Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 72 72 130 130 690 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) Int=UltraFine Freq Test 448.21279999999973 3 1 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;12;13;14;15;1;2;3;4;5;6;7;8;9;10;11;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/rA:72nO0O0O0O0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6158,-.8606,.3488;-2.1404,-.3285,.6532;.2751,.6181,-.5143;3.2182,.6506,-1.3734;-3.6284,.0878,-1.1448;5.1483,-1.9865,.2597;-1.9784,2.4268,1.1601;5.0873,2.792,.9699;-4.7726,3.147,1.3816;-6.5056,.885,1.0174;1.7377,2.9213,-1.6756;2.335,-3.7306,.1661;-2.5087,-3.2045,.5095;6.7496,.4162,.8898;-5.3156,-2.0059,-1.9602;1.3893,-1.4734,-.0582;-1.139,-1.2016,.1224;.2307,-.5435,.3201;1.2777,-2.8343,.642;-1.2282,-2.5646,.8212;-.0847,-3.4853,.3864;3.4677,-.6189,-.7695;-2.5788,.6099,-.3275;4.9362,-.7186,-.351;5.3099,.4224,.6045;-2.9935,1.9489,.2847;4.9158,1.7742,-.0134;-4.3101,1.8355,1.0505;3.4556,1.7549,-.4934;-5.376,1.1539,.1901;-4.8439,-.1477,-.4248;-5.8337,-.7622,-1.4107;3.0876,3.0221,-1.2611;1.3538,-1.624,-1.1471;-1.3201,-1.3556,-.9526;.3417,-.1823,1.3494;1.4201,-2.6997,1.7221;-1.1879,-2.4172,1.908;-.1485,-4.4366,.9317;-.1869,-3.7272,-.6812;3.3153,-1.3869,-1.5384;-1.7904,.8448,-1.04;5.5718,-.6552,-1.2445;4.8001,.2832,1.5666;-3.1163,2.693,-.5129;5.5774,2.0009,-.8593;-4.1671,1.3097,2.0017;2.7715,1.6753,.3615;2.2653,-4.6273,.6457;3.2428,-3.3435,.4179;-2.5778,-4.0923,1.0053;-3.2715,-2.6239,.8541;-5.7058,1.8398,-.5996;-4.6571,-.88,.3715;.3312,.3242,-1.4396;-6.7922,-.9615,-.9207;-6.0167,-.0699,-2.2408;3.7055,3.1266,-2.1591;3.2013,3.9142,-.6377;7.0043,-.4653,1.3332;6.9669,1.1522,1.5605;5.0386,-2.6621,-.4311;-1.1508,2.4726,.6516;4.485,2.5999,1.7087;-4.8979,3.6423,.5542;-6.2322,.2516,1.7027;-5.9567,-2.3574,-2.67;-4.4306,-1.83,-2.4342;1.5254,3.7354,-2.1631;-2.8626,-3.467,-.3993;7.5122,.526,.2367;-5.0979,-2.8539,-1.4566; g16 Output=mol.log NProcShared=64 Mem=1Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) In 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=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=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 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=8,38=5,53=1/2 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here 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 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 16 22 17 23 18 55 22 29 23 31 24 62 26 63 27 64 28 65 30 66 33 69 19 49 50 20 51 52 70 25 60 61 71 32 67 68 72 18 19 34 18 20 35 36 21 37 21 38 39 40 24 41 26 42 25 43 27 44 28 45 29 46 30 47 33 48 31 53 32 54 56 57 58 59 1.4302 1.4264 1.4307 1.4264 1.4309 0.9725 1.4278 1.4319 1.4291 1.4322 1.4232 0.9725 1.4231 0.9724 1.4256 0.9724 1.4295 0.9724 1.4257 0.9724 1.4157 0.9724 1.4655 1.0193 1.0185 1.465 1.0192 1.0187 1.01 1.4677 1.0191 1.0192 1.01 1.455 1.019 1.0192 1.01 1.533 1.5345 1.0998 1.5324 1.5343 1.101 1.0965 1.5314 1.0977 1.5311 1.0975 1.0984 1.0994 1.5302 1.0974 1.5296 1.0883 1.5344 1.0983 1.5377 1.0977 1.5273 1.0977 1.5372 1.0976 1.53 1.0962 1.5266 1.0978 1.5347 1.0967 1.5262 1.0978 1.0948 1.0963 1.095 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 16 17 18 22 23 24 26 27 28 30 33 19 19 49 20 20 20 51 51 52 25 25 25 60 60 61 32 32 32 67 67 68 1 1 1 18 18 19 2 2 2 18 18 20 3 3 3 16 16 17 12 12 12 16 16 21 13 13 13 17 17 21 19 19 19 20 20 39 1 1 1 4 4 24 2 2 2 5 5 26 6 6 6 22 22 25 14 14 14 24 24 27 7 7 7 23 23 28 8 8 8 25 25 29 9 9 9 26 26 30 4 4 4 27 27 33 10 10 10 28 28 31 5 5 5 30 30 32 15 15 15 31 31 56 11 11 11 29 29 58 1 2 3 4 5 6 7 8 9 10 11 12 12 12 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 22 23 55 29 31 62 63 64 65 66 69 49 50 50 51 52 70 52 70 70 60 61 71 61 71 71 67 68 72 68 72 72 18 19 34 19 34 34 18 20 35 20 35 35 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108.5673 111.0358 108.316 110.8286 109.2145 108.8269 110.9036 109.4648 106.5385 109.9414 109.7783 110.1607 110.2909 109.3536 107.4052 111.678 109.4461 108.5551 108.6418 109.7933 108.1569 110.9711 109.6812 109.544 109.0811 108.2736 106.3364 110.5883 110.9915 111.4169 111.044 106.9268 108.6242 112.0605 110.468 107.5524 108.0391 110.3176 107.3084 111.1974 109.6208 110.2529 110.8672 106.9692 109.2632 112.0513 109.5175 108.0791 110.927 108.976 108.2555 110.6082 110.0677 107.9217 108.5411 107.7422 108.9006 110.8289 111.4188 109.3147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 22 22 22 16 16 16 23 23 23 17 17 17 55 55 55 29 29 29 22 22 22 31 31 31 23 23 23 62 62 62 63 63 63 64 64 64 65 65 65 66 66 66 69 69 69 49 49 49 50 50 50 51 51 51 52 52 52 70 70 70 60 60 60 61 61 61 71 71 71 67 67 67 68 68 68 72 72 72 1 1 1 19 19 19 34 34 34 1 1 1 18 18 18 34 34 34 2 2 2 20 20 20 35 35 35 2 2 2 18 18 18 35 35 35 12 12 12 16 16 16 37 37 37 13 13 13 17 17 17 38 38 38 1 1 1 4 4 4 41 41 41 2 2 2 5 5 5 42 42 42 6 6 6 22 22 22 43 43 43 14 14 14 24 24 24 44 44 44 7 7 7 23 23 23 45 45 45 8 8 8 25 25 25 46 46 46 9 9 9 26 26 26 47 47 47 4 4 4 27 27 27 48 48 48 10 10 10 28 28 28 53 53 53 5 5 5 30 30 30 54 54 54 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 16 16 16 22 22 22 17 17 17 23 23 23 18 18 18 22 22 22 29 29 29 23 23 23 31 31 31 24 24 24 26 26 26 27 27 27 28 28 28 30 30 30 33 33 33 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 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 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 18 19 34 4 24 41 18 20 35 5 26 42 16 17 36 1 24 41 27 33 48 2 26 42 30 32 54 22 25 43 23 28 45 25 29 46 26 30 47 28 31 53 29 58 59 16 21 37 16 21 37 17 21 38 17 21 38 17 21 38 24 27 44 24 27 44 24 27 44 31 56 57 31 56 57 31 56 57 3 17 36 3 17 36 3 17 36 12 21 37 12 21 37 12 21 37 3 16 36 3 16 36 3 16 36 13 21 38 13 21 38 13 21 38 20 39 40 20 39 40 20 39 40 19 39 40 19 39 40 19 39 40 6 25 43 6 25 43 6 25 43 7 28 45 7 28 45 7 28 45 14 27 44 14 27 44 14 27 44 8 29 46 8 29 46 8 29 46 9 30 47 9 30 47 9 30 47 4 33 48 4 33 48 4 33 48 10 31 53 10 31 53 10 31 53 11 58 59 11 58 59 11 58 59 5 32 54 5 32 54 5 32 54 15 56 57 15 56 57 15 56 57 -118.8886 119.6718 -0.4329 88.2794 -148.729 -31.6469 87.8466 -149.7411 -31.4597 86.1507 -148.453 -29.8013 51.2187 -71.0207 170.5357 61.7631 -61.4475 -176.6955 59.9186 -177.5514 -61.7523 66.2101 -60.3398 -173.099 60.2828 -177.2782 -60.5127 67.1178 -170.805 -51.3651 55.7574 178.9383 -63.4441 -62.3081 59.2147 178.6995 59.5295 -60.8735 179.2912 -63.91 57.8315 177.9653 -179.8624 -59.7907 58.6738 179.0694 -58.3975 60.133 63.0543 -174.4126 -55.8821 -177.79 59.9021 -58.9178 -61.4954 176.1967 57.3767 60.3795 -61.9284 179.2517 -60.7494 177.7703 58.6745 -177.2409 61.2788 -57.8169 61.0102 -60.4701 -179.5659 -175.4106 62.5852 -54.5487 -59.0159 178.9799 61.8461 62.7372 -59.267 -176.4008 69.6454 -171.189 -46.691 -171.1065 -51.9409 72.5571 -51.2871 67.8785 -167.6235 -65.4413 173.4032 52.3834 175.1149 53.9594 -67.0604 56.1872 -64.9684 174.0119 -67.0781 172.9177 48.3558 172.0995 52.0953 -72.4665 52.2061 -67.7982 167.64 64.6129 -174.2334 -53.2125 -175.1554 -54.0016 67.0192 -54.4801 66.6737 -172.3055 -177.9583 60.5765 -56.2715 -56.3037 -177.7689 65.3832 64.682 -56.7832 -173.6312 177.7628 -60.7526 56.0879 56.174 177.6586 -65.5009 -64.6692 56.8153 173.6558 55.0581 -67.1453 172.9716 179.3511 57.1477 -62.7354 -64.5562 173.2405 53.3573 50.1923 -71.623 168.1455 176.5532 54.7379 -65.4936 -71.9441 166.2406 46.0091 65.5107 -173.2892 -51.9512 -173.7377 -52.5377 68.8004 -53.6232 67.5769 -171.085 -66.5452 172.6557 51.4854 171.3961 50.5969 -70.5734 50.2872 -70.512 168.3177 68.4078 -172.6217 -48.4328 -169.2379 -50.2674 73.9215 -48.4854 70.4851 -165.326 -173.7243 66.7694 -53.1374 -53.6077 -173.114 66.9792 67.6432 -51.8631 -171.7699 -69.5953 169.2081 47.0383 170.946 49.7494 -72.4204 47.0012 -74.1955 163.6348 57.6357 -60.4953 177.5414 179.5284 61.3974 -60.5659 -58.8762 -177.0072 61.0294 -173.9735 66.5931 -53.3287 -54.121 -173.5544 66.5238 67.6816 -51.7518 -171.6735 59.3273 -179.6261 -60.4579 -178.9765 -57.9299 61.2382 -58.2182 62.8284 -178.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 690 A 690 A 1197 690 4126.3694916960 72 1.00e+00 60 T Berny optimization. local minimum Step number 46 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00190 0.00257 0.00364 0.00483 0.00533 0.00569 0.00601 0.00632 0.00683 0.00773 0.00808 0.00878 0.00920 0.00996 0.01128 0.01155 0.01266 0.01310 0.01429 0.01482 0.01619 0.01960 0.02110 0.02526 0.02548 0.02885 0.02982 0.03220 0.03577 0.03826 0.03918 0.04013 0.04300 0.04402 0.04417 0.04444 0.04551 0.04636 0.04705 0.04734 0.04763 0.04837 0.04875 0.04893 0.04928 0.05010 0.05032 0.05107 0.05146 0.05222 0.05358 0.05391 0.05442 0.05524 0.05608 0.05685 0.05711 0.05795 0.05804 0.05858 0.05940 0.05954 0.05996 0.06020 0.06047 0.06112 0.06179 0.06383 0.06556 0.06757 0.06804 0.07055 0.07089 0.07236 0.07538 0.07715 0.07849 0.07893 0.08061 0.08201 0.08471 0.08590 0.08768 0.09225 0.09771 0.10113 0.10410 0.10837 0.11295 0.11788 0.12027 0.12479 0.13002 0.13542 0.14243 0.14694 0.14972 0.15352 0.15597 0.15701 0.15835 0.15968 0.15972 0.15997 0.16003 0.16010 0.16020 0.16038 0.16069 0.16104 0.16129 0.16269 0.16297 0.16432 0.16730 0.16979 0.17144 0.17337 0.17589 0.17835 0.18470 0.19135 0.19198 0.19776 0.20043 0.20300 0.21481 0.22156 0.23725 0.25151 0.25616 0.26549 0.27014 0.27360 0.27908 0.27962 0.28122 0.28377 0.28658 0.29023 0.29044 0.29177 0.29585 0.29909 0.30442 0.31067 0.31542 0.33181 0.33614 0.33696 0.33760 0.33855 0.33886 0.33910 0.33936 0.33950 0.33966 0.33977 0.34032 0.34047 0.34077 0.34089 0.34125 0.34201 0.34226 0.34321 0.34366 0.34548 0.35217 0.35442 0.36319 0.36424 0.36823 0.37325 0.39140 0.39389 0.39666 0.39952 0.40149 0.40733 0.41008 0.41491 0.41641 0.41926 0.42258 0.42661 0.42879 0.44061 0.44319 0.44446 0.44476 0.44479 0.44510 0.44580 0.44629 0.44960 0.46010 0.46069 0.46449 0.52352 0.52884 0.52887 0.52906 0.52940 0.53035 0.53832 0.63084 0.78852 0.85760 -4.66512129e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 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 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 2.71435 2.66355 2.70415 2.68867 2.68102 1.85475 2.67254 2.71818 2.67472 2.71153 2.68032 1.82705 2.66180 1.84607 2.68034 1.83313 2.67692 1.83083 2.67745 1.83033 2.71024 1.82560 2.76814 1.92462 1.92455 2.85522 1.93480 1.93786 1.93776 2.84475 1.93748 1.93822 1.93782 2.84502 1.93371 1.94059 1.93506 2.90961 2.90721 2.07400 2.92553 2.89633 2.07717 2.07018 2.90182 2.08455 2.88463 2.06531 2.06858 2.07173 2.91477 2.06710 2.92298 2.06154 2.88768 2.07273 2.90445 2.06700 2.90460 2.08648 2.90121 2.07114 2.90494 2.07435 2.86539 2.07119 2.90832 2.07415 2.87451 2.07870 2.05661 2.06116 2.07439 2.06872 1.98945 2.05468 2.00441 1.99281 2.02252 1.90084 1.88722 1.90700 1.88992 1.89572 1.89812 1.90584 1.88641 1.84090 1.95103 1.90320 1.96209 1.88462 1.87590 1.88432 1.91743 1.91295 1.96480 1.91145 1.87911 1.87704 1.95087 1.90236 1.95848 1.89342 1.87490 1.88152 1.91953 1.90852 1.90197 1.92917 1.90297 1.90136 1.95568 1.84749 1.91595 1.92132 1.90146 1.92156 1.98811 1.93508 1.82956 1.91994 1.90487 1.88124 1.90717 1.91922 1.96196 1.90805 1.87482 1.89158 1.89258 1.93920 1.82843 1.97761 1.89020 1.92909 1.91639 1.91633 1.90591 1.91461 1.93399 1.87619 1.95723 1.90735 1.93114 1.90891 1.83881 1.91944 1.93445 1.91706 1.92073 1.93788 1.82852 1.92369 1.98263 1.87956 1.94039 1.90387 1.84944 1.90705 1.92130 1.92021 1.83432 1.97129 1.89698 1.91460 1.96057 1.89325 1.94013 1.94482 1.84134 1.88237 1.93388 1.99801 1.84555 1.85920 1.91869 1.90857 1.96217 1.95339 1.83654 1.92016 1.88324 1.90453 1.89990 1.85935 1.90743 2.01792 1.89366 1.88349 1.98190 1.93315 1.84632 1.91034 1.89806 1.89084 1.94707 1.83682 1.91935 1.94609 1.89502 1.91921 1.90906 1.89647 1.85895 1.94481 1.93329 1.91889 1.86217 1.92756 1.94693 1.92528 1.90449 1.89734 -2.29590 1.86582 -0.21079 1.28938 -2.87409 -0.75809 1.45200 -2.73659 -0.66320 1.92910 -2.20623 -0.08531 0.79037 -1.38637 2.87140 1.03020 -1.08862 3.13211 1.15285 -2.94329 -0.91260 1.17434 -0.96143 -3.03777 1.00307 3.11621 -1.10063 1.67039 -2.50237 -0.41377 0.65668 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1.12783 -3.12076 1.06122 -0.98779 1.07186 -1.02934 -3.07836 -1.06085 3.00750 0.93233 -3.11181 0.95653 -1.11864 1.06268 -1.15216 3.05586 1.05377 -3.06787 -0.92107 -3.11248 -0.95094 1.19586 -1.01590 1.14564 -2.99074 -3.10823 1.06854 -0.98447 -1.01442 -3.12083 1.10934 1.02402 -1.08239 -3.13540 3.11840 -1.05733 1.01152 0.98255 3.09001 -1.12432 -1.14263 0.96483 3.03368 0.87961 -1.21711 3.01490 3.02832 0.93159 -1.11959 -1.24347 2.94300 0.89182 0.89348 -1.23506 3.00987 3.03931 0.91077 -1.12748 -1.22567 2.92897 0.89072 1.04422 -3.08506 -0.95611 -3.07987 -0.92597 1.20298 -1.06542 1.08847 -3.06576 -0.97895 3.12077 1.05470 -3.13345 0.96628 -1.09980 1.03071 -1.15275 3.06437 1.00114 -3.09231 -1.01623 -3.11502 -0.92528 1.15080 -1.10190 1.08784 -3.11927 3.11720 1.02598 -1.09188 -1.02224 -3.11346 1.05187 1.05047 -1.04076 3.12458 -0.97643 3.13661 1.07395 3.11202 0.94188 -1.12078 1.04902 -1.12112 3.09941 1.10952 -0.98462 -3.06786 -3.06043 1.12861 -0.95462 -0.93712 -3.03126 1.16869 3.12193 1.07373 -1.04336 -0.96291 -3.01111 1.15498 1.10425 -0.94395 -3.06105 0.94282 3.04002 -1.10103 3.05661 -1.12938 1.01275 -1.12362 0.97358 3.11572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000045 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.154414e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 16 22 17 23 18 55 22 29 23 31 24 62 26 63 27 64 28 65 30 66 33 69 19 49 50 20 51 52 70 25 60 61 71 32 67 68 72 18 19 34 18 20 35 36 21 37 21 38 39 40 24 41 26 42 25 43 27 44 28 45 29 46 30 47 33 48 31 53 32 54 56 57 58 59 1.4364 1.4095 1.431 1.4228 1.4187 0.9815 1.4142 1.4384 1.4154 1.4349 1.4184 0.9668 1.4086 0.9769 1.4184 0.97 1.4166 0.9688 1.4168 0.9686 1.4342 0.9661 1.4648 1.0185 1.0184 1.5109 1.0239 1.0255 1.0254 1.5054 1.0253 1.0257 1.0255 1.5055 1.0233 1.0269 1.024 1.5397 1.5384 1.0975 1.5481 1.5327 1.0992 1.0955 1.5356 1.1031 1.5265 1.0929 1.0946 1.0963 1.5424 1.0939 1.5468 1.0909 1.5281 1.0968 1.537 1.0938 1.537 1.1041 1.5353 1.096 1.5372 1.0977 1.5163 1.096 1.539 1.0976 1.5211 1.1 1.0883 1.0907 1.0977 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 16 17 18 22 23 24 26 27 28 30 33 19 19 49 20 20 20 51 51 52 25 25 25 60 60 61 32 32 32 67 67 68 1 1 1 18 18 19 2 2 2 18 18 20 3 3 3 16 16 17 12 12 12 16 16 21 13 13 13 17 17 21 19 19 19 20 20 39 1 1 1 4 4 24 2 2 2 5 5 26 6 6 6 22 22 25 14 14 14 24 24 27 7 7 7 23 23 28 8 8 8 25 25 29 9 9 9 26 26 30 4 4 4 27 27 33 10 10 10 28 28 31 5 5 5 30 30 32 15 15 15 31 31 56 11 11 11 29 29 58 1 2 3 4 5 6 7 8 9 10 11 12 12 12 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 22 23 55 29 31 62 63 64 65 66 69 49 50 50 51 52 70 52 70 70 60 61 71 61 71 71 67 68 72 68 72 72 18 19 34 19 34 34 18 20 35 20 35 35 16 17 36 17 36 36 16 21 37 21 37 37 17 21 38 21 38 38 20 39 40 39 40 40 4 24 41 24 41 41 5 26 42 26 42 42 22 25 43 25 43 43 24 27 44 27 44 44 23 28 45 28 45 45 25 29 46 29 46 46 26 30 47 30 47 47 27 33 48 33 48 48 28 31 53 31 53 53 30 32 54 32 54 54 31 56 57 56 57 57 29 58 59 58 59 59 113.9869 117.7244 114.8445 114.1798 115.8819 108.91 108.1297 109.2628 108.2844 108.6166 108.7542 109.1965 108.0834 105.476 111.7859 109.0454 112.4193 107.9807 107.4811 107.9636 109.8606 109.6037 112.5746 109.5178 107.665 107.5467 111.7769 108.997 112.2128 108.4849 107.4238 107.8032 109.9808 109.3504 108.9747 110.5336 109.032 108.9399 112.0522 105.8534 109.7761 110.0834 108.9459 110.0975 113.9104 110.8718 104.826 110.0043 109.141 107.7871 109.2726 109.9633 112.4123 109.323 107.4191 108.3793 108.437 111.1078 104.7615 113.3089 108.3003 110.5288 109.801 109.7979 109.2005 109.6988 110.8095 107.4979 112.1412 109.283 110.6461 109.3727 105.3559 109.9756 110.8361 109.8395 110.0495 111.0325 104.7665 110.2193 113.5965 107.6908 111.1764 109.0837 105.9651 109.2657 110.0821 110.0201 105.0987 112.9465 108.6892 109.6983 112.3325 108.4754 111.1611 111.43 105.5012 107.8519 110.8034 114.4778 105.7421 106.5244 109.9328 109.3528 112.4242 111.9213 105.2262 110.0172 107.902 109.1217 108.8563 106.5331 109.2878 115.6182 108.4986 107.9159 113.5548 110.7616 105.7866 109.4544 108.7511 108.3371 111.5591 105.2419 109.9708 111.503 108.5767 109.9629 109.3811 108.6598 106.5101 111.4292 110.7694 109.9442 106.6948 110.4409 111.5511 110.3101 109.1191 108.7093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 22 22 22 16 16 16 23 23 23 17 17 17 55 55 55 29 29 29 22 22 22 31 31 31 23 23 23 62 62 62 63 63 63 64 64 64 65 65 65 66 66 66 69 69 69 49 49 49 50 50 50 51 51 51 52 52 52 70 70 70 60 60 60 61 61 61 71 71 71 67 67 67 68 68 68 72 72 72 1 1 1 19 19 19 34 34 34 1 1 1 18 18 18 34 34 34 2 2 2 20 20 20 35 35 35 2 2 2 18 18 18 35 35 35 12 12 12 16 16 16 37 37 37 13 13 13 17 17 17 38 38 38 1 1 1 4 4 4 41 41 41 2 2 2 5 5 5 42 42 42 6 6 6 22 22 22 43 43 43 14 14 14 24 24 24 44 44 44 7 7 7 23 23 23 45 45 45 8 8 8 25 25 25 46 46 46 9 9 9 26 26 26 47 47 47 4 4 4 27 27 27 48 48 48 10 10 10 28 28 28 53 53 53 5 5 5 30 30 30 54 54 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 16 16 16 22 22 22 17 17 17 23 23 23 18 18 18 22 22 22 29 29 29 23 23 23 31 31 31 24 24 24 26 26 26 27 27 27 28 28 28 30 30 30 33 33 33 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 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 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 18 19 34 4 24 41 18 20 35 5 26 42 16 17 36 1 24 41 27 33 48 2 26 42 30 32 54 22 25 43 23 28 45 25 29 46 26 30 47 28 31 53 29 58 59 16 21 37 16 21 37 17 21 38 17 21 38 17 21 38 24 27 44 24 27 44 24 27 44 31 56 57 31 56 57 31 56 57 3 17 36 3 17 36 3 17 36 12 21 37 12 21 37 12 21 37 3 16 36 3 16 36 3 16 36 13 21 38 13 21 38 13 21 38 20 39 40 20 39 40 20 39 40 19 39 40 19 39 40 19 39 40 6 25 43 6 25 43 6 25 43 7 28 45 7 28 45 7 28 45 14 27 44 14 27 44 14 27 44 8 29 46 8 29 46 8 29 46 9 30 47 9 30 47 9 30 47 4 33 48 4 33 48 4 33 48 10 31 53 10 31 53 10 31 53 11 58 59 11 58 59 11 58 59 5 32 54 5 32 54 5 32 54 15 56 57 15 56 57 15 56 -131.5454 106.9038 -12.0776 73.8763 -164.6732 -43.4356 83.1934 -156.7949 -37.9985 110.5293 -126.408 -4.8877 45.2848 -79.433 164.5191 59.0259 -62.3731 179.4568 66.0534 -168.6383 -52.2884 67.2847 -55.0861 -174.0517 57.4714 178.5457 -63.0613 95.7061 -143.3754 -23.7074 37.6249 161.2466 -80.3339 -71.0667 49.4158 169.8552 58.9307 -65.4876 176.1213 -46.4111 77.219 -165.5989 155.9638 -84.1348 36.8794 -176.0375 -56.0402 64.8025 69.7003 -170.3024 -49.4597 -168.5428 66.3025 -53.0673 -49.2239 -174.3786 66.2516 70.4703 -54.6844 -174.0542 -59.5411 175.3581 57.3318 -179.9213 54.9779 -63.0484 60.4315 -64.6693 177.3044 -168.7314 69.4262 -48.9728 -48.8225 -170.6649 70.9361 70.5092 -51.3333 -169.7322 54.7958 179.9761 -61.9586 175.6376 -59.1821 58.8832 -64.6371 60.5432 178.6085 -57.5899 -177.9799 64.62 -178.8062 60.8037 -56.5964 61.4131 -58.9769 -176.3771 -60.7821 172.3168 53.4183 -178.2938 54.8051 -64.0934 60.8872 -66.0139 175.0875 60.3768 -175.7761 -52.7736 -178.3317 -54.4846 68.518 -58.2066 65.6405 -171.3569 -178.0886 61.2228 -56.4061 -58.1218 -178.8105 63.5606 58.6722 -62.0164 -179.6454 178.6708 -60.5807 57.9558 56.2961 177.0445 -64.419 -65.468 55.2805 173.8169 50.3979 -69.7354 172.7406 173.5096 53.3763 -64.1476 -71.2456 168.6211 51.0971 51.1925 -70.7639 172.4529 174.1396 52.1832 -64.6 -70.2259 167.8176 51.0344 59.8297 -176.7611 -54.7812 -176.4633 -53.054 68.9258 -61.0443 62.365 -175.6551 -56.0897 178.8073 60.43 -179.5333 55.3637 -63.0137 59.0557 -66.0473 175.5754 57.361 -177.1762 -58.2254 -178.4777 -53.0148 65.9359 -63.1344 62.3285 -178.7208 178.6025 58.7839 -62.5601 -58.57 -178.3886 60.2674 60.1875 -59.6311 179.0249 -55.9454 179.7146 61.5329 178.3056 53.9655 -64.2161 60.1046 -64.2354 177.5829 63.5711 -56.4147 -175.7751 -175.3494 64.6649 -54.6955 -53.6927 -173.6784 66.9612 178.8735 61.5203 -59.7804 -55.1706 -172.5238 66.1755 63.2689 -54.0844 -175.3851 54.0198 174.1806 -63.0843 175.1309 -64.7084 58.0267 -64.3784 55.7824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448.21279999999973 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;12;13;14;15;1;2;3;4;5;6;7;8;9;10;11;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/rA:72nO0O0O0O0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7052,-.9661,.4774;-2.1843,-.644,.2996;.3985,.6541,-.0959;3.494,.0852,-1.4621;-3.8127,.2597,-1.1118;5.3358,-1.4653,1.3256;-1.5969,1.8993,1.3331;4.7087,3.1702,.1923;-4.1297,2.6487,2.3358;-6.3815,1.0582,1.4244;1.5283,1.7678,-2.396;2.5167,-3.7776,.279;-2.4061,-3.3786,-.1887;6.3849,1.1677,1.3671;-5.776,-1.256,-2.217;1.4939,-1.5698,-.0038;-1.0197,-1.3356,-.1619;.2861,-.6857,.357;1.3416,-2.9701,.6149;-1.1436,-2.7669,.3721;.073,-3.635,.0613;3.7357,-.9055,-.4823;-2.6005,.5079,-.4244;5.0739,-.6095,.2253;5.056,.8264,.7477;-2.7445,1.7096,.5387;4.7019,1.8548,-.3382;-3.9578,1.5428,1.4674;3.3564,1.4158,-.9332;-5.2211,1.2629,.6376;-4.9702,.0591,-.2879;-6.122,-.1467,-1.2598;2.8273,2.2769,-2.0636;1.5529,-1.6672,-1.0954;-1.0025,-1.3427,-1.261;.2108,-.6077,1.4471;1.2188,-2.8387,1.7032;-1.3134,-2.7172,1.4506;-.0545,-4.624,.5127;.1834,-3.7779,-1.0201;3.805,-1.8476,-1.0338;-1.8781,.7378,-1.2089;5.8496,-.705,-.5443;4.3344,.8922,1.5672;-2.9309,2.5851,-.1077;5.4662,1.8469,-1.1237;-3.7632,.6866,2.1262;2.6072,1.4117,-.1333;2.3853,-4.7236,.6326;3.3138,-3.4042,.7913;-2.6406,-4.26,.2766;-3.1856,-2.7278,-.0453;-5.4346,2.1399,.0131;-4.838,-.839,.3334;.7108,.7517,-1.0212;-7.0401,-.4105,-.7383;-6.2816,.7465,-1.8651;3.4958,2.2183,-2.9323;2.7775,3.3178,-1.7283;6.5827,.5268,2.1425;6.3643,2.1319,1.7163;5.8951,-2.1957,1.0283;-.812,1.7063,.7845;3.9449,3.2823,.7798;-4.2438,3.4447,1.7953;-6.1634,.4477,2.144;-6.4364,-1.3041,-2.9972;-4.8361,-1.0895,-2.5959;1.0154,2.473,-2.8119;-2.3349,-3.5702,-1.1935;7.1601,1.0971,.6995;-5.7721,-2.1731,-1.7616; Gaussian 16 GINC-ART GMALLOCI remark line goes here 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 0 0 0 0 0 0 0 0 0 0 0 0 448.21279999999973 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;12;13;14;15;1;2;3;4;5;6;7;8;9;10;11;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/rA:72nO0O0O0O0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6864,.9023,-.4813;-2.2023,.5545,-.3333;.3851,-.7088,.1375;3.4644,-.0638,1.5063;-3.8374,-.302,1.0995;5.3213,1.3844,-1.3261;-1.5893,-2.0247,-1.257;4.7138,-3.2052,-.0102;-4.108,-2.8315,-2.2504;-6.3782,-1.2205,-1.4243;1.5013,-1.7203,2.4908;2.4781,3.7182,-.3993;-2.4461,3.3052,.0412;6.3877,-1.2409,-1.251;-5.8204,1.244,2.1249;1.467,1.5169,-.0357;-1.0464,1.2722,.1099;.2682,.6106,-.3707;1.3113,2.8897,-.7123;-1.1746,2.6797,-.4832;.0335,3.568,-.1973;3.7086,.8878,.4891;-2.6176,-.5697,.4335;5.0551,.5724,-.1941;5.051,-.8837,-.6577;-2.7451,-1.8107,-.481;4.6938,-1.8694,.4661;-3.9511,-1.69,-1.4264;3.3402,-1.4157,1.031;-5.2236,-1.3851,-.6197;-4.9887,-.143,.2581;-6.1506,.0943,1.2107;2.8065,-2.2336,2.1908;1.5155,1.659,1.0515;-1.0391,1.3242,1.2078;.2033,.4878,-1.4573;1.1991,2.7133,-1.7954;-1.3344,2.585,-1.5602;-.0962,4.5369,-.6898;.1332,3.7555,.8782;3.7669,1.852,1.0023;-1.9008,-.7626,1.2329;5.8232,.7043,.5777;4.3373,-.9877,-1.48;-2.9317,-2.6604,.1989;5.4509,-1.8244,1.2573;-3.7561,-.86,-2.1178;2.5982,-1.4493,.225;2.3438,4.6481,-.7924;3.2822,3.3297,-.889;-2.682,4.1652,-.4617;-3.22,2.6438,-.0824;-5.4371,-2.2374,.0381;-4.8568,.73,-.3981;.6897,-.7666,1.0687;-7.0656,.3305,.6708;-6.3099,-.7745,1.8505;3.4668,-2.1352,3.0622;2.7664,-3.2876,1.8978;6.5883,-.6308,-2.0501;6.3764,-2.2186,-1.5607;5.8733,2.1301,-1.054;-.8106,-1.8042,-.7098;3.9561,-3.3463,-.5993;-4.2219,-3.6056,-1.6789;-6.1575,-.6384,-2.1663;-6.4881,1.3194,2.8966;-4.8829,1.0996,2.5184;.9892,-2.4114,2.9306;-2.3852,3.538,1.0379;7.1563,-1.138,-.5801;-5.8182,2.1419,1.6325; remark line goes here Redundant internal coordinates found in file. (old form). Charge = 3 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 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 16 22 17 23 18 55 22 29 23 31 24 62 26 63 27 64 28 65 30 66 33 69 19 49 50 20 51 52 70 25 60 61 71 32 67 68 72 18 19 34 18 20 35 36 21 37 21 38 39 40 24 41 26 42 25 43 27 44 28 45 29 46 30 47 33 48 31 53 32 54 56 57 58 59 1.4364 1.4095 1.431 1.4228 1.4187 0.9815 1.4142 1.4384 1.4154 1.4349 1.4184 0.9668 1.4086 0.9769 1.4184 0.97 1.4166 0.9688 1.4168 0.9686 1.4342 0.9661 1.4648 1.0185 1.0184 1.5109 1.0239 1.0255 1.0254 1.5054 1.0253 1.0257 1.0255 1.5055 1.0233 1.0269 1.024 1.5397 1.5384 1.0975 1.5481 1.5327 1.0992 1.0955 1.5356 1.1031 1.5265 1.0929 1.0946 1.0963 1.5424 1.0939 1.5468 1.0909 1.5281 1.0968 1.537 1.0938 1.537 1.1041 1.5353 1.096 1.5372 1.0977 1.5163 1.096 1.539 1.0976 1.5211 1.1 1.0883 1.0907 1.0977 1.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 16 17 18 22 23 24 26 27 28 30 33 19 19 49 20 20 20 51 51 52 25 25 25 60 60 61 32 32 32 67 67 68 1 1 1 18 18 19 2 2 2 18 18 20 3 3 3 16 16 17 12 12 12 16 16 21 13 13 13 17 17 21 19 19 19 20 20 39 1 1 1 4 4 24 2 2 2 5 5 26 6 6 6 22 22 25 14 14 14 24 24 27 7 7 7 23 23 28 8 8 8 25 25 29 9 9 9 26 26 30 4 4 4 27 27 33 10 10 10 28 28 31 5 5 5 30 30 32 15 15 15 31 31 56 11 11 11 29 29 58 1 2 3 4 5 6 7 8 9 10 11 12 12 12 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 22 23 55 29 31 62 63 64 65 66 69 49 50 50 51 52 70 52 70 70 60 61 71 61 71 71 67 68 72 68 72 72 18 19 34 19 34 34 18 20 35 20 35 35 16 17 36 17 36 36 16 21 37 21 37 37 17 21 38 21 38 38 20 39 40 39 40 40 4 24 41 24 41 41 5 26 42 26 42 42 22 25 43 25 43 43 24 27 44 27 44 44 23 28 45 28 45 45 25 29 46 29 46 46 26 30 47 30 47 47 27 33 48 33 48 48 28 31 53 31 53 53 30 32 54 32 54 54 31 56 57 56 57 57 29 58 59 58 59 59 113.9869 117.7244 114.8445 114.1798 115.8819 108.91 108.1297 109.2628 108.2844 108.6166 108.7542 109.1965 108.0834 105.476 111.7859 109.0454 112.4193 107.9807 107.4811 107.9636 109.8606 109.6037 112.5746 109.5178 107.665 107.5467 111.7769 108.997 112.2128 108.4849 107.4238 107.8032 109.9808 109.3504 108.9747 110.5336 109.032 108.9399 112.0522 105.8534 109.7761 110.0834 108.9459 110.0975 113.9104 110.8718 104.826 110.0043 109.141 107.7871 109.2726 109.9633 112.4123 109.323 107.4191 108.3793 108.437 111.1078 104.7615 113.3089 108.3003 110.5288 109.801 109.7979 109.2005 109.6988 110.8095 107.4979 112.1412 109.283 110.6461 109.3727 105.3559 109.9756 110.8361 109.8395 110.0495 111.0325 104.7665 110.2193 113.5965 107.6908 111.1764 109.0837 105.9651 109.2657 110.0821 110.0201 105.0987 112.9465 108.6892 109.6983 112.3325 108.4754 111.1611 111.43 105.5012 107.8519 110.8034 114.4778 105.7421 106.5244 109.9328 109.3528 112.4242 111.9213 105.2262 110.0172 107.902 109.1217 108.8563 106.5331 109.2878 115.6182 108.4986 107.9159 113.5548 110.7616 105.7866 109.4544 108.7511 108.3371 111.5591 105.2419 109.9708 111.503 108.5767 109.9629 109.3811 108.6598 106.5101 111.4292 110.7694 109.9442 106.6948 110.4409 111.5511 110.3101 109.1191 108.7093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 22 22 22 16 16 16 23 23 23 17 17 17 55 55 55 29 29 29 22 22 22 31 31 31 23 23 23 62 62 62 63 63 63 64 64 64 65 65 65 66 66 66 69 69 69 49 49 49 50 50 50 51 51 51 52 52 52 70 70 70 60 60 60 61 61 61 71 71 71 67 67 67 68 68 68 72 72 72 1 1 1 19 19 19 34 34 34 1 1 1 18 18 18 34 34 34 2 2 2 20 20 20 35 35 35 2 2 2 18 18 18 35 35 35 12 12 12 16 16 16 37 37 37 13 13 13 17 17 17 38 38 38 1 1 1 4 4 4 41 41 41 2 2 2 5 5 5 42 42 42 6 6 6 22 22 22 43 43 43 14 14 14 24 24 24 44 44 44 7 7 7 23 23 23 45 45 45 8 8 8 25 25 25 46 46 46 9 9 9 26 26 26 47 47 47 4 4 4 27 27 27 48 48 48 10 10 10 28 28 28 53 53 53 5 5 5 30 30 30 54 54 54 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 16 16 16 22 22 22 17 17 17 23 23 23 18 18 18 22 22 22 29 29 29 23 23 23 31 31 31 24 24 24 26 26 26 27 27 27 28 28 28 30 30 30 33 33 33 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 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 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 18 19 34 4 24 41 18 20 35 5 26 42 16 17 36 1 24 41 27 33 48 2 26 42 30 32 54 22 25 43 23 28 45 25 29 46 26 30 47 28 31 53 29 58 59 16 21 37 16 21 37 17 21 38 17 21 38 17 21 38 24 27 44 24 27 44 24 27 44 31 56 57 31 56 57 31 56 57 3 17 36 3 17 36 3 17 36 12 21 37 12 21 37 12 21 37 3 16 36 3 16 36 3 16 36 13 21 38 13 21 38 13 21 38 20 39 40 20 39 40 20 39 40 19 39 40 19 39 40 19 39 40 6 25 43 6 25 43 6 25 43 7 28 45 7 28 45 7 28 45 14 27 44 14 27 44 14 27 44 8 29 46 8 29 46 8 29 46 9 30 47 9 30 47 9 30 47 4 33 48 4 33 48 4 33 48 10 31 53 10 31 53 10 31 53 11 58 59 11 58 59 11 58 59 5 32 54 5 32 54 5 32 54 15 56 57 15 56 57 15 56 57 -131.5454 106.9038 -12.0776 73.8763 -164.6732 -43.4356 83.1934 -156.7949 -37.9985 110.5293 -126.408 -4.8877 45.2848 -79.433 164.5191 59.0259 -62.3731 179.4568 66.0534 -168.6383 -52.2884 67.2847 -55.0861 -174.0517 57.4714 178.5457 -63.0613 95.7061 -143.3754 -23.7074 37.6249 161.2466 -80.3339 -71.0667 49.4158 169.8552 58.9307 -65.4876 176.1213 -46.4111 77.219 -165.5989 155.9638 -84.1348 36.8794 -176.0375 -56.0402 64.8025 69.7003 -170.3024 -49.4597 -168.5428 66.3025 -53.0673 -49.2239 -174.3786 66.2516 70.4703 -54.6844 -174.0542 -59.5411 175.3581 57.3318 -179.9213 54.9779 -63.0484 60.4315 -64.6693 177.3044 -168.7314 69.4262 -48.9728 -48.8225 -170.6649 70.9361 70.5092 -51.3333 -169.7322 54.7958 179.9761 -61.9586 175.6376 -59.1821 58.8832 -64.6371 60.5432 178.6085 -57.5899 -177.9799 64.62 -178.8062 60.8037 -56.5964 61.4131 -58.9769 -176.3771 -60.7821 172.3168 53.4183 -178.2938 54.8051 -64.0934 60.8872 -66.0139 175.0875 60.3768 -175.7761 -52.7736 -178.3317 -54.4846 68.518 -58.2066 65.6405 -171.3569 -178.0886 61.2228 -56.4061 -58.1218 -178.8105 63.5606 58.6722 -62.0164 -179.6454 178.6708 -60.5807 57.9558 56.2961 177.0445 -64.419 -65.468 55.2805 173.8169 50.3979 -69.7354 172.7406 173.5096 53.3763 -64.1476 -71.2456 168.6211 51.0971 51.1925 -70.7639 172.4529 174.1396 52.1832 -64.6 -70.2259 167.8176 51.0344 59.8297 -176.7611 -54.7812 -176.4633 -53.054 68.9258 -61.0443 62.365 -175.6551 -56.0897 178.8073 60.43 -179.5333 55.3637 -63.0137 59.0557 -66.0473 175.5754 57.361 -177.1762 -58.2254 -178.4777 -53.0148 65.9359 -63.1344 62.3285 -178.7208 178.6025 58.7839 -62.5601 -58.57 -178.3886 60.2674 60.1875 -59.6311 179.0249 -55.9454 179.7146 61.5329 178.3056 53.9655 -64.2161 60.1046 -64.2354 177.5829 63.5711 -56.4147 -175.7751 -175.3494 64.6649 -54.6955 -53.6927 -173.6784 66.9612 178.8735 61.5203 -59.7804 -55.1706 -172.5238 66.1755 63.2689 -54.0844 -175.3851 54.0198 174.1806 -63.0843 175.1309 -64.7084 58.0267 -64.3784 55.7824 178.5175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00110 0.00121 0.00206 0.00245 0.00265 0.00265 0.00310 0.00317 0.00399 0.00441 0.00478 0.00540 0.00577 0.00636 0.00653 0.00734 0.00802 0.00842 0.00948 0.01005 0.01214 0.01398 0.01658 0.01722 0.02081 0.02361 0.02512 0.02633 0.02889 0.02972 0.03642 0.03696 0.03871 0.03965 0.03986 0.04017 0.04145 0.04178 0.04373 0.04386 0.04410 0.04508 0.04567 0.04699 0.04719 0.04788 0.04816 0.04852 0.04921 0.04983 0.05017 0.05067 0.05110 0.05163 0.05182 0.05236 0.05328 0.05398 0.05489 0.05636 0.05681 0.05703 0.05749 0.05876 0.05979 0.06087 0.06233 0.06267 0.06386 0.06426 0.06503 0.06523 0.06694 0.06826 0.06942 0.07157 0.07195 0.07436 0.07514 0.07644 0.07715 0.07999 0.08293 0.08831 0.09088 0.09369 0.09423 0.10149 0.10232 0.10500 0.10946 0.11490 0.11786 0.12335 0.12406 0.12670 0.12691 0.12946 0.13007 0.13559 0.13898 0.14003 0.14350 0.14499 0.14863 0.15032 0.15227 0.15391 0.15941 0.16143 0.16388 0.16483 0.16725 0.16787 0.16920 0.17006 0.17308 0.17644 0.17860 0.18039 0.18923 0.19542 0.19603 0.19768 0.20151 0.20363 0.20948 0.21102 0.21245 0.21517 0.22919 0.23225 0.23408 0.23793 0.24274 0.24511 0.24761 0.24801 0.25031 0.25304 0.25742 0.26512 0.26742 0.26851 0.27308 0.27632 0.28039 0.28286 0.28446 0.28711 0.29588 0.29709 0.30929 0.30971 0.31252 0.31542 0.31841 0.32170 0.32620 0.32658 0.32880 0.32927 0.32998 0.33110 0.33187 0.33351 0.33431 0.33683 0.33907 0.33984 0.34017 0.34474 0.34596 0.34778 0.35167 0.35614 0.35914 0.36042 0.36161 0.36371 0.36763 0.37574 0.38013 0.38273 0.38387 0.38804 0.39720 0.41044 0.42429 0.42547 0.42905 0.43054 0.43247 0.43487 0.43604 0.43665 0.44134 0.44454 0.44650 0.45256 0.47143 0.48069 0.51190 0.51511 0.51752 0.52527 0.52935 0.56164 0.77877 0.84629 Angle between quadratic step and forces= 79.28 degrees. 1 2 0.00000777 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 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 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 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 2.71435 2.66355 2.70415 2.68867 2.68102 1.85475 2.67254 2.71818 2.67472 2.71153 2.68032 1.82705 2.66180 1.84607 2.68034 1.83313 2.67692 1.83083 2.67745 1.83033 2.71024 1.82560 2.76814 1.92462 1.92455 2.85522 1.93480 1.93786 1.93776 2.84475 1.93748 1.93822 1.93782 2.84502 1.93371 1.94059 1.93506 2.90961 2.90721 2.07400 2.92553 2.89633 2.07717 2.07018 2.90182 2.08455 2.88463 2.06531 2.06858 2.07173 2.91477 2.06710 2.92298 2.06154 2.88768 2.07273 2.90445 2.06700 2.90460 2.08648 2.90121 2.07114 2.90494 2.07435 2.86539 2.07119 2.90832 2.07415 2.87451 2.07870 2.05661 2.06116 2.07439 2.06872 1.98945 2.05468 2.00441 1.99281 2.02252 1.90084 1.88722 1.90700 1.88992 1.89572 1.89812 1.90584 1.88641 1.84090 1.95103 1.90320 1.96209 1.88462 1.87590 1.88432 1.91743 1.91295 1.96480 1.91145 1.87911 1.87704 1.95087 1.90236 1.95848 1.89342 1.87490 1.88152 1.91953 1.90852 1.90197 1.92917 1.90297 1.90136 1.95568 1.84749 1.91595 1.92132 1.90146 1.92156 1.98811 1.93508 1.82956 1.91994 1.90487 1.88124 1.90717 1.91922 1.96196 1.90805 1.87482 1.89158 1.89258 1.93920 1.82843 1.97761 1.89020 1.92909 1.91639 1.91633 1.90591 1.91461 1.93399 1.87619 1.95723 1.90735 1.93114 1.90891 1.83881 1.91944 1.93445 1.91706 1.92073 1.93788 1.82852 1.92369 1.98263 1.87956 1.94039 1.90387 1.84944 1.90705 1.92130 1.92021 1.83432 1.97129 1.89698 1.91460 1.96057 1.89325 1.94013 1.94482 1.84134 1.88237 1.93388 1.99801 1.84555 1.85920 1.91869 1.90857 1.96217 1.95339 1.83654 1.92016 1.88324 1.90453 1.89990 1.85935 1.90743 2.01792 1.89366 1.88349 1.98190 1.93315 1.84632 1.91034 1.89806 1.89084 1.94707 1.83682 1.91935 1.94609 1.89502 1.91921 1.90906 1.89647 1.85895 1.94481 1.93329 1.91889 1.86217 1.92756 1.94693 1.92528 1.90449 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1.88324 1.90453 1.89990 1.85935 1.90743 2.01792 1.89366 1.88349 1.98190 1.93315 1.84632 1.91034 1.89806 1.89084 1.94707 1.83682 1.91935 1.94609 1.89502 1.91922 1.90906 1.89647 1.85895 1.94481 1.93329 1.91889 1.86217 1.92756 1.94693 1.92527 1.90449 1.89734 -2.29590 1.86582 -0.21079 1.28938 -2.87409 -0.75809 1.45200 -2.73659 -0.66320 1.92910 -2.20624 -0.08531 0.79037 -1.38637 2.87140 1.03019 -1.08862 3.13211 1.15285 -2.94329 -0.91260 1.17434 -0.96143 -3.03778 1.00307 3.11621 -1.10063 1.67038 -2.50238 -0.41378 0.65667 2.81428 -1.40209 -1.24035 0.86246 2.96453 1.02853 -1.14298 3.07389 -0.81003 1.34772 -2.89025 2.72211 -1.46840 0.64370 -3.07244 -0.97809 1.13102 1.21650 -2.97234 -0.86324 -2.94163 1.15719 -0.92620 -0.85913 -3.04349 1.15630 1.22993 -0.95443 -3.03782 -1.03914 3.06062 1.00067 -3.14018 0.95959 -1.10036 1.05477 -1.12865 3.09459 -2.94491 1.21173 -0.85473 -0.85210 -2.97866 1.23808 1.23063 -0.89592 -2.96238 0.95637 3.14118 -1.08138 3.06545 -1.03292 1.02771 -1.12813 1.05668 3.11731 -1.00513 -3.10634 1.12783 -3.12076 1.06122 -0.98779 1.07186 -1.02934 -3.07836 -1.06085 3.00750 0.93233 -3.11181 0.95653 -1.11864 1.06268 -1.15216 3.05585 1.05377 -3.06787 -0.92107 -3.11248 -0.95094 1.19586 -1.01590 1.14564 -2.99074 -3.10823 1.06854 -0.98447 -1.01442 -3.12083 1.10934 1.02402 -1.08239 -3.13540 3.11840 -1.05733 1.01152 0.98255 3.09001 -1.12432 -1.14263 0.96483 3.03368 0.87961 -1.21711 3.01489 3.02831 0.93159 -1.11959 -1.24347 2.94299 0.89182 0.89348 -1.23506 3.00987 3.03931 0.91077 -1.12748 -1.22567 2.92897 0.89072 1.04422 -3.08506 -0.95611 -3.07987 -0.92597 1.20298 -1.06543 1.08847 -3.06576 -0.97895 3.12077 1.05470 -3.13345 0.96628 -1.09980 1.03071 -1.15275 3.06437 1.00114 -3.09231 -1.01622 -3.11502 -0.92528 1.15080 -1.10190 1.08784 -3.11927 3.11720 1.02597 -1.09188 -1.02224 -3.11347 1.05187 1.05047 -1.04076 3.12457 -0.97643 3.13661 1.07395 3.11202 0.94188 -1.12078 1.04902 -1.12112 3.09941 1.10952 -0.98462 -3.06785 -3.06042 1.12862 -0.95462 -0.93711 -3.03126 1.16869 3.12193 1.07373 -1.04337 -0.96291 -3.01111 1.15498 1.10425 -0.94395 -3.06105 0.94282 3.04002 -1.10103 3.05661 -1.12938 1.01275 -1.12362 0.97358 3.11572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000082 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.851688e-11 6-31G(d,p) (6D, 7F) 690 A 690 A 690 1197 690 130 130 4138.1614730129 72 72 72 1.00e+00 60 T 0.2122326 0.0650819 0.0570807 1 -1755.44389320 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111 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. Estimated number of processors is: 49 CalDSu exits because no D1Ps are significant. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. There are 219 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 219 vectors produced by pass 0 Test12= 7.28D-14 1.00D-09 XBig12= 1.46D+02 1.08D+00. Estimated number of processors is: 49 AX will form 3 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. 219 vectors produced by pass 1 Test12= 7.28D-14 1.00D-09 XBig12= 1.51D+01 2.01D-01. Estimated number of processors is: 49 CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. 216 vectors produced by pass 2 Test12= 7.28D-14 1.00D-09 XBig12= 1.46D-01 2.57D-02. Estimated number of processors is: 49 CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. 216 vectors produced by pass 3 Test12= 7.28D-14 1.00D-09 XBig12= 4.32D-04 1.05D-03. Estimated number of processors is: 49 CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. 216 vectors produced by pass 4 Test12= 7.28D-14 1.00D-09 XBig12= 6.41D-07 3.65D-05. Estimated number of processors is: 49 CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. 112 vectors produced by pass 5 Test12= 7.28D-14 1.00D-09 XBig12= 5.91D-10 1.02D-06. Estimated number of processors is: 49 CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. 5 vectors produced by pass 6 Test12= 7.28D-14 1.00D-09 XBig12= 4.30D-13 3.30D-08. 2 vectors produced by pass 7 Test12= 7.28D-14 1.00D-09 XBig12= 3.53D-16 1.32D-09. Estimated number of processors is: 61 InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1205 with 219 vectors. Estimated number of processors is: 49 CalDSu: requested number of processors reduced to: 57 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 61 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 313.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT202945.900S 2021-10-16T05:47:02.000 -19.19595 -19.19527 -19.18492 -19.18426 -19.18387 -19.18258 -19.17850 -19.17482 -19.16878 -19.15976 -19.14592 -14.48374 -14.48090 -14.48049 -14.32877 -10.31306 -10.30803 -10.28584 -10.28335 -10.27919 -10.27873 -10.27724 -10.27689 -10.27277 -10.26901 -10.26283 -10.25969 -10.25936 -10.25252 -10.25211 -10.25124 -10.23980 -10.22168 -1.10797 -1.10207 -1.06422 -1.06171 -1.05810 -1.05049 -1.04534 -1.04482 -1.03402 -1.02880 -1.02727 -1.02103 -1.02071 -1.01596 -0.90822 -0.84945 -0.82511 -0.81738 -0.80426 -0.79079 -0.76924 -0.75623 -0.72184 -0.71641 -0.68515 -0.67040 -0.66357 -0.65610 -0.64937 -0.64649 -0.62809 -0.62178 -0.61482 -0.60548 -0.60247 -0.60142 -0.59534 -0.59230 -0.58756 -0.57057 -0.55709 -0.55441 -0.55078 -0.54917 -0.54050 -0.53788 -0.53643 -0.52506 -0.52161 -0.51505 -0.50679 -0.50230 -0.49651 -0.49105 -0.48259 -0.48098 -0.47415 -0.47122 -0.46388 -0.46305 -0.45586 -0.44972 -0.44495 -0.44366 -0.43528 -0.42995 -0.42690 -0.42218 -0.41462 -0.41055 -0.40718 -0.40191 -0.39557 -0.38766 -0.38628 -0.38181 -0.37603 -0.37421 -0.37174 -0.36995 -0.36731 -0.35757 -0.35309 -0.34470 -0.34267 -0.32455 -0.32215 -0.31407 -0.30811 -0.30442 -0.29862 -0.28954 -0.28791 -0.28538 -0.28269 -0.26896 -0.25676 0.00592 0.02136 0.03106 0.04010 0.04844 0.05084 0.05704 0.05858 0.06432 0.06596 0.06681 0.07672 0.08202 0.08368 0.08821 0.09097 0.09317 0.09818 0.10129 0.10305 0.10561 0.11340 0.11833 0.12017 0.12665 0.12852 0.13117 0.13209 0.13405 0.13515 0.13834 0.14257 0.14554 0.15040 0.15663 0.15857 0.16025 0.16207 0.16569 0.16873 0.17352 0.17726 0.18096 0.18200 0.18623 0.18941 0.19671 0.19829 0.20338 0.20440 0.20706 0.21480 0.21864 0.21961 0.22225 0.22874 0.23064 0.23504 0.23890 0.24151 0.24563 0.25223 0.25363 0.26646 0.26877 0.27373 0.27838 0.27990 0.28766 0.29559 0.30400 0.31744 0.32151 0.33307 0.46096 0.47604 0.48070 0.48464 0.49260 0.49497 0.49720 0.50131 0.50388 0.50777 0.51210 0.52337 0.52577 0.53423 0.53514 0.54404 0.55223 0.55845 0.56175 0.56311 0.57271 0.57390 0.58099 0.59000 0.59649 0.60025 0.60314 0.60686 0.61090 0.61678 0.62340 0.62663 0.63622 0.64053 0.64641 0.65117 0.65721 0.65855 0.66644 0.67242 0.68089 0.68418 0.68717 0.69472 0.70069 0.70682 0.70914 0.71188 0.71616 0.72401 0.72588 0.73420 0.74293 0.75010 0.75126 0.75664 0.75961 0.76082 0.76514 0.76803 0.77147 0.77569 0.78161 0.78484 0.79228 0.79454 0.79908 0.80142 0.80623 0.80768 0.81425 0.81589 0.81942 0.82798 0.83193 0.83550 0.83863 0.84607 0.84739 0.85147 0.85416 0.85785 0.86354 0.86594 0.87627 0.87995 0.88116 0.88356 0.88966 0.89405 0.89671 0.90222 0.90814 0.91398 0.91467 0.92110 0.92823 0.94073 0.94605 0.95110 0.96240 0.97039 0.97213 0.98489 0.98923 0.99040 0.99672 1.01222 1.02573 1.02871 1.03210 1.03749 1.04575 1.05279 1.06135 1.06785 1.07306 1.07590 1.08858 1.09767 1.09886 1.10335 1.11564 1.12227 1.13169 1.14200 1.14400 1.15237 1.16003 1.17431 1.17879 1.19271 1.19981 1.20416 1.21956 1.22138 1.22635 1.23226 1.24034 1.24961 1.26768 1.27406 1.28116 1.28873 1.29423 1.30309 1.31129 1.32164 1.33247 1.34204 1.36090 1.37395 1.37644 1.38720 1.38785 1.39423 1.41290 1.42844 1.42971 1.43327 1.44302 1.44994 1.47054 1.47517 1.48288 1.48933 1.49553 1.49776 1.50465 1.51602 1.51855 1.52396 1.52996 1.53677 1.54456 1.55625 1.56540 1.56727 1.58326 1.58728 1.58855 1.59859 1.60167 1.60978 1.62407 1.62504 1.63516 1.63715 1.64702 1.65399 1.65725 1.67142 1.67947 1.69205 1.70926 1.71125 1.72592 1.73078 1.73942 1.74284 1.74878 1.75262 1.75397 1.75536 1.76716 1.78262 1.78723 1.79114 1.80255 1.80988 1.81472 1.82168 1.82255 1.82991 1.83427 1.84021 1.84118 1.85019 1.85632 1.86071 1.86739 1.87529 1.87834 1.88392 1.88934 1.89120 1.89791 1.90185 1.91034 1.91646 1.92140 1.92803 1.93045 1.94482 1.94594 1.95390 1.95557 1.96171 1.96549 1.96640 1.97200 1.97645 1.98071 1.98539 1.98799 1.99631 2.00024 2.01779 2.01891 2.02941 2.02996 2.03431 2.03755 2.04777 2.05504 2.05818 2.05968 2.06698 2.07298 2.07723 2.08309 2.09432 2.10099 2.10824 2.10915 2.12343 2.12618 2.12955 2.13797 2.13985 2.14996 2.15499 2.15877 2.16298 2.16619 2.16955 2.17233 2.17864 2.18107 2.19970 2.20592 2.21414 2.22077 2.22307 2.23055 2.24280 2.24666 2.25170 2.25838 2.27217 2.27818 2.28241 2.29855 2.30279 2.30894 2.31217 2.32172 2.32867 2.33325 2.33901 2.34406 2.35454 2.35782 2.36541 2.37257 2.38816 2.39022 2.39658 2.40080 2.40610 2.41710 2.42500 2.42904 2.43613 2.44707 2.45375 2.45935 2.47128 2.48530 2.49001 2.49546 2.50414 2.50841 2.51961 2.52847 2.53545 2.54527 2.54619 2.55572 2.56075 2.57686 2.58202 2.59705 2.60229 2.60681 2.61240 2.62128 2.62576 2.63005 2.63681 2.63975 2.64010 2.64428 2.64809 2.65420 2.66350 2.66717 2.67393 2.68685 2.69183 2.69376 2.69806 2.70206 2.70836 2.71443 2.71557 2.72111 2.72461 2.73574 2.73937 2.74892 2.75367 2.76452 2.76960 2.77504 2.77996 2.79018 2.79165 2.79363 2.80563 2.80724 2.80766 2.81859 2.82406 2.83531 2.83735 2.84526 2.85541 2.85870 2.86860 2.87492 2.87999 2.88305 2.88508 2.89162 2.89584 2.90934 2.91109 2.91237 2.92414 2.92987 2.93733 2.94560 2.95190 2.95777 2.96860 2.97900 2.98486 2.99036 2.99682 3.00331 3.01149 3.01966 3.04123 3.05562 3.05979 3.07056 3.07518 3.08130 3.09463 3.10739 3.12002 3.12883 3.13495 3.14877 3.16825 3.21191 3.21834 3.22522 3.23822 3.25354 3.26087 3.27517 3.28502 3.29513 3.30456 3.31072 3.33864 3.34608 3.35027 3.37174 3.37643 3.38969 3.40570 3.41317 3.42599 3.42987 3.43728 3.44021 3.45050 3.46781 3.46844 3.47491 3.48414 3.49122 3.50247 3.50734 3.51415 3.52282 3.52942 3.53734 3.54085 3.58275 3.88248 3.89809 3.99439 4.01574 4.04505 4.05770 4.07843 4.09937 4.10735 4.12517 4.15970 4.18185 4.21448 4.25839 4.28876 4.37097 4.38821 4.40738 4.41274 4.42380 4.44767 4.47617 4.51549 4.56436 4.68603 4.69148 4.76463 4.77204 4.77390 4.78666 4.80081 4.85586 4.90866 1-A. 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 61 62 63 64 65 66 67 68 69 70 71 72 O O O O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.528491 -0.535146 -0.595722 -0.519364 -0.531167 -0.557167 -0.597946 -0.558088 -0.565333 -0.563462 -0.569493 -0.642058 -0.526371 -0.516002 -0.526858 0.157540 0.157163 0.173659 0.043598 -0.043069 -0.197791 0.371904 0.351163 0.148324 -0.056690 0.167519 0.173876 0.133578 0.107296 0.152904 0.146132 -0.111987 0.055030 0.127158 0.144751 0.134850 0.114605 0.195803 0.153024 0.146891 0.134812 0.135084 0.153175 0.190015 0.102003 0.148779 0.117998 0.135117 0.266534 0.263939 0.386531 0.378039 0.126045 0.132604 0.354108 0.200312 0.194493 0.120882 0.129370 0.379837 0.377316 0.355418 0.345366 0.343719 0.326835 0.334350 0.387341 0.376476 0.349924 0.379552 0.377016 0.382450 3.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C -0.528491 -0.535146 -0.241614 -0.519364 -0.531167 -0.201749 -0.252580 -0.214369 -0.238497 -0.229112 -0.219569 -0.111585 0.617752 0.618167 0.619408 0.284697 0.301914 0.308509 0.158203 0.152734 0.102123 0.506716 0.486246 0.301499 0.133325 0.269522 0.322655 0.251576 0.242413 0.278949 0.278736 0.282819 0.305281 2.99999 342.072 1.675 321.067 -3.822 -6.383 277.285 343.480 2.233 339.705 2.526 -4.825 323.860 -11.3614 -0.0015 -0.0007 0.0007 7.2670 9.6339 26.0589 30.6645 39.4288 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4145 30.3334 39.1854 47.4303 68.5703 68.8753 79.4791 94.7906 104.8700 110.4637 119.1735 124.6625 133.7863 139.1664 143.7181 155.1080 156.9192 171.3194 179.7028 189.1733 192.7891 203.4198 224.0917 237.8386 238.1461 251.8068 255.8431 268.0859 272.4663 281.6022 285.9452 292.7990 299.5841 306.1485 307.8786 313.6935 319.4726 334.0919 345.7714 349.3551 355.3659 361.0293 380.6064 395.3464 399.0328 409.7770 413.0905 419.6713 427.2864 431.4968 436.0969 445.4434 459.3875 519.3210 522.8435 530.2640 551.7213 553.5660 570.2085 588.6300 596.9262 604.4651 612.4278 638.4410 649.8607 680.2538 755.2195 768.7149 783.1493 831.2534 855.6571 878.6445 883.7222 901.1909 926.9475 932.5761 935.6293 938.8697 965.4641 972.1691 984.2919 1000.5589 1004.0395 1006.1326 1015.6965 1017.4282 1025.7377 1030.6420 1039.2813 1040.6097 1051.9179 1056.8322 1063.6430 1073.5746 1080.2347 1091.7489 1097.4556 1103.9385 1104.8615 1109.2054 1116.4693 1118.7151 1126.4575 1140.7284 1140.9577 1148.4669 1153.1537 1160.8576 1162.2102 1166.5188 1171.8970 1177.5028 1178.9032 1190.6620 1208.1489 1230.5391 1233.8875 1243.5227 1247.7075 1252.7043 1261.4548 1269.7645 1285.6446 1288.4400 1298.5090 1316.7494 1327.0763 1337.8911 1346.7281 1353.5610 1355.4468 1358.0873 1362.6581 1369.1597 1377.4183 1379.1892 1382.9638 1383.7766 1389.1247 1395.7590 1397.3009 1401.2675 1414.5705 1418.2905 1419.6238 1421.5929 1425.8968 1428.1506 1432.6702 1437.1954 1438.7757 1440.0090 1449.6765 1450.0887 1454.0236 1464.6718 1476.5273 1484.0202 1502.9662 1507.2920 1509.7515 1516.4075 1517.6745 1525.0735 1654.0961 1660.0979 1660.2936 1666.0895 1667.0107 1674.0281 1687.6051 2967.0700 2972.0182 3020.8949 3029.3173 3035.6888 3044.1424 3050.0675 3055.6112 3060.5174 3063.7458 3064.1170 3073.9062 3081.1884 3097.4504 3099.2837 3102.3607 3115.4630 3122.8293 3129.0556 3130.9288 3205.0919 3409.5471 3413.3523 3426.8058 3490.0437 3499.2238 3501.5372 3506.5735 3514.9932 3524.3541 3531.6775 3541.9766 3566.1743 3609.5208 3771.4452 3782.5464 3791.8831 3823.2425 3834.9132 5.2756 5.4449 5.7779 5.0049 6.6279 5.3240 4.3692 4.5966 4.4328 4.7728 5.5848 4.6909 4.1045 4.0440 3.1523 1.9083 1.9885 3.3296 2.1785 3.1745 3.8029 1.7062 3.4023 2.0686 1.8093 2.6958 2.5607 1.6653 3.2876 1.7818 2.2818 1.5940 3.3054 2.1335 2.2802 4.1070 1.5600 2.7970 3.4147 1.4564 4.6748 2.8040 3.7648 2.5319 5.5019 4.7868 2.6214 2.8186 3.0553 2.4751 3.6837 4.1047 3.5875 3.4913 2.9368 4.7361 3.6525 4.0647 3.7905 3.6597 2.7838 3.3381 2.0084 1.9135 3.4987 3.8334 1.5513 2.0941 4.2695 1.6703 2.3175 2.1803 2.1593 3.0293 2.2819 3.2074 1.9568 1.7968 1.7207 2.0671 2.6717 2.7422 2.5488 3.1571 2.3218 3.0601 3.5437 4.3763 2.1800 4.3547 3.2764 2.8054 2.7176 2.7781 3.3126 4.0269 3.4561 2.7202 2.7135 2.2533 3.3340 3.0281 2.7514 2.6519 3.4799 3.1566 3.0713 1.9426 2.1611 2.9339 2.3469 1.9245 2.0478 1.9574 1.5725 1.3744 1.2242 1.3700 1.2338 1.3889 1.3006 1.3080 1.3790 1.3742 1.2973 1.4036 1.3513 1.2843 1.1947 1.2739 1.1974 1.3859 1.2493 1.2745 1.3273 1.2555 1.2254 1.2794 1.2544 1.4414 1.3387 1.3897 1.4461 1.2895 1.2642 1.3139 1.3277 1.2762 1.3396 1.2466 1.2946 1.2494 1.3355 1.3900 1.2679 1.3909 1.5267 1.4400 1.0783 1.1837 1.1138 1.1629 1.0877 1.1603 1.0473 1.0666 1.0613 1.0430 1.0432 1.0429 1.0406 1.0820 1.0821 1.0833 1.0846 1.0622 1.0840 1.0840 1.0611 1.0847 1.0851 1.0862 1.0858 1.0856 1.0883 1.1037 1.1038 1.0857 1.0881 1.0877 1.0614 1.1091 1.0303 1.0362 1.0312 1.0511 1.0936 1.0883 1.0940 1.0936 1.0907 1.0928 1.0703 1.0918 1.0674 1.0665 1.0661 1.0662 1.0674 1.0669 0.0014 0.0030 0.0052 0.0066 0.0184 0.0149 0.0163 0.0243 0.0287 0.0343 0.0467 0.0430 0.0433 0.0461 0.0384 0.0270 0.0288 0.0576 0.0414 0.0669 0.0833 0.0416 0.1007 0.0689 0.0605 0.1007 0.0988 0.0705 0.1438 0.0833 0.1099 0.0805 0.1748 0.1178 0.1273 0.2381 0.0938 0.1839 0.2405 0.1047 0.3478 0.2153 0.3213 0.2332 0.5162 0.4736 0.2636 0.2925 0.3287 0.2715 0.4128 0.4799 0.4461 0.5548 0.4730 0.7846 0.6551 0.7339 0.7261 0.7471 0.5844 0.7186 0.4438 0.4595 0.8706 1.0452 0.5213 0.7291 1.5428 0.6800 0.9997 0.9917 0.9936 1.4495 1.1552 1.6435 1.0093 0.9332 0.9450 1.1510 1.5250 1.6175 1.5139 1.8830 1.4112 1.8664 2.1968 2.7389 1.3873 2.7783 2.1361 1.8461 1.8115 1.8865 2.2775 2.8279 2.4525 1.9532 1.9516 1.6334 2.4486 2.2328 2.0570 2.0332 2.6690 2.4530 2.4062 1.5424 1.7198 2.3523 1.8990 1.5722 1.6768 1.6349 1.3523 1.2262 1.0981 1.2482 1.1317 1.2841 1.2194 1.2425 1.3429 1.3441 1.2888 1.4338 1.4022 1.3545 1.2766 1.3752 1.2961 1.5060 1.3667 1.4076 1.4837 1.4071 1.3809 1.4434 1.4261 1.6545 1.5400 1.6078 1.7049 1.5282 1.5011 1.5645 1.5905 1.5336 1.6200 1.5170 1.5790 1.5265 1.6536 1.7221 1.5794 1.7580 1.9611 1.8685 1.4351 1.5845 1.4957 1.5755 1.4761 1.5900 1.6883 1.7318 1.7236 1.7058 1.7081 1.7219 1.7461 5.6122 5.6314 5.8245 5.8641 5.7671 5.9187 5.9413 5.8372 5.9860 6.0011 6.0088 6.0450 6.0725 6.1518 6.2464 6.2593 6.2090 6.2520 6.2749 6.1303 6.7126 7.0569 7.1132 7.1347 7.5431 7.8897 7.8614 7.9258 7.9606 7.9817 8.0305 7.9111 8.1810 8.1938 8.9373 8.9874 9.0324 9.1924 9.2447 10.1855 26.3867 2.0433 5.1680 8.3684 4.0882 8.4945 5.8193 10.3794 12.5849 8.0948 9.2554 6.7708 20.6466 18.9659 18.7964 9.6717 30.5116 56.6881 20.4974 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