Gaussian 16 GINC-ENVY SGERVASONI NEW-compoundopt 6-31G** ES64L-G16RevA.03 26-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 60 60 (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 438.3055999999997 1 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;2;3;4;5;6;7;8;1;12;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/rA:60nS0O0O0O0O0O0O0O0N0N0N0H0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.55,.904,-1.326;-.308,1.235,2.655;-3.265,.578,-.468;-2.54,2.772,-.528;4.493,1.95,.521;-5.518,-.176,-.556;-6.362,-1.996,.356;-4.79,-.798,1.541;-.14,1.87,.388;2.672,.93,1.531;6.17,.114,1.724;6.642,.588,.825;1.189,2.228,-.116;-.259,.734,-1.739;-.964,.962,-.385;1.714,2.023,1.311;.26,1.665,1.676;-.517,-.676,-2.272;-.596,1.774,-2.816;-2.329,1.569,-.469;4.003,.988,1.11;4.787,-.278,1.437;-4.648,.976,-.544;4.694,-1.278,.303;-4.878,1.723,-1.85;3.667,-2.204,.303;5.64,-1.242,-.706;3.582,-3.125,-.741;5.555,-2.164,-1.75;-5.485,-.972,.549;4.526,-3.105,-1.768;-6.457,-2.939,1.429;-5.447,-4.044,1.205;1.235,3.251,-.502;-1.028,.03,.193;2.046,2.947,1.8;-1.581,-.816,-2.495;-.233,-1.446,-1.545;.039,-.867,-3.197;-1.644,1.689,-3.127;.013,1.629,-3.717;-.439,2.801,-2.469;2.363,.087,2.008;4.386,-.728,2.353;-4.909,1.607,.316;6.184,.754,2.517;6.701,-.705,2.02;-4.431,2.719,-1.87;-4.464,1.159,-2.694;-5.951,1.843,-2.038;2.926,-2.228,1.097;6.441,-.511,-.732;2.78,-3.858,-.755;6.287,-2.145,-2.553;4.459,-3.821,-2.581;-7.47,-3.352,1.407;-6.323,-2.461,2.406;-5.533,-4.812,1.979;-5.597,-4.513,.227;-4.425,-3.651,1.216; g16 /usr/local/g16/l1.exe "/home/sgervasoni/bacampicillin_+1/geom/Gau-1472425.inp" -scrdir="/home/sgervasoni/bacampicillin_+1/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 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 3 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 11 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 29 29 31 32 32 32 33 33 33 13 14 17 20 23 20 21 23 30 30 32 30 13 15 17 16 21 43 12 22 46 47 16 34 15 18 19 20 35 17 36 37 38 39 40 41 42 22 24 44 25 45 26 27 48 49 50 28 51 29 52 31 53 31 54 55 33 56 57 58 59 60 1.8296 1.8633 1.2108 1.3632 1.4411 1.2228 1.2298 1.4437 1.3623 1.362 1.4316 1.2237 1.4657 1.4495 1.3642 1.47 1.3972 1.0167 1.1206 1.4659 1.0191 1.02 1.5343 1.0944 1.5435 1.5293 1.5346 1.4962 1.0985 1.5413 1.0969 1.0961 1.0964 1.096 1.0965 1.0971 1.0953 1.5246 1.5148 1.0965 1.522 1.0981 1.3828 1.3836 1.0919 1.0963 1.0959 1.3948 1.0863 1.3954 1.0847 1.3951 1.0866 1.3945 1.0867 1.0854 1.5137 1.0942 1.0959 1.0938 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 13 20 23 30 13 13 15 16 16 21 12 12 12 22 22 46 1 1 1 9 9 16 1 1 1 15 15 18 9 9 9 14 14 20 10 10 10 13 13 17 2 2 9 14 14 14 37 37 38 14 14 14 40 40 41 3 3 4 5 5 10 11 11 11 21 21 24 3 3 3 6 6 25 22 22 26 23 23 23 48 48 49 24 24 28 24 24 29 26 26 31 27 27 31 6 6 7 28 28 29 7 7 7 33 33 56 32 32 32 58 58 59 1 3 6 7 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 14 23 30 32 15 17 17 21 43 43 22 46 47 46 47 47 9 16 34 16 34 34 15 18 19 18 19 19 14 20 35 20 35 35 13 17 36 17 36 36 9 16 16 37 38 39 38 39 39 40 41 42 41 42 42 4 15 15 10 22 22 21 24 44 24 44 44 6 25 45 25 45 45 26 27 27 48 49 50 49 50 50 28 51 51 29 52 52 31 53 53 31 54 54 7 8 8 29 55 55 33 56 57 56 57 57 58 59 60 59 60 60 91.2062 117.2667 116.4192 115.579 119.0173 95.4797 125.1747 123.016 119.2531 117.7307 110.6985 110.6607 110.6827 109.4657 109.4672 105.7407 103.2712 116.8017 115.7793 87.5821 112.812 116.0128 103.6229 108.975 107.8736 111.4001 114.534 110.0707 107.5 107.1231 106.4984 115.3011 111.2751 108.6974 117.4874 113.9952 111.2467 85.8992 113.9325 112.0635 132.7843 135.7694 91.038 110.6363 111.8831 111.6685 107.2563 107.3661 107.8079 110.8798 111.4 112.4328 106.7004 107.4297 107.729 126.6395 109.3566 124.0039 123.8027 123.1881 113.0028 107.7644 112.3979 106.9311 110.8578 109.3841 109.3901 111.0012 109.0149 110.2112 107.0641 108.7721 110.7361 119.1872 119.1296 121.6831 113.6749 110.5511 110.4193 107.4928 107.3251 107.0978 119.1725 121.4257 119.4018 119.1281 122.6772 118.1844 120.0208 120.0044 119.9748 120.0301 120.0156 119.953 107.9859 126.0334 125.9807 119.9654 120.0115 120.0231 109.005 107.1567 111.8862 109.8294 111.6384 107.2034 110.8179 110.6981 111.0551 108.6953 108.5593 106.8912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 14 14 14 13 13 13 23 23 20 20 20 30 30 30 23 23 32 32 30 30 30 15 15 15 17 17 17 13 13 13 17 17 17 13 13 15 15 21 21 21 43 43 43 16 16 43 43 12 12 12 46 46 46 47 47 47 1 1 1 9 9 9 34 34 34 1 1 1 18 18 18 19 19 19 1 1 1 15 15 15 19 19 19 1 1 1 15 15 15 18 18 18 9 9 14 14 35 35 10 10 13 13 36 36 5 5 5 10 10 10 11 11 21 21 44 44 3 3 3 6 6 6 45 45 45 22 22 27 27 22 22 26 26 24 24 51 51 24 24 52 52 26 26 53 53 27 27 54 54 7 7 7 56 56 56 57 57 57 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 32 32 32 32 32 32 32 32 32 13 13 13 14 14 14 20 20 23 23 23 23 23 23 30 30 30 30 32 32 32 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 9 16 34 15 18 19 4 15 6 25 45 3 25 45 7 8 6 8 33 56 57 1 16 34 1 16 34 14 20 35 14 20 35 2 16 2 16 13 17 36 13 17 36 5 22 5 22 21 24 44 21 24 44 21 24 44 10 17 36 10 17 36 10 17 36 9 20 35 9 20 35 9 20 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 4 3 4 3 4 2 9 2 9 2 9 11 24 44 11 24 44 26 27 26 27 26 27 48 49 50 48 49 50 48 49 50 28 51 28 51 29 52 29 52 31 53 31 53 31 54 31 54 29 55 29 55 28 55 28 55 58 59 60 58 59 60 58 59 60 31.3319 125.3796 -92.4676 -36.3934 -155.1012 85.4145 0.0069 179.9968 179.0437 61.3492 -60.3826 62.438 -178.6868 -58.9836 -179.9938 0.0181 179.9889 -0.023 -89.9712 151.2246 33.9921 -18.9052 -135.8884 106.8243 116.7382 -0.2451 -117.5323 -8.153 -132.6273 111.1992 -129.7895 105.7362 -10.4373 -173.0961 0.2438 -41.5082 131.8317 73.4962 171.7384 -60.366 -106.3293 -8.0871 119.8085 -0.0224 -179.1306 179.8056 0.6974 -62.2664 60.1739 -179.7721 59.982 -177.5778 -57.5238 175.4566 -62.1031 57.9508 11.5396 -103.4393 144.2145 115.1954 0.2165 -112.1297 -130.5249 114.4962 2.1499 30.5655 149.9401 -85.6864 147.5866 -93.0389 31.3346 -86.6773 32.6972 157.0707 178.2537 58.7248 -62.2203 64.5343 -54.9946 -175.9397 -63.6363 176.8348 55.8897 177.6426 58.9682 -62.0714 -67.5713 173.7542 52.7146 58.8554 -59.8191 179.1414 -146.0315 33.9588 94.3861 -85.6236 -31.3243 148.6659 54.4253 -118.5656 172.7585 -0.2324 -73.0505 113.9586 34.3055 -89.0782 150.212 -146.5799 90.0363 -30.6735 149.2885 -30.6569 -90.0363 90.0182 30.6699 -149.2755 -71.774 49.2161 167.5498 168.0731 -70.9368 47.3969 49.6389 170.6289 -71.0373 -179.9723 0.1048 -0.0283 -179.9512 179.9424 -1.2473 -0.0016 178.8087 0.0167 -179.9438 179.9411 -0.0193 0.0432 179.645 -178.8207 0.7811 0.0244 -179.9246 179.9849 0.0359 -0.0546 179.8944 -179.6566 0.2924 -176.78 -56.0999 62.473 -59.6598 61.0203 179.5932 59.1103 179.7904 -61.6368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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-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 0.00001 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 -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 -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 3.46983 3.56115 2.28093 2.55820 2.72964 2.28316 2.32619 2.68883 2.56266 2.51303 2.75664 2.29155 2.78678 2.75061 2.63060 2.71075 2.54645 1.91424 1.96258 2.86341 1.93162 1.93437 2.95289 2.05993 2.99342 2.89483 2.90519 2.89209 2.06869 2.93950 2.06122 2.06714 2.06543 2.06617 2.06948 2.06343 2.06556 2.92901 2.85561 2.06496 2.85204 2.05763 2.64642 2.65400 2.06400 2.06472 2.06438 2.63695 2.05219 2.63380 2.05371 2.63713 2.05057 2.64097 2.05051 2.05119 2.86865 2.06126 2.06258 2.06804 2.06633 2.06531 1.58019 2.06464 2.02245 2.02930 2.06211 1.63424 2.16710 2.13882 2.06563 2.07868 1.85083 1.92447 1.89131 1.96389 1.95142 1.88105 1.81859 2.04968 1.95568 1.54207 2.01337 2.03500 1.81773 1.90051 1.90075 1.94194 1.96287 1.93521 1.88126 1.94727 1.88920 1.96694 1.90444 1.87312 2.08542 2.04270 1.89372 1.47013 1.96640 1.97907 2.30028 2.38007 1.60004 1.91126 1.94551 1.93091 1.89427 1.88358 1.89689 1.92564 1.91663 1.96008 1.87989 1.88851 1.89093 2.18459 1.90903 2.18947 2.18217 2.08546 2.01442 1.82206 1.96319 1.85234 2.03455 1.86181 1.91799 1.85236 1.92273 1.88995 1.88213 1.92616 1.98601 2.08465 2.11060 2.08783 1.91397 1.92655 1.91386 1.90678 1.89688 1.90550 2.09741 2.09157 2.09421 2.09437 2.10554 2.08325 2.09475 2.08938 2.09905 2.09666 2.08847 2.09804 1.87397 2.18695 2.22224 2.09533 2.09471 2.09314 1.94075 1.81103 1.89420 1.95093 1.95267 1.90836 1.90776 1.93583 1.93699 1.89031 1.88938 1.90240 0.59342 2.26233 -1.59502 -0.60138 -2.67464 1.49631 -0.13116 3.02495 -2.26638 1.98380 -0.19829 1.34028 -2.88276 -0.70372 -3.12429 0.02339 3.12628 -0.02156 -1.47128 2.71203 0.68372 -0.44846 -2.50654 1.70288 1.85952 -0.19857 -2.27233 -0.00277 -2.17109 2.05493 -2.04041 2.07445 0.01729 -2.87018 0.19949 -0.63769 2.43198 2.31922 -2.23352 0.03286 -0.83458 0.89586 -3.12095 -0.03807 3.05195 3.11582 -0.07735 0.29247 2.51433 -1.67094 2.39775 -1.66358 0.43434 -1.76555 0.45631 2.55423 0.40015 -1.65740 2.65406 2.23557 0.17801 -1.79370 -1.99346 2.23217 0.26045 0.44016 2.59657 -1.60769 2.48490 -1.64187 0.43705 -1.61517 0.54124 2.62016 3.09674 1.00039 -1.11247 1.10305 -0.99330 -3.10616 -1.09546 3.09138 0.97852 3.09546 1.02592 -1.07931 -1.18217 3.03147 0.92624 1.00462 -1.06493 3.11303 -2.82605 0.33011 1.33781 -1.78922 -0.75924 2.39692 0.77630 -2.28757 2.87516 -0.18871 -1.44925 1.77006 -0.21585 -2.39291 1.74077 2.97426 0.79720 -1.35231 1.88932 -1.23633 -2.29039 0.86714 -0.17023 2.98730 -1.12418 0.97746 3.07744 -3.13850 -1.03686 1.06312 1.00189 3.10353 -1.07967 -3.12532 0.01590 0.00054 -3.14142 3.11891 -0.03159 -0.00672 3.12597 0.00534 -3.13870 -3.13588 0.00326 0.00702 -3.14145 -3.12578 0.00894 -0.00507 3.14026 3.13899 0.00113 -0.00113 3.13674 -3.13580 0.00206 -3.07371 -0.99062 1.12682 -1.05868 1.02441 -3.14134 1.08825 -3.11185 -0.99440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000125 0.000022 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.615521e-12 Optimization completed on the basis of negligible forces. -- 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 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 3 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 11 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 29 29 31 32 32 32 33 33 33 13 14 17 20 23 20 21 23 30 30 32 30 13 15 17 16 21 43 12 22 46 47 16 34 15 18 19 20 35 17 36 37 38 39 40 41 42 22 24 44 25 45 26 27 48 49 50 28 51 29 52 31 53 31 54 55 33 56 57 58 59 60 1.8362 1.8845 1.207 1.3537 1.4445 1.2082 1.231 1.4229 1.3561 1.3298 1.4588 1.2126 1.4747 1.4556 1.3921 1.4345 1.3475 1.013 1.0386 1.5153 1.0222 1.0236 1.5626 1.0901 1.584 1.5319 1.5374 1.5304 1.0947 1.5555 1.0907 1.0939 1.093 1.0934 1.0951 1.0919 1.093 1.55 1.5111 1.0927 1.5092 1.0889 1.4004 1.4044 1.0922 1.0926 1.0924 1.3954 1.086 1.3937 1.0868 1.3955 1.0851 1.3975 1.0851 1.0854 1.518 1.0908 1.0915 1.0944 1.0935 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 13 20 23 30 13 13 15 16 16 21 12 12 12 22 22 46 1 1 1 9 9 16 1 1 1 15 15 18 9 9 9 14 14 20 10 10 10 13 13 17 2 2 9 14 14 14 37 37 38 14 14 14 40 40 41 3 3 4 5 5 10 11 11 11 21 21 24 3 3 3 6 6 25 22 22 26 23 23 23 48 48 49 24 24 28 24 24 29 26 26 31 27 27 31 6 6 7 28 28 29 7 7 7 33 33 56 32 32 32 58 58 59 1 3 6 7 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 14 23 30 32 15 17 17 21 43 43 22 46 47 46 47 47 9 16 34 16 34 34 15 18 19 18 19 19 14 20 35 20 35 35 13 17 36 17 36 36 9 16 16 37 38 39 38 39 39 40 41 42 41 42 42 4 15 15 10 22 22 21 24 44 24 44 44 6 25 45 25 45 45 26 27 27 48 49 50 49 50 50 28 51 51 29 52 52 31 53 53 31 54 54 7 8 8 29 55 55 33 56 57 56 57 57 58 59 60 59 60 60 90.5385 118.2954 115.8776 116.2702 118.1503 93.6349 124.1657 122.5452 118.3519 119.0994 106.0446 110.264 108.3643 112.5225 111.8083 107.7762 104.1974 117.4378 112.0525 88.3539 115.3575 116.5969 104.1481 108.8912 108.905 111.2652 112.464 110.8794 107.7885 111.5704 108.2433 112.6976 109.1163 107.3222 119.4855 117.038 108.5024 84.2325 112.6662 113.3925 131.7964 136.3677 91.6757 109.5073 111.4694 110.6327 108.5338 107.9212 108.6836 110.3313 109.8147 112.3041 107.7097 108.2035 108.3424 125.1678 109.3793 125.4472 125.0294 119.488 115.4179 104.3964 112.4826 106.1313 116.5712 106.6739 109.893 106.1325 110.1643 108.286 107.8384 110.3611 113.7901 119.4416 120.9282 119.6239 109.6622 110.3834 109.6562 109.2502 108.6834 109.1769 120.1725 119.8382 119.9893 119.9985 120.6383 119.3612 120.0202 119.7128 120.2668 120.1295 119.6603 120.209 107.3708 125.303 127.3252 120.0536 120.0178 119.9283 111.1968 103.7641 108.5297 111.7801 111.8796 109.3407 109.3066 110.915 110.9813 108.3067 108.2535 108.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 14 14 14 13 13 13 23 23 20 20 20 30 30 30 23 23 32 32 30 30 30 15 15 15 17 17 17 13 13 13 17 17 17 13 13 15 15 21 21 21 43 43 43 16 16 43 43 12 12 12 46 46 46 47 47 47 1 1 1 9 9 9 34 34 34 1 1 1 18 18 18 19 19 19 1 1 1 15 15 15 19 19 19 1 1 1 15 15 15 18 18 18 9 9 14 14 35 35 10 10 13 13 36 36 5 5 5 10 10 10 11 11 21 21 44 44 3 3 3 6 6 6 45 45 45 22 22 27 27 22 22 26 26 24 24 51 51 24 24 52 52 26 26 53 53 27 27 54 54 7 7 7 56 56 56 57 57 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 32 32 32 32 32 32 32 32 13 13 13 14 14 14 20 20 23 23 23 23 23 23 30 30 30 30 32 32 32 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 9 16 34 15 18 19 4 15 6 25 45 3 25 45 7 8 6 8 33 56 57 1 16 34 1 16 34 14 20 35 14 20 35 2 16 2 16 13 17 36 13 17 36 5 22 5 22 21 24 44 21 24 44 21 24 44 10 17 36 10 17 36 10 17 36 9 20 35 9 20 35 9 20 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 4 3 4 3 4 2 9 2 9 2 9 11 24 44 11 24 44 26 27 26 27 26 27 48 49 50 48 49 50 48 49 50 28 51 28 51 29 52 29 52 31 53 31 53 31 54 31 54 29 55 29 55 28 55 28 55 58 59 60 58 59 60 58 59 34.0003 129.6222 -91.3879 -34.4562 -153.2453 85.7327 -7.5144 173.3172 -129.8541 113.663 -11.3617 76.7927 -165.1699 -40.3198 -179.0085 1.3403 179.1227 -1.2352 -84.2982 155.3881 39.1742 -25.6951 -143.6144 97.5675 106.5423 -11.377 -130.1951 -0.1583 -124.394 117.7391 -116.9067 118.8576 0.9906 -164.4493 11.4297 -36.5367 139.3423 132.8812 -127.9718 1.882 -47.8184 51.3286 -178.8176 -2.1812 174.8638 178.5234 -4.4316 16.7571 144.0601 -95.7383 137.3807 -95.3163 24.8853 -101.1587 26.1443 146.346 22.9271 -94.9622 152.0667 128.0887 10.1994 -102.7717 -114.2167 127.894 14.9229 25.2191 148.7723 -92.1141 142.3741 -94.0727 25.041 -92.5429 31.0103 150.124 177.4301 57.3179 -63.74 63.2001 -56.9121 -177.9701 -62.765 177.1229 56.0649 177.3571 58.7809 -61.84 -67.7335 173.6904 53.0695 57.5604 -61.0158 178.3633 -161.9207 18.9137 76.6504 -102.5151 -43.5015 137.333 44.4789 -131.0681 164.7348 -10.8122 -83.0358 101.4172 -12.3671 -137.1035 99.7388 170.4126 45.6761 -77.4815 108.2499 -70.8369 -131.23 49.6832 -9.754 171.1592 -64.4106 56.0044 176.3245 -179.8226 -59.4076 60.9125 57.4042 177.8192 -61.8607 -179.0678 0.911 0.0311 -179.9901 178.7001 -1.81 -0.385 179.1048 0.3061 -179.8345 -179.6726 0.1868 0.4023 -179.9917 -179.094 0.512 -0.2904 179.9234 179.851 0.0648 -0.0645 179.7219 -179.6683 0.1181 -176.1106 -56.7583 64.5621 -60.658 58.6942 -179.9854 62.3522 -178.2956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 438.3055999999997 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1.96563 1.97029 1.97343 1.97964 1.98521 1.98791 1.99420 1.99650 2.00498 2.02673 2.03044 2.03174 2.03581 2.03711 2.04200 2.04362 2.05471 2.05523 2.05877 2.06525 2.06830 2.07393 2.08147 2.08922 2.09525 2.10717 2.11184 2.11498 2.12406 2.12891 2.13515 2.14223 2.14817 2.15443 2.16320 2.16724 2.17722 2.18476 2.18849 2.19729 2.21728 2.23034 2.24652 2.24992 2.25358 2.26610 2.27272 2.28201 2.28941 2.29543 2.30416 2.31693 2.33487 2.34026 2.34236 2.35427 2.36099 2.37455 2.38145 2.38474 2.39766 2.39915 2.41048 2.41501 2.42113 2.42432 2.43027 2.43868 2.44403 2.47044 2.47359 2.48083 2.48955 2.49440 2.49708 2.50685 2.51070 2.51786 2.53015 2.53486 2.54840 2.55085 2.57295 2.57650 2.57903 2.58510 2.59558 2.60013 2.60965 2.61910 2.62186 2.62718 2.63663 2.64156 2.64818 2.65250 2.66086 2.67764 2.68426 2.68969 2.69509 2.70010 2.70635 2.71176 2.71556 2.72491 2.73141 2.73965 2.74138 2.74678 2.75441 2.76292 2.78462 2.78861 2.79459 2.80138 2.81977 2.83022 2.84216 2.85123 2.86121 2.86732 2.87183 2.88243 2.88378 2.89035 2.90126 2.90695 2.91577 2.92682 2.93049 2.94505 2.94731 2.94999 2.98192 2.99681 3.00624 3.03831 3.04101 3.05094 3.09504 3.10607 3.12566 3.14728 3.15485 3.17686 3.18198 3.18699 3.20005 3.20939 3.22913 3.23653 3.23670 3.24196 3.29514 3.30813 3.31028 3.33387 3.34896 3.36476 3.38976 3.39579 3.40049 3.41535 3.42352 3.43181 3.44015 3.44626 3.46810 3.47326 3.47912 3.49129 3.49259 3.50727 3.51701 3.87937 3.92599 3.97219 4.02626 4.05759 4.11882 4.13406 4.14371 4.14935 4.16156 4.18118 4.19811 4.21591 4.25117 4.32310 4.33431 4.36915 4.38401 4.41036 4.42135 4.43179 4.45206 4.49577 4.50996 4.56315 4.59859 4.61082 4.63979 4.64353 4.68492 4.79323 4.81867 4.87842 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 51 52 53 54 55 56 57 58 59 60 S O O O O O O O N N N H 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 H H H H H H H 0.087564 -0.490156 -0.482503 -0.490752 -0.547215 -0.477671 -0.470484 -0.512450 -0.429820 -0.498444 -0.509529 0.369400 -0.073977 -0.148294 0.000787 -0.045486 0.587556 -0.317523 -0.316048 0.661329 0.654728 -0.155060 0.368730 0.079606 -0.345296 -0.115699 -0.118822 -0.093592 -0.094273 0.823671 -0.084598 0.029293 -0.338862 0.177819 0.167147 0.191702 0.138387 0.131775 0.132810 0.131813 0.136056 0.131222 0.313609 0.221026 0.154878 0.383887 0.373593 0.141953 0.140289 0.142979 0.126605 0.128987 0.122039 0.123053 0.121178 0.137350 0.138007 0.128301 0.127965 0.129462 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 24.5043 -5.0979 3.0175 25.2102 -10.9674 -177.0132 -154.5461 -14.7313 51.1481 -15.7834 103.2082 -62.8376 -40.3706 -14.7313 51.1481 -15.7834 822.2433 -4.2685 82.9629 46.4492 -121.0021 351.4849 122.2605 -18.8171 20.8050 31.2871 -13053.9712 -2357.7084 -3367.2751 271.1627 1461.8267 570.7451 274.6292 210.7175 201.1154 -3325.9062 -2466.4221 -947.7001 -387.5467 -122.9897 79.7905 0 -1906.0561091 8.95E-10 1.484E-6 76.7327613,-46.7182447,-30.0145166,-10.9523971,38.0273396,-11.7345957 C01 [X(C21H28N3O7S1)] 9.8092824 -1.8472824 1.3041889 0.000000741 0.000000675 0.000000914 -0.000000873 -0.000001296 -0.000000226 0.000000617 0.000001369 -0.000000834 0.000000543 0.000000565 0.000000558 -0.000000760 -0.000002444 0.000002384 0.000000291 0.000001455 -0.000002011 -0.000000590 0.000000585 -0.000003095 -0.000000467 0.000000019 -0.000001525 0.000000104 -0.000000094 0.000000651 -0.000000438 -0.000001241 0.000001263 -0.000001114 -0.000002791 0.000002245 -0.000001018 -0.000003081 0.000002599 0.000000318 -0.000000145 0.000001488 0.000000881 0.000001297 0.000000295 0.000000342 0.000000524 -0.000000092 -0.000000173 -0.000001129 0.000001344 -0.000000435 -0.000000998 0.000000494 0.000000929 0.000001843 -0.000000617 0.000001399 0.000001825 0.000000914 0.000000438 0.000000827 -0.000000082 -0.000000628 -0.000001934 0.000001798 -0.000000797 -0.000002156 0.000001544 0.000000571 0.000001560 -0.000001081 -0.000000411 -0.000001280 0.000001272 0.000001247 0.000002547 -0.000001089 -0.000000605 -0.000001212 0.000000529 0.000000112 -0.000000824 0.000001986 -0.000000223 -0.000000539 0.000000321 0.000000513 -0.000000076 0.000001818 -0.000000279 0.000000715 -0.000002263 0.000000349 0.000000092 0.000000941 -0.000001225 -0.000000217 -0.000003366 -0.000001493 -0.000000658 -0.000003486 0.000000641 -0.000000041 0.000002107 0.000000049 0.000000420 -0.000000709 -0.000000353 -0.000001519 0.000001951 0.000001009 0.000002164 -0.000001040 0.000000563 0.000001468 -0.000001081 0.000001298 0.000002327 -0.000000433 0.000001530 0.000002210 0.000000534 0.000001761 0.000002271 0.000001155 0.000001378 0.000001459 0.000001553 -0.000000323 -0.000000902 0.000000715 -0.000001228 -0.000002393 0.000000832 0.000000548 0.000001189 -0.000000631 -0.000001362 -0.000003236 0.000001994 -0.000000682 -0.000002532 0.000002764 0.000001513 0.000002644 -0.000000354 0.000001299 0.000002893 -0.000001558 0.000001249 0.000002711 -0.000001300 -0.000001023 -0.000001644 -0.000000044 0.000000276 -0.000000882 0.000002604 -0.000000354 -0.000000418 -0.000000337 0.000000940 0.000000329 0.000002330 0.000000629 0.000000574 0.000000854 -0.000001308 -0.000000062 -0.000004054 -0.000001250 -0.000000583 -0.000002859 -0.000001931 -0.000001227 -0.000003766 -0.000001397 -0.000000242 -0.000004005 -0.000001337 -0.000000759 -0.000002816 438.3055999999997 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;2;3;4;5;6;7;8;1;12;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/rA:60nS0O0O0O0O0O0O0O0N0N0N0H0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2361,.5185,-1.7153;-.3241,-.4346,2.0763;-3.592,.513,-1.2816;-2.8257,2.393,-.2543;3.9416,1.2824,2.636;-5.7352,-.1246,-.7785;-6.4354,-1.4198,.8079;-5.0444,.3008,1.355;-.378,1.101,.2671;2.6791,.1452,1.1036;6.0257,-.2319,2.5498;5.6683,.574,3.0988;.9435,1.5403,-.2181;-.6052,.5458,-2.1155;-1.31,.5347,-.6969;1.5554,1.0364,1.1285;.1528,.3999,1.3462;-.9565,-.7094,-2.9203;-.9216,1.818,-2.9187;-2.6452,1.2826,-.695;3.7696,.332,1.8728;4.8313,-.7953,1.8069;-4.9615,.9714,-1.2526;5.1938,-1.3028,.4304;-5.4303,1.2983,-2.6494;5.2133,-2.682,.1884;5.5291,-.4119,-.6022;5.5647,-3.1681,-1.0716;5.8866,-.9023,-1.8569;-5.6759,-.3575,.5561;5.9041,-2.2797,-2.0929;-6.4947,-1.856,2.1986;-5.3232,-2.7586,2.5412;1.0335,2.6066,-.4263;-1.5159,-.5007,-.4071;1.774,1.8499,1.8214;-2.0321,-.7268,-3.119;-.6885,-1.62,-2.3785;-.4367,-.7084,-3.8822;-1.9786,1.8345,-3.2045;-.3292,1.8336,-3.8358;-.7061,2.729,-2.3545;2.6413,-.6597,.4896;4.4536,-1.618,2.4189;-5.0269,1.809,-.56;6.4602,-.9182,3.1703;6.7464,.1094,1.9079;-4.852,2.1365,-3.0444;-5.3051,.4334,-3.3051;-6.4853,1.5812,-2.6262;4.9544,-3.374,.9843;5.5054,.6619,-.4367;5.5748,-4.2381,-1.2517;6.1448,-.2091,-2.6507;6.1786,-2.6578,-3.0726;-7.4461,-2.3854,2.2642;-6.5279,-.9722,2.8383;-5.4348,-3.1226,3.5672;-5.2875,-3.6227,1.8721;-4.3773,-2.2155,2.4717; Gaussian 16 GINC-ENVY 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 0 0 0 0 0 0 0 0 0 0 438.3055999999997 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;2;3;4;5;6;7;8;1;12;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/rA:60nS0O0O0O0O0O0O0O0N0N0N0H0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2361,.5185,-1.7153;-.3241,-.4346,2.0763;-3.592,.513,-1.2816;-2.8257,2.393,-.2543;3.9416,1.2824,2.636;-5.7352,-.1246,-.7785;-6.4354,-1.4198,.8079;-5.0444,.3008,1.355;-.378,1.101,.2671;2.6791,.1452,1.1036;6.0257,-.2319,2.5498;5.6683,.574,3.0988;.9435,1.5403,-.2181;-.6052,.5458,-2.1155;-1.31,.5347,-.6969;1.5554,1.0364,1.1285;.1528,.3999,1.3462;-.9565,-.7094,-2.9203;-.9216,1.818,-2.9187;-2.6452,1.2826,-.695;3.7696,.332,1.8728;4.8313,-.7953,1.8069;-4.9615,.9714,-1.2526;5.1938,-1.3028,.4304;-5.4303,1.2983,-2.6494;5.2133,-2.682,.1884;5.5291,-.4119,-.6022;5.5647,-3.1681,-1.0716;5.8866,-.9023,-1.8569;-5.6759,-.3575,.5561;5.9041,-2.2797,-2.0929;-6.4947,-1.856,2.1986;-5.3232,-2.7586,2.5412;1.0335,2.6066,-.4263;-1.5159,-.5007,-.4071;1.774,1.8499,1.8214;-2.0321,-.7268,-3.119;-.6885,-1.62,-2.3785;-.4367,-.7084,-3.8822;-1.9786,1.8345,-3.2045;-.3292,1.8336,-3.8358;-.7061,2.729,-2.3545;2.6413,-.6597,.4896;4.4536,-1.618,2.4189;-5.0269,1.809,-.56;6.4602,-.9182,3.1703;6.7464,.1094,1.9079;-4.852,2.1365,-3.0444;-5.3051,.4334,-3.3051;-6.4853,1.5812,-2.6262;4.9544,-3.374,.9843;5.5054,.6619,-.4367;5.5748,-4.2381,-1.2517;6.1448,-.2091,-2.6507;6.1786,-2.6578,-3.0726;-7.4461,-2.3854,2.2642;-6.5279,-.9722,2.8383;-5.4348,-3.1226,3.5672;-5.2875,-3.6227,1.8721;-4.3773,-2.2155,2.4717; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 1 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 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 3 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 11 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 29 29 31 32 32 32 33 33 33 13 14 17 20 23 20 21 23 30 30 32 30 13 15 17 16 21 43 12 22 46 47 16 34 15 18 19 20 35 17 36 37 38 39 40 41 42 22 24 44 25 45 26 27 48 49 50 28 51 29 52 31 53 31 54 55 33 56 57 58 59 60 1.8362 1.8845 1.207 1.3537 1.4445 1.2082 1.231 1.4229 1.3561 1.3298 1.4588 1.2126 1.4747 1.4556 1.3921 1.4345 1.3475 1.013 1.0386 1.5153 1.0222 1.0236 1.5626 1.0901 1.584 1.5319 1.5374 1.5304 1.0947 1.5555 1.0907 1.0939 1.093 1.0934 1.0951 1.0919 1.093 1.55 1.5111 1.0927 1.5092 1.0889 1.4004 1.4044 1.0922 1.0926 1.0924 1.3954 1.086 1.3937 1.0868 1.3955 1.0851 1.3975 1.0851 1.0854 1.518 1.0908 1.0915 1.0944 1.0935 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 13 20 23 30 13 13 15 16 16 21 12 12 12 22 22 46 1 1 1 9 9 16 1 1 1 15 15 18 9 9 9 14 14 20 10 10 10 13 13 17 2 2 9 14 14 14 37 37 38 14 14 14 40 40 41 3 3 4 5 5 10 11 11 11 21 21 24 3 3 3 6 6 25 22 22 26 23 23 23 48 48 49 24 24 28 24 24 29 26 26 31 27 27 31 6 6 7 28 28 29 7 7 7 33 33 56 32 32 32 58 58 59 1 3 6 7 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 14 23 30 32 15 17 17 21 43 43 22 46 47 46 47 47 9 16 34 16 34 34 15 18 19 18 19 19 14 20 35 20 35 35 13 17 36 17 36 36 9 16 16 37 38 39 38 39 39 40 41 42 41 42 42 4 15 15 10 22 22 21 24 44 24 44 44 6 25 45 25 45 45 26 27 27 48 49 50 49 50 50 28 51 51 29 52 52 31 53 53 31 54 54 7 8 8 29 55 55 33 56 57 56 57 57 58 59 60 59 60 60 90.5385 118.2954 115.8776 116.2702 118.1503 93.6349 124.1657 122.5452 118.3519 119.0994 106.0446 110.264 108.3643 112.5225 111.8083 107.7762 104.1974 117.4378 112.0525 88.3539 115.3575 116.5969 104.1481 108.8912 108.905 111.2652 112.464 110.8794 107.7885 111.5704 108.2433 112.6976 109.1163 107.3222 119.4855 117.038 108.5024 84.2325 112.6662 113.3925 131.7964 136.3677 91.6757 109.5073 111.4694 110.6327 108.5338 107.9212 108.6836 110.3313 109.8147 112.3041 107.7097 108.2035 108.3424 125.1678 109.3793 125.4472 125.0294 119.488 115.4179 104.3964 112.4826 106.1313 116.5712 106.6739 109.893 106.1325 110.1643 108.286 107.8384 110.3611 113.7901 119.4416 120.9282 119.6239 109.6622 110.3834 109.6562 109.2502 108.6834 109.1769 120.1725 119.8382 119.9893 119.9985 120.6383 119.3612 120.0202 119.7128 120.2668 120.1295 119.6603 120.209 107.3708 125.303 127.3252 120.0536 120.0178 119.9283 111.1968 103.7641 108.5297 111.7801 111.8796 109.3407 109.3066 110.915 110.9813 108.3067 108.2535 108.9992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 14 14 14 13 13 13 23 23 20 20 20 30 30 30 23 23 32 32 30 30 30 15 15 15 17 17 17 13 13 13 17 17 17 13 13 15 15 21 21 21 43 43 43 16 16 43 43 12 12 12 46 46 46 47 47 47 1 1 1 9 9 9 34 34 34 1 1 1 18 18 18 19 19 19 1 1 1 15 15 15 19 19 19 1 1 1 15 15 15 18 18 18 9 9 14 14 35 35 10 10 13 13 36 36 5 5 5 10 10 10 11 11 21 21 44 44 3 3 3 6 6 6 45 45 45 22 22 27 27 22 22 26 26 24 24 51 51 24 24 52 52 26 26 53 53 27 27 54 54 7 7 7 56 56 56 57 57 57 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 32 32 32 32 32 32 32 32 32 13 13 13 14 14 14 20 20 23 23 23 23 23 23 30 30 30 30 32 32 32 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 9 16 34 15 18 19 4 15 6 25 45 3 25 45 7 8 6 8 33 56 57 1 16 34 1 16 34 14 20 35 14 20 35 2 16 2 16 13 17 36 13 17 36 5 22 5 22 21 24 44 21 24 44 21 24 44 10 17 36 10 17 36 10 17 36 9 20 35 9 20 35 9 20 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 4 3 4 3 4 2 9 2 9 2 9 11 24 44 11 24 44 26 27 26 27 26 27 48 49 50 48 49 50 48 49 50 28 51 28 51 29 52 29 52 31 53 31 53 31 54 31 54 29 55 29 55 28 55 28 55 58 59 60 58 59 60 58 59 60 34.0003 129.6222 -91.3879 -34.4562 -153.2453 85.7327 -7.5144 173.3172 -129.8541 113.663 -11.3617 76.7927 -165.1699 -40.3198 -179.0085 1.3403 179.1227 -1.2352 -84.2982 155.3881 39.1742 -25.6951 -143.6144 97.5675 106.5423 -11.377 -130.1951 -0.1583 -124.394 117.7391 -116.9067 118.8576 0.9906 -164.4493 11.4297 -36.5367 139.3423 132.8812 -127.9718 1.882 -47.8184 51.3286 -178.8176 -2.1812 174.8638 178.5234 -4.4316 16.7571 144.0601 -95.7383 137.3807 -95.3163 24.8853 -101.1587 26.1443 146.346 22.9271 -94.9622 152.0667 128.0887 10.1994 -102.7717 -114.2167 127.894 14.9229 25.2191 148.7723 -92.1141 142.3741 -94.0727 25.041 -92.5429 31.0103 150.124 177.4301 57.3179 -63.74 63.2001 -56.9121 -177.9701 -62.765 177.1229 56.0649 177.3571 58.7809 -61.84 -67.7335 173.6904 53.0695 57.5604 -61.0158 178.3633 -161.9207 18.9137 76.6504 -102.5151 -43.5015 137.333 44.4789 -131.0681 164.7348 -10.8122 -83.0358 101.4172 -12.3671 -137.1035 99.7388 170.4126 45.6761 -77.4815 108.2499 -70.8369 -131.23 49.6832 -9.754 171.1592 -64.4106 56.0044 176.3245 -179.8226 -59.4076 60.9125 57.4042 177.8192 -61.8607 -179.0678 0.911 0.0311 -179.9901 178.7001 -1.81 -0.385 179.1048 0.3061 -179.8345 -179.6726 0.1868 0.4023 -179.9917 -179.094 0.512 -0.2904 179.9234 179.851 0.0648 -0.0645 179.7219 -179.6683 0.1181 -176.1106 -56.7583 64.5621 -60.658 58.6942 -179.9854 62.3522 -178.2956 -56.9752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00155 0.00157 0.00257 0.00267 0.00273 0.00280 0.00309 0.00353 0.00393 0.00488 0.00504 0.00541 0.00639 0.00786 0.01190 0.01330 0.01497 0.01517 0.01568 0.01731 0.01781 0.01868 0.01967 0.02125 0.02372 0.02568 0.02736 0.02756 0.02814 0.02829 0.03507 0.03665 0.03977 0.04074 0.04271 0.04329 0.04381 0.04415 0.04425 0.04456 0.04522 0.04528 0.04557 0.04579 0.04645 0.04721 0.04760 0.04896 0.04963 0.04973 0.05206 0.05447 0.05589 0.05879 0.06023 0.06035 0.06405 0.06639 0.06918 0.07261 0.07773 0.09698 0.09848 0.10090 0.10719 0.10950 0.11580 0.11877 0.12016 0.12188 0.12238 0.12326 0.12385 0.12411 0.12530 0.12554 0.12651 0.12848 0.12909 0.13023 0.13175 0.13340 0.13383 0.14239 0.14414 0.14724 0.15072 0.15187 0.15680 0.15927 0.16721 0.16907 0.17155 0.17228 0.17589 0.17777 0.18454 0.18755 0.19244 0.19430 0.19841 0.19890 0.20288 0.20540 0.20818 0.21511 0.22242 0.22622 0.22770 0.23831 0.24063 0.24362 0.24807 0.25193 0.26512 0.27610 0.27808 0.28440 0.29009 0.29649 0.30003 0.30290 0.30547 0.30979 0.31913 0.32222 0.32969 0.33686 0.33794 0.33989 0.34143 0.34173 0.34173 0.34251 0.34326 0.34515 0.34546 0.34612 0.34637 0.34722 0.34806 0.34865 0.34871 0.34917 0.35090 0.35280 0.35840 0.35956 0.36129 0.36192 0.36297 0.36460 0.36545 0.36961 0.38751 0.38798 0.41225 0.41403 0.42031 0.43524 0.44227 0.45733 0.46141 0.46907 0.47090 0.48662 0.51035 0.51647 0.54137 0.80033 0.86810 0.87644 0.88674 Angle between quadratic step and forces= 78.73 degrees. 1 2 0.00000739 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 R55 R56 R57 R58 R59 R60 R61 R62 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 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 D155 D156 D157 D158 3.46983 3.56115 2.28093 2.55820 2.72964 2.28316 2.32619 2.68883 2.56266 2.51303 2.75664 2.29155 2.78678 2.75060 2.63060 2.71075 2.54645 1.91424 1.96258 2.86341 1.93162 1.93437 2.95289 2.05993 2.99342 2.89483 2.90519 2.89209 2.06869 2.93950 2.06122 2.06714 2.06543 2.06617 2.06948 2.06343 2.06556 2.92901 2.85561 2.06496 2.85204 2.05763 2.64642 2.65400 2.06400 2.06472 2.06438 2.63695 2.05219 2.63380 2.05371 2.63713 2.05057 2.64097 2.05051 2.05119 2.86865 2.06126 2.06258 2.06804 2.06633 2.06531 1.58019 2.06464 2.02245 2.02930 2.06211 1.63424 2.16710 2.13882 2.06563 2.07868 1.85083 1.92447 1.89131 1.96389 1.95142 1.88105 1.81859 2.04968 1.95569 1.54207 2.01337 2.03500 1.81773 1.90051 1.90075 1.94194 1.96287 1.93521 1.88126 1.94727 1.88920 1.96694 1.90444 1.87313 2.08542 2.04270 1.89372 1.47013 1.96640 1.97907 2.30028 2.38007 1.60004 1.91126 1.94551 1.93091 1.89427 1.88358 1.89689 1.92564 1.91663 1.96008 1.87989 1.88851 1.89093 2.18459 1.90903 2.18947 2.18217 2.08546 2.01442 1.82206 1.96319 1.85234 2.03455 1.86181 1.91799 1.85236 1.92273 1.88995 1.88213 1.92616 1.98601 2.08465 2.11060 2.08783 1.91397 1.92655 1.91386 1.90678 1.89688 1.90550 2.09741 2.09157 2.09421 2.09437 2.10554 2.08325 2.09475 2.08938 2.09905 2.09666 2.08847 2.09804 1.87397 2.18695 2.22224 2.09533 2.09471 2.09314 1.94075 1.81102 1.89420 1.95093 1.95267 1.90836 1.90776 1.93583 1.93699 1.89031 1.88938 1.90240 0.59342 2.26233 -1.59502 -0.60137 -2.67463 1.49632 -0.13115 3.02496 -2.26638 1.98379 -0.19830 1.34028 -2.88276 -0.70371 -3.12429 0.02339 3.12628 -0.02156 -1.47128 2.71203 0.68372 -0.44846 -2.50654 1.70287 1.85951 -0.19857 -2.27233 -0.00276 -2.17108 2.05493 -2.04041 2.07446 0.01729 -2.87018 0.19949 -0.63769 2.43198 2.31922 -2.23353 0.03285 -0.83459 0.89585 -3.12096 -0.03807 3.05195 3.11582 -0.07735 0.29247 2.51432 -1.67095 2.39774 -1.66358 0.43433 -1.76555 0.45630 2.55422 0.40015 -1.65740 2.65406 2.23557 0.17801 -1.79370 -1.99346 2.23217 0.26045 0.44016 2.59657 -1.60769 2.48490 -1.64188 0.43705 -1.61518 0.54123 2.62016 3.09674 1.00039 -1.11247 1.10305 -0.99330 -3.10616 -1.09546 3.09138 0.97852 3.09546 1.02592 -1.07931 -1.18217 3.03147 0.92624 1.00462 -1.06493 3.11303 -2.82605 0.33011 1.33780 -1.78923 -0.75924 2.39691 0.77630 -2.28757 2.87516 -0.18871 -1.44925 1.77006 -0.21585 -2.39291 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0.97746 3.07744 -3.13850 -1.03686 1.06312 1.00189 3.10353 -1.07967 -3.12532 0.01590 0.00054 -3.14142 3.11891 -0.03159 -0.00672 3.12597 0.00534 -3.13870 -3.13588 0.00326 0.00702 -3.14145 -3.12578 0.00894 -0.00507 3.14026 3.13899 0.00113 -0.00113 3.13674 -3.13580 0.00206 -3.07371 -0.99062 1.12682 -1.05868 1.02441 -3.14134 1.08825 -3.11185 -0.99441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000032 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.221038e-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 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 3 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 11 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 29 29 31 32 32 32 33 33 33 13 14 17 20 23 20 21 23 30 30 32 30 13 15 17 16 21 43 12 22 46 47 16 34 15 18 19 20 35 17 36 37 38 39 40 41 42 22 24 44 25 45 26 27 48 49 50 28 51 29 52 31 53 31 54 55 33 56 57 58 59 60 1.8362 1.8845 1.207 1.3537 1.4445 1.2082 1.231 1.4229 1.3561 1.3298 1.4588 1.2126 1.4747 1.4556 1.3921 1.4345 1.3475 1.013 1.0386 1.5153 1.0222 1.0236 1.5626 1.0901 1.584 1.5319 1.5374 1.5304 1.0947 1.5555 1.0907 1.0939 1.093 1.0934 1.0951 1.0919 1.093 1.55 1.5111 1.0927 1.5092 1.0889 1.4004 1.4044 1.0922 1.0926 1.0924 1.3954 1.086 1.3937 1.0868 1.3955 1.0851 1.3975 1.0851 1.0854 1.518 1.0908 1.0915 1.0944 1.0935 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 13 20 23 30 13 13 15 16 16 21 12 12 12 22 22 46 1 1 1 9 9 16 1 1 1 15 15 18 9 9 9 14 14 20 10 10 10 13 13 17 2 2 9 14 14 14 37 37 38 14 14 14 40 40 41 3 3 4 5 5 10 11 11 11 21 21 24 3 3 3 6 6 25 22 22 26 23 23 23 48 48 49 24 24 28 24 24 29 26 26 31 27 27 31 6 6 7 28 28 29 7 7 7 33 33 56 32 32 32 58 58 59 1 3 6 7 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 14 23 30 32 15 17 17 21 43 43 22 46 47 46 47 47 9 16 34 16 34 34 15 18 19 18 19 19 14 20 35 20 35 35 13 17 36 17 36 36 9 16 16 37 38 39 38 39 39 40 41 42 41 42 42 4 15 15 10 22 22 21 24 44 24 44 44 6 25 45 25 45 45 26 27 27 48 49 50 49 50 50 28 51 51 29 52 52 31 53 53 31 54 54 7 8 8 29 55 55 33 56 57 56 57 57 58 59 60 59 60 60 90.5385 118.2954 115.8776 116.2702 118.1503 93.6349 124.1657 122.5452 118.3519 119.0994 106.0446 110.264 108.3643 112.5225 111.8083 107.7762 104.1974 117.4378 112.0525 88.3539 115.3575 116.5969 104.1481 108.8912 108.905 111.2652 112.464 110.8794 107.7885 111.5704 108.2433 112.6976 109.1163 107.3222 119.4855 117.038 108.5024 84.2325 112.6662 113.3925 131.7964 136.3677 91.6757 109.5073 111.4694 110.6327 108.5338 107.9212 108.6836 110.3313 109.8147 112.3041 107.7097 108.2035 108.3424 125.1678 109.3793 125.4472 125.0294 119.488 115.4179 104.3964 112.4826 106.1313 116.5712 106.6739 109.893 106.1325 110.1643 108.286 107.8384 110.3611 113.7901 119.4416 120.9282 119.6239 109.6622 110.3834 109.6562 109.2502 108.6834 109.1769 120.1725 119.8382 119.9893 119.9985 120.6383 119.3612 120.0202 119.7128 120.2668 120.1295 119.6603 120.209 107.3708 125.303 127.3252 120.0536 120.0178 119.9283 111.1968 103.7641 108.5297 111.7801 111.8796 109.3407 109.3066 110.915 110.9813 108.3067 108.2535 108.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 14 14 14 13 13 13 23 23 20 20 20 30 30 30 23 23 32 32 30 30 30 15 15 15 17 17 17 13 13 13 17 17 17 13 13 15 15 21 21 21 43 43 43 16 16 43 43 12 12 12 46 46 46 47 47 47 1 1 1 9 9 9 34 34 34 1 1 1 18 18 18 19 19 19 1 1 1 15 15 15 19 19 19 1 1 1 15 15 15 18 18 18 9 9 14 14 35 35 10 10 13 13 36 36 5 5 5 10 10 10 11 11 21 21 44 44 3 3 3 6 6 6 45 45 45 22 22 27 27 22 22 26 26 24 24 51 51 24 24 52 52 26 26 53 53 27 27 54 54 7 7 7 56 56 56 57 57 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 32 32 32 32 32 32 32 32 13 13 13 14 14 14 20 20 23 23 23 23 23 23 30 30 30 30 32 32 32 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 9 16 34 15 18 19 4 15 6 25 45 3 25 45 7 8 6 8 33 56 57 1 16 34 1 16 34 14 20 35 14 20 35 2 16 2 16 13 17 36 13 17 36 5 22 5 22 21 24 44 21 24 44 21 24 44 10 17 36 10 17 36 10 17 36 9 20 35 9 20 35 9 20 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 4 3 4 3 4 2 9 2 9 2 9 11 24 44 11 24 44 26 27 26 27 26 27 48 49 50 48 49 50 48 49 50 28 51 28 51 29 52 29 52 31 53 31 53 31 54 31 54 29 55 29 55 28 55 28 55 58 59 60 58 59 60 58 59 34.0003 129.6222 -91.3879 -34.4562 -153.2453 85.7327 -7.5144 173.3172 -129.8541 113.663 -11.3617 76.7927 -165.1699 -40.3198 -179.0085 1.3403 179.1227 -1.2352 -84.2982 155.3881 39.1742 -25.6951 -143.6144 97.5675 106.5423 -11.377 -130.1951 -0.1583 -124.394 117.7391 -116.9067 118.8576 0.9906 -164.4493 11.4297 -36.5367 139.3423 132.8812 -127.9718 1.882 -47.8184 51.3286 -178.8176 -2.1812 174.8638 178.5234 -4.4316 16.7571 144.0601 -95.7383 137.3807 -95.3163 24.8853 -101.1587 26.1443 146.346 22.9271 -94.9622 152.0667 128.0887 10.1994 -102.7717 -114.2167 127.894 14.9229 25.2191 148.7723 -92.1141 142.3741 -94.0727 25.041 -92.5429 31.0103 150.124 177.4301 57.3179 -63.74 63.2001 -56.9121 -177.9701 -62.765 177.1229 56.0649 177.3571 58.7809 -61.84 -67.7335 173.6904 53.0695 57.5604 -61.0158 178.3633 -161.9207 18.9137 76.6504 -102.5151 -43.5015 137.333 44.4789 -131.0681 164.7348 -10.8122 -83.0358 101.4172 -12.3671 -137.1035 99.7388 170.4126 45.6761 -77.4815 108.2499 -70.8369 -131.23 49.6832 -9.754 171.1592 -64.4106 56.0044 176.3245 -179.8226 -59.4076 60.9125 57.4042 177.8192 -61.8607 -179.0678 0.911 0.0311 -179.9901 178.7001 -1.81 -0.385 179.1048 0.3061 -179.8345 -179.6726 0.1868 0.4023 -179.9917 -179.094 0.512 -0.2904 179.9234 179.851 0.0648 -0.0645 179.7219 -179.6683 0.1181 -176.1106 -56.7583 64.5621 -60.658 58.6942 -179.9854 62.3522 -178.2956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 60 60 60 1.00e+00 60 T 0.2264859 0.0560874 0.0522576 1 -1906.05610909 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 6.16D-14 1.00D-09 XBig12= 2.45D+02 4.78D+00. AX will form 96 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 6.16D-14 1.00D-09 XBig12= 5.09D+01 1.11D+00. 180 vectors produced by pass 2 Test12= 6.16D-14 1.00D-09 XBig12= 4.48D-01 6.39D-02. 180 vectors produced by pass 3 Test12= 6.16D-14 1.00D-09 XBig12= 1.52D-03 3.36D-03. 180 vectors produced by pass 4 Test12= 6.16D-14 1.00D-09 XBig12= 2.80D-06 1.14D-04. 127 vectors produced by pass 5 Test12= 6.16D-14 1.00D-09 XBig12= 3.60D-09 3.30D-06. 23 vectors produced by pass 6 Test12= 6.16D-14 1.00D-09 XBig12= 3.38D-12 1.51D-07. 3 vectors produced by pass 7 Test12= 6.16D-14 1.00D-09 XBig12= 3.33D-15 6.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.73D-15 Solved reduced A of dimension 1053 with 183 vectors. Isotropic polarizability for W= 0.000000 345.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT31005.200S 2025-11-26T16:02:43.000 -19.16223 -19.16074 -19.15266 -14.47314 -14.40555 -14.38680 -10.37589 -10.34173 -10.33762 -10.31851 -10.31697 -10.29299 -10.27540 -10.26722 -10.26422 -10.26160 -10.25078 -10.22970 -10.21504 -10.21364 -10.20852 -10.20792 -10.20701 -10.19413 -10.19224 -10.19221 -10.18439 -7.95396 -5.91881 -5.91580 -5.90858 -1.16020 -1.12511 -1.08877 -1.07495 -1.07095 -1.03833 -1.03024 -1.01760 -1.00161 -0.96574 -0.87932 -0.85537 -0.81625 -0.80807 -0.79551 -0.76947 -0.76505 -0.74799 -0.73775 -0.71318 -0.70536 -0.68500 -0.66178 -0.64359 -0.63360 -0.62952 -0.62698 -0.61410 -0.60300 -0.59015 -0.58574 -0.58494 -0.56695 -0.55347 -0.53775 -0.53207 -0.52670 -0.51567 -0.50824 -0.50529 -0.49778 -0.49564 -0.49313 -0.48939 -0.48116 -0.47928 -0.46660 -0.46414 -0.46079 -0.45722 -0.44991 -0.43783 -0.43741 -0.42950 -0.42826 -0.42766 -0.42261 -0.41759 -0.41415 -0.40768 -0.40699 -0.40059 -0.39725 -0.39466 -0.38841 -0.38544 -0.38109 -0.37778 -0.36706 -0.36495 -0.36109 -0.36055 -0.35905 -0.35154 -0.34022 -0.33727 -0.32584 -0.31562 -0.31457 -0.31392 -0.30277 -0.29502 -0.28110 -0.27509 -0.27161 -0.26975 -0.25069 -0.03778 -0.02971 -0.02411 -0.02080 -0.01556 0.00501 0.02294 0.04120 0.04453 0.07442 0.07886 0.09143 0.09217 0.09378 0.09982 0.10292 0.10562 0.10889 0.11124 0.12133 0.12200 0.12881 0.13045 0.13257 0.13971 0.14132 0.14444 0.14667 0.15154 0.15436 0.15440 0.15731 0.16294 0.16950 0.17114 0.17749 0.17901 0.18059 0.18372 0.18548 0.18749 0.18794 0.19756 0.20592 0.20618 0.21121 0.21721 0.22253 0.22498 0.23468 0.24087 0.24349 0.24507 0.26361 0.26969 0.28404 0.28749 0.30000 0.30597 0.30883 0.31365 0.31634 0.32562 0.34731 0.35125 0.36541 0.37394 0.38491 0.39072 0.40441 0.42102 0.43330 0.45810 0.47307 0.47819 0.48353 0.48833 0.49123 0.49842 0.50446 0.51153 0.51441 0.52115 0.52290 0.52576 0.52884 0.53171 0.53273 0.53844 0.53909 0.54763 0.55688 0.55830 0.56446 0.56603 0.57291 0.57709 0.58074 0.58306 0.58427 0.59032 0.59223 0.59905 0.60244 0.60495 0.61054 0.62194 0.62525 0.63527 0.63845 0.64135 0.64681 0.65421 0.65771 0.66586 0.66913 0.67289 0.67474 0.69008 0.69615 0.70279 0.70710 0.71855 0.72515 0.72801 0.74187 0.74455 0.75168 0.75814 0.76026 0.77093 0.78074 0.78462 0.78877 0.79434 0.80057 0.80819 0.81450 0.81689 0.81873 0.82365 0.82790 0.82862 0.82982 0.83178 0.83564 0.84070 0.85207 0.85578 0.85768 0.86354 0.86754 0.86817 0.87014 0.87220 0.88059 0.88749 0.89047 0.89542 0.89823 0.90634 0.91183 0.91485 0.92122 0.92631 0.93074 0.93266 0.93366 0.94199 0.95041 0.95511 0.96239 0.97113 0.97366 0.98097 0.98365 0.98724 0.99421 1.00150 1.01171 1.02006 1.02244 1.03016 1.03935 1.04629 1.05366 1.06309 1.07026 1.07372 1.08782 1.09142 1.09903 1.10260 1.11466 1.12251 1.12647 1.13946 1.14734 1.15010 1.17261 1.17793 1.19540 1.20538 1.20761 1.21521 1.23652 1.24890 1.25384 1.26823 1.27334 1.29102 1.29535 1.30545 1.32334 1.32832 1.33926 1.35569 1.37397 1.37938 1.38270 1.38563 1.39331 1.39875 1.40570 1.41526 1.43110 1.43818 1.44362 1.44446 1.47137 1.47811 1.49074 1.50100 1.51112 1.51938 1.54048 1.54979 1.55893 1.56526 1.57243 1.58467 1.60591 1.61292 1.61601 1.62821 1.63469 1.64714 1.65644 1.66817 1.68102 1.68418 1.69684 1.70040 1.70509 1.71517 1.72101 1.73420 1.74387 1.74686 1.75274 1.75726 1.76357 1.76855 1.77360 1.78144 1.79371 1.80165 1.80799 1.81684 1.82052 1.82418 1.83565 1.84650 1.84857 1.85639 1.85720 1.86593 1.86914 1.87325 1.88026 1.88939 1.89874 1.89922 1.90054 1.91300 1.91563 1.92842 1.93353 1.93842 1.94488 1.95208 1.95570 1.95828 1.96563 1.97029 1.97343 1.97964 1.98521 1.98791 1.99420 1.99650 2.00498 2.02673 2.03044 2.03174 2.03581 2.03711 2.04200 2.04362 2.05471 2.05523 2.05877 2.06525 2.06830 2.07393 2.08147 2.08922 2.09525 2.10717 2.11184 2.11498 2.12406 2.12891 2.13515 2.14223 2.14817 2.15443 2.16320 2.16724 2.17722 2.18476 2.18849 2.19729 2.21728 2.23034 2.24652 2.24992 2.25358 2.26610 2.27272 2.28201 2.28941 2.29543 2.30416 2.31693 2.33487 2.34026 2.34236 2.35427 2.36099 2.37455 2.38145 2.38474 2.39766 2.39915 2.41048 2.41501 2.42113 2.42432 2.43027 2.43868 2.44403 2.47044 2.47359 2.48083 2.48955 2.49440 2.49708 2.50685 2.51070 2.51786 2.53015 2.53486 2.54840 2.55085 2.57295 2.57650 2.57903 2.58510 2.59558 2.60013 2.60965 2.61910 2.62186 2.62718 2.63663 2.64156 2.64818 2.65250 2.66086 2.67764 2.68426 2.68969 2.69509 2.70010 2.70635 2.71176 2.71556 2.72491 2.73141 2.73965 2.74138 2.74678 2.75441 2.76292 2.78462 2.78861 2.79459 2.80138 2.81977 2.83022 2.84216 2.85123 2.86121 2.86732 2.87183 2.88243 2.88378 2.89035 2.90126 2.90695 2.91577 2.92682 2.93049 2.94505 2.94731 2.94999 2.98192 2.99681 3.00624 3.03831 3.04101 3.05094 3.09504 3.10607 3.12566 3.14728 3.15485 3.17686 3.18198 3.18699 3.20005 3.20939 3.22913 3.23653 3.23670 3.24196 3.29514 3.30813 3.31028 3.33387 3.34896 3.36476 3.38976 3.39579 3.40049 3.41535 3.42352 3.43181 3.44015 3.44626 3.46810 3.47326 3.47912 3.49129 3.49259 3.50727 3.51701 3.87937 3.92599 3.97219 4.02626 4.05759 4.11882 4.13406 4.14371 4.14935 4.16156 4.18118 4.19811 4.21591 4.25117 4.32310 4.33431 4.36915 4.38401 4.41036 4.42135 4.43179 4.45206 4.49577 4.50996 4.56315 4.59859 4.61082 4.63979 4.64353 4.68492 4.79323 4.81867 4.87842 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 51 52 53 54 55 56 57 58 59 60 S O O O O O O O N N N H 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 H H H H H H H 0.087564 -0.490156 -0.482503 -0.490752 -0.547215 -0.477672 -0.470483 -0.512450 -0.429820 -0.498444 -0.509528 0.369400 -0.073977 -0.148294 0.000787 -0.045486 0.587556 -0.317523 -0.316048 0.661329 0.654728 -0.155060 0.368731 0.079606 -0.345296 -0.115699 -0.118823 -0.093592 -0.094273 0.823670 -0.084598 0.029293 -0.338862 0.177819 0.167147 0.191702 0.138387 0.131775 0.132810 0.131813 0.136056 0.131222 0.313609 0.221026 0.154878 0.383887 0.373593 0.141953 0.140289 0.142979 0.126605 0.128987 0.122039 0.123053 0.121178 0.137350 0.138007 0.128301 0.127965 0.129462 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C 0.087564 -0.490156 -0.482503 -0.490752 -0.547215 -0.477672 -0.470483 -0.512450 -0.429820 -0.184835 0.617351 0.103842 -0.148294 0.167934 0.146216 0.587556 0.085448 0.083043 0.661329 0.654728 0.065966 0.523608 0.079606 0.079925 0.010906 0.010164 0.028447 0.028780 0.823670 0.036579 0.304650 0.046866 1.00000 333.910 3.669 331.174 3.820 3.418 370.011 352.156 16.039 407.968 -1.727 15.908 423.951 -4.2742 -3.4422 -0.0017 0.0013 0.0017 2.4098 8.0266 11.0406 16.8152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9957 7.6212 16.6235 22.8447 29.6529 34.7697 37.0511 47.5214 48.8185 62.3237 68.8571 81.7983 89.1777 93.3435 119.7515 121.5942 145.8699 157.3564 163.7612 179.2887 189.1691 202.1135 226.0764 231.9543 235.9475 245.6514 250.7714 255.8679 262.8082 271.8581 297.5332 310.8422 320.7436 324.8883 339.2421 353.9442 362.0054 379.8784 403.3870 414.5877 430.8077 459.7074 464.2158 493.5723 494.6641 518.1432 525.9448 552.7836 569.5488 583.0247 591.2549 623.5650 628.5719 653.0776 667.6791 704.8904 712.6185 717.1719 729.9919 765.7318 777.8169 787.4078 795.9182 806.4613 812.6155 821.4716 851.3402 853.4470 862.2066 873.8640 896.8327 923.1805 924.4446 942.7609 952.5899 958.8773 971.2706 987.3500 988.7207 992.0514 998.9394 1015.2836 1019.1985 1029.9190 1041.7354 1053.4722 1069.1784 1091.1500 1094.9467 1100.5620 1112.9408 1115.2865 1128.8852 1141.1484 1154.8881 1180.3794 1181.0251 1184.4952 1188.5284 1195.7729 1202.6523 1208.9176 1210.8584 1217.1167 1229.5858 1244.0131 1271.5650 1281.9243 1285.4463 1304.4635 1308.3472 1333.4515 1334.5960 1354.1033 1365.2329 1375.1994 1383.6129 1389.3805 1395.5489 1404.2526 1412.0986 1416.3428 1429.1440 1434.6108 1436.4646 1471.9380 1486.4251 1488.6520 1490.5333 1492.7885 1496.2261 1496.3727 1496.8543 1506.7484 1509.8964 1513.5015 1538.0578 1574.2040 1636.5334 1639.0354 1655.4496 1671.1954 1752.9653 1803.1357 1822.7304 1862.6265 3052.3780 3057.6636 3058.1194 3070.1103 3084.4596 3098.8969 3120.7709 3124.4267 3132.4352 3133.6128 3134.2215 3137.0458 3138.7158 3144.8566 3146.9714 3148.9742 3154.4449 3162.8189 3165.5396 3186.1432 3193.5355 3200.7495 3211.2491 3219.4664 3245.6271 3475.5200 3538.4904 3598.6476 5.2609 5.4461 4.8231 5.4796 5.6659 4.1454 4.2125 4.6469 4.9326 6.8229 4.8973 5.5756 5.1533 6.7486 5.5250 5.9053 5.2584 2.8130 4.3198 6.5577 4.8054 2.8478 1.2266 1.2315 1.7699 1.7730 2.5228 1.4573 3.2902 2.9230 1.1623 3.9311 4.3391 4.1351 3.1330 4.2033 3.9414 5.0796 3.8407 2.9206 3.5754 5.1907 5.4856 3.8027 3.4475 6.7729 4.7750 3.1748 4.6791 4.9615 1.4701 3.8399 5.9373 4.5097 5.4246 5.0603 1.8571 4.2640 5.5565 2.5974 10.4917 3.0457 6.1059 5.1961 1.2342 3.4797 3.5636 3.9050 1.2510 3.0251 3.8295 3.8777 2.8988 1.4061 1.9833 2.1100 3.7400 2.0078 2.0762 2.9749 3.3193 6.0652 1.2906 1.6281 2.4259 2.2602 3.6584 2.2524 1.5972 2.8086 2.1685 1.6158 1.4426 3.6027 1.8541 2.3480 2.4512 2.5632 1.0948 1.8863 1.9134 1.1328 2.4224 1.8911 2.9297 1.9651 1.3737 1.5893 3.1085 1.7238 2.1709 1.1519 3.1388 1.6892 2.3509 1.6260 1.2723 1.2610 1.3482 1.4135 1.3132 1.2298 1.3533 1.2496 1.4409 1.1855 1.0451 1.0456 1.0458 1.0526 1.0643 1.0536 2.1860 1.0474 1.0501 1.0810 2.2067 2.1022 1.1842 3.5470 5.2077 1.0603 8.0179 11.4761 12.1791 12.8136 1.0367 1.0356 1.0353 1.0352 1.0848 1.0595 1.0855 1.1007 1.1015 1.0945 1.0969 1.1042 1.1045 1.0855 1.1034 1.0991 1.1037 1.1100 1.0926 1.0891 1.0880 1.0904 1.0944 1.0986 1.0596 1.0641 1.0933 1.0784 0.0002 0.0002 0.0008 0.0017 0.0029 0.0030 0.0034 0.0062 0.0069 0.0156 0.0137 0.0220 0.0241 0.0346 0.0467 0.0514 0.0659 0.0410 0.0683 0.1242 0.1013 0.0685 0.0369 0.0390 0.0581 0.0630 0.0935 0.0562 0.1339 0.1273 0.0606 0.2238 0.2630 0.2572 0.2124 0.3102 0.3043 0.4319 0.3682 0.2958 0.3910 0.6463 0.6965 0.5458 0.4970 1.0713 0.7782 0.5716 0.8943 0.9937 0.3028 0.8797 1.3821 1.1333 1.4248 1.4814 0.5556 1.2921 1.7446 0.8973 3.7398 1.1126 2.2790 1.9911 0.4802 1.3835 1.5217 1.6758 0.5479 1.3610 1.8147 1.9472 1.4596 0.7363 1.0604 1.1430 2.0787 1.1532 1.1958 1.7250 1.9515 3.6836 0.7899 1.0175 1.5511 1.4779 2.4640 1.5800 1.1282 2.0044 1.5825 1.1841 1.0832 2.7642 1.4570 1.9275 2.0144 2.1189 0.9112 1.5891 1.6305 0.9755 2.0926 1.6505 2.6097 1.7918 1.3086 1.5388 3.0263 1.7282 2.1895 1.2067 3.2939 1.8249 2.5817 1.8118 1.4351 1.4342 1.5470 1.6423 1.5428 1.4535 1.6285 1.5152 1.7518 1.5134 1.3605 1.3652 1.3689 1.3821 1.4038 1.3900 2.8857 1.4010 1.4105 1.4590 3.0756 3.0693 1.8687 5.6142 8.4086 1.7448 14.5164 21.9837 23.8402 26.1923 5.6908 5.7047 5.7049 5.7486 6.0810 5.9945 6.2285 6.3305 6.3681 6.3322 6.3485 6.4026 6.4108 6.3252 6.4380 6.4213 6.4709 6.5419 6.4510 6.5143 6.5378 6.5819 6.6490 6.7087 6.5766 7.5734 8.0651 8.2285 0.7035 0.4518 1.0372 0.5120 5.0909 1.7083 0.7043 1.5888 0.2156 5.8548 4.6625 22.9699 3.2659 6.5470 6.4654 0.9233 5.4291 8.5702 3.7639 6.6115 2.8298 5.7484 13.8220 1.8620 0.5654 1.8186 5.4196 0.7852 23.8901 29.2017 1.7393 0.1480 22.9265 6.6921 29.7626 1.1975 4.7349 95.7760 1.7141 0.0625 11.7146 12.3432 20.6774 18.5598 34.4127 14.2825 29.7320 37.8143 2.7254 9.1995 77.0138 22.9747 6.7762 14.3139 26.9308 7.7434 47.0171 3.0158 7.3718 19.9592 29.0981 16.6533 18.5975 4.6809 4.5788 1.4419 86.6884 66.1173 0.0738 106.6965 27.3133 42.4216 62.4418 6.1652 4.5897 22.1253 56.1881 23.3262 27.0805 158.0123 52.5273 2.0360 0.4547 2.9380 10.2576 5.4785 176.1858 707.4506 24.5442 40.8137 69.0080 69.4538 29.0692 135.2974 52.1960 34.6029 0.6476 1.9702 0.2004 65.9050 1.8375 0.8527 68.5518 21.5376 358.9417 25.9952 38.3352 23.4191 940.2321 49.7591 39.1224 40.9718 380.4154 11.5215 11.9808 25.6709 27.0652 6.1752 19.6985 24.9214 64.7449 12.1930 28.9732 8.3890 9.7216 533.7675 1.2572 8.3827 13.1635 6.6364 11.5442 0.5933 15.6988 7.6672 10.9170 21.7266 9.6228 448.0614 46.0365 6.1707 2.5896 51.0383 463.6483 321.0172 523.2760 743.3592 26.4588 20.3358 14.5530 7.0972 10.0533 29.6488 3.3651 20.0228 30.1790 14.3353 32.3538 11.4624 23.0030 11.0822 24.3630 5.0073 17.1385 35.2932 17.4986 6.3748 2.4346 8.1965 26.2938 15.3295 261.2656 150.4985 164.4563 101.8402 -0.00 0.05 -0.02 -0.06 0.03 -0.04 -0.01 0.02 -0.05 -0.03 0.03 -0.05 -0.05 -0.01 0.02 0.02 -0.03 0.03 0.14 -0.05 0.06 0.13 -0.02 -0.01 -0.02 0.04 -0.03 -0.04 0.01 0.00 -0.06 -0.04 0.03 -0.06 -0.04 0.04 -0.01 0.04 -0.01 0.00 0.08 -0.04 -0.01 0.05 -0.05 -0.03 0.02 -0.01 -0.04 0.03 -0.03 0.00 0.10 -0.07 0.02 0.10 -0.01 -0.02 0.04 -0.05 -0.05 -0.01 0.02 -0.07 -0.02 0.03 -0.02 -0.01 -0.01 -0.07 -0.04 0.04 -0.07 -0.04 0.00 -0.10 -0.04 0.05 -0.04 -0.06 0.03 -0.10 -0.06 0.05 -0.04 -0.07 0.04 0.10 -0.03 0.02 -0.07 -0.07 0.05 0.23 -0.06 0.06 0.28 -0.03 -0.01 -0.00 0.04 -0.00 -0.00 0.04 -0.07 -0.03 0.01 0.00 0.01 0.11 -0.09 -0.01 0.08 -0.09 0.01 0.12 -0.07 0.03 0.11 -0.03 0.03 0.12 -0.01 0.02 0.08 0.01 -0.04 0.01 -0.00 -0.08 -0.01 0.03 -0.02 -0.01 -0.01 -0.06 -0.04 0.02 -0.06 -0.03 0.03 -0.11 -0.03 -0.02 -0.07 -0.04 0.01 -0.08 -0.07 0.03 -0.12 -0.03 0.05 -0.01 -0.05 0.03 -0.12 -0.06 0.06 -0.02 -0.08 0.04 -0.07 -0.09 0.05 0.25 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