Gaussian 16 GINC-DIZZY GMALLOCI hetacillin opt 6-31G** ES64L-G16RevA.03 14-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 49 49 (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 366.2859999999997 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;2;3;4;5;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9884,-.389,-1.6805;-1.8373,1.424,2.2443;.3824,-.1769,1.3716;-4.5167,-2.2661,.8752;-5.0346,-.0505,.7373;-2.5375,.6211,.1383;.4433,1.7382,.0142;2.6919,1.7635,-.4536;-1.8212,1.1108,-1.0432;-1.0066,2.0052,-.0986;-2.7876,-.8,.2701;-2.3724,-1.4689,-1.0579;-1.8479,1.3852,1.0348;1.47,2.5725,-.5727;.9834,.6819,.7428;2.4859,.8083,.6418;-3.4709,-1.4933,-2.1295;-1.8348,-2.8823,-.8263;-4.226,-.9622,.6455;1.2255,2.843,-2.0591;1.6278,3.8885,.2;3.1827,-.5063,.3957;3.6012,-1.2911,1.473;3.4124,-.9451,-.9107;4.2455,-2.5072,1.2455;4.0567,-2.1612,-1.1381;4.4733,-2.9422,-.0599;3.5227,1.8486,-1.0216;-2.3116,1.6876,-1.8274;-.8831,3.073,-.2794;-2.2091,-1.2415,1.0816;2.9333,1.1707,1.5673;-4.4483,-1.515,-1.6475;-3.392,-.6014,-2.751;-3.3525,-2.3809,-2.751;-1.7624,-3.0726,.2445;-2.5113,-3.6071,-1.2792;-.8476,-2.9743,-1.2792;1.138,1.8957,-2.5912;.304,3.413,-2.1779;2.0604,3.413,-2.4668;1.6036,3.6863,1.2708;2.5796,4.3511,-.0609;.8123,4.5631,-.0609;3.4245,-.9535,2.4942;3.088,-.3369,-1.755;4.571,-3.1176,2.0878;4.2346,-2.5012,-2.1583;4.9769,-3.8925,-.2374; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 hetacillin 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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 9 12 13 15 19 19 9 11 13 10 14 15 14 16 28 10 29 13 30 12 19 31 17 18 20 21 16 22 32 33 34 35 36 37 38 39 40 41 42 43 44 23 24 25 45 26 46 27 47 27 48 49 1.8301 1.8626 1.2102 1.2223 1.3555 1.2221 1.4659 1.4489 1.365 1.4786 1.4473 1.3922 1.4703 1.4679 1.01 1.5349 1.09 1.5417 1.09 1.5438 1.4954 1.09 1.5348 1.5298 1.5305 1.5342 1.5112 1.5081 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.397 1.3971 1.3949 1.09 1.3949 1.09 1.3947 1.09 1.395 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 11 10 10 14 14 14 16 1 1 1 6 6 10 7 7 7 9 9 13 6 6 6 12 12 19 1 1 1 11 11 17 2 2 6 7 7 7 8 8 20 3 3 7 8 8 8 15 15 22 12 12 12 33 33 34 12 12 12 36 36 37 4 4 5 14 14 14 39 39 40 14 14 14 42 42 43 16 16 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 11 13 13 14 15 15 16 28 28 6 10 29 10 29 29 9 13 30 13 30 30 12 19 31 19 31 31 11 17 18 17 18 18 6 10 10 8 20 21 20 21 21 7 16 16 15 22 32 22 32 32 33 34 35 34 35 35 36 37 38 37 38 38 5 11 11 39 40 41 40 41 41 42 43 44 43 44 44 23 24 24 25 45 45 26 46 46 27 47 47 27 48 48 26 49 49 91.181 119.0323 95.4798 125.2047 124.0975 123.8719 111.9861 107.5701 126.2781 126.1518 103.2541 116.767 112.823 87.5913 122.4639 111.9118 117.5265 113.9794 94.5003 85.8986 121.9313 125.2899 107.4744 107.1722 111.924 115.3176 108.793 106.2422 103.6604 107.9179 108.9745 114.5187 111.3821 110.031 132.7505 135.8149 91.0295 103.8583 112.4823 111.2966 107.9804 110.2245 110.7303 127.6999 125.5913 106.6945 104.1128 112.3723 111.0778 113.4149 112.283 103.8132 109.471 109.4711 109.4714 109.4715 109.4711 109.4713 109.4713 109.4712 109.4712 109.4709 109.471 109.4718 124.2631 110.6806 125.0563 109.4714 109.4714 109.471 109.471 109.4714 109.4711 109.4712 109.4715 109.4713 109.4711 109.4711 109.4711 120.1507 120.1546 119.6947 120.1562 119.9964 119.8474 120.145 120.0076 119.8474 120.0004 120.0073 119.9923 120.0022 119.9949 120.0029 120.0014 119.9886 120.01 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 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 12 12 12 9 9 9 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 14 14 14 15 15 15 10 10 10 15 15 15 10 10 14 14 16 16 16 28 28 28 14 14 14 28 28 28 1 1 1 6 6 6 29 29 29 7 7 9 9 30 30 6 6 6 19 19 19 31 31 31 6 6 12 12 31 31 1 1 1 11 11 11 18 18 18 1 1 1 11 11 11 17 17 17 7 7 7 8 8 8 21 21 21 7 7 7 8 8 8 20 20 20 3 3 3 7 7 7 8 8 15 15 32 32 16 16 24 24 16 16 23 23 22 22 45 45 22 22 46 46 23 23 47 47 24 24 48 48 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 10 29 11 17 18 1 10 29 1 10 29 12 19 31 12 19 31 2 10 2 10 9 13 30 9 13 30 8 20 21 8 20 21 3 16 3 16 7 20 21 7 20 21 15 22 32 15 22 32 7 13 30 7 13 30 7 13 30 2 6 2 6 2 6 1 17 18 1 17 18 1 17 18 4 5 4 5 4 5 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 8 22 32 8 22 32 23 24 23 24 23 24 25 45 25 45 26 46 26 46 27 47 27 47 27 48 27 48 26 49 26 49 25 49 25 49 31.3691 125.4091 -102.8517 -36.4064 85.4253 -155.1128 -18.9716 -135.92 109.5023 116.7228 -0.2257 -114.8033 -8.0789 -132.5872 111.3124 -129.7658 105.7259 -10.3746 -173.1455 0.2245 -41.5133 131.8568 106.1096 -155.6378 -23.6287 -76.5123 21.7404 153.7495 -167.9309 -51.431 73.4928 14.4165 130.9164 -104.1597 0.9661 -177.7072 178.6249 -0.0485 -23.3819 -142.9957 95.9293 156.618 37.0043 -84.0708 23.411 146.5446 -97.6481 -156.5889 -33.4553 82.352 11.5279 -103.4391 126.9346 115.1663 0.1994 -129.4269 -120.6287 124.4044 -5.2219 54.4256 -118.5876 172.7992 -0.214 -60.4107 126.5762 30.5488 -86.7639 147.5819 149.9778 32.6652 -92.9891 -90.8245 151.8629 26.2086 -175.9248 3.9572 64.4797 -115.6384 -56.1185 123.7635 -143.7121 -23.712 96.2881 -28.8595 91.1406 -148.8593 97.4976 -142.5023 -22.5022 107.7542 -132.2462 -12.2456 -6.0003 113.9994 -126.0 -134.1055 -14.1059 105.8947 -55.9758 64.0242 -175.976 58.0309 178.0309 -61.9693 178.7906 -61.2094 58.7904 43.0249 163.0249 -76.975 -71.657 48.343 168.3431 168.9248 -71.0752 48.9249 166.911 44.4608 -72.8383 -14.3798 -136.83 105.8708 152.2719 -27.7434 -89.9799 90.0048 32.16 -147.8553 179.9878 -0.0122 0.0031 -179.9969 -179.9878 0.012 -0.003 179.9967 0.0017 -179.9981 -179.9984 0.0018 -0.0017 179.9985 179.9985 -0.0013 -0.0064 179.9939 179.9934 -0.0063 0.0064 -179.9939 -179.9938 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 49 1.00e+00 60 F Berny optimization. local minimum Step number 28 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00244 0.00277 0.00319 0.00358 0.00360 0.00647 0.00730 0.00743 0.00890 0.01126 0.01218 0.01480 0.01541 0.01965 0.02020 0.02137 0.02140 0.02146 0.02151 0.02155 0.02157 0.02157 0.02158 0.03052 0.03128 0.03535 0.04151 0.04270 0.04638 0.04758 0.04951 0.05127 0.05391 0.05434 0.05442 0.05467 0.05522 0.05608 0.05647 0.05739 0.05772 0.05909 0.06092 0.06525 0.06682 0.07260 0.07517 0.07671 0.07787 0.08239 0.08610 0.08771 0.09762 0.11269 0.12648 0.12732 0.14507 0.14727 0.15684 0.15760 0.15915 0.15979 0.15981 0.15992 0.15999 0.16000 0.16001 0.16003 0.16008 0.16018 0.16049 0.16092 0.16155 0.16222 0.16320 0.17040 0.18283 0.18823 0.21269 0.21989 0.21995 0.22006 0.22264 0.23517 0.23807 0.23994 0.24635 0.24934 0.25143 0.25839 0.26501 0.27189 0.27750 0.28057 0.28991 0.29336 0.29451 0.30033 0.31202 0.31675 0.31746 0.32963 0.34182 0.34596 0.34721 0.34769 0.34786 0.34798 0.34808 0.34811 0.34813 0.34813 0.34813 0.34813 0.34814 0.34816 0.34817 0.34821 0.34824 0.34826 0.34841 0.34881 0.34914 0.35028 0.35713 0.37367 0.37979 0.42049 0.42277 0.45070 0.45841 0.46099 0.46324 0.46400 0.46522 0.46998 0.60636 0.93498 0.94165 0.99345 -1.90307169e-12 R1 R2 R3 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1.81837 2.74726 -0.42499 -1.50509 1.60585 0.52334 -2.64890 3.10813 -0.03827 -0.00352 3.13326 -3.11159 0.04333 -0.00052 -3.12878 0.00407 3.13853 -3.13270 0.00177 0.00401 -3.13648 3.13201 -0.00848 -0.00055 3.13494 -3.13499 0.00050 -0.00347 -3.13896 3.13702 0.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000016 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.880160e-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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 9 12 13 15 19 19 9 11 13 10 14 15 14 16 28 10 29 13 30 12 19 31 17 18 20 21 16 22 32 33 34 35 36 37 38 39 40 41 42 43 44 23 24 25 45 26 46 27 47 27 48 49 1.8323 1.8966 1.2123 1.2229 1.2605 1.2515 1.4667 1.4656 1.3781 1.4371 1.484 1.367 1.477 1.4611 1.0153 1.5699 1.0929 1.5631 1.0929 1.5707 1.5705 1.0961 1.5372 1.5304 1.5318 1.5404 1.5381 1.5189 1.1038 1.0942 1.0933 1.093 1.0939 1.0933 1.0944 1.0925 1.0943 1.0939 1.0937 1.0944 1.0943 1.4004 1.3993 1.3958 1.0869 1.3963 1.0847 1.397 1.0862 1.3969 1.0864 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 11 10 10 14 14 14 16 1 1 1 6 6 10 7 7 7 9 9 13 6 6 6 12 12 19 1 1 1 11 11 17 2 2 6 7 7 7 8 8 20 3 3 7 8 8 8 15 15 22 12 12 12 33 33 34 12 12 12 36 36 37 4 4 5 14 14 14 39 39 40 14 14 14 42 42 43 16 16 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 11 13 13 14 15 15 16 28 28 6 10 29 10 29 29 9 13 30 13 30 30 12 19 31 19 31 31 11 17 18 17 18 18 6 10 10 8 20 21 20 21 21 7 16 16 15 22 32 22 32 32 33 34 35 34 35 35 36 37 38 37 38 38 5 11 11 39 40 41 40 41 41 42 43 44 43 44 44 23 24 24 25 45 45 26 46 46 27 47 47 27 48 48 26 49 49 89.4727 118.9593 94.9959 128.0544 121.9627 124.6954 112.9488 109.3603 110.7954 112.1655 104.9954 121.8439 110.4471 88.3513 114.3258 114.4613 121.6357 119.1561 108.6133 84.0877 110.3816 111.0371 106.1948 115.4737 107.1776 112.225 108.3505 107.1398 105.192 108.8198 109.0121 112.1869 111.0052 110.4322 132.041 136.0278 91.8691 100.7844 111.6015 110.5777 109.5466 112.7034 111.2203 126.944 126.0656 106.9705 102.3919 114.2892 113.5123 112.7005 105.532 108.0721 109.2734 111.9711 110.4358 108.0186 108.528 108.5234 111.374 107.7718 111.3896 108.5309 108.648 109.0599 128.8624 113.5715 117.5646 110.1327 111.94 109.2059 109.3468 108.4651 107.6577 110.7785 109.8673 111.6661 108.6796 108.3071 107.4326 119.5328 121.3779 119.0664 120.5976 119.5615 119.8403 120.4009 118.7848 120.8098 120.0677 119.791 120.14 120.2677 119.7076 120.0247 119.599 120.1785 120.2215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 9 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 14 14 14 15 15 15 10 10 10 15 15 15 10 10 14 14 16 16 16 28 28 28 14 14 14 28 28 28 1 1 1 6 6 6 29 29 29 7 7 9 9 30 30 6 6 6 19 19 19 31 31 31 6 6 12 12 31 31 1 1 1 11 11 11 18 18 18 1 1 1 11 11 11 17 17 17 7 7 7 8 8 8 21 21 21 7 7 7 8 8 8 20 20 20 3 3 3 7 7 7 8 8 15 15 32 32 16 16 24 24 16 16 23 23 22 22 45 45 22 22 46 46 23 23 47 47 24 24 48 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 10 29 11 17 18 1 10 29 1 10 29 12 19 31 12 19 31 2 10 2 10 9 13 30 9 13 30 8 20 21 8 20 21 3 16 3 16 7 20 21 7 20 21 15 22 32 15 22 32 7 13 30 7 13 30 7 13 30 2 6 2 6 2 6 1 17 18 1 17 18 1 17 18 4 5 4 5 4 5 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 8 22 32 8 22 32 23 24 23 24 23 24 25 45 25 45 26 46 26 46 27 47 27 47 27 48 27 48 26 49 26 49 25 49 25 32.7463 130.2913 -90.9637 -35.4605 84.9341 -154.5666 -23.0806 -145.6774 98.1166 115.9935 -6.6033 -122.8093 -3.5998 -128.6751 112.0533 -127.6274 107.2973 -11.9743 -175.9462 6.6326 -42.6575 139.9214 108.405 -149.7568 -21.3214 -79.3069 22.5312 150.9667 -169.4049 -53.1901 71.1763 17.4766 133.6913 -101.9422 3.6864 -174.7625 176.5846 -1.8644 -27.1355 -144.866 90.7394 -151.2748 90.9947 -33.3999 26.4758 148.6602 -86.7639 149.8077 -88.0079 36.5679 19.9219 -100.8408 148.8846 126.5905 5.8277 -104.4469 -117.3287 121.9085 11.6339 53.4573 -129.3013 176.5542 -6.2044 -73.8545 103.387 27.622 -90.5259 145.3877 154.6698 36.522 -87.5644 -87.2346 154.6176 30.5312 -169.4294 10.9871 68.6735 -110.91 -50.137 130.2795 177.572 -62.796 58.2619 -66.4524 53.1795 174.2375 57.9524 177.5844 -61.3577 54.7998 173.736 -66.6712 -60.6174 58.3188 177.9117 174.3032 -66.7605 52.8323 -53.7224 68.1523 -172.73 57.018 178.8927 -61.9896 -177.7276 -55.8529 63.2648 57.084 177.1728 -63.729 -54.8617 65.2272 -175.6746 -178.3319 -58.2431 60.8551 166.7057 43.4465 -74.2812 -14.8278 -138.0871 104.1853 157.4061 -24.3504 -86.2352 92.0083 29.9853 -151.7712 178.0827 -2.1929 -0.2016 179.5228 -178.2811 2.4824 -0.0296 -179.2661 0.2331 179.8248 -179.4905 0.1012 0.23 -179.707 179.4509 -0.4861 -0.0314 179.6191 -179.6217 0.0288 -0.1988 -179.8492 179.7381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 366.2859999999997 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0.95094 0.95489 0.96121 0.96515 0.96947 0.97753 0.98454 0.98556 0.99176 1.01256 1.02364 1.03059 1.03768 1.04735 1.05795 1.07427 1.08044 1.08564 1.09495 1.09801 1.11019 1.11946 1.13299 1.13601 1.15412 1.16072 1.16578 1.18200 1.19128 1.20106 1.20706 1.23514 1.24778 1.26503 1.28073 1.29406 1.31032 1.31831 1.33701 1.34196 1.35810 1.37484 1.40213 1.40617 1.41359 1.41894 1.42651 1.43440 1.44200 1.45351 1.45794 1.46713 1.47972 1.50748 1.51233 1.53878 1.55021 1.56274 1.56964 1.58353 1.59726 1.61004 1.63032 1.64715 1.65496 1.66183 1.68466 1.69893 1.70878 1.73797 1.74329 1.75553 1.76821 1.77635 1.78469 1.78890 1.79838 1.80535 1.80855 1.81353 1.82942 1.83338 1.84185 1.84791 1.85590 1.86192 1.86329 1.87037 1.87147 1.87904 1.88700 1.88847 1.89803 1.90886 1.91064 1.91592 1.92031 1.92595 1.92929 1.94405 1.94677 1.95617 1.96102 1.96531 1.97226 1.97609 1.97992 1.98495 1.99237 2.00142 2.00549 2.01948 2.02832 2.04047 2.04155 2.04708 2.04990 2.05717 2.06532 2.07203 2.07870 2.08942 2.09288 2.10121 2.10723 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3.92414 3.96983 4.08342 4.13455 4.14773 4.16200 4.17707 4.20373 4.24339 4.24533 4.28319 4.38689 4.40946 4.44062 4.44552 4.47998 4.50687 4.54978 4.57260 4.59388 4.62225 4.69160 4.72565 4.78908 4.81399 4.86291 4.95167 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 S 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 H H H H H H H H H H H H H H H H H H H H H H 0.029657 -0.532848 -0.560971 -0.653566 -0.647745 -0.437427 -0.459891 -0.564755 -0.051023 -0.050054 0.023914 -0.133784 0.591738 0.300028 0.623291 -0.064288 -0.298398 -0.315285 0.528693 -0.306882 -0.313617 0.115251 -0.131269 -0.118338 -0.106586 -0.105771 -0.099116 0.268258 0.150251 0.160552 0.108769 0.132574 0.121381 0.111586 0.110006 0.112599 0.130266 0.108581 0.122634 0.114605 0.122870 0.121608 0.124713 0.120438 0.096188 0.099727 0.101451 0.100135 0.099850 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 23.7466 7.6506 -7.2145 25.9708 -275.7952 -155.5374 -175.6720 -7.9471 24.6138 -2.0083 -73.4603 46.7974 26.6629 -7.9471 24.6138 -2.0083 669.4835 80.1807 58.8564 95.0398 91.7581 -68.0057 41.2759 -0.8455 -1.6403 -11.7558 -13254.7828 -3300.0311 -1639.8661 -661.6251 294.6897 -246.4310 -37.4676 -140.9979 -57.8535 -2228.4415 -1863.5272 -826.8860 85.0715 0.2105 -70.6389 0 -1600.7960377 7.157E-9 1.362E-6 -54.6159344,34.7927496,19.8231848,-5.908472,18.2997586,-1.4930937 C01 [X(C19H22N3O4S1)] 9.2266735 2.9619209 -3.0837578 -0.000000582 0.000000692 0.000000565 0.000001312 0.000001628 0.000000069 0.000000190 0.000000024 -0.000000114 -0.000000846 0.000003207 0.000001714 0.000000225 0.000003600 0.000001325 0.000000373 0.000001628 0.000000743 0.000001041 -0.000000051 -0.000000441 0.000000933 -0.000001497 -0.000000945 0.000000384 0.000000629 0.000000175 0.000000889 0.000000971 -0.000000067 -0.000000181 0.000002063 0.000000879 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;2;3;4;5;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.12,-.7724,-1.6667;-1.7392,1.2536,2.2437;.7154,-.3156,1.3254;-5.1142,-1.9641,.8016;-5.2929,.2618,.4162;-2.5233,.5343,.1284;.6245,1.5617,-.0315;2.841,1.7954,-.5179;-1.6939,.8506,-1.0392;-.7994,1.7411,-.1058;-3.1261,-.7977,.2307;-2.7527,-1.5507,-1.0962;-1.6999,1.166,1.0351;1.5716,2.5443,-.6144;1.2489,.5835,.6911;2.7609,.8473,.5909;-3.8088,-1.3491,-2.1949;-2.5301,-3.0423,-.8364;-4.6711,-.8201,.5119;1.2548,2.8284,-2.0858;1.5828,3.8427,.2143;3.5654,-.4246,.3847;3.966,-1.1758,1.4965;3.8858,-.8841,-.8976;4.6714,-2.3688,1.3311;4.5957,-2.0749,-1.0645;4.989,-2.822,.0484;3.6277,2.4302,-.4229;-2.2155,1.4014,-1.8259;-1.0091,2.8002,-.275;-2.638,-1.3105,1.0676;3.0503,1.2816,1.5635;-4.7421,-1.8333,-1.892;-4.0186,-.2908,-2.3714;-3.4735,-1.7979,-3.1335;-1.7111,-3.2061,-.1299;-3.4489,-3.4464,-.403;-2.3056,-3.5797,-1.7631;1.2116,1.893,-2.6486;.3093,3.3665,-2.204;2.0469,3.4521,-2.5105;1.8386,3.6352,1.2573;2.3208,4.5392,-.1956;.6106,4.3446,.1921;3.7281,-.8224,2.4964;3.5838,-.2925,-1.755;4.9783,-2.9396,2.2028;4.8426,-2.4187,-2.065;5.5432,-3.7469,-.0822; Gaussian 16 GINC-DIZZY GMALLOCI hetacillin 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 0 366.2859999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;2;3;4;5;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.12,-.7724,-1.6667;-1.7392,1.2536,2.2437;.7154,-.3156,1.3254;-5.1142,-1.9641,.8016;-5.2929,.2618,.4162;-2.5233,.5343,.1284;.6245,1.5617,-.0315;2.841,1.7954,-.5179;-1.6939,.8506,-1.0392;-.7994,1.7411,-.1058;-3.1261,-.7977,.2307;-2.7527,-1.5507,-1.0962;-1.6999,1.166,1.0351;1.5716,2.5443,-.6144;1.2489,.5835,.6911;2.7609,.8473,.5909;-3.8088,-1.3491,-2.1949;-2.5301,-3.0423,-.8364;-4.6711,-.8201,.5119;1.2548,2.8284,-2.0858;1.5828,3.8427,.2143;3.5654,-.4246,.3847;3.966,-1.1758,1.4965;3.8858,-.8841,-.8976;4.6714,-2.3688,1.3311;4.5957,-2.0749,-1.0645;4.989,-2.822,.0484;3.6277,2.4302,-.4229;-2.2155,1.4014,-1.8259;-1.0091,2.8002,-.275;-2.638,-1.3105,1.0676;3.0503,1.2816,1.5635;-4.7421,-1.8333,-1.892;-4.0186,-.2908,-2.3714;-3.4735,-1.7979,-3.1335;-1.7111,-3.2061,-.1299;-3.4489,-3.4464,-.403;-2.3056,-3.5797,-1.7631;1.2116,1.893,-2.6486;.3093,3.3665,-2.204;2.0469,3.4521,-2.5105;1.8386,3.6352,1.2573;2.3208,4.5392,-.1956;.6106,4.3446,.1921;3.7281,-.8224,2.4964;3.5838,-.2925,-1.755;4.9783,-2.9396,2.2028;4.8426,-2.4187,-2.065;5.5432,-3.7469,-.0822; hetacillin 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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 9 12 13 15 19 19 9 11 13 10 14 15 14 16 28 10 29 13 30 12 19 31 17 18 20 21 16 22 32 33 34 35 36 37 38 39 40 41 42 43 44 23 24 25 45 26 46 27 47 27 48 49 1.8323 1.8966 1.2123 1.2229 1.2605 1.2515 1.4667 1.4656 1.3781 1.4371 1.484 1.367 1.477 1.4611 1.0153 1.5699 1.0929 1.5631 1.0929 1.5707 1.5705 1.0961 1.5372 1.5304 1.5318 1.5404 1.5381 1.5189 1.1038 1.0942 1.0933 1.093 1.0939 1.0933 1.0944 1.0925 1.0943 1.0939 1.0937 1.0944 1.0943 1.4004 1.3993 1.3958 1.0869 1.3963 1.0847 1.397 1.0862 1.3969 1.0864 1.0861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 11 10 10 14 14 14 16 1 1 1 6 6 10 7 7 7 9 9 13 6 6 6 12 12 19 1 1 1 11 11 17 2 2 6 7 7 7 8 8 20 3 3 7 8 8 8 15 15 22 12 12 12 33 33 34 12 12 12 36 36 37 4 4 5 14 14 14 39 39 40 14 14 14 42 42 43 16 16 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 11 13 13 14 15 15 16 28 28 6 10 29 10 29 29 9 13 30 13 30 30 12 19 31 19 31 31 11 17 18 17 18 18 6 10 10 8 20 21 20 21 21 7 16 16 15 22 32 22 32 32 33 34 35 34 35 35 36 37 38 37 38 38 5 11 11 39 40 41 40 41 41 42 43 44 43 44 44 23 24 24 25 45 45 26 46 46 27 47 47 27 48 48 26 49 49 89.4727 118.9593 94.9959 128.0544 121.9627 124.6954 112.9488 109.3603 110.7954 112.1655 104.9954 121.8439 110.4471 88.3513 114.3258 114.4613 121.6357 119.1561 108.6133 84.0877 110.3816 111.0371 106.1948 115.4737 107.1776 112.225 108.3505 107.1398 105.192 108.8198 109.0121 112.1869 111.0052 110.4322 132.041 136.0278 91.8691 100.7844 111.6015 110.5777 109.5466 112.7034 111.2203 126.944 126.0656 106.9705 102.3919 114.2892 113.5123 112.7005 105.532 108.0721 109.2734 111.9711 110.4358 108.0186 108.528 108.5234 111.374 107.7718 111.3896 108.5309 108.648 109.0599 128.8624 113.5715 117.5646 110.1327 111.94 109.2059 109.3468 108.4651 107.6577 110.7785 109.8673 111.6661 108.6796 108.3071 107.4326 119.5328 121.3779 119.0664 120.5976 119.5615 119.8403 120.4009 118.7848 120.8098 120.0677 119.791 120.14 120.2677 119.7076 120.0247 119.599 120.1785 120.2215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 12 9 9 9 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 14 14 14 15 15 15 10 10 10 15 15 15 10 10 14 14 16 16 16 28 28 28 14 14 14 28 28 28 1 1 1 6 6 6 29 29 29 7 7 9 9 30 30 6 6 6 19 19 19 31 31 31 6 6 12 12 31 31 1 1 1 11 11 11 18 18 18 1 1 1 11 11 11 17 17 17 7 7 7 8 8 8 21 21 21 7 7 7 8 8 8 20 20 20 3 3 3 7 7 7 8 8 15 15 32 32 16 16 24 24 16 16 23 23 22 22 45 45 22 22 46 46 23 23 47 47 24 24 48 48 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 10 29 11 17 18 1 10 29 1 10 29 12 19 31 12 19 31 2 10 2 10 9 13 30 9 13 30 8 20 21 8 20 21 3 16 3 16 7 20 21 7 20 21 15 22 32 15 22 32 7 13 30 7 13 30 7 13 30 2 6 2 6 2 6 1 17 18 1 17 18 1 17 18 4 5 4 5 4 5 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 8 22 32 8 22 32 23 24 23 24 23 24 25 45 25 45 26 46 26 46 27 47 27 47 27 48 27 48 26 49 26 49 25 49 25 49 32.7463 130.2913 -90.9637 -35.4605 84.9341 -154.5666 -23.0806 -145.6774 98.1166 115.9935 -6.6033 -122.8093 -3.5998 -128.6751 112.0533 -127.6274 107.2973 -11.9743 -175.9462 6.6326 -42.6575 139.9214 108.405 -149.7568 -21.3214 -79.3069 22.5312 150.9667 -169.4049 -53.1901 71.1763 17.4766 133.6913 -101.9422 3.6864 -174.7625 176.5846 -1.8644 -27.1355 -144.866 90.7394 -151.2748 90.9947 -33.3999 26.4758 148.6602 -86.7639 149.8077 -88.0079 36.5679 19.9219 -100.8408 148.8846 126.5905 5.8277 -104.4469 -117.3287 121.9085 11.6339 53.4573 -129.3013 176.5542 -6.2044 -73.8545 103.387 27.622 -90.5259 145.3877 154.6698 36.522 -87.5644 -87.2346 154.6176 30.5312 -169.4294 10.9871 68.6735 -110.91 -50.137 130.2795 177.572 -62.796 58.2619 -66.4524 53.1795 174.2375 57.9524 177.5844 -61.3577 54.7998 173.736 -66.6712 -60.6174 58.3188 177.9117 174.3032 -66.7605 52.8323 -53.7224 68.1523 -172.73 57.018 178.8927 -61.9896 -177.7276 -55.8529 63.2648 57.084 177.1728 -63.729 -54.8617 65.2272 -175.6746 -178.3319 -58.2431 60.8551 166.7057 43.4465 -74.2812 -14.8278 -138.0871 104.1853 157.4061 -24.3504 -86.2352 92.0083 29.9853 -151.7712 178.0827 -2.1929 -0.2016 179.5228 -178.2811 2.4824 -0.0296 -179.2661 0.2331 179.8248 -179.4905 0.1012 0.23 -179.707 179.4509 -0.4861 -0.0314 179.6191 -179.6217 0.0288 -0.1988 -179.8492 179.7381 0.0877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00182 0.00188 0.00248 0.00296 0.00329 0.00352 0.00366 0.00415 0.00499 0.00547 0.00744 0.00894 0.01189 0.01452 0.01679 0.01761 0.01783 0.01910 0.02100 0.02412 0.02509 0.02694 0.02769 0.02821 0.02867 0.03007 0.03589 0.03687 0.04078 0.04335 0.04429 0.04447 0.04458 0.04475 0.04528 0.04533 0.04560 0.04567 0.04685 0.04754 0.04860 0.05018 0.05300 0.05521 0.05998 0.06093 0.06227 0.06555 0.06658 0.07183 0.07316 0.07855 0.08179 0.08398 0.10754 0.10832 0.11180 0.11307 0.11519 0.11757 0.12112 0.12281 0.12298 0.12340 0.12599 0.12605 0.12729 0.13225 0.13329 0.14448 0.14513 0.14595 0.14636 0.14755 0.15055 0.15630 0.15664 0.15899 0.17096 0.17370 0.18107 0.18541 0.18841 0.19087 0.19349 0.19706 0.19799 0.20249 0.20989 0.21846 0.22047 0.22897 0.23304 0.23901 0.25352 0.25895 0.26337 0.26863 0.27642 0.27716 0.29187 0.29930 0.30479 0.30507 0.30688 0.32494 0.33107 0.33782 0.33806 0.33831 0.33866 0.33972 0.33979 0.34018 0.34036 0.34159 0.34224 0.34310 0.34422 0.34619 0.34674 0.34770 0.34816 0.35001 0.35684 0.35910 0.35954 0.36155 0.36676 0.37113 0.41374 0.41619 0.42067 0.45100 0.46981 0.47062 0.50953 0.58468 0.76198 0.81847 0.84902 Angle between quadratic step and forces= 73.39 degrees. 1 2 0.00000726 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 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 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 3.46257 3.58406 2.29098 2.31093 2.38209 2.36507 2.77161 2.76962 2.60426 2.71567 2.80435 2.58327 2.79110 2.76105 1.91860 2.96662 2.06523 2.95391 2.06524 2.96827 2.96778 2.07142 2.90493 2.89197 2.89460 2.91092 2.90659 2.87036 2.08596 2.06766 2.06596 2.06552 2.06717 2.06613 2.06820 2.06451 2.06795 2.06724 2.06687 2.06821 2.06799 2.64632 2.64432 2.63763 2.05390 2.63859 2.04971 2.63995 2.05262 2.63979 2.05300 2.05243 1.56159 2.07623 1.65799 2.23497 2.12865 2.17634 1.97133 1.90870 1.93374 1.95766 1.83252 2.12658 1.92767 1.54202 1.99536 1.99773 2.12294 2.07967 1.89566 1.46761 1.92652 1.93796 1.85345 2.01540 1.87060 1.95870 1.89107 1.86994 1.83595 1.89926 1.90262 1.95803 1.93741 1.92741 2.30455 2.37413 1.60342 1.75902 1.94781 1.92995 1.91195 1.96705 1.94116 2.21559 2.20026 1.86699 1.78708 1.99472 1.98116 1.96699 1.84188 1.88621 1.90718 1.95426 1.92747 1.88528 1.89417 1.89409 1.94384 1.88097 1.94412 1.89422 1.89627 1.90346 2.24907 1.98220 2.05189 1.92218 1.95372 1.90600 1.90846 1.89307 1.87898 1.93345 1.91755 1.94894 1.89682 1.89032 1.87505 2.08624 2.11844 2.07810 2.10482 2.08674 2.09161 2.10139 2.07319 2.10853 2.09558 2.09075 2.09684 2.09907 2.08929 2.09483 2.08740 2.09751 2.09826 0.57153 2.27401 -1.58762 -0.61890 1.48238 -2.69770 -0.40283 -2.54255 1.71246 2.02447 -0.11525 -2.14343 -0.06283 -2.24580 1.95570 -2.22752 1.87269 -0.20899 -3.07084 0.11576 -0.74451 2.44209 1.89203 -2.61375 -0.37213 -1.38417 0.39324 2.63487 -2.95667 -0.92834 1.24226 0.30502 2.33335 -1.77923 0.06434 -3.05018 3.08198 -0.03254 -0.47360 -2.52839 1.58370 -2.64024 1.58816 -0.58294 0.46209 2.59461 -1.51432 2.61464 -1.53603 0.63823 0.34770 -1.76000 2.59853 2.20942 0.10171 -1.82294 -2.04777 2.12771 0.20305 0.93301 -2.25673 3.08145 -0.10829 -1.28900 1.80444 0.48209 -1.57997 2.53749 2.69950 0.63743 -1.52829 -1.52253 2.69859 0.53287 -2.95710 0.19176 1.19858 -1.93574 -0.87506 2.27381 3.09922 -1.09600 1.01686 -1.15981 0.92816 3.04102 1.01146 3.09943 -1.07089 0.95644 3.03226 -1.16363 -1.05797 1.01786 3.10514 3.04217 -1.16519 0.92210 -0.93763 1.18948 -3.01471 0.99515 3.12227 -1.08192 -3.10193 -0.97482 1.10418 0.99630 3.09225 -1.11228 -0.95752 1.13843 -3.06610 -3.11248 -1.01653 1.06212 2.90956 0.75828 -1.29645 -0.25879 -2.41007 1.81838 2.74725 -0.42500 -1.50509 1.60585 0.52334 -2.64891 3.10813 -0.03827 -0.00352 3.13326 -3.11159 0.04333 -0.00052 -3.12878 0.00407 3.13853 -3.13270 0.00177 0.00402 -3.13648 3.13201 -0.00848 -0.00055 3.13494 -3.13499 0.00050 -0.00347 -3.13896 3.13702 0.00153 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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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2.53749 2.69950 0.63743 -1.52829 -1.52253 2.69859 0.53287 -2.95710 0.19176 1.19858 -1.93574 -0.87505 2.27381 3.09922 -1.09600 1.01686 -1.15981 0.92816 3.04102 1.01146 3.09943 -1.07089 0.95644 3.03226 -1.16363 -1.05797 1.01786 3.10514 3.04216 -1.16519 0.92210 -0.93763 1.18948 -3.01470 0.99515 3.12227 -1.08192 -3.10193 -0.97481 1.10418 0.99631 3.09225 -1.11228 -0.95751 1.13843 -3.06610 -3.11248 -1.01653 1.06213 2.90956 0.75828 -1.29646 -0.25880 -2.41008 1.81837 2.74725 -0.42500 -1.50509 1.60584 0.52334 -2.64891 3.10813 -0.03827 -0.00352 3.13326 -3.11159 0.04332 -0.00052 -3.12878 0.00407 3.13853 -3.13270 0.00177 0.00401 -3.13648 3.13201 -0.00848 -0.00055 3.13494 -3.13499 0.00050 -0.00347 -3.13896 3.13702 0.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000033 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.889636e-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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 9 12 13 15 19 19 9 11 13 10 14 15 14 16 28 10 29 13 30 12 19 31 17 18 20 21 16 22 32 33 34 35 36 37 38 39 40 41 42 43 44 23 24 25 45 26 46 27 47 27 48 49 1.8323 1.8966 1.2123 1.2229 1.2605 1.2515 1.4667 1.4656 1.3781 1.4371 1.484 1.367 1.477 1.4611 1.0153 1.5699 1.0929 1.5631 1.0929 1.5707 1.5705 1.0961 1.5372 1.5304 1.5318 1.5404 1.5381 1.5189 1.1038 1.0942 1.0933 1.093 1.0939 1.0933 1.0944 1.0925 1.0943 1.0939 1.0937 1.0944 1.0943 1.4004 1.3993 1.3958 1.0869 1.3963 1.0847 1.397 1.0862 1.3969 1.0864 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 11 10 10 14 14 14 16 1 1 1 6 6 10 7 7 7 9 9 13 6 6 6 12 12 19 1 1 1 11 11 17 2 2 6 7 7 7 8 8 20 3 3 7 8 8 8 15 15 22 12 12 12 33 33 34 12 12 12 36 36 37 4 4 5 14 14 14 39 39 40 14 14 14 42 42 43 16 16 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 11 13 13 14 15 15 16 28 28 6 10 29 10 29 29 9 13 30 13 30 30 12 19 31 19 31 31 11 17 18 17 18 18 6 10 10 8 20 21 20 21 21 7 16 16 15 22 32 22 32 32 33 34 35 34 35 35 36 37 38 37 38 38 5 11 11 39 40 41 40 41 41 42 43 44 43 44 44 23 24 24 25 45 45 26 46 46 27 47 47 27 48 48 26 49 49 89.4727 118.9593 94.9959 128.0544 121.9627 124.6954 112.9488 109.3603 110.7954 112.1655 104.9954 121.8439 110.4471 88.3513 114.3258 114.4613 121.6357 119.1561 108.6133 84.0877 110.3816 111.0371 106.1948 115.4737 107.1776 112.225 108.3505 107.1398 105.192 108.8198 109.0121 112.1869 111.0052 110.4322 132.041 136.0278 91.8691 100.7844 111.6015 110.5777 109.5466 112.7034 111.2203 126.944 126.0656 106.9705 102.3919 114.2892 113.5123 112.7005 105.532 108.0721 109.2734 111.9711 110.4358 108.0186 108.528 108.5234 111.374 107.7718 111.3896 108.5309 108.648 109.0599 128.8624 113.5715 117.5646 110.1327 111.94 109.2059 109.3468 108.4651 107.6577 110.7785 109.8673 111.6661 108.6796 108.3071 107.4326 119.5328 121.3779 119.0664 120.5976 119.5615 119.8403 120.4009 118.7848 120.8098 120.0677 119.791 120.14 120.2677 119.7076 120.0247 119.599 120.1785 120.2215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 9 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 14 14 14 15 15 15 10 10 10 15 15 15 10 10 14 14 16 16 16 28 28 28 14 14 14 28 28 28 1 1 1 6 6 6 29 29 29 7 7 9 9 30 30 6 6 6 19 19 19 31 31 31 6 6 12 12 31 31 1 1 1 11 11 11 18 18 18 1 1 1 11 11 11 17 17 17 7 7 7 8 8 8 21 21 21 7 7 7 8 8 8 20 20 20 3 3 3 7 7 7 8 8 15 15 32 32 16 16 24 24 16 16 23 23 22 22 45 45 22 22 46 46 23 23 47 47 24 24 48 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 10 29 11 17 18 1 10 29 1 10 29 12 19 31 12 19 31 2 10 2 10 9 13 30 9 13 30 8 20 21 8 20 21 3 16 3 16 7 20 21 7 20 21 15 22 32 15 22 32 7 13 30 7 13 30 7 13 30 2 6 2 6 2 6 1 17 18 1 17 18 1 17 18 4 5 4 5 4 5 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 8 22 32 8 22 32 23 24 23 24 23 24 25 45 25 45 26 46 26 46 27 47 27 47 27 48 27 48 26 49 26 49 25 49 25 32.7463 130.2913 -90.9637 -35.4605 84.9341 -154.5666 -23.0806 -145.6774 98.1166 115.9935 -6.6033 -122.8093 -3.5998 -128.6751 112.0533 -127.6274 107.2973 -11.9743 -175.9462 6.6326 -42.6575 139.9214 108.405 -149.7568 -21.3214 -79.3069 22.5312 150.9667 -169.4049 -53.1901 71.1763 17.4766 133.6913 -101.9422 3.6864 -174.7625 176.5846 -1.8644 -27.1355 -144.866 90.7394 -151.2748 90.9947 -33.3999 26.4758 148.6602 -86.7639 149.8077 -88.0079 36.5679 19.9219 -100.8408 148.8846 126.5905 5.8277 -104.4469 -117.3287 121.9085 11.6339 53.4573 -129.3013 176.5542 -6.2044 -73.8545 103.387 27.622 -90.5259 145.3877 154.6698 36.522 -87.5644 -87.2346 154.6176 30.5312 -169.4294 10.9871 68.6735 -110.91 -50.137 130.2795 177.572 -62.796 58.2619 -66.4524 53.1795 174.2375 57.9524 177.5844 -61.3577 54.7998 173.736 -66.6712 -60.6174 58.3188 177.9117 174.3032 -66.7605 52.8323 -53.7224 68.1523 -172.73 57.018 178.8927 -61.9896 -177.7276 -55.8529 63.2648 57.084 177.1728 -63.729 -54.8617 65.2272 -175.6746 -178.3319 -58.2431 60.8551 166.7057 43.4465 -74.2812 -14.8278 -138.0871 104.1853 157.4061 -24.3504 -86.2352 92.0083 29.9853 -151.7712 178.0827 -2.1929 -0.2016 179.5228 -178.2811 2.4824 -0.0296 -179.2661 0.2331 179.8248 -179.4905 0.1012 0.23 -179.707 179.4509 -0.4861 -0.0314 179.6191 -179.6217 0.0288 -0.1988 -179.8492 179.7381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 49 49 49 1.00e+00 60 F 0.000000 4.447427 0.000000 3.539805 3.054676 0.000000 4.844223 4.880913 6.080786 0.000000 4.777162 4.117285 6.104096 2.266075 0.000000 2.626631 2.367828 3.555886 3.661652 2.797817 0.000000 3.341468 3.295226 2.318117 6.786583 6.075014 3.315086 0.000000 4.858330 5.375688 3.517431 8.897191 8.329742 5.548309 2.281222 0.000000 1.832315 3.307810 3.571578 4.796774 3.926481 1.466671 2.626078 4.661552 0.000000 2.976102 2.576978 2.927952 5.759269 4.759453 2.117339 1.437069 3.664020 1.569869 0.000000 2.761466 3.191123 4.023447 2.374593 2.419057 1.465619 4.438784 6.549157 2.526017 3.460130 0.000000 1.896605 4.477295 4.406542 3.057626 3.467691 2.428867 4.714491 6.543788 2.624981 3.953798 1.570741 0.000000 3.375514 1.212336 2.848426 4.637782 3.756329 1.378113 2.587927 4.840261 2.098179 1.563141 2.556807 3.609932 0.000000 4.399180 4.560234 3.560185 8.187188 7.307041 4.621679 1.483996 1.476984 3.703071 2.554462 5.826815 5.975039 3.914520 0.000000 3.606899 3.433415 1.222890 6.855031 6.555469 3.814241 1.367007 2.337744 3.424234 2.484008 4.610929 4.874691 3.025445 2.377585 0.000000 4.773009 4.811238 2.464927 8.364517 8.076943 5.313619 2.337066 1.461084 4.743693 3.736284 6.123138 6.244743 4.494238 2.397296 1.538102 0.000000 2.800214 5.546021 5.824868 3.325882 3.408135 3.255369 5.727775 7.544572 3.262985 4.792758 2.579516 1.537221 4.605043 6.826813 6.135513 7.466304 0.000000 2.798248 5.344868 4.758309 3.244014 4.485494 3.704456 5.638814 7.235604 3.986853 5.139092 2.555882 1.530362 4.679971 6.934216 5.455359 6.720161 2.519438 0.000000 4.166402 3.986869 5.470890 1.260547 1.251539 2.567951 5.831932 8.020768 3.749720 4.683081 1.570480 2.607634 3.611937 7.180424 6.086747 7.617136 2.889660 3.367530 0.000000 4.333751 5.494423 4.670380 8.477578 7.464555 4.943662 2.494437 2.457971 3.701658 3.053279 6.140668 6.018016 4.608089 1.531756 3.570829 3.654880 6.565344 7.095913 7.428036 0.000000 5.669503 4.675209 4.390765 8.883328 7.754926 5.273831 2.486355 2.512074 4.610991 3.192826 6.611199 7.042987 4.314503 1.540392 3.310750 3.240764 7.863152 8.088506 7.806504 2.535183 0.000000 5.126581 5.866049 3.003147 8.824874 8.884855 6.168995 3.573063 2.503533 5.595832 4.897072 6.703647 6.586317 5.538622 3.713120 2.544817 1.518929 7.866842 6.745225 8.246906 4.692973 4.708418 0.000000 6.003004 6.245764 3.366795 9.140772 9.431898 6.848842 4.581911 3.761864 6.524607 5.812409 7.214096 7.211379 6.148143 4.901844 3.335645 2.522926 8.608358 7.150193 8.700279 6.018105 5.701679 1.400375 0.000000 5.065806 6.788111 3.913589 9.222469 9.342809 6.643882 4.167512 2.901028 5.844905 5.428606 7.102687 6.674912 6.256141 4.146081 3.410468 2.545305 7.817073 6.769443 8.672449 4.702914 5.374328 1.399311 2.413114 0.000000 6.713864 7.419630 4.457065 9.808297 10.346257 7.850992 5.803658 4.910166 7.516659 6.991789 8.030013 7.853627 7.292239 6.126334 4.565026 3.813240 9.240496 7.550736 9.505377 7.096445 7.026332 2.428794 1.395774 2.790735 0.000000 5.893043 7.883744 4.884941 9.888181 10.268213 7.675290 5.482840 4.284509 6.936709 6.677357 7.933160 7.367158 7.385560 5.539346 4.620611 3.826922 8.511156 7.194735 9.483255 6.020548 6.762445 2.425931 2.786300 1.396282 2.414703 0.000000 6.667977 8.166924 5.116243 10.167459 10.740674 8.228308 6.186411 5.124021 7.702721 7.372290 8.365761 7.928454 7.849826 6.396504 5.098937 4.326924 9.197959 7.574118 9.876188 7.101176 7.486562 2.808508 2.419440 2.422238 1.397003 1.396918 0.000000 5.860395 6.107258 4.367790 9.860491 9.218583 6.460085 3.150626 1.015278 5.585181 4.491554 7.514019 7.550538 5.666351 2.068102 3.210889 2.069996 8.527847 8.248485 8.961445 2.924758 2.565672 2.967483 4.099059 3.358109 5.215020 4.652371 5.446257 0.000000 2.439438 4.100040 4.633474 5.160709 3.974434 2.160100 3.363223 5.237767 1.092873 2.253820 3.145664 3.088041 2.916661 4.137145 4.359604 5.559888 3.200015 4.563406 4.053436 3.761212 4.954774 6.452811 7.476020 6.581131 8.462285 7.684780 8.558868 6.096639 0.000000 3.835737 3.044460 3.904339 6.380345 5.027088 2.754963 2.064489 3.986487 2.203158 1.092876 4.205037 4.758665 2.205508 2.615499 3.308427 4.333248 5.361057 6.063300 5.209175 2.899177 2.836288 5.635623 6.610504 6.158133 7.846447 7.470175 8.227483 4.653884 2.411902 0.000000 3.173427 2.960703 3.507409 2.574720 3.153552 2.073283 4.483499 6.494655 3.162313 3.750970 1.096147 2.180111 2.648455 5.950597 4.340222 5.833687 3.466430 2.576081 2.163931 6.498392 6.715619 6.303441 6.619304 6.826753 7.390386 7.580011 7.841853 7.448077 3.988170 4.621031 0.000000 5.660843 4.837664 2.838939 8.818948 8.483249 5.803716 2.916682 2.154086 5.428417 4.221112 6.651935 6.983664 4.780951 2.919649 2.119789 1.103844 8.251905 7.456326 8.071118 4.351378 3.245517 2.136788 2.623295 3.383106 4.000883 4.534348 4.784745 2.366185 6.263493 4.708043 6.270750 0.000000 3.780960 5.970714 6.514517 2.722331 3.165463 3.822313 6.617203 8.518147 4.149876 5.613500 2.861749 2.161154 5.178632 7.788306 6.957376 8.345336 1.094160 2.732968 2.609604 7.598115 8.755428 8.728185 9.367210 8.736747 9.964413 9.377477 9.971768 9.507256 4.104993 6.165894 3.668698 9.075477 0.000000 3.021644 5.373941 6.006447 3.750748 3.114407 3.027448 5.519520 7.405525 2.912302 4.429990 2.797217 2.194494 4.370663 6.509598 6.155450 7.485426 1.093260 3.484638 3.003168 6.133482 7.426134 8.070308 8.916116 8.062507 9.671750 8.893621 9.664287 8.346577 2.532227 4.796423 3.843468 8.241676 1.769868 0.000000 2.956647 6.421281 6.294871 4.266694 4.489146 4.120858 6.140230 7.721788 3.816687 5.370474 3.526895 2.175103 5.413630 7.117091 6.526822 7.728852 1.093024 2.777630 3.959661 6.697511 8.281916 7.988039 8.784623 7.745570 9.305820 8.334810 9.098704 8.697697 3.677954 5.948603 4.310983 8.608422 1.775374 1.774591 0.000000 2.938340 5.052084 4.044835 3.740485 5.015332 3.836203 5.310023 6.774035 4.157335 5.030531 2.816481 2.181480 4.524678 6.639102 4.878224 6.078502 3.480314 1.093897 3.855664 7.002670 7.788077 5.986899 6.244753 6.107919 6.600979 6.475244 6.713459 7.768939 4.935523 6.048897 2.426186 6.758570 3.765125 4.341342 3.756371 0.000000 3.764445 5.658464 5.489152 2.534104 4.221647 4.121282 6.466204 8.188606 4.684954 5.832541 2.742535 2.135143 5.138259 7.819125 6.285468 7.614810 2.781905 1.093347 3.037810 8.020616 8.878676 7.678025 7.984022 7.785139 8.373093 8.187436 8.472982 9.198542 5.200686 6.707385 2.717036 8.274133 2.547859 3.762557 3.189638 1.775454 0.000000 3.048879 6.303616 5.414696 4.132357 5.332029 4.533186 6.165833 7.545188 4.530511 5.772871 3.519681 2.182089 5.542438 7.338611 5.999144 7.127982 2.724286 1.094444 4.287954 7.337880 8.609417 7.002529 7.465643 6.807978 7.727787 7.097861 7.554167 8.550925 4.982300 6.678189 3.643131 7.961394 3.000577 3.757858 2.533213 1.777651 1.781779 0.000000 3.674946 5.748974 4.573510 8.172968 7.373096 4.848460 2.702547 2.684096 3.481267 3.245491 5.860624 5.475911 4.751397 2.166054 3.587433 3.740060 5.993510 6.453072 7.208054 1.092492 3.483601 4.484636 5.846888 4.234387 6.780190 5.450267 6.616178 3.328549 3.558591 3.374717 6.236415 4.636451 7.064313 5.674613 5.983991 6.394302 7.434583 6.565497 0.000000 4.411643 5.333150 5.116628 8.176995 6.920180 4.635218 2.841950 3.423584 3.420484 2.876412 5.922075 5.897678 4.401277 2.190064 4.124251 4.490935 6.260689 7.141840 7.050384 1.094310 2.774324 5.628109 6.906377 5.706718 8.026135 7.020017 8.079058 3.880766 3.221676 2.404145 6.423778 5.104363 7.256142 5.668743 6.468720 7.182137 7.986484 7.435207 1.784145 0.000000 5.346721 6.462986 5.539206 9.570044 8.521460 6.030242 3.426719 2.710330 4.788127 4.100177 7.234302 7.075622 5.642380 2.155325 4.372153 4.112635 7.578908 8.119625 8.515702 1.093936 2.791580 5.071142 6.415363 4.978579 7.451762 6.255782 7.387067 2.810901 4.779277 3.842090 7.578503 4.723995 8.625956 7.128681 7.643562 8.007546 9.068316 8.303514 1.774059 1.766478 0.000000 6.060538 4.409689 4.107927 8.938679 7.933776 5.469538 2.726595 2.746028 5.050380 3.521970 6.734425 7.315226 4.320551 2.182763 3.159234 3.011202 8.285755 8.249719 7.923420 3.488287 1.093740 4.497183 5.265797 5.409143 6.639114 6.752545 7.285749 2.734217 5.561602 3.339857 6.673523 2.664866 9.117381 7.930116 8.775803 7.831187 8.992388 8.851608 4.322517 3.793594 3.778037 0.000000 6.497470 5.764476 5.334849 9.928064 8.754357 6.293639 3.430777 2.811214 5.516865 4.192037 7.637653 7.977427 5.390705 2.171749 4.193185 3.800406 8.731660 9.023406 8.837945 2.763360 1.094448 5.150247 6.183187 5.688156 7.454997 7.048163 7.833731 2.491493 5.751676 3.757528 7.772094 3.773490 9.662843 8.261407 9.075434 8.732164 9.854098 9.475096 3.774891 3.074882 2.572133 1.777877 0.000000 5.712653 4.391424 4.797194 8.540720 7.181257 4.933956 2.791936 3.460778 4.362933 2.975745 6.356721 6.908441 4.019031 2.194329 3.847327 4.124833 7.592598 8.092500 7.394077 2.811215 1.094332 5.613599 6.590510 6.265319 7.928230 7.659603 8.399496 3.625711 4.552126 2.286256 6.580305 4.149098 8.435672 7.034757 8.091306 7.906126 8.805323 8.667265 3.800167 2.605535 3.188097 1.773628 1.764368 0.000000 6.390515 5.853665 3.271772 9.075372 9.321038 6.821151 4.658999 4.089714 6.685642 5.817287 7.219054 7.445743 5.962626 5.065767 3.373769 2.711867 8.893327 7.429753 8.630474 6.359448 5.619013 2.155032 1.086876 3.398205 2.153878 3.873154 3.403134 4.371740 7.678156 6.576130 6.542775 2.399220 9.592940 9.164579 9.192970 6.493487 8.173272 7.883624 6.338551 7.164437 6.794642 4.997544 6.162344 6.459575 0.000000 4.729034 6.834830 4.209185 9.218769 9.155174 6.444179 3.894368 2.538127 5.447343 5.105676 7.015823 6.493756 6.150651 3.660297 3.493267 2.734896 7.480664 6.766434 8.576734 3.908211 4.998290 2.143887 3.391008 1.084662 3.875298 2.162755 3.409585 3.031488 6.042012 5.731550 6.907601 3.711539 8.468354 7.627331 7.346523 6.258274 7.825216 6.744636 3.346981 4.930810 4.117662 5.248530 5.231944 5.842482 4.286789 0.000000 7.540448 7.918914 5.082004 10.235831 10.905851 8.523138 6.648941 5.864337 8.330287 7.785830 8.611484 8.519419 7.925770 7.043781 5.348443 4.674954 9.953965 8.100749 10.023027 8.094842 7.841113 3.409872 2.152792 3.876911 1.086199 3.401314 2.157611 6.128109 9.317953 8.656428 7.870859 4.684449 10.605471 10.434657 10.060375 7.089451 8.835390 8.318135 7.815212 8.999240 8.465349 7.347066 8.291427 8.728046 2.476252 4.961435 0.000000 6.198542 8.681673 5.740342 10.371246 10.773604 8.233343 6.145831 4.915227 7.380198 7.278382 8.449819 7.705964 8.078774 6.118470 5.433653 4.696152 8.718276 7.500338 9.985330 6.356554 7.418065 3.407209 3.872685 2.152525 3.400751 1.086401 2.156476 5.261647 8.029155 8.042674 8.185463 5.483695 9.604160 9.118302 8.407454 6.878681 8.518696 7.248160 5.667105 7.351196 6.517775 7.530725 7.633335 8.291411 4.959529 2.490268 4.301554 0.000000 7.467029 9.135023 6.087894 10.841585 11.564579 9.134610 7.237197 6.181371 8.627208 8.387303 9.162601 8.641431 8.823182 7.458961 6.147509 5.412996 9.882961 8.138990 10.641944 8.101847 8.565932 3.894599 3.404497 3.406930 2.157936 2.158316 1.086098 6.476296 9.473251 9.264720 8.613416 5.848818 10.617196 10.421756 9.716483 7.274634 9.002868 8.028477 7.560269 9.082786 8.363409 8.367421 8.891409 9.480419 4.300794 4.309327 2.488377 2.487206 0.000000 0.2923692 0.1188187 0.1025153 1 -1600.79603766 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.28D-14 1.00D-09 XBig12= 2.18D+02 4.48D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.28D-14 1.00D-09 XBig12= 5.00D+01 1.56D+00. 147 vectors produced by pass 2 Test12= 4.28D-14 1.00D-09 XBig12= 3.91D-01 7.14D-02. 147 vectors produced by pass 3 Test12= 4.28D-14 1.00D-09 XBig12= 1.55D-03 2.99D-03. 147 vectors produced by pass 4 Test12= 4.28D-14 1.00D-09 XBig12= 2.99D-06 1.64D-04. 110 vectors produced by pass 5 Test12= 4.28D-14 1.00D-09 XBig12= 3.44D-09 6.26D-06. 26 vectors produced by pass 6 Test12= 4.28D-14 1.00D-09 XBig12= 3.65D-12 1.50D-07. 3 vectors produced by pass 7 Test12= 4.28D-14 1.00D-09 XBig12= 4.03D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 874 with 150 vectors. Isotropic polarizability for W= 0.000000 312.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT25447.700S 2018-04-14T18:31:53.000 -14.37702 -14.35813 -14.33221 -10.29432 -10.29376 -10.27015 -10.25208 -10.24846 -10.24472 -10.23307 -10.23099 -10.21334 -10.19718 -10.18972 -10.18922 -10.18863 -10.18847 -10.18579 -10.18232 -10.18009 -10.17351 -10.17307 -7.92943 -5.89421 -5.89134 -5.88411 -1.05173 -1.04052 -0.99228 -0.98069 -0.96643 -0.90396 -0.89477 -0.85163 -0.82290 -0.79266 -0.77015 -0.74956 -0.74173 -0.72550 -0.69935 -0.69342 -0.68535 -0.66964 -0.62037 -0.61140 -0.60311 -0.59172 -0.57599 -0.54697 -0.51948 -0.51208 -0.50395 -0.50123 -0.48923 -0.48045 -0.46850 -0.46305 -0.45579 -0.45049 -0.44072 -0.43874 -0.43447 -0.42608 -0.42302 -0.41963 -0.41503 -0.41204 -0.41040 -0.40723 -0.39227 -0.38970 -0.38404 -0.37946 -0.37843 -0.37040 -0.36724 -0.36177 -0.35988 -0.35759 -0.35693 -0.35374 -0.33985 -0.33817 -0.33721 -0.32528 -0.31267 -0.27742 -0.26637 -0.25538 -0.25054 -0.24928 -0.24325 -0.23460 -0.22578 -0.21898 -0.20368 -0.20020 -0.00735 -0.00266 0.00705 0.01385 0.01959 0.05999 0.07856 0.08183 0.10066 0.10315 0.10855 0.11917 0.12423 0.12744 0.13161 0.13654 0.13971 0.15054 0.15500 0.15950 0.16565 0.16785 0.17482 0.17656 0.18165 0.18349 0.19047 0.19268 0.19655 0.20152 0.20387 0.20760 0.21187 0.21652 0.22005 0.22698 0.23112 0.23851 0.24649 0.25890 0.26861 0.27131 0.27880 0.28400 0.29816 0.30498 0.30803 0.31629 0.32607 0.34110 0.35122 0.35483 0.36236 0.37485 0.40015 0.40158 0.41016 0.42442 0.42703 0.45436 0.46971 0.47868 0.48129 0.50034 0.51183 0.51555 0.52507 0.53118 0.53455 0.54087 0.54767 0.55295 0.55689 0.55822 0.56604 0.57749 0.58297 0.58621 0.59121 0.59556 0.60310 0.60615 0.60758 0.61321 0.61938 0.62387 0.63029 0.63456 0.64491 0.65460 0.66324 0.66793 0.67453 0.67700 0.68169 0.68832 0.69202 0.70039 0.70716 0.72557 0.73994 0.74346 0.74487 0.76033 0.76343 0.77368 0.77920 0.78954 0.79414 0.80390 0.80678 0.81653 0.82500 0.82630 0.82786 0.83274 0.83687 0.84303 0.84924 0.85251 0.85625 0.86640 0.86897 0.87449 0.87633 0.88626 0.88649 0.89300 0.89924 0.90459 0.91000 0.91251 0.91588 0.92074 0.92743 0.93020 0.94187 0.94492 0.94813 0.95094 0.95489 0.96121 0.96515 0.96947 0.97753 0.98454 0.98556 0.99176 1.01256 1.02364 1.03059 1.03768 1.04735 1.05795 1.07427 1.08044 1.08564 1.09495 1.09801 1.11019 1.11946 1.13299 1.13601 1.15412 1.16072 1.16578 1.18200 1.19128 1.20106 1.20706 1.23514 1.24778 1.26503 1.28073 1.29406 1.31032 1.31831 1.33701 1.34196 1.35810 1.37484 1.40213 1.40617 1.41359 1.41894 1.42651 1.43440 1.44200 1.45351 1.45794 1.46713 1.47972 1.50748 1.51234 1.53878 1.55021 1.56274 1.56964 1.58353 1.59726 1.61004 1.63032 1.64715 1.65496 1.66183 1.68466 1.69893 1.70878 1.73797 1.74329 1.75553 1.76821 1.77635 1.78469 1.78890 1.79838 1.80535 1.80855 1.81353 1.82942 1.83338 1.84185 1.84791 1.85590 1.86192 1.86329 1.87037 1.87147 1.87904 1.88700 1.88847 1.89803 1.90886 1.91064 1.91592 1.92031 1.92595 1.92929 1.94405 1.94677 1.95617 1.96102 1.96531 1.97226 1.97609 1.97992 1.98495 1.99237 2.00142 2.00549 2.01948 2.02832 2.04047 2.04155 2.04708 2.04990 2.05717 2.06532 2.07203 2.07870 2.08942 2.09288 2.10121 2.10723 2.10943 2.11554 2.12803 2.13166 2.14431 2.14543 2.15576 2.16007 2.18331 2.19271 2.19409 2.19903 2.21023 2.23967 2.26248 2.27017 2.27897 2.28528 2.29179 2.31330 2.31844 2.33066 2.33555 2.34330 2.35265 2.35657 2.37148 2.37526 2.38522 2.39284 2.40810 2.41564 2.44300 2.44498 2.44947 2.46894 2.47556 2.49030 2.49479 2.50438 2.51222 2.52064 2.52417 2.53215 2.54102 2.55426 2.55890 2.56934 2.57616 2.59153 2.60044 2.60592 2.61073 2.62812 2.63973 2.64453 2.66310 2.66778 2.67598 2.69259 2.70086 2.70724 2.71164 2.72617 2.73112 2.73334 2.74294 2.75252 2.75659 2.75941 2.76650 2.77529 2.78342 2.78778 2.81403 2.82198 2.84360 2.85548 2.86661 2.87337 2.88248 2.88909 2.90258 2.90948 2.91219 2.92220 2.92667 2.94542 2.96631 2.98117 2.99267 3.01833 3.02258 3.06008 3.06907 3.07353 3.09406 3.11723 3.16599 3.19659 3.19947 3.20017 3.21884 3.23222 3.23761 3.24420 3.25612 3.25646 3.33863 3.34705 3.38370 3.39639 3.42095 3.42498 3.42910 3.43623 3.43813 3.45020 3.45826 3.48032 3.48802 3.49662 3.50728 3.51726 3.89781 3.92414 3.96983 4.08342 4.13455 4.14773 4.16200 4.17707 4.20373 4.24339 4.24533 4.28319 4.38689 4.40946 4.44062 4.44552 4.47998 4.50687 4.54978 4.57260 4.59388 4.62225 4.69160 4.72565 4.78908 4.81399 4.86291 4.95167 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 S 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 H H H H H H H H H H H H H H H H H H H H H H 0.029657 -0.532850 -0.560971 -0.653567 -0.647745 -0.437426 -0.459891 -0.564755 -0.051023 -0.050054 0.023914 -0.133784 0.591739 0.300028 0.623291 -0.064288 -0.298398 -0.315285 0.528693 -0.306882 -0.313617 0.115251 -0.131269 -0.118338 -0.106586 -0.105771 -0.099116 0.268258 0.150251 0.160552 0.108769 0.132574 0.121381 0.111586 0.110006 0.112599 0.130266 0.108581 0.122634 0.114605 0.122870 0.121608 0.124713 0.120438 0.096188 0.099727 0.101451 0.100135 0.099850 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S 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 0.029657 -0.532850 -0.560971 -0.653567 -0.647745 -0.437426 -0.459891 -0.296497 0.099228 0.110498 0.132683 -0.133784 0.591739 0.300028 0.623291 0.068286 0.044576 0.036162 0.528693 0.053228 0.053142 0.115251 -0.035081 -0.018611 -0.005135 -0.005637 0.000735 -1.00000 299.165 -25.391 331.595 -4.269 -3.474 305.300 322.496 -32.225 384.056 -9.045 -10.815 371.825 -6.9521 -0.0013 0.0012 0.0013 5.7499 7.2214 19.7135 27.2774 31.8523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5350 27.1479 31.5295 39.8041 45.3341 56.6578 69.4348 77.1687 120.3608 125.3107 136.5001 153.4954 163.0870 192.1383 207.9570 229.5833 238.5547 244.8599 255.3511 267.1582 269.5704 289.3650 297.0952 306.5724 312.2897 340.4639 349.8703 362.9188 376.8986 408.4959 419.9961 456.3897 472.3902 484.7794 495.4822 512.6363 525.1989 544.4128 572.5827 598.2846 611.4067 629.0955 637.1874 651.7275 667.0841 698.0298 708.6642 728.4955 765.3239 781.3562 799.0726 799.9781 849.6781 859.3474 867.5677 871.4951 881.7650 924.3274 927.7717 935.8617 952.0567 956.8112 962.6299 967.5172 979.5372 984.6979 1006.4141 1014.7767 1016.0843 1029.4506 1035.0988 1050.8309 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