02143 0.02245 0.02351 0.02438 0.02614 0.02669 0.02725 0.03015 0.03214 0.03226 0.03409 0.03531 0.03707 0.03943 0.04064 0.04261 0.04416 0.04471 0.04688 0.04788 0.04906 0.05002 0.05013 0.05386 0.05475 0.05751 0.05904 0.05960 0.06267 0.06663 0.07338 0.07962 0.08061 0.08190 0.08227 0.08352 0.08548 0.08701 0.09214 0.09353 0.09837 0.10199 0.10540 0.10583 0.11056 0.11598 0.11778 0.12056 0.14294 0.15098 0.15528 0.15771 0.16206 0.16911 0.17506 0.19264 0.21052 0.22033 0.22784 0.23167 0.23398 0.24083 0.24258 0.24653 0.24741 0.24954 0.25122 0.25289 0.26275 0.26878 0.27197 0.27290 0.27828 0.28638 0.28848 0.29033 0.29317 0.29869 0.32284 0.33046 0.33189 0.33587 0.33778 0.33852 0.33908 0.34042 0.34113 0.34127 0.34138 0.34184 0.34210 0.34267 0.34331 0.34482 0.34679 0.34913 0.35217 0.35403 0.35443 0.35482 0.35583 0.35603 0.35729 0.35875 0.36004 0.36268 0.38165 0.38973 0.40071 0.40682 0.41453 0.42907 0.44216 0.44822 0.45608 0.46310 0.46849 0.48673 0.50099 0.54519 0.56484 0.58447 0.67414 0.91003 0.93665 1.31216 -2.22496002e-12 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 R52 R53 R54 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 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-0.04945 3.05870 0.03607 3.13635 -3.07415 0.02613 3.05925 -0.07751 -0.11494 3.03148 3.08870 -0.01044 0.01026 -3.08888 -0.07640 3.07817 3.04786 -0.08076 -2.98581 0.15057 0.14150 -3.00530 -2.79060 0.31628 0.36507 -2.81123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000054 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.467399e-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 R52 R53 R54 1 2 3 4 5 5 5 6 6 6 6 8 8 8 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 27 27 24 28 30 30 12 13 20 7 11 19 42 15 21 25 29 11 12 14 31 13 32 33 34 35 36 16 37 38 17 18 39 19 40 41 18 43 44 45 46 47 48 22 24 22 23 29 26 28 26 27 49 50 28 30 1.3554 1.2412 1.2549 1.2633 1.4791 1.4691 1.3974 1.0251 1.5136 1.5173 1.0247 1.4563 1.3929 1.3729 1.1653 1.5403 1.5367 1.5405 1.0944 1.5358 1.0916 1.0975 1.0905 1.0987 1.0929 1.5329 1.0939 1.0955 1.5081 1.5085 1.0851 1.5226 1.0937 1.097 1.5037 1.0848 1.0846 1.0854 1.0841 1.0909 1.0904 1.4225 1.4069 1.4316 1.4164 1.4297 1.4007 1.4937 1.3713 1.3641 1.0816 1.084 1.4526 1.5435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 A92 A93 A94 A95 A96 A97 A98 A99 12 12 13 7 7 7 11 11 19 15 15 21 11 11 11 12 12 14 6 6 6 10 10 13 5 5 5 10 10 33 5 5 5 11 11 35 10 10 10 16 16 37 8 8 8 17 18 14 14 14 19 19 40 15 15 18 18 43 15 15 17 17 45 6 6 6 16 16 47 5 5 22 8 8 22 20 20 21 21 21 26 1 1 20 8 8 27 23 23 24 25 25 28 2 2 23 3 3 4 5 5 5 6 6 6 6 6 6 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 13 20 20 11 19 42 19 42 42 21 25 25 12 14 31 14 31 31 10 13 32 13 32 32 10 33 34 33 34 34 11 35 36 35 36 36 16 37 38 37 38 38 17 18 39 39 39 19 40 41 40 41 41 43 44 43 44 44 45 46 45 46 46 16 47 48 47 48 48 22 24 24 22 23 23 21 29 29 26 28 28 20 26 26 27 49 49 24 50 50 28 30 30 23 27 27 4 27 27 112.1873 122.6112 121.194 107.8586 108.2212 105.1862 115.9366 109.4343 109.6415 123.174 117.7642 119.0538 100.467 112.4305 110.3747 112.6318 110.9769 109.6939 113.2203 113.3407 105.1982 105.0285 110.4337 109.6802 104.5042 109.7058 111.9581 110.9863 111.6784 108.0119 101.706 111.458 112.5703 112.0186 111.0605 108.0198 111.9089 108.6399 109.8684 110.0139 109.7282 106.5311 118.9455 119.5596 113.8685 116.8247 117.5523 111.2152 110.7078 110.6423 107.7427 109.6279 106.7632 116.5776 118.465 119.0877 117.4071 114.5796 117.1822 116.9352 117.0649 119.671 114.9672 109.7156 106.8987 106.2053 112.0405 112.9479 108.6965 120.8929 121.886 117.211 124.1465 117.3952 118.4582 121.2451 114.4235 124.3096 119.701 123.2956 116.9773 118.7057 118.8468 122.3511 126.9398 115.2974 117.7561 120.9531 118.1171 120.8867 118.0246 116.4312 125.5395 119.4536 126.2528 114.293 127.5651 117.0269 115.3729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A100 9 29 22 6 -1 174.458 -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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 13 13 13 20 20 20 12 12 12 20 20 20 12 12 13 13 7 7 7 19 19 19 42 42 42 7 7 7 11 11 11 42 42 42 21 21 21 25 25 25 15 15 25 25 15 15 21 21 12 12 12 14 14 14 31 31 31 11 11 11 14 14 14 31 31 31 11 11 11 12 12 12 31 31 31 6 6 6 10 10 10 32 32 32 10 10 10 37 37 37 38 38 38 8 8 39 39 8 8 39 39 14 14 14 40 40 40 41 41 41 43 43 44 44 5 5 24 24 5 5 22 22 8 8 23 23 8 8 22 22 21 21 28 28 21 21 26 26 1 1 20 20 8 8 49 49 25 25 30 30 25 25 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 21 21 21 21 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 22 22 22 22 24 24 24 24 22 22 22 22 23 23 23 23 26 26 26 26 28 28 28 28 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 10 33 34 10 33 34 11 35 36 11 35 36 22 24 22 24 10 13 32 10 13 32 10 13 32 16 47 48 16 47 48 16 47 48 17 18 39 17 18 39 22 23 22 23 27 49 27 49 6 13 32 6 13 32 6 13 32 5 33 34 5 33 34 5 33 34 16 37 38 16 37 38 16 37 38 5 35 36 5 35 36 5 35 36 19 40 41 19 40 41 19 40 41 43 44 43 44 45 46 45 46 6 47 48 6 47 48 6 47 48 45 46 45 46 21 29 21 29 1 26 1 26 20 29 20 29 26 28 26 28 24 50 24 50 2 27 2 27 23 50 23 50 28 30 28 30 2 23 2 23 3 4 3 12.1944 -106.8576 133.2387 -145.4705 95.4775 -24.4262 12.899 -106.6276 131.8164 170.9231 51.3965 -70.1595 -134.0776 47.1134 70.2126 -108.5963 74.8114 -165.6882 -45.8666 -46.6559 72.8444 -167.3339 -171.2646 -51.7642 68.0575 -68.8316 169.4673 53.5435 52.4421 -69.259 174.8171 176.944 55.2428 -60.681 138.281 68.5955 -77.7566 -40.6775 -110.3629 103.285 10.629 -169.5423 -170.4253 9.4034 173.7046 -5.3233 -5.2981 175.6739 164.5479 40.3833 -77.7898 44.5737 -79.5909 162.236 -78.2611 157.5743 39.4011 -31.5862 86.5955 -152.8159 88.2428 -153.5756 -32.9869 -148.3306 -30.1489 90.4398 -50.7891 -172.4553 71.3651 -163.4349 74.8989 -41.2808 72.4277 -49.2386 -165.4182 -157.2718 -38.1431 82.7405 -33.1837 85.945 -153.1714 85.4976 -155.3736 -34.49 57.8592 177.6092 -64.2332 178.7319 -61.5181 56.6396 -64.3751 55.3749 173.5326 140.8638 -2.2945 -2.0601 -145.2185 1.1453 -141.3375 146.2892 3.8064 -57.0468 61.5216 -175.3194 -178.5438 -59.9754 63.1836 65.6319 -175.7996 -52.6407 -146.9584 -0.1719 -1.4081 145.3784 -177.4372 0.9368 1.4257 179.7996 0.1629 176.5496 -178.6878 -2.3012 -179.0882 2.7043 1.0848 -177.1227 177.3281 -4.5884 -2.8331 175.2503 2.0665 179.6998 -176.136 1.4973 175.2826 -4.4408 -6.5854 173.6912 176.9696 -0.5981 0.5878 -176.9798 -4.3772 176.3663 174.6296 -4.6269 -171.0745 8.6268 8.1073 -172.1914 -159.8897 18.1214 20.9169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.2481031999997 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-0.000006417 -0.000005313 -0.000003476 -0.000002111 -0.000007297 -0.000000798 0.000000915 -0.000003030 0.000001108 0.000002226 0.000000914 0.000000011 -0.000002770 0.000003083 -0.000000533 -0.000001012 -0.000000656 0.000002300 -0.000002110 0.000008649 0.000003621 0.000003429 0.000006483 -0.000001286 -0.000008660 0.000005838 0.000004066 0.000001369 0.000010105 0.000001047 -0.000007986 0.000011350 0.000003399 -0.000004308 0.000013113 -0.000002966 -0.000001891 -0.000006185 0.000001489 -0.000011703 0.000015182 0.000002072 0.000012656 -0.000007157 -0.000002373 0.000005263 -0.000011842 0.000002073 0.000012103 -0.000006609 0.000004437 0.000011589 0.000000404 -0.000001299 -0.000002373 -0.000001214 -0.000003580 -0.000002446 -0.000007299 0.000005342 0.000012043 0.000002390 0.000003303 0.000005339 0.000003740 -0.000005564 -0.000009685 -0.000005565 0.000003126 0.000005243 0.000003255 0.000002199 0.000009091 -0.000003216 -0.000004248 -0.000001943 -0.000009707 -0.000006287 -0.000009191 -0.000008096 -0.000002915 -0.000005533 -0.000002372 -0.000001284 0.000001998 -0.000005727 -0.000004807 -0.000001475 -0.000011750 -0.000001037 -0.000002439 -0.000000325 -0.000001789 -0.000000707 -0.000004214 -0.000002392 -0.000010905 0.000004576 0.000005996 0.000002065 0.000014338 375.2481031999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;5;6;8;9;2;3;4;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nF0O0O0O0N0N0H0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7832,2.1292,-1.3641;3.0424,2.8349,-.7635;5.4982,2.5611,.8342;6.183,.4083,.8488;-2.4078,-.4762,-.5644;-5.6203,-.7307,1.2317;-6.4915,-1.1587,.9023;2.4224,-1.0846,.3186;-.8299,-3.1755,.597;-4.7095,-.1041,-1.0661;-4.5544,-.9853,.1877;-3.3257,-.2869,-1.7088;-3.1301,-.7117,.693;-5.0118,1.3657,-.7177;2.3684,-2.5271,.5119;-6.179,1.4915,.2679;3.5149,-3.3731,.0179;2.1849,-3.4315,-.6814;-5.8993,.7255,1.5538;-1.0938,-.0007,-.5661;1.3231,-.3272,-.0789;-.0185,-.8242,-.1316;1.559,1.0195,-.449;-.7782,1.3096,-.97;3.6264,-.4569,.5215;.4977,1.8086,-.9102;3.9184,.8537,.2807;2.8947,1.6787,-.337;-.4065,-2.1406,.2689;5.3325,1.3269,.679;-5.4978,-.4992,-1.7143;-4.6555,-2.0404,-.0732;-3.3049,-1.1767,-2.3509;-3.047,.5743,-2.3168;-3.0882,.167,1.3512;-2.7387,-1.5684,1.2475;-5.2426,1.9037,-1.6418;-4.1188,1.8397,-.2958;1.9046,-2.8279,1.4457;-6.3494,2.5386,.5341;-7.1086,1.1249,-.1846;-5.3823,-1.2342,2.0918;3.8147,-4.2016,.6509;4.3314,-2.8843,-.5022;2.1184,-2.9588,-1.6562;1.546,-4.297,-.548;-5.0214,1.1087,2.0758;-6.7446,.7283,2.2427;4.4192,-1.0885,.8988;.7062,2.8372,-1.1817; Gaussian 16 GINC-SANTANA SGERVASONI 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 0 0 375.2481031999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;5;6;8;9;2;3;4;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nF0O0O0O0N0N0H0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7832,2.1292,-1.3641;3.0424,2.8349,-.7635;5.4982,2.5611,.8342;6.183,.4083,.8488;-2.4078,-.4762,-.5644;-5.6203,-.7307,1.2317;-6.4915,-1.1587,.9023;2.4224,-1.0846,.3186;-.8299,-3.1755,.597;-4.7095,-.1041,-1.0661;-4.5544,-.9853,.1877;-3.3257,-.2869,-1.7088;-3.1301,-.7117,.693;-5.0118,1.3657,-.7177;2.3684,-2.5271,.5119;-6.179,1.4915,.2679;3.5149,-3.3731,.0179;2.1849,-3.4315,-.6814;-5.8993,.7255,1.5538;-1.0938,-.0007,-.5661;1.3231,-.3272,-.0789;-.0185,-.8242,-.1316;1.559,1.0195,-.449;-.7782,1.3096,-.97;3.6264,-.4569,.5215;.4977,1.8086,-.9102;3.9184,.8537,.2807;2.8948,1.6787,-.337;-.4065,-2.1406,.2689;5.3325,1.3269,.679;-5.4978,-.4992,-1.7143;-4.6555,-2.0404,-.0732;-3.3049,-1.1767,-2.3509;-3.047,.5743,-2.3168;-3.0882,.167,1.3512;-2.7387,-1.5684,1.2475;-5.2426,1.9037,-1.6418;-4.1188,1.8397,-.2958;1.9046,-2.8279,1.4457;-6.3494,2.5386,.5341;-7.1086,1.1249,-.1846;-5.3823,-1.2342,2.0918;3.8147,-4.2016,.6509;4.3314,-2.8843,-.5022;2.1184,-2.9588,-1.6562;1.546,-4.297,-.548;-5.0214,1.1087,2.0758;-6.7446,.7283,2.2427;4.4192,-1.0885,.8988;.7062,2.8372,-1.1817; 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 R52 R53 R54 1 2 3 4 5 5 5 6 6 6 6 8 8 8 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 27 27 24 28 30 30 12 13 20 7 11 19 42 15 21 25 29 11 12 14 31 13 32 33 34 35 36 16 37 38 17 18 39 19 40 41 18 43 44 45 46 47 48 22 24 22 23 29 26 28 26 27 49 50 28 30 1.3554 1.2412 1.2549 1.2633 1.4791 1.4691 1.3974 1.0251 1.5136 1.5173 1.0247 1.4563 1.3929 1.3729 1.1653 1.5403 1.5367 1.5405 1.0944 1.5358 1.0916 1.0975 1.0905 1.0987 1.0929 1.5329 1.0939 1.0955 1.5081 1.5085 1.0851 1.5226 1.0937 1.097 1.5037 1.0848 1.0846 1.0854 1.0841 1.0909 1.0904 1.4225 1.4069 1.4316 1.4164 1.4297 1.4007 1.4937 1.3713 1.3641 1.0816 1.084 1.4526 1.5435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A91 A92 A93 A94 A95 A96 A97 A98 A99 12 12 13 7 7 7 11 11 19 15 15 21 11 11 11 12 12 14 6 6 6 10 10 13 5 5 5 10 10 33 5 5 5 11 11 35 10 10 10 16 16 37 8 8 8 17 18 14 14 14 19 19 40 15 15 18 18 43 15 15 17 17 45 6 6 6 16 16 47 5 5 22 8 8 22 20 20 21 21 21 26 1 1 20 8 8 27 23 23 24 25 25 28 2 2 23 3 3 4 5 5 5 6 6 6 6 6 6 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 13 20 20 11 19 42 19 42 42 21 25 25 12 14 31 14 31 31 10 13 32 13 32 32 10 33 34 33 34 34 11 35 36 35 36 36 16 37 38 37 38 38 17 18 39 39 39 19 40 41 40 41 41 43 44 43 44 44 45 46 45 46 46 16 47 48 47 48 48 22 24 24 22 23 23 21 29 29 26 28 28 20 26 26 27 49 49 24 50 50 28 30 30 23 27 27 4 27 27 112.1873 122.6112 121.194 107.8586 108.2212 105.1862 115.9366 109.4343 109.6415 123.174 117.7642 119.0538 100.467 112.4305 110.3747 112.6318 110.9769 109.6939 113.2203 113.3407 105.1982 105.0285 110.4337 109.6802 104.5042 109.7058 111.9581 110.9863 111.6784 108.0119 101.706 111.458 112.5703 112.0186 111.0605 108.0198 111.9089 108.6399 109.8684 110.0139 109.7282 106.5311 118.9455 119.5596 113.8685 116.8247 117.5523 111.2152 110.7078 110.6423 107.7427 109.6279 106.7632 116.5776 118.465 119.0877 117.4071 114.5796 117.1822 116.9352 117.0649 119.671 114.9672 109.7156 106.8987 106.2053 112.0405 112.9479 108.6965 120.8929 121.886 117.211 124.1465 117.3952 118.4582 121.2451 114.4235 124.3096 119.701 123.2956 116.9773 118.7057 118.8468 122.3511 126.9398 115.2974 117.7561 120.9531 118.1171 120.8867 118.0246 116.4312 125.5395 119.4536 126.2528 114.293 127.5651 117.0269 115.3729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A100 A101 9 9 29 29 22 22 6 6 -1 -2 174.458 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.7541 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 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 13 13 13 20 20 20 12 12 12 20 20 20 12 12 13 13 7 7 7 19 19 19 42 42 42 7 7 7 11 11 11 42 42 42 21 21 21 25 25 25 15 15 25 25 15 15 21 21 12 12 12 14 14 14 31 31 31 11 11 11 14 14 14 31 31 31 11 11 11 12 12 12 31 31 31 6 6 6 10 10 10 32 32 32 10 10 10 37 37 37 38 38 38 8 8 39 39 8 8 39 39 14 14 14 40 40 40 41 41 41 43 43 44 44 5 5 24 24 5 5 22 22 8 8 23 23 8 8 22 22 21 21 28 28 21 21 26 26 1 1 20 20 8 8 49 49 25 25 30 30 25 25 28 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 21 21 21 21 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 22 22 22 22 24 24 24 24 22 22 22 22 23 23 23 23 26 26 26 26 28 28 28 28 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 10 33 34 10 33 34 11 35 36 11 35 36 22 24 22 24 10 13 32 10 13 32 10 13 32 16 47 48 16 47 48 16 47 48 17 18 39 17 18 39 22 23 22 23 27 49 27 49 6 13 32 6 13 32 6 13 32 5 33 34 5 33 34 5 33 34 16 37 38 16 37 38 16 37 38 5 35 36 5 35 36 5 35 36 19 40 41 19 40 41 19 40 41 43 44 43 44 45 46 45 46 6 47 48 6 47 48 6 47 48 45 46 45 46 21 29 21 29 1 26 1 26 20 29 20 29 26 28 26 28 24 50 24 50 2 27 2 27 23 50 23 50 28 30 28 30 2 23 2 23 3 4 3 4 12.1944 -106.8576 133.2387 -145.4705 95.4775 -24.4262 12.899 -106.6276 131.8164 170.9231 51.3965 -70.1595 -134.0776 47.1134 70.2126 -108.5963 74.8114 -165.6882 -45.8666 -46.6559 72.8444 -167.3339 -171.2646 -51.7642 68.0575 -68.8316 169.4673 53.5435 52.4421 -69.259 174.8171 176.944 55.2428 -60.681 138.281 68.5955 -77.7566 -40.6775 -110.3629 103.285 10.629 -169.5423 -170.4253 9.4034 173.7046 -5.3233 -5.2981 175.6739 164.5479 40.3833 -77.7898 44.5737 -79.5909 162.236 -78.2611 157.5743 39.4011 -31.5862 86.5955 -152.8159 88.2428 -153.5756 -32.9869 -148.3306 -30.1489 90.4398 -50.7891 -172.4553 71.3651 -163.4349 74.8989 -41.2808 72.4277 -49.2386 -165.4182 -157.2718 -38.1431 82.7405 -33.1837 85.945 -153.1714 85.4976 -155.3736 -34.49 57.8592 177.6092 -64.2332 178.7319 -61.5181 56.6396 -64.3751 55.3749 173.5326 140.8638 -2.2945 -2.0601 -145.2185 1.1453 -141.3375 146.2892 3.8064 -57.0468 61.5216 -175.3194 -178.5438 -59.9754 63.1836 65.6319 -175.7996 -52.6407 -146.9584 -0.1719 -1.4081 145.3784 -177.4372 0.9368 1.4257 179.7996 0.1629 176.5496 -178.6878 -2.3012 -179.0882 2.7043 1.0848 -177.1227 177.3281 -4.5884 -2.8331 175.2503 2.0665 179.6998 -176.136 1.4973 175.2826 -4.4408 -6.5854 173.6912 176.9696 -0.5981 0.5878 -176.9798 -4.3772 176.3663 174.6296 -4.6269 -171.0745 8.6268 8.1073 -172.1914 -159.8897 18.1214 20.9169 -161.072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00077 0.00309 0.00335 0.00352 0.00387 0.00476 0.00545 0.00820 0.00990 0.01148 0.01243 0.01407 0.01591 0.01686 0.01750 0.01768 0.01800 0.01865 0.01976 0.02082 0.02281 0.02339 0.02378 0.02548 0.02636 0.02850 0.02990 0.03269 0.03526 0.03585 0.03680 0.03717 0.03765 0.03929 0.03951 0.04002 0.04094 0.04234 0.04367 0.04426 0.04689 0.04766 0.04853 0.05153 0.05346 0.05432 0.05883 0.05917 0.06138 0.06384 0.06785 0.07157 0.07373 0.07431 0.07586 0.07658 0.07854 0.07951 0.08771 0.09089 0.09210 0.09343 0.09607 0.10229 0.10668 0.10937 0.11796 0.11976 0.11985 0.14184 0.15874 0.16096 0.17149 0.17594 0.17846 0.18174 0.18552 0.18927 0.19240 0.19674 0.19990 0.20379 0.20756 0.20878 0.21347 0.21756 0.22573 0.23489 0.23780 0.23914 0.24612 0.25031 0.25912 0.26200 0.26551 0.26603 0.27213 0.27352 0.27925 0.28582 0.29004 0.29450 0.30623 0.31324 0.32650 0.33032 0.33227 0.33524 0.33817 0.34036 0.34174 0.34347 0.34452 0.34461 0.34650 0.34786 0.34907 0.35276 0.35340 0.35945 0.36034 0.36164 0.36360 0.36437 0.37139 0.37295 0.38026 0.39079 0.40610 0.40752 0.42178 0.42605 0.43078 0.43957 0.44206 0.50242 0.51557 0.52502 0.53822 0.57723 0.72551 0.74596 0.75743 1.21978 Angle between quadratic step and forces= 72.16 degrees. 1 2 0.00000685 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 R52 R53 R54 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 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 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 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.56135 2.34551 2.37135 2.38733 2.79519 2.77611 2.64070 1.93711 2.86027 2.86724 1.93646 2.75206 2.63221 2.59441 2.20212 2.91074 2.90396 2.91113 2.06817 2.90230 2.06286 2.07393 2.06074 2.07617 2.06537 2.89672 2.06715 2.07020 2.84987 2.85067 2.05059 2.87730 2.06679 2.07296 2.84164 2.05001 2.04954 2.05117 2.04861 2.06156 2.06062 2.68807 2.65867 2.70539 2.67668 2.70168 2.64691 2.82277 2.59146 2.57786 2.04392 2.04849 2.74497 2.91672 1.95804 2.13997 2.11523 1.88249 1.88882 1.83585 2.02348 1.90999 1.91361 2.14979 2.05537 2.07788 1.75348 1.96228 1.92640 1.96580 1.93691 1.91452 1.97607 1.97817 1.83605 1.83309 1.92743 1.91428 1.82394 1.91473 1.95404 1.93708 1.94916 1.88516 1.77510 1.94531 1.96472 1.95509 1.93837 1.88530 1.95318 1.89612 1.91756 1.92010 1.91512 1.85932 2.07599 2.08671 1.98738 2.03898 2.05168 1.94107 1.93221 1.93107 1.88047 1.91337 1.86337 2.03466 2.06760 2.07847 2.04914 1.99979 2.04522 2.04090 2.04317 2.08865 2.00656 1.91490 1.86573 1.85363 1.95548 1.97131 1.89711 2.10998 2.12731 2.04572 2.16676 2.04893 2.06748 2.11613 1.99707 2.16961 2.08918 2.15191 2.04164 2.07181 2.07427 2.13543 2.21552 2.01232 2.05523 2.11103 2.06153 2.10987 2.05992 2.03211 2.19108 2.08486 2.20353 1.99479 2.22643 2.04251 2.01364 3.04487 3.15475 0.21283 -1.86502 2.32545 -2.53894 1.66640 -0.42632 0.22513 -1.86100 2.30063 2.98317 0.89704 -1.22451 -2.34010 0.82228 1.22544 -1.89536 1.30571 -2.89181 -0.80052 -0.81430 1.27137 -2.92053 -2.98913 -0.90346 1.18783 -1.20134 2.95776 0.93451 0.91529 -1.20880 3.05113 3.08825 0.96417 -1.05908 2.41346 1.19722 -1.35711 -0.70996 -1.92620 1.80266 0.18551 -2.95907 -2.97448 0.16412 3.03172 -0.09291 -0.09247 3.06609 2.87190 0.70482 -1.35769 0.77796 -1.38912 2.83155 -1.36591 2.75019 0.68768 -0.55128 1.51138 -2.66714 1.54013 -2.68040 -0.57573 -2.58886 -0.52620 1.57847 -0.88644 -3.00991 1.24556 -2.85248 1.30723 -0.72049 1.26410 -0.85938 -2.88709 -2.74491 -0.66572 1.44409 -0.57917 1.50002 -2.67335 1.49222 -2.71178 -0.60196 1.00983 3.09987 -1.12108 3.11946 -1.07369 0.98855 -1.12356 0.96647 3.02871 2.45854 -0.04005 -0.03596 -2.53454 0.01999 -2.46681 2.55323 0.06643 -0.99566 1.07375 -3.05990 -3.11618 -1.04677 1.10276 1.14549 -3.06828 -0.91875 -2.56491 -0.00300 -0.02458 2.53733 -3.09686 0.01635 0.02488 3.13810 0.00284 3.08137 -3.11869 -0.04016 -3.12568 0.04720 0.01893 -3.09137 3.09496 -0.08008 -0.04945 3.05870 0.03607 3.13635 -3.07415 0.02613 3.05926 -0.07751 -0.11494 3.03148 3.08870 -0.01044 0.01026 -3.08888 -0.07640 3.07817 3.04786 -0.08075 -2.98581 0.15057 0.14150 -3.00531 -2.79060 0.31628 0.36507 -2.81124 -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 -0.00000 -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 2.56135 2.34551 2.37135 2.38733 2.79519 2.77611 2.64070 1.93711 2.86027 2.86724 1.93646 2.75206 2.63221 2.59441 2.20212 2.91074 2.90396 2.91113 2.06817 2.90230 2.06286 2.07393 2.06074 2.07617 2.06537 2.89672 2.06715 2.07020 2.84987 2.85067 2.05059 2.87730 2.06679 2.07296 2.84164 2.05001 2.04954 2.05117 2.04861 2.06156 2.06062 2.68807 2.65867 2.70539 2.67668 2.70168 2.64691 2.82277 2.59146 2.57786 2.04392 2.04849 2.74497 2.91672 1.95804 2.13997 2.11524 1.88249 1.88882 1.83585 2.02348 1.90999 1.91360 2.14979 2.05537 2.07788 1.75348 1.96228 1.92640 1.96580 1.93691 1.91452 1.97607 1.97817 1.83605 1.83309 1.92743 1.91428 1.82394 1.91473 1.95404 1.93708 1.94916 1.88516 1.77510 1.94531 1.96472 1.95509 1.93837 1.88530 1.95318 1.89612 1.91756 1.92010 1.91512 1.85932 2.07599 2.08671 1.98738 2.03897 2.05167 1.94107 1.93222 1.93107 1.88047 1.91337 1.86337 2.03466 2.06760 2.07847 2.04914 1.99979 2.04521 2.04091 2.04317 2.08866 2.00656 1.91490 1.86573 1.85363 1.95547 1.97131 1.89711 2.10998 2.12731 2.04572 2.16676 2.04893 2.06749 2.11613 1.99707 2.16961 2.08918 2.15191 2.04164 2.07181 2.07427 2.13543 2.21552 2.01232 2.05523 2.11103 2.06153 2.10987 2.05992 2.03211 2.19108 2.08486 2.20353 1.99479 2.22643 2.04251 2.01364 3.04487 3.15476 0.21283 -1.86502 2.32546 -2.53894 1.66639 -0.42632 0.22513 -1.86100 2.30063 2.98317 0.89704 -1.22451 -2.34009 0.82229 1.22544 -1.89537 1.30571 -2.89180 -0.80052 -0.81430 1.27138 -2.92052 -2.98913 -0.90345 1.18783 -1.20134 2.95776 0.93451 0.91528 -1.20880 3.05113 3.08825 0.96417 -1.05909 2.41347 1.19723 -1.35710 -0.70995 -1.92619 1.80267 0.18551 -2.95908 -2.97449 0.16412 3.03172 -0.09291 -0.09247 3.06609 2.87190 0.70482 -1.35769 0.77796 -1.38912 2.83155 -1.36592 2.75019 0.68768 -0.55128 1.51138 -2.66714 1.54013 -2.68040 -0.57573 -2.58886 -0.52620 1.57847 -0.88644 -3.00991 1.24555 -2.85248 1.30723 -0.72049 1.26410 -0.85938 -2.88709 -2.74491 -0.66572 1.44409 -0.57916 1.50003 -2.67334 1.49222 -2.71178 -0.60196 1.00984 3.09987 -1.12108 3.11946 -1.07369 0.98855 -1.12355 0.96648 3.02872 2.45853 -0.04005 -0.03596 -2.53454 0.01999 -2.46680 2.55323 0.06644 -0.99566 1.07375 -3.05990 -3.11618 -1.04677 1.10276 1.14549 -3.06828 -0.91875 -2.56491 -0.00300 -0.02458 2.53733 -3.09686 0.01635 0.02488 3.13810 0.00285 3.08138 -3.11869 -0.04016 -3.12568 0.04719 0.01893 -3.09138 3.09496 -0.08008 -0.04944 3.05870 0.03607 3.13635 -3.07415 0.02613 3.05926 -0.07751 -0.11494 3.03148 3.08870 -0.01044 0.01026 -3.08888 -0.07640 3.07817 3.04786 -0.08075 -2.98581 0.15057 0.14150 -3.00531 -2.79060 0.31628 0.36507 -2.81124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000042 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.480003e-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 R52 R53 R54 1 2 3 4 5 5 5 6 6 6 6 8 8 8 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 27 27 24 28 30 30 12 13 20 7 11 19 42 15 21 25 29 11 12 14 31 13 32 33 34 35 36 16 37 38 17 18 39 19 40 41 18 43 44 45 46 47 48 22 24 22 23 29 26 28 26 27 49 50 28 30 1.3554 1.2412 1.2549 1.2633 1.4791 1.4691 1.3974 1.0251 1.5136 1.5173 1.0247 1.4563 1.3929 1.3729 1.1653 1.5403 1.5367 1.5405 1.0944 1.5358 1.0916 1.0975 1.0905 1.0987 1.0929 1.5329 1.0939 1.0955 1.5081 1.5085 1.0851 1.5226 1.0937 1.097 1.5037 1.0848 1.0846 1.0854 1.0841 1.0909 1.0904 1.4225 1.4069 1.4316 1.4164 1.4297 1.4007 1.4937 1.3713 1.3641 1.0816 1.084 1.4526 1.5435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 A92 A93 A94 A95 A96 A97 A98 A99 12 12 13 7 7 7 11 11 19 15 15 21 11 11 11 12 12 14 6 6 6 10 10 13 5 5 5 10 10 33 5 5 5 11 11 35 10 10 10 16 16 37 8 8 8 17 18 14 14 14 19 19 40 15 15 18 18 43 15 15 17 17 45 6 6 6 16 16 47 5 5 22 8 8 22 20 20 21 21 21 26 1 1 20 8 8 27 23 23 24 25 25 28 2 2 23 3 3 4 5 5 5 6 6 6 6 6 6 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 13 20 20 11 19 42 19 42 42 21 25 25 12 14 31 14 31 31 10 13 32 13 32 32 10 33 34 33 34 34 11 35 36 35 36 36 16 37 38 37 38 38 17 18 39 39 39 19 40 41 40 41 41 43 44 43 44 44 45 46 45 46 46 16 47 48 47 48 48 22 24 24 22 23 23 21 29 29 26 28 28 20 26 26 27 49 49 24 50 50 28 30 30 23 27 27 4 27 27 112.1873 122.6112 121.194 107.8586 108.2212 105.1862 115.9366 109.4343 109.6415 123.174 117.7642 119.0538 100.467 112.4305 110.3747 112.6318 110.9769 109.6939 113.2203 113.3407 105.1982 105.0285 110.4337 109.6802 104.5042 109.7058 111.9581 110.9863 111.6784 108.0119 101.706 111.458 112.5703 112.0186 111.0605 108.0198 111.9089 108.6399 109.8684 110.0139 109.7282 106.5311 118.9455 119.5596 113.8685 116.8247 117.5523 111.2152 110.7078 110.6423 107.7427 109.6279 106.7632 116.5776 118.465 119.0877 117.4071 114.5796 117.1822 116.9352 117.0649 119.671 114.9672 109.7156 106.8987 106.2053 112.0405 112.9479 108.6965 120.8929 121.886 117.211 124.1465 117.3952 118.4582 121.2451 114.4235 124.3096 119.701 123.2956 116.9773 118.7057 118.8468 122.3511 126.9398 115.2974 117.7561 120.9531 118.1171 120.8867 118.0246 116.4312 125.5395 119.4536 126.2528 114.293 127.5651 117.0269 115.3729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A100 9 29 22 6 -1 174.458 -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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 13 13 13 20 20 20 12 12 12 20 20 20 12 12 13 13 7 7 7 19 19 19 42 42 42 7 7 7 11 11 11 42 42 42 21 21 21 25 25 25 15 15 25 25 15 15 21 21 12 12 12 14 14 14 31 31 31 11 11 11 14 14 14 31 31 31 11 11 11 12 12 12 31 31 31 6 6 6 10 10 10 32 32 32 10 10 10 37 37 37 38 38 38 8 8 39 39 8 8 39 39 14 14 14 40 40 40 41 41 41 43 43 44 44 5 5 24 24 5 5 22 22 8 8 23 23 8 8 22 22 21 21 28 28 21 21 26 26 1 1 20 20 8 8 49 49 25 25 30 30 25 25 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 21 21 21 21 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 22 22 22 22 24 24 24 24 22 22 22 22 23 23 23 23 26 26 26 26 28 28 28 28 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 10 33 34 10 33 34 11 35 36 11 35 36 22 24 22 24 10 13 32 10 13 32 10 13 32 16 47 48 16 47 48 16 47 48 17 18 39 17 18 39 22 23 22 23 27 49 27 49 6 13 32 6 13 32 6 13 32 5 33 34 5 33 34 5 33 34 16 37 38 16 37 38 16 37 38 5 35 36 5 35 36 5 35 36 19 40 41 19 40 41 19 40 41 43 44 43 44 45 46 45 46 6 47 48 6 47 48 6 47 48 45 46 45 46 21 29 21 29 1 26 1 26 20 29 20 29 26 28 26 28 24 50 24 50 2 27 2 27 23 50 23 50 28 30 28 30 2 23 2 23 3 4 3 12.1944 -106.8576 133.2387 -145.4705 95.4775 -24.4262 12.899 -106.6276 131.8164 170.9231 51.3965 -70.1595 -134.0776 47.1134 70.2126 -108.5963 74.8114 -165.6882 -45.8666 -46.6559 72.8444 -167.3339 -171.2646 -51.7642 68.0575 -68.8316 169.4673 53.5435 52.4421 -69.259 174.8171 176.944 55.2428 -60.681 138.281 68.5955 -77.7566 -40.6775 -110.3629 103.285 10.629 -169.5423 -170.4253 9.4034 173.7046 -5.3233 -5.2981 175.6739 164.5479 40.3833 -77.7898 44.5737 -79.5909 162.236 -78.2611 157.5743 39.4011 -31.5862 86.5955 -152.8159 88.2428 -153.5756 -32.9869 -148.3306 -30.1489 90.4398 -50.7891 -172.4553 71.3651 -163.4349 74.8989 -41.2808 72.4277 -49.2386 -165.4182 -157.2718 -38.1431 82.7405 -33.1837 85.945 -153.1714 85.4976 -155.3736 -34.49 57.8592 177.6092 -64.2332 178.7319 -61.5181 56.6396 -64.3751 55.3749 173.5326 140.8638 -2.2945 -2.0601 -145.2185 1.1453 -141.3375 146.2892 3.8064 -57.0468 61.5216 -175.3194 -178.5438 -59.9754 63.1836 65.6319 -175.7996 -52.6407 -146.9584 -0.1719 -1.4081 145.3784 -177.4372 0.9368 1.4257 179.7996 0.1629 176.5496 -178.6878 -2.3012 -179.0882 2.7043 1.0848 -177.1227 177.3281 -4.5884 -2.8331 175.2503 2.0665 179.6998 -176.136 1.4973 175.2826 -4.4408 -6.5854 173.6912 176.9696 -0.5981 0.5878 -176.9798 -4.3772 176.3663 174.6296 -4.6269 -171.0745 8.6268 8.1073 -172.1914 -159.8897 18.1214 20.9169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 50 50 50 1.00e+00 60 F 0.000000 4.913804 0.000000 7.618270 2.942532 0.000000 8.445024 4.283812 2.259126 0.000000 2.796076 6.380315 8.584065 8.751045 0.000000 5.444305 9.577938 11.602346 11.864269 3.689259 0.000000 6.173777 10.469971 12.553685 12.771106 4.392454 1.025073 0.000000 5.554072 4.113223 4.797678 4.080662 4.947805 8.102085 8.933311 0.000000 5.735420 7.278142 8.544562 7.879550 3.335388 5.415525 6.017853 3.876418 0.000000 3.693190 8.295878 10.719661 11.071352 2.384937 2.549868 2.856982 7.330944 5.220224 0.000000 4.448321 8.556275 10.679346 10.847541 2.330756 1.513588 2.072038 6.978685 4.340069 1.540296 0.000000 2.887125 7.154836 9.614464 9.871069 1.479149 3.756129 4.195284 6.147095 4.459764 1.536711 2.365167 0.000000 3.757204 7.266331 9.229189 9.381435 1.469056 2.547889 3.397500 5.577556 3.372010 2.440922 1.535830 2.446870 0.000000 3.380059 8.187292 10.691037 11.344356 3.193326 2.926673 3.344687 7.895971 6.311910 1.540505 2.560554 2.560577 3.137987 0.000000 6.514311 5.552683 5.982399 4.825042 5.308137 8.219724 8.973428 1.456328 3.264448 7.645722 7.099742 6.509355 5.793212 8.434076 0.000000 4.732187 9.375703 11.739775 12.422958 4.334385 2.485790 2.742976 8.979076 7.106528 2.546586 2.963206 3.900239 3.785627 1.532878 9.448110 0.000000 7.762448 6.274866 6.309892 4.701926 6.618867 9.586824 10.286581 2.553646 4.387656 8.916387 8.416839 7.700593 7.189884 9.782795 1.508087 10.848932 0.000000 6.865386 6.325340 7.013236 5.750601 5.462647 8.477961 9.107928 2.562041 3.284680 7.665024 7.221995 6.427316 6.126628 8.649172 1.508508 9.751570 1.503731 0.000000 5.237073 9.474925 11.566792 12.107012 4.256931 1.517276 2.079797 8.605431 6.467816 2.994579 2.569430 4.277015 3.236556 2.521354 8.945380 1.522603 10.381968 9.361200 0.000000 2.376626 5.018767 7.209593 7.424347 1.397400 4.924842 5.712497 3.784403 3.391514 3.651531 3.676012 2.523594 2.497470 4.152212 4.419488 5.364852 5.740637 4.747008 5.302291 0.000000 4.163534 3.663872 5.158255 5.001989 3.765313 7.077525 7.919765 1.392906 3.633878 6.116900 5.920194 4.926342 4.535917 6.588308 2.506198 7.727247 3.753762 3.277496 7.479154 2.487083 0.000000 3.654577 4.812223 6.544195 6.398281 2.453017 5.766090 6.563636 2.495677 2.591926 4.837087 4.549963 3.703168 3.220985 5.483891 3.001835 6.593535 4.359363 3.457628 6.310841 1.422464 1.431631 0.000000 3.638617 2.365403 4.420409 4.841330 4.241036 7.578295 8.448797 2.400439 4.939567 6.398260 6.465145 5.210939 5.127271 6.585480 3.762533 7.785532 4.831003 4.500777 7.728176 2.844666 1.416439 2.447130 0.000000 1.355406 4.119068 6.649426 7.251100 2.451352 5.696968 6.499200 4.199630 4.751234 4.178817 4.567899 3.095787 3.518828 4.241485 5.178525 5.543837 6.429198 5.598329 5.738987 1.406907 2.808688 2.415167 2.412137 0.000000 6.285460 3.581627 3.565030 2.718764 6.131153 9.277969 10.149383 1.372905 5.220665 8.493040 8.204591 7.302990 6.763449 8.914967 2.422506 10.000348 2.961518 3.517522 9.654185 4.865336 2.383784 3.721088 2.719445 4.974478 0.000000 2.347608 2.747820 5.349232 6.113708 3.712417 6.961705 7.806365 3.685876 5.373632 5.549547 5.876600 4.432473 4.699240 5.530643 4.931569 6.787271 6.067589 5.509805 6.940171 2.434088 2.436032 2.793625 1.400687 1.371343 4.119584 0.000000 6.069660 2.404754 2.391064 2.376831 6.519512 9.716062 10.620892 2.448841 6.235492 8.784759 8.670555 7.598378 7.231998 9.000476 3.726390 10.117587 4.254193 4.721591 9.900786 5.154576 2.873957 4.299357 2.475188 4.881644 1.364145 3.745860 0.000000 4.810546 1.241189 2.987994 3.719180 5.728241 8.987325 9.883786 2.879097 6.189430 7.844403 7.928526 6.666254 6.563041 7.921949 4.322792 9.095861 5.102132 5.170745 9.045415 4.333778 2.561355 3.846250 1.493743 3.745373 2.415143 2.468087 1.452578 0.000000 4.774247 6.141416 7.569085 7.089031 2.733077 5.486208 6.196183 3.019971 1.165314 4.944206 4.306506 3.983552 3.104757 5.871713 2.812183 6.820150 4.118176 3.047120 6.327466 2.397729 2.529999 1.429670 3.790125 3.684668 4.377572 4.219519 5.260342 5.084561 0.000000 7.446583 3.098296 1.254865 1.263319 8.044254 11.158105 12.084550 3.796626 7.632435 10.292477 10.165528 9.125223 8.704688 10.438305 4.864923 11.520068 5.082455 5.865177 11.281909 6.679129 4.402966 5.823872 3.950446 6.329352 2.473373 5.112070 1.543460 2.664327 6.717772 0.000000 4.563926 9.217161 11.694978 11.993066 3.297126 2.957617 2.875603 8.197894 5.856152 1.094428 2.178094 2.182523 3.383282 2.169622 8.422910 2.890719 9.617119 8.287942 3.513039 4.578424 7.016339 5.712598 7.328484 5.108832 9.394239 6.474459 9.719868 8.779276 5.705155 11.240944 0.000000 5.225206 9.138061 11.184603 11.149850 2.782135 2.085398 2.258273 7.152902 4.046354 2.176737 1.091618 2.742009 2.163242 3.484889 7.065002 3.861623 8.278884 7.006916 3.441586 4.133940 6.219257 4.794264 6.937238 5.201949 8.452900 6.486254 9.056153 8.420721 4.263940 10.567210 2.403807 0.000000 3.770702 7.674743 10.080214 10.137560 2.118274 4.288897 4.553884 6.319585 4.337208 2.184941 2.835866 1.097478 3.084171 3.470525 6.496590 4.715710 7.546230 6.165227 5.059205 3.075273 5.225132 3.981232 5.665565 3.804289 7.537359 5.044553 7.951376 7.116552 4.024083 9.489667 2.381798 2.785357 0.000000 2.218634 6.678603 9.321803 9.759113 2.140879 4.573526 5.023085 6.293803 5.240943 2.188314 3.313221 1.090497 3.274141 2.654083 6.851763 4.163186 8.005721 6.789264 4.810449 2.685201 4.991848 3.987838 4.990221 2.738939 7.324825 4.008319 7.439197 6.359529 4.585738 8.930688 2.742661 3.802453 1.770247 0.000000 3.595290 7.012436 8.928899 9.287923 2.132145 2.689155 3.679894 5.744531 4.103813 2.923199 2.197961 3.102509 1.098661 3.068818 6.143034 3.532824 7.609937 6.699752 2.873213 2.771613 4.663619 3.550287 5.056109 3.468304 6.794389 4.546132 7.121133 6.397739 3.699743 8.526782 3.955655 3.059096 3.944328 3.690790 0.000000 4.626634 7.540204 9.223329 9.146723 2.141301 3.000918 3.790853 5.266286 2.578677 3.373528 2.181678 3.275074 1.092947 4.199797 5.248090 4.707262 6.623927 5.606612 3.917311 2.907355 4.449524 3.139348 5.295828 4.128346 6.502092 5.151121 7.149736 6.692545 2.593129 8.593643 4.186667 2.375117 3.663664 4.170228 1.773275 0.000000 3.477811 8.383299 11.042055 11.789075 3.854981 3.916601 4.172654 8.457273 7.091028 2.155682 3.488145 2.911672 4.093220 1.093891 9.066257 2.166582 10.358225 9.195353 3.468611 4.689968 7.108296 6.083862 6.961793 4.553536 9.429247 5.787469 9.419248 8.244356 6.587479 10.842116 2.417499 4.285048 3.707553 2.653963 4.076199 5.164583 0.000000 2.584603 7.245170 9.710007 10.463537 2.891886 3.345802 4.006952 7.191424 6.063511 2.172647 2.898942 2.673530 2.909433 1.095503 7.861582 2.164151 9.249053 8.226230 2.798665 3.551114 5.861485 4.892432 5.738822 3.448900 8.119745 4.657295 8.117976 7.015537 5.471994 9.515296 3.063330 3.923371 3.739516 2.614268 2.563680 3.987639 1.754616 0.000000 6.787356 6.184085 6.506066 5.397553 5.307336 7.814630 8.577677 2.139461 2.884208 7.581198 6.833454 6.615361 5.512985 8.372843 1.085126 9.240668 2.220085 2.228775 8.575559 4.586016 2.985977 3.193917 4.302536 5.491078 3.072558 5.387692 4.355124 4.946515 2.683016 5.440677 8.378823 6.779567 6.654328 7.088739 5.822963 4.815203 9.110616 7.816701 0.000000 4.961898 9.485613 11.851371 12.715986 5.082459 3.421438 3.718328 9.493038 7.944760 3.497615 3.969841 4.707053 4.577474 2.175205 10.082664 1.093697 11.511640 10.485849 2.128251 5.939594 8.213122 7.199406 8.112743 5.899991 10.415779 7.035663 10.408178 9.324788 7.568526 11.745437 3.874058 4.919876 5.603083 4.784521 4.114239 5.514780 2.522411 2.480426 9.887277 0.000000 5.546146 10.310313 12.729176 13.350920 4.980472 2.768391 2.603266 9.796684 7.650245 2.836016 3.333994 4.315870 4.468983 2.176836 10.180116 1.096963 11.538252 10.362276 2.154936 6.131055 8.556483 7.353333 8.672303 6.381564 10.873844 7.671338 11.040160 10.019835 7.469069 12.472692 2.751744 4.006133 4.945465 4.620203 4.409032 5.329202 2.492413 3.076056 9.975987 1.758282 0.000000 6.017439 9.781930 11.591818 11.747242 4.059240 1.024732 1.628245 8.004957 5.169837 3.420847 2.091209 4.423982 2.702248 3.845865 8.014987 3.375064 9.382717 8.353529 2.097009 5.193969 7.106124 5.820846 7.727657 6.086266 9.177495 7.269447 9.702712 9.104583 5.376146 11.106852 3.878204 2.421867 4.904744 5.306695 2.788314 2.795170 4.879178 4.092183 7.487057 4.194740 3.705093 0.000000 8.687667 7.218676 6.971460 5.186393 7.353543 10.069928 10.748960 3.429880 4.756883 9.612438 8.977749 8.478033 7.772441 10.525007 2.216997 11.507933 1.084817 2.241453 10.929495 6.574375 4.663809 5.168382 5.792868 7.354927 3.751672 7.040037 5.069892 6.033241 4.712963 5.733135 10.296829 8.771509 8.297573 8.871253 8.199098 7.087792 11.160871 10.016652 2.483366 12.196358 12.181430 9.770657 0.000000 7.954053 5.868514 5.727094 4.011797 7.156821 10.328674 11.049284 2.749005 5.285127 9.475536 9.112602 8.175151 7.862757 10.266744 2.238253 11.410999 1.084572 2.222375 11.042040 6.144340 3.970864 4.827326 4.788393 6.626924 2.727172 6.073527 3.841393 4.786703 4.857551 4.486857 10.186858 9.036685 8.040372 8.348400 8.233890 7.401366 10.765002 9.683239 3.112417 12.023343 12.126358 10.188626 1.825356 0.000000 6.418364 5.934470 6.935000 5.842337 5.276521 8.555214 9.160608 2.739506 3.717059 7.424114 7.198628 6.064591 6.173709 8.391804 2.224802 9.610139 2.219160 1.085433 9.389464 4.500786 3.169429 3.383349 4.194884 5.203873 3.643616 5.090335 4.639697 4.883606 3.278802 5.843898 8.003723 7.016791 5.750729 6.292875 6.776712 5.827201 8.822002 7.986141 3.112042 10.330585 10.197010 8.560492 3.121654 2.496957 0.000000 7.283274 7.290442 8.035169 6.752214 5.498294 8.200096 8.749493 3.440703 2.865945 7.548513 6.980182 6.415708 6.021643 8.666068 2.220897 9.687560 2.247301 1.084079 9.223670 5.042586 4.003602 3.831635 5.317462 6.083919 4.496507 6.205576 5.731074 6.129700 3.021519 6.889995 8.086970 6.616371 6.043053 6.924905 6.708970 5.387752 9.259054 8.355384 2.502334 10.499173 10.219131 8.021857 2.567761 3.123555 1.829413 0.000000 4.833288 8.721632 10.691727 11.293109 4.039003 2.110581 2.946134 7.956674 6.173338 3.382257 2.857960 4.375652 2.967009 2.805380 8.382930 2.180622 9.858500 8.952480 1.090931 4.861750 6.852581 5.799852 7.048747 5.227015 8.924775 6.313993 9.121851 8.295311 5.926247 10.450003 4.144564 3.830028 5.269250 4.845561 2.269165 3.614356 3.808138 2.640775 7.991479 2.486967 3.076724 2.370589 10.407026 10.491242 9.024927 8.901507 0.000000 6.291809 10.452758 12.459056 13.006401 5.304513 2.101104 2.328412 9.540531 7.275368 3.972687 3.457784 5.322918 4.188022 3.488961 9.830481 2.191356 11.270636 10.275686 1.090433 6.352304 8.461172 7.299851 8.733823 6.801187 10.579414 7.972322 10.842717 10.023698 7.231690 12.192597 4.326537 4.170493 6.046556 5.872415 3.805084 4.723539 4.327491 3.817569 9.385618 2.520481 2.486295 2.393722 11.761594 11.969253 10.360878 10.088338 1.772522 0.000000 7.344664 4.477932 3.806272 2.313811 7.008826 10.051373 10.910940 2.079371 5.656830 9.389492 9.002267 8.211236 7.561461 9.878296 2.534782 10.925967 2.610238 3.602571 10.497218 5.807130 3.334846 4.563381 3.800076 6.021311 1.081595 5.200381 2.098809 3.392406 4.979071 2.591649 10.272422 9.176133 8.380352 8.297516 7.625098 7.182441 10.428692 9.104869 3.106092 11.368823 11.788238 9.874876 3.180915 2.279380 3.914056 4.543476 9.764114 11.390172 0.000000 2.594532 2.373364 5.206091 6.325927 4.588759 7.653647 8.492194 4.536199 6.455685 6.163934 6.645284 5.127710 5.552101 5.922521 5.865704 7.163693 6.920679 6.460111 7.454841 3.416466 3.407367 3.877290 2.137322 2.140535 4.720064 1.084015 4.048579 2.616371 5.302893 5.210177 7.064327 7.332663 5.793716 4.527158 5.286077 6.097308 6.039109 5.006037 6.358662 7.267298 8.062073 8.022558 7.909812 6.807303 5.984367 7.211356 6.812072 8.466848 5.790127 0.000000 0.3375492 0.0887814 0.0758138 1 -1357.37531618 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 4.53D-14 1.00D-09 XBig12= 3.79D+02 7.52D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 4.53D-14 1.00D-09 XBig12= 9.52D+01 1.16D+00. 150 vectors produced by pass 2 Test12= 4.53D-14 1.00D-09 XBig12= 9.58D-01 6.72D-02. 150 vectors produced by pass 3 Test12= 4.53D-14 1.00D-09 XBig12= 3.80D-03 5.03D-03. 150 vectors produced by pass 4 Test12= 4.53D-14 1.00D-09 XBig12= 8.01D-06 2.13D-04. 109 vectors produced by pass 5 Test12= 4.53D-14 1.00D-09 XBig12= 1.10D-08 8.18D-06. 30 vectors produced by pass 6 Test12= 4.53D-14 1.00D-09 XBig12= 1.09D-11 1.99D-07. 3 vectors produced by pass 7 Test12= 4.53D-14 1.00D-09 XBig12= 1.06D-14 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 892 with 153 vectors. Isotropic polarizability for W= 0.000000 343.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.96032 1.96752 1.97708 1.98969 1.99676 2.00720 2.01541 2.02126 2.03909 2.04460 2.05918 2.06218 2.07100 2.07489 2.08453 2.09048 2.09979 2.10430 2.11370 2.11746 2.12024 2.12635 2.14307 2.14338 2.14621 2.15629 2.15996 2.16635 2.17819 2.19315 2.20476 2.21066 2.21180 2.23057 2.23490 2.24357 2.24875 2.26764 2.27041 2.27316 2.27975 2.29673 2.30075 2.31131 2.31876 2.32690 2.32845 2.34077 2.34840 2.36213 2.37969 2.38484 2.39154 2.40501 2.40998 2.42047 2.42709 2.44849 2.45618 2.46307 2.46801 2.47210 2.48385 2.48591 2.49139 2.51290 2.52450 2.53179 2.54085 2.54939 2.55779 2.56842 2.57118 2.58297 2.58772 2.59253 2.60456 2.61037 2.61919 2.62690 2.64503 2.65020 2.65843 2.67326 2.68829 2.69534 2.70265 2.70624 2.70971 2.72225 2.73463 2.73657 2.75257 2.76297 2.77014 2.77607 2.77794 2.79547 2.79759 2.80544 2.80862 2.82446 2.83297 2.83773 2.84298 2.84903 2.86298 2.87882 2.88104 2.90137 2.90191 2.91074 2.91448 2.92354 2.93509 2.94431 2.95224 2.96744 2.98146 2.99469 3.02121 3.04521 3.06309 3.10667 3.12839 3.14306 3.19653 3.20081 3.21043 3.24789 3.25536 3.27358 3.28367 3.29780 3.30908 3.31168 3.33546 3.34299 3.37137 3.38668 3.40307 3.40774 3.42894 3.46062 3.46968 3.47473 3.48186 3.50272 3.54517 3.58061 3.59767 3.65379 3.90456 3.99851 4.07978 4.10436 4.11929 4.13189 4.15152 4.20608 4.22270 4.25318 4.35318 4.38342 4.39738 4.41082 4.41984 4.43874 4.46641 4.50609 4.55485 4.57332 4.62060 4.63303 4.63752 4.70039 4.73924 4.77314 4.80669 4.90238 5.71891 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F O O O N N H N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.294382 -0.582571 -0.646239 -0.663524 -0.582013 -0.486484 0.374982 -0.586638 -0.572876 -0.109937 -0.018661 -0.017749 -0.007716 -0.195358 0.014942 -0.208715 -0.250619 -0.213147 -0.096927 0.245895 0.331703 0.094011 -0.004427 0.347426 0.102948 -0.175304 -0.080765 0.360444 0.302672 0.474720 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62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8363 24.8361 39.4707 47.6337 51.6984 80.1102 94.5365 102.7004 118.5890 120.6261 138.6428 149.3433 171.9176 183.3606 193.9644 199.3284 219.6882 247.3092 280.0275 291.8704 297.1854 317.9755 331.6571 344.0643 354.1770 366.1622 386.4888 402.2889 405.7262 425.4165 444.3879 457.8700 482.8144 488.9944 501.4725 534.0687 547.2932 558.8664 587.5683 617.5081 634.9037 661.1497 665.3836 703.6952 720.0940 735.2179 764.0713 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