Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 19-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 79 79 (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) NoSymm Int=UltraFine Freq Test 470.34569999999974 -1 1 AuxInfo=1/0/N:1;5;6;9;12;16;19;21;24;28;30;32;35;39;40;44;46;49;52;54;55;60;63;66;70;73;68;13;25;36;67;77;78;79;76;2;3;4;7;8;10;11;14;15;17;18;20;22;23;26;27;29;31;33;34;37;38;41;42;43;45;47;48;50;51;53;56;57;58;59;61;62;64;65;69;71;72;74;75/rA:79nC0H0H0H0C0C0H0H0C0H0H0C0O0H0H0C0H0H0C0H0C0H0H0C0O0H0H0C0H0C0H0C0H0H0C0O0H0H0C0C0H0H0H0C0H0C0H0H0C0H0H0C0H0C0C0H0H0H0H0C0H0H0C0H0H0C0O0N0H0C0H0H0C0H0H0S0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.099,-.763,1.674;7.161,-.794,1.888;5.669,.003,2.308;5.69,-1.716,1.99;5.829,-.515,.174;6.418,-1.702,-.657;5.727,-1.975,-1.447;6.507,-2.577,-.02;7.783,-1.423,-1.313;8.271,-2.362,-1.555;7.651,-.89,-2.252;8.688,-.595,-.42;9.932,-.452,-1.078;10.526,.028,-.521;8.852,-1.14,.507;8.046,.77,-.115;8.305,1.086,.892;8.481,1.5,-.792;6.518,.787,-.311;6.335,.838,-1.38;5.904,2.051,.292;6.402,2.928,-.113;6.056,2.075,1.368;4.414,2.161,.005;4.274,2.387,-1.386;3.378,2.602,-1.588;4.019,3.021,.541;3.669,.901,.475;3.767,.893,1.558;4.3,-.383,-.114;4.21,-.294,-1.194;3.493,-1.626,.304;3.879,-2.507,-.196;3.599,-1.806,1.366;1.996,-1.548,-.014;1.871,-1.581,-1.423;.976,-1.764,-1.66;1.536,-2.44,.397;1.362,-.283,.611;1.365,-.422,2.148;.836,.396,2.623;2.362,-.441,2.565;.873,-1.34,2.451;2.179,.936,.117;2.115,.889,-.968;1.349,2.14,.564;1.543,3.03,-.027;1.567,2.401,1.596;-.111,1.659,.41;-.68,1.863,1.311;-.608,2.186,-.396;-.068,.127,.122;-.081,.002,-.959;-1.312,-.607,.679;-1.275,-2.125,.451;-2.187,-2.597,.8;-.461,-2.601,.98;-1.178,-2.359,-.607;-1.356,-.431,1.752;-2.592,-.01,.057;-2.556,1.068,.096;-2.635,-.278,-.997;-3.884,-.451,.746;-4.065,-1.513,.627;-3.818,-.267,1.816;-5.112,.295,.25;-5.043,1.322,-.389;-6.284,-.274,.587;-6.259,-1.071,1.183;-7.574,.334,.33;-7.949,.823,1.222;-7.438,1.084,-.432;-8.57,-.719,-.144;-8.218,-1.197,-1.05;-8.72,-1.484,.609;-10.177,-.046,-.504;-10.981,-1.183,-.942;-9.981,.946,-1.555;-10.666,.54,.741; g16 Output=mol.log NProcShared=64 Mem=800Mb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 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 R75 R76 R77 R78 R79 R80 R81 R82 1 1 1 1 5 5 5 6 6 6 9 9 9 12 12 12 13 16 16 16 19 19 21 21 21 24 24 24 25 28 28 28 30 30 32 32 32 35 35 35 36 39 39 39 40 40 40 44 44 46 46 46 49 49 49 52 52 54 54 54 55 55 55 60 60 60 63 63 63 66 66 68 68 70 70 70 73 73 73 76 76 76 2 3 4 5 6 19 30 7 8 9 10 11 12 13 15 16 14 17 18 19 20 21 22 23 24 25 27 28 26 29 30 44 31 32 33 34 35 36 38 39 37 40 44 52 41 42 43 45 46 47 48 49 50 51 52 53 54 55 59 60 56 57 58 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 1.0838 1.0833 1.0841 1.5442 1.5641 1.5509 1.5615 1.0845 1.086 1.5399 1.0856 1.0878 1.5173 1.4145 1.0878 1.539 0.9452 1.0867 1.0865 1.5406 1.0857 1.5292 1.0868 1.0869 1.5214 1.4162 1.0876 1.5374 0.9433 1.0875 1.5472 1.5328 1.0874 1.5398 1.084 1.0823 1.5324 1.4149 1.0845 1.5469 0.9438 1.5433 1.5484 1.5659 1.0838 1.0809 1.0847 1.0879 1.5292 1.0858 1.0866 1.5449 1.085 1.0837 1.5594 1.0883 1.5481 1.5355 1.0882 1.5433 1.0846 1.0812 1.0879 1.0793 1.0884 1.5292 1.0839 1.0877 1.52 1.2115 1.3457 0.9955 1.4491 1.0842 1.0778 1.525 1.0832 1.0839 1.779 1.4598 1.4585 1.4603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 2 2 2 3 3 4 1 1 1 6 6 19 5 5 5 7 7 8 6 6 6 10 10 11 9 9 9 13 13 15 12 12 12 12 17 17 18 5 5 5 16 16 20 19 19 19 22 22 23 21 21 21 25 25 27 24 24 24 24 29 29 30 5 5 5 28 28 31 30 30 30 33 33 34 32 32 32 36 36 38 35 35 35 35 40 40 44 39 39 39 41 41 42 28 28 28 39 39 45 44 44 44 47 47 48 46 46 46 50 50 51 39 39 39 49 49 53 52 52 52 55 55 59 54 54 54 56 56 57 54 54 54 61 61 62 60 60 60 64 64 65 63 63 67 66 66 69 68 68 68 71 71 72 70 70 70 74 74 75 73 73 73 77 77 78 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 13 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 25 28 28 28 28 28 28 30 30 30 30 30 30 32 32 32 32 32 32 35 35 35 35 35 35 36 39 39 39 39 39 39 40 40 40 40 40 40 44 44 44 44 44 44 46 46 46 46 46 46 49 49 49 49 49 49 52 52 52 52 52 52 54 54 54 54 54 54 55 55 55 55 55 55 60 60 60 60 60 60 63 63 63 63 63 63 66 66 66 68 68 68 70 70 70 70 70 70 73 73 73 73 73 73 76 76 76 76 76 76 3 4 5 4 5 5 6 19 30 19 30 30 7 8 9 8 9 9 10 11 12 11 12 12 13 15 16 15 16 16 14 17 18 19 18 19 19 16 20 21 20 21 21 22 23 24 23 24 24 25 27 28 27 28 28 26 29 30 44 30 44 44 28 31 32 31 32 32 33 34 35 34 35 35 36 38 39 38 39 39 37 40 44 52 44 52 52 41 42 43 42 43 43 39 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 49 53 54 53 54 54 55 59 60 59 60 60 56 57 58 57 58 58 61 62 63 62 63 63 64 65 66 65 66 66 67 68 68 69 70 70 71 72 73 72 73 73 74 75 76 75 76 76 77 78 79 78 79 79 107.0742 106.6771 111.5764 107.5313 112.6768 110.9993 109.17 111.158 111.3436 107.6782 109.5665 107.8412 109.7625 109.3106 115.0004 106.0624 107.4623 108.8573 109.6772 110.4227 112.1395 106.616 109.5796 108.2431 107.8151 108.547 110.6006 108.3291 111.6781 109.7787 109.261 110.0069 107.7839 113.4733 106.6545 110.552 108.0838 113.0531 105.8107 113.0948 107.0344 110.9281 106.3646 109.6386 110.6382 112.2486 106.6785 108.6707 108.7904 107.0766 108.6564 110.9571 108.782 112.53 108.7475 109.9136 105.4752 111.4783 112.3921 109.6502 108.6854 109.0557 113.5344 105.7328 113.2585 106.047 110.6612 106.9963 110.1342 110.4432 114.4918 106.4116 107.0677 107.924 106.9638 107.0884 110.9881 108.7071 112.6571 110.2214 109.7779 109.1442 107.3765 117.5309 112.807 109.6554 100.142 111.5657 112.806 110.7043 107.1223 107.154 107.2019 114.8612 106.8062 118.5112 104.6633 103.8989 107.075 112.9098 110.9689 103.8083 106.512 111.7027 111.0429 110.7504 110.864 107.351 106.6 110.6429 110.6732 102.987 106.9191 119.8233 107.215 112.1597 107.0578 113.3253 108.0939 109.7589 107.8951 110.034 107.5357 111.235 112.3789 111.0511 106.501 107.1159 108.3003 110.1295 109.1365 114.0541 106.3944 107.4538 109.3863 111.9743 110.0705 113.204 106.4924 108.0676 106.6781 122.828 114.4793 122.6911 117.8117 123.6068 117.6744 110.5635 107.7599 110.294 108.1478 109.9543 110.0696 110.638 111.2119 113.0575 108.3374 106.9318 106.4143 105.2821 106.3638 106.3652 112.8032 112.5767 112.7327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 2 2 2 3 3 3 4 4 4 1 1 1 19 19 19 30 30 30 1 1 1 6 6 6 30 30 30 1 1 1 6 6 6 19 19 19 5 5 5 7 7 7 8 8 8 6 6 6 10 10 10 11 11 11 9 15 16 9 9 9 13 13 13 15 15 15 12 12 12 17 17 17 18 18 18 5 5 5 16 16 16 20 20 20 19 19 19 22 22 22 23 23 23 21 27 28 21 21 21 25 25 25 27 27 27 24 24 24 29 29 29 44 44 44 24 24 24 29 29 29 30 30 30 5 5 5 28 28 28 31 31 31 30 30 30 33 33 33 34 34 34 32 38 39 32 32 32 36 36 36 38 38 38 35 35 35 44 44 44 52 52 52 35 35 35 40 40 40 52 52 52 35 35 35 40 40 40 44 44 44 28 28 28 39 39 39 45 45 45 44 44 44 47 47 47 48 48 48 46 46 46 50 50 50 51 51 51 39 39 39 49 49 49 53 53 53 52 52 52 59 59 59 60 60 60 52 52 52 55 55 55 59 59 59 54 54 54 61 61 61 62 62 62 60 60 64 64 65 65 63 63 67 67 66 66 66 69 69 69 68 68 68 71 71 71 72 72 72 70 70 70 74 74 74 75 75 75 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 44 44 44 44 44 44 44 44 44 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 49 52 52 52 52 52 52 52 52 52 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 60 60 60 60 60 60 60 60 60 63 63 63 63 63 63 66 66 66 66 68 68 68 68 68 68 70 70 70 70 70 70 70 70 70 73 73 73 73 73 73 73 73 73 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 19 19 19 19 19 19 19 19 19 30 30 30 30 30 30 30 30 30 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 44 44 44 44 44 44 44 44 44 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 52 52 52 52 52 52 52 52 52 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 49 52 52 52 52 52 52 52 52 52 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 60 60 60 60 60 60 60 60 60 63 63 63 63 63 63 63 63 63 66 66 66 66 66 66 68 68 68 68 70 70 70 70 70 70 73 73 73 73 73 73 73 73 73 76 76 76 76 76 76 76 76 76 6 19 30 6 19 30 6 19 30 7 8 9 7 8 9 7 8 9 16 20 21 16 20 21 16 20 21 28 31 32 28 31 32 28 31 32 10 11 12 10 11 12 10 11 12 13 15 16 13 15 16 13 15 16 14 14 14 17 18 19 17 18 19 17 18 19 5 20 21 5 20 21 5 20 21 22 23 24 22 23 24 22 23 24 25 27 28 25 27 28 25 27 28 26 26 26 29 30 44 29 30 44 29 30 44 5 31 32 5 31 32 5 31 32 39 45 46 39 45 46 39 45 46 33 34 35 33 34 35 33 34 35 36 38 39 36 38 39 36 38 39 37 37 37 40 44 52 40 44 52 40 44 52 41 42 43 41 42 43 41 42 43 28 45 46 28 45 46 28 45 46 49 53 54 49 53 54 49 53 54 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 39 53 54 39 53 54 39 53 54 55 59 60 55 59 60 55 59 60 56 57 58 56 57 58 56 57 58 61 62 63 61 62 63 61 62 63 64 65 66 64 65 66 64 65 66 67 68 67 68 67 68 69 70 69 70 71 72 73 71 72 73 74 75 76 74 75 76 74 75 76 77 78 79 77 78 79 77 78 79 62.4283 -56.2107 -176.4727 -177.0795 64.2815 -55.9805 -56.4107 -175.0497 64.6883 138.6773 22.7379 -100.0333 -100.5339 143.5266 20.7555 16.5023 -99.4371 137.7917 59.1436 175.977 -67.9769 -60.3888 56.4446 172.4907 -178.5427 -61.7093 54.3368 68.6752 -175.4803 -58.6321 -170.4579 -54.6135 62.2348 -53.5242 62.3203 179.1685 159.9888 -82.8038 38.002 -77.4777 39.7297 160.5355 36.9751 154.1825 -85.0117 177.0718 59.9279 -60.5643 55.0293 -62.1145 177.3932 -60.8711 -178.0149 61.4928 -177.4205 -60.1354 60.8815 145.6117 -98.4692 21.1798 -94.3129 21.6062 141.2552 25.8572 141.7763 -98.5747 39.2806 -76.8285 167.535 -84.8558 159.0351 43.3986 158.7585 42.6494 -72.9871 -177.8593 64.7521 -56.9807 53.9089 -63.4798 174.7875 -62.1424 -179.531 58.7362 -68.316 174.3475 54.8379 53.1187 -64.2178 176.2726 168.9021 51.5655 -67.944 -170.7672 -53.5131 67.0574 65.5784 -53.3621 -176.1532 -174.4669 66.5926 -56.1986 -53.8766 -172.8171 64.3918 54.5316 -61.1275 -176.8195 -61.8894 -177.5484 66.7596 179.2132 63.5541 -52.1379 -177.8165 66.6275 -54.2446 -61.4585 -177.0145 62.1134 58.0391 -57.5169 -178.3891 -57.1247 60.1214 -177.8239 174.0776 -68.6763 53.3783 58.9787 176.2248 -61.7206 67.9937 -175.6096 -55.2622 -54.3873 62.0093 -177.6432 -168.5882 -52.1915 68.156 165.1361 49.8182 -72.6476 -67.9853 54.6013 166.3901 172.096 -65.3175 46.4714 50.4854 173.072 -75.1392 -174.0457 65.3164 -54.809 66.6846 -53.9533 -174.0787 -43.9886 -164.6265 75.2482 -58.8226 57.962 170.1355 61.4664 178.251 -69.5755 177.9477 -65.2677 46.9058 -155.3666 -42.5599 79.2961 79.2613 -167.9321 -46.0761 -39.5573 73.2493 -164.8947 74.6947 -44.804 -164.1556 -156.4545 84.0469 -35.3048 -46.0401 -165.5388 75.1096 130.5926 -111.2856 9.7056 -107.4513 10.6706 131.6618 11.2915 129.4134 -109.5954 18.9544 -93.6351 149.1213 -102.0003 145.4102 28.1666 140.0658 27.4763 -89.7673 -57.2134 62.319 179.3306 -178.0881 -58.5557 58.4559 64.5744 -175.8932 -58.8816 -176.5947 64.0954 -57.3933 63.7591 -55.5507 -177.0394 -53.2899 -172.5998 65.9116 -46.9052 69.5424 -167.798 -172.2716 -55.8241 66.8356 70.4556 -173.0968 -50.4372 -65.6763 52.5754 171.8546 171.9526 -69.7957 49.4835 56.8468 175.0985 -65.6223 -15.6166 164.8282 -140.2335 40.2113 105.5955 -73.9597 5.0268 173.8541 -174.529 -5.7017 -99.0129 18.9871 139.1608 69.8288 -172.1713 -51.9976 -59.2816 61.169 -179.1851 178.5323 -61.0171 58.6288 59.4916 179.9421 -60.412 179.7536 59.8221 -60.5743 57.7478 -62.1837 177.4199 -57.8799 -177.8114 61.7922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 79 1.00e+00 60 T Berny optimization. local minimum Step number 53 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00134 0.00222 0.00230 0.00239 0.00245 0.00285 0.00305 0.00314 0.00373 0.00406 0.00443 0.00489 0.00526 0.00543 0.00640 0.00723 0.00788 0.00903 0.01108 0.01423 0.01441 0.01494 0.01542 0.01776 0.01907 0.02209 0.02287 0.02402 0.02792 0.02947 0.03301 0.03320 0.03425 0.03474 0.03613 0.03633 0.03679 0.03817 0.03889 0.04026 0.04105 0.04224 0.04251 0.04361 0.04390 0.04454 0.04530 0.04590 0.04667 0.04714 0.04742 0.04753 0.04788 0.04789 0.04825 0.04841 0.04895 0.04942 0.05025 0.05068 0.05141 0.05207 0.05222 0.05243 0.05296 0.05323 0.05369 0.05397 0.05411 0.05443 0.05500 0.05512 0.05542 0.05591 0.05693 0.05792 0.05899 0.06026 0.06207 0.06596 0.06873 0.06940 0.06968 0.06990 0.07168 0.07455 0.07850 0.07994 0.08209 0.08258 0.08333 0.08439 0.08689 0.08700 0.08749 0.08789 0.09183 0.09288 0.09701 0.09786 0.10397 0.11170 0.11268 0.11383 0.11880 0.12250 0.12397 0.12480 0.12680 0.12858 0.13239 0.13772 0.14244 0.14509 0.15082 0.15528 0.15579 0.15843 0.15937 0.15978 0.15995 0.15999 0.16002 0.16014 0.16023 0.16036 0.16129 0.16165 0.16228 0.16446 0.17010 0.17623 0.18320 0.18653 0.19109 0.19270 0.19761 0.19903 0.20845 0.21451 0.21763 0.22321 0.22639 0.22938 0.23145 0.23774 0.24725 0.25230 0.25426 0.25586 0.26047 0.26249 0.26487 0.26905 0.27222 0.27407 0.27550 0.27838 0.27878 0.28108 0.28208 0.28330 0.28431 0.28472 0.28667 0.28860 0.28910 0.29116 0.29307 0.29537 0.29685 0.29818 0.30000 0.30562 0.31503 0.32776 0.34545 0.34861 0.34926 0.35015 0.35048 0.35059 0.35074 0.35081 0.35084 0.35123 0.35173 0.35184 0.35192 0.35203 0.35222 0.35241 0.35275 0.35297 0.35310 0.35332 0.35385 0.35407 0.35449 0.35462 0.35471 0.35506 0.35531 0.35543 0.35564 0.35607 0.35623 0.35660 0.35739 0.35819 0.36003 0.36010 0.36222 0.36375 0.36507 0.37393 0.38758 0.39404 0.43084 0.43420 0.47902 0.48636 0.54879 0.56565 0.58913 0.59194 0.65723 0.91583 0.91888 0.94843 -1.18027119e-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 R75 R76 R77 R78 R79 R80 R81 R82 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 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 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 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 2.06615 2.06704 2.06713 2.92346 2.96703 2.94482 2.96217 2.07054 2.07171 2.91897 2.07020 2.07343 2.87779 2.71070 2.08052 2.92196 1.82789 2.07376 2.07270 2.92045 2.07350 2.90021 2.07304 2.07290 2.88641 2.71709 2.07958 2.91847 1.82594 2.07673 2.93383 2.90267 2.07532 2.91707 2.06920 2.06776 2.90591 2.71272 2.07497 2.93810 1.82547 2.91905 2.94097 2.96818 2.06640 2.06358 2.06920 2.07799 2.90235 2.06981 2.07149 2.93251 2.07070 2.06615 2.95782 2.07831 2.92981 2.90588 2.07878 2.92192 2.06705 2.06316 2.07464 2.06400 2.07758 2.90323 2.06711 2.07667 2.88484 2.33411 2.56794 1.90778 2.75197 2.06467 2.06204 2.89389 2.06553 2.06679 3.43506 2.82137 2.82423 2.82438 1.87088 1.86269 1.94658 1.87566 1.96588 1.93715 1.90826 1.93840 1.94100 1.88029 1.91116 1.88354 1.91323 1.90465 2.00740 1.84941 1.87931 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0.00003 0.00003 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 2.06615 2.06704 2.06713 2.92346 2.96703 2.94482 2.96217 2.07054 2.07171 2.91897 2.07020 2.07343 2.87779 2.71070 2.08052 2.92196 1.82789 2.07376 2.07270 2.92045 2.07350 2.90021 2.07304 2.07290 2.88641 2.71709 2.07958 2.91847 1.82594 2.07673 2.93383 2.90267 2.07532 2.91707 2.06920 2.06776 2.90591 2.71272 2.07497 2.93810 1.82547 2.91905 2.94097 2.96818 2.06640 2.06358 2.06920 2.07799 2.90235 2.06981 2.07149 2.93251 2.07070 2.06615 2.95782 2.07831 2.92981 2.90588 2.07878 2.92192 2.06705 2.06316 2.07464 2.06400 2.07758 2.90323 2.06711 2.07667 2.88483 2.33411 2.56794 1.90779 2.75197 2.06467 2.06204 2.89389 2.06553 2.06679 3.43506 2.82137 2.82423 2.82438 1.87088 1.86269 1.94658 1.87566 1.96588 1.93715 1.90826 1.93840 1.94100 1.88029 1.91116 1.88354 1.91323 1.90465 2.00740 1.84941 1.87931 1.90325 1.91948 1.92886 1.95423 1.85881 1.91376 1.88599 1.87930 1.89182 1.92629 1.89736 1.95427 1.91337 1.87244 1.92088 1.87506 1.98394 1.86007 1.92751 1.89123 1.96914 1.84576 1.97359 1.87121 1.94116 1.85338 1.91528 1.92783 1.96079 1.85974 1.89941 1.89780 1.86193 1.89943 1.93932 1.90330 1.96269 1.89601 1.88156 1.84470 1.94419 1.95968 1.91329 1.89570 1.90470 1.98070 1.84250 1.97907 1.84602 1.93715 1.86685 1.92133 1.92506 2.00060 1.85493 1.87292 1.88260 1.86194 1.87287 1.93920 1.90177 1.96716 1.91766 1.88186 1.90724 1.87111 2.04688 1.97017 1.91801 1.74699 1.94926 1.96609 1.93314 1.87043 1.87044 1.86968 2.00307 1.85820 2.07390 1.82039 1.81720 1.87227 1.96958 1.93188 1.81367 1.85871 1.95375 1.93818 1.93193 1.94277 1.87238 1.85709 1.92570 1.93488 1.80040 1.85946 2.08971 1.87088 1.96315 1.86816 1.97840 1.88209 1.91704 1.88375 1.92938 1.86906 1.94397 1.95937 1.93873 1.86254 1.86847 1.88643 1.92004 1.90456 2.00370 1.85827 1.86408 1.90751 1.95295 1.90740 1.95063 1.86181 1.92557 1.86090 2.13034 2.01828 2.13416 2.07367 2.14211 2.06387 1.89660 1.88363 1.96587 1.89289 1.91463 1.90870 1.92701 1.93926 1.96311 1.89523 1.86987 1.86625 1.83025 1.84019 1.83974 1.97954 1.97891 1.97672 1.06613 -1.00648 -3.10448 -3.11244 1.09813 -0.99986 -1.00841 -3.08102 1.10417 2.41755 0.39930 -1.74555 -1.75725 2.50767 0.36283 0.28695 -1.73131 2.40703 1.03699 3.07715 -1.18505 -1.05237 0.98778 3.00877 -3.11444 -1.07428 0.94670 1.19257 -3.07683 -1.03873 -2.97974 -0.96595 1.07215 -0.93759 1.07620 3.11430 2.80004 -1.43578 0.66772 -1.34474 0.70263 2.80613 0.65444 2.70181 -1.47787 3.08085 1.03118 -1.06444 0.94526 -1.10440 3.08316 -1.07409 -3.12376 1.06380 -3.13432 -1.08824 1.02832 2.54926 -1.71536 0.37687 -1.64064 0.37792 2.47015 0.46666 2.48522 -1.70574 0.68004 -1.34499 2.91910 -1.48878 2.76938 0.75029 2.76308 0.73806 -1.28104 -3.10323 1.13461 -0.98771 0.94328 -1.10206 3.05880 -1.08679 -3.13213 1.02874 -1.19265 3.03927 0.95230 0.93194 -1.11932 3.07689 2.95116 0.89990 -1.18708 -3.04180 -0.99309 1.11111 1.14672 -0.93013 -3.07246 -3.05068 1.15565 -0.98667 -0.94229 -3.01914 1.12172 0.95390 -1.05779 -3.07646 -1.08154 -3.09324 1.17128 3.12747 1.11577 -0.90290 -3.10389 1.17500 -0.93808 -1.07027 -3.07456 1.09554 1.01484 -0.98945 -3.10253 -0.99910 1.04235 -3.11220 3.03039 -1.21134 0.91729 1.02467 3.06612 -1.08843 1.19560 -3.05147 -0.95479 -0.94390 1.09222 -3.09429 -2.93600 -0.89989 1.19679 2.93439 0.91759 -1.21591 -1.18719 0.95350 2.89916 3.00724 -1.13526 0.81040 0.88270 3.02340 -1.31413 -3.05897 1.11812 -0.97557 1.14389 -0.96221 -3.05590 -0.78989 -2.89599 1.29351 -1.03268 0.99345 2.95414 1.06845 3.09458 -1.22792 3.10635 -1.15070 0.80998 -2.70721 -0.74004 1.37945 1.38447 -2.93154 -0.81205 -0.69206 1.27511 -2.88858 1.30725 -0.77391 -2.85578 -2.72166 1.48036 -0.60150 -0.79869 -2.87985 1.32147 2.25571 -1.96582 0.15378 -1.89679 0.16487 2.28446 0.17815 2.23980 -1.92378 0.34230 -1.61649 2.61793 -1.76358 2.56081 0.51205 2.46685 0.50805 -1.54071 -1.01168 1.07258 3.10372 -3.12931 -1.04505 0.98609 1.10350 -3.09543 -1.06429 -3.09987 1.09578 -1.01871 1.10001 -0.98753 -3.10202 -0.93881 -3.02635 1.14235 -0.89213 1.14056 -2.99490 -3.08812 -1.05543 1.09230 1.14719 -3.10331 -0.95558 -1.19110 0.86701 2.92258 2.95875 -1.26633 0.78925 0.95504 3.01316 -1.21446 -0.75038 2.42125 -2.93512 0.23651 1.33287 -1.77868 -0.09910 3.13433 3.07260 0.02284 -2.59551 -0.54621 1.56253 0.63743 2.68673 -1.48771 -1.06610 1.03785 3.12940 3.10219 -1.07704 1.01451 1.02824 3.13219 -1.05944 3.13639 1.04211 -1.05345 1.01581 -1.07846 3.10916 -1.01341 -3.10768 1.07994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000167 0.000021 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -7.063278e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 1 1 1 1 5 5 5 6 6 6 9 9 9 12 12 12 13 16 16 16 19 19 21 21 21 24 24 24 25 28 28 28 30 30 32 32 32 35 35 35 36 39 39 39 40 40 40 44 44 46 46 46 49 49 49 52 52 54 54 54 55 55 55 60 60 60 63 63 63 66 66 68 68 70 70 70 73 73 73 76 76 76 2 3 4 5 6 19 30 7 8 9 10 11 12 13 15 16 14 17 18 19 20 21 22 23 24 25 27 28 26 29 30 44 31 32 33 34 35 36 38 39 37 40 44 52 41 42 43 45 46 47 48 49 50 51 52 53 54 55 59 60 56 57 58 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 1.0934 1.0938 1.0939 1.547 1.5701 1.5583 1.5675 1.0957 1.0963 1.5447 1.0955 1.0972 1.5229 1.4344 1.101 1.5462 0.9673 1.0974 1.0968 1.5454 1.0973 1.5347 1.097 1.0969 1.5274 1.4378 1.1005 1.5444 0.9662 1.099 1.5525 1.536 1.0982 1.5436 1.095 1.0942 1.5377 1.4355 1.098 1.5548 0.966 1.5447 1.5563 1.5707 1.0935 1.092 1.095 1.0996 1.5359 1.0953 1.0962 1.5518 1.0958 1.0934 1.5652 1.0998 1.5504 1.5377 1.1 1.5462 1.0938 1.0918 1.0979 1.0922 1.0994 1.5363 1.0939 1.0989 1.5266 1.2352 1.3589 1.0096 1.4563 1.0926 1.0912 1.5314 1.093 1.0937 1.8178 1.493 1.4945 1.4946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 2 2 2 3 3 4 1 1 1 6 6 19 5 5 5 7 7 8 6 6 6 10 10 11 9 9 9 13 13 15 12 12 12 12 17 17 18 5 5 5 16 16 20 19 19 19 22 22 23 21 21 21 25 25 27 24 24 24 24 29 29 30 5 5 5 28 28 31 30 30 30 33 33 34 32 32 32 36 36 38 35 35 35 35 40 40 44 39 39 39 41 41 42 28 28 28 39 39 45 44 44 44 47 47 48 46 46 46 50 50 51 39 39 39 49 49 53 52 52 52 55 55 59 54 54 54 56 56 57 54 54 54 61 61 62 60 60 60 64 64 65 63 63 67 66 66 69 68 68 68 71 71 72 70 70 70 74 74 75 73 73 73 77 77 78 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 13 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 25 28 28 28 28 28 28 30 30 30 30 30 30 32 32 32 32 32 32 35 35 35 35 35 35 36 39 39 39 39 39 39 40 40 40 40 40 40 44 44 44 44 44 44 46 46 46 46 46 46 49 49 49 49 49 49 52 52 52 52 52 52 54 54 54 54 54 54 55 55 55 55 55 55 60 60 60 60 60 60 63 63 63 63 63 63 66 66 66 68 68 68 70 70 70 70 70 70 73 73 73 73 73 73 76 76 76 76 76 76 3 4 5 4 5 5 6 19 30 19 30 30 7 8 9 8 9 9 10 11 12 11 12 12 13 15 16 15 16 16 14 17 18 19 18 19 19 16 20 21 20 21 21 22 23 24 23 24 24 25 27 28 27 28 28 26 29 30 44 30 44 44 28 31 32 31 32 32 33 34 35 34 35 35 36 38 39 38 39 39 37 40 44 52 44 52 52 41 42 43 42 43 43 39 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 49 53 54 53 54 54 55 59 60 59 60 60 56 57 58 57 58 58 61 62 63 62 63 63 64 65 66 65 66 66 67 68 68 69 70 70 71 72 73 72 73 73 74 75 76 75 76 76 77 78 79 78 79 79 107.1935 106.724 111.5308 107.4672 112.6368 110.9903 109.3352 111.0621 111.2109 107.7325 109.5011 107.919 109.6202 109.1284 115.0155 105.9634 107.6766 109.0479 109.978 110.5156 111.9693 106.5018 109.6501 108.0594 107.6759 108.3933 110.3684 108.7104 111.9713 109.6282 107.2829 110.0584 107.433 113.6716 106.5743 110.4382 108.3592 112.8235 105.7545 113.0786 107.2126 111.2201 106.1911 109.7373 110.4565 112.3448 106.5553 108.828 108.736 106.6807 108.8294 111.1146 109.051 112.4536 108.6336 107.8052 105.6936 111.3939 112.2815 109.6233 108.6153 109.1313 113.4857 105.5672 113.3922 105.7691 110.9908 106.9624 110.0842 110.2975 114.6258 106.2797 107.3102 107.8651 106.6813 107.3075 111.108 108.9635 112.7099 109.8738 107.8226 109.2765 107.2069 117.2778 112.8825 109.894 100.0953 111.6841 112.6486 110.7608 107.1677 107.1681 107.1246 114.7673 106.4668 118.8256 104.3007 104.1176 107.2734 112.8488 110.6886 103.9156 106.4963 111.9419 111.0498 110.6916 111.3127 107.2796 106.4031 110.3347 110.8606 103.1555 106.5392 119.7313 107.1935 112.4805 107.0375 113.3537 107.8357 109.8384 107.9307 110.5451 107.0894 111.3812 112.2638 111.0813 106.7159 107.0553 108.0843 110.0102 109.123 114.8034 106.4709 106.804 109.2925 111.8959 109.2861 111.7632 106.6739 110.327 106.6215 122.0597 115.6386 122.2784 118.8125 122.734 118.2513 108.6671 107.9243 112.6358 108.4545 109.7 109.3601 110.4093 111.1112 112.4778 108.5887 107.136 106.9284 104.8654 105.4349 105.4091 113.4192 113.3834 113.2577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 2 2 2 3 3 3 4 4 4 1 1 1 19 19 19 30 30 30 1 1 1 6 6 6 30 30 30 1 1 1 6 6 6 19 19 19 5 5 5 7 7 7 8 8 8 6 6 6 10 10 10 11 11 11 9 15 16 9 9 9 13 13 13 15 15 15 12 12 12 17 17 17 18 18 18 5 5 5 16 16 16 20 20 20 19 19 19 22 22 22 23 23 23 21 27 28 21 21 21 25 25 25 27 27 27 24 24 24 29 29 29 44 44 44 24 24 24 29 29 29 30 30 30 5 5 5 28 28 28 31 31 31 30 30 30 33 33 33 34 34 34 32 38 39 32 32 32 36 36 36 38 38 38 35 35 35 44 44 44 52 52 52 35 35 35 40 40 40 52 52 52 35 35 35 40 40 40 44 44 44 28 28 28 39 39 39 45 45 45 44 44 44 47 47 47 48 48 48 46 46 46 50 50 50 51 51 51 39 39 39 49 49 49 53 53 53 52 52 52 59 59 59 60 60 60 52 52 52 55 55 55 59 59 59 54 54 54 61 61 61 62 62 62 60 60 64 64 65 65 63 63 67 67 66 66 66 69 69 69 68 68 68 71 71 71 72 72 72 70 70 70 74 74 74 75 75 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 44 44 44 44 44 44 44 44 44 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 49 52 52 52 52 52 52 52 52 52 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 60 60 60 60 60 60 60 60 60 63 63 63 63 63 63 66 66 66 66 68 68 68 68 68 68 70 70 70 70 70 70 70 70 70 73 73 73 73 73 73 73 73 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 19 19 19 19 19 19 19 19 19 30 30 30 30 30 30 30 30 30 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 44 44 44 44 44 44 44 44 44 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 52 52 52 52 52 52 52 52 52 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 49 52 52 52 52 52 52 52 52 52 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 60 60 60 60 60 60 60 60 60 63 63 63 63 63 63 63 63 63 66 66 66 66 66 66 68 68 68 68 70 70 70 70 70 70 73 73 73 73 73 73 73 73 73 76 76 76 76 76 76 76 76 6 19 30 6 19 30 6 19 30 7 8 9 7 8 9 7 8 9 16 20 21 16 20 21 16 20 21 28 31 32 28 31 32 28 31 32 10 11 12 10 11 12 10 11 12 13 15 16 13 15 16 13 15 16 14 14 14 17 18 19 17 18 19 17 18 19 5 20 21 5 20 21 5 20 21 22 23 24 22 23 24 22 23 24 25 27 28 25 27 28 25 27 28 26 26 26 29 30 44 29 30 44 29 30 44 5 31 32 5 31 32 5 31 32 39 45 46 39 45 46 39 45 46 33 34 35 33 34 35 33 34 35 36 38 39 36 38 39 36 38 39 37 37 37 40 44 52 40 44 52 40 44 52 41 42 43 41 42 43 41 42 43 28 45 46 28 45 46 28 45 46 49 53 54 49 53 54 49 53 54 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 39 53 54 39 53 54 39 53 54 55 59 60 55 59 60 55 59 60 56 57 58 56 57 58 56 57 58 61 62 63 61 62 63 61 62 63 64 65 66 64 65 66 64 65 66 67 68 67 68 67 68 69 70 69 70 71 72 73 71 72 73 74 75 76 74 75 76 74 75 76 77 78 79 77 78 79 77 78 61.0847 -57.6671 -177.8735 -178.3298 62.9184 -57.288 -57.7776 -176.5293 63.2643 138.5157 22.878 -100.0126 -100.6831 143.6791 20.7885 16.441 -99.1968 137.9127 59.4154 176.3075 -67.8984 -60.2966 56.5956 172.3896 -178.4441 -61.552 54.2421 68.3291 -176.2895 -59.5147 -170.7264 -55.345 61.4298 -53.7197 61.6617 178.4365 160.4305 -82.2641 38.2577 -77.0479 40.2576 160.7793 37.4969 154.8023 -84.6759 176.5196 59.0825 -60.9881 54.1597 -63.2775 176.6519 -61.5409 -178.978 60.9513 -179.5833 -62.352 58.9181 146.0621 -98.2828 21.5931 -94.0018 21.6533 141.5292 26.7375 142.3925 -97.7315 38.9632 -77.062 167.2523 -85.3008 158.6739 42.9882 158.313 42.2877 -73.398 -177.8021 65.0084 -56.5917 54.046 -63.1435 175.2564 -62.2682 -179.4577 58.9423 -68.3338 174.1372 54.5625 53.3964 -64.1325 176.2928 169.0892 51.5602 -68.0145 -174.2826 -56.9 63.6619 65.7022 -53.2926 -176.0389 -174.7912 66.214 -56.5323 -53.9892 -172.984 64.2696 54.6546 -60.6071 -176.2682 -61.9677 -177.2294 67.1095 179.1907 63.929 -51.7321 -177.84 67.3227 -53.748 -61.3222 -176.1595 62.7698 58.1458 -56.6915 -177.7622 -57.2444 59.7224 -178.3159 173.6286 -69.4046 52.557 58.7091 175.6759 -62.3624 68.5031 -174.8361 -54.7056 -54.0812 62.5796 -177.2899 -168.2205 -51.5597 68.5709 168.1282 52.5743 -69.6664 -68.021 54.6317 166.1098 172.3019 -65.0453 46.4328 50.5751 173.2279 -75.294 -175.2658 64.0635 -55.8959 65.54 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 470.34569999999974 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Gaussian 16 GINC-MILES 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 0 0 0 0 0 0 0 470.34569999999974 AuxInfo=1/0/N:1;5;6;9;12;16;19;21;24;28;30;32;35;39;40;44;46;49;52;54;55;60;63;66;70;73;68;13;25;36;67;77;78;79;76;2;3;4;7;8;10;11;14;15;17;18;20;22;23;26;27;29;31;33;34;37;38;41;42;43;45;47;48;50;51;53;56;57;58;59;61;62;64;65;69;71;72;74;75/rA:79nC0H0H0H0C0C0H0H0C0H0H0C0O0H0H0C0H0H0C0H0C0H0H0C0O0H0H0C0H0C0H0C0H0H0C0O0H0H0C0C0H0H0H0C0H0C0H0H0C0H0H0C0H0C0C0H0H0H0H0C0H0H0C0H0H0C0O0N0H0C0H0H0C0H0H0S0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.1509,-.5205,1.5761;7.236,-.5165,1.71;5.7513,.3212,2.1491;5.78,-1.4391,2.0401;5.7632,-.4598,.0797;6.338,-1.7211,-.6578;5.5917,-2.1084,-1.3603;6.5062,-2.5197,.0741;7.6433,-1.4777,-1.4472;8.1534,-2.4298,-1.6297;7.4225,-1.0485,-2.4325;8.5815,-.5258,-.7172;9.7891,-.4302,-1.4853;10.383,.1701,-1.0135;8.8215,-.9603,.2656;7.9073,.8524,-.5251;8.229,1.2998,.4239;8.2737,1.5113,-1.3217;6.3646,.8049,-.6038;6.0959,.7264,-1.6647;5.7421,2.1142,-.1004;6.1754,2.9632,-.6434;5.9778,2.2681,.9598;4.2248,2.1404,-.2744;3.9726,2.1969,-1.6888;3.0208,2.3057,-1.8151;3.8289,3.0522,.1978;3.567,.9132,.3935;3.7464,1.0296,1.4715;4.2069,-.4119,-.1014;4.0354,-.4394,-1.1858;3.4819,-1.6346,.5004;3.8692,-2.5575,.0562;3.6814,-1.7037,1.574;1.9569,-1.6366,.3028;1.7235,-1.8274,-1.1007;.7844,-2.0194,-1.2208;1.5575,-2.4998,.8515;1.3205,-.3255,.8444;1.4492,-.294,2.3834;.9402,.5729,2.8137;2.4881,-.2566,2.7177;.999,-1.1872,2.8289;2.051,.8613,.1516;1.9131,.6748,-.9233;1.2008,2.0877,.5144;1.3124,2.9095,-.2011;1.4927,2.4855,1.4933;-.2507,1.5396,.546;-.7508,1.8215,1.4793;-.8516,1.9591,-.2654;-.1619,-.0185,.4256;-.2434,-.2672,-.6426;-1.3298,-.7365,1.1496;-1.253,-2.2696,1.0586;-2.1128,-2.7414,1.5428;-.3606,-2.6686,1.545;-1.2491,-2.6034,.0127;-1.2892,-.4579,2.213;-2.6815,-.2272,.5979;-2.7052,.8646,.6163;-2.7746,-.5233,-.4568;-3.9171,-.7114,1.3719;-4.0783,-1.7866,1.2518;-3.7655,-.5333,2.4457;-5.1726,.0608,.9743;-5.1673,1.2863,.8203;-6.3015,-.6831,.8369;-6.2349,-1.6874,.9149;-7.5866,-.1037,.4714;-8.3805,-.6901,.9399;-7.6239,.9105,.8721;-7.8034,-.0592,-1.0439;-7.0376,.5583,-1.5205;-7.762,-1.0624,-1.4775;-9.417,.646,-1.4947;-9.445,.6153,-2.9871;-9.4186,2.0293,-.9289;-10.4326,-.2509,-.8637; remark line goes here Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 1 1 1 1 5 5 5 6 6 6 9 9 9 12 12 12 13 16 16 16 19 19 21 21 21 24 24 24 25 28 28 28 30 30 32 32 32 35 35 35 36 39 39 39 40 40 40 44 44 46 46 46 49 49 49 52 52 54 54 54 55 55 55 60 60 60 63 63 63 66 66 68 68 70 70 70 73 73 73 76 76 76 2 3 4 5 6 19 30 7 8 9 10 11 12 13 15 16 14 17 18 19 20 21 22 23 24 25 27 28 26 29 30 44 31 32 33 34 35 36 38 39 37 40 44 52 41 42 43 45 46 47 48 49 50 51 52 53 54 55 59 60 56 57 58 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 1.0934 1.0938 1.0939 1.547 1.5701 1.5583 1.5675 1.0957 1.0963 1.5447 1.0955 1.0972 1.5229 1.4344 1.101 1.5462 0.9673 1.0974 1.0968 1.5454 1.0973 1.5347 1.097 1.0969 1.5274 1.4378 1.1005 1.5444 0.9662 1.099 1.5525 1.536 1.0982 1.5436 1.095 1.0942 1.5377 1.4355 1.098 1.5548 0.966 1.5447 1.5563 1.5707 1.0935 1.092 1.095 1.0996 1.5359 1.0953 1.0962 1.5518 1.0958 1.0934 1.5652 1.0998 1.5504 1.5377 1.1 1.5462 1.0938 1.0918 1.0979 1.0922 1.0994 1.5363 1.0939 1.0989 1.5266 1.2352 1.3589 1.0096 1.4563 1.0926 1.0912 1.5314 1.093 1.0937 1.8178 1.493 1.4945 1.4946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 2 2 2 3 3 4 1 1 1 6 6 19 5 5 5 7 7 8 6 6 6 10 10 11 9 9 9 13 13 15 12 12 12 12 17 17 18 5 5 5 16 16 20 19 19 19 22 22 23 21 21 21 25 25 27 24 24 24 24 29 29 30 5 5 5 28 28 31 30 30 30 33 33 34 32 32 32 36 36 38 35 35 35 35 40 40 44 39 39 39 41 41 42 28 28 28 39 39 45 44 44 44 47 47 48 46 46 46 50 50 51 39 39 39 49 49 53 52 52 52 55 55 59 54 54 54 56 56 57 54 54 54 61 61 62 60 60 60 64 64 65 63 63 67 66 66 69 68 68 68 71 71 72 70 70 70 74 74 75 73 73 73 77 77 78 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 13 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 25 28 28 28 28 28 28 30 30 30 30 30 30 32 32 32 32 32 32 35 35 35 35 35 35 36 39 39 39 39 39 39 40 40 40 40 40 40 44 44 44 44 44 44 46 46 46 46 46 46 49 49 49 49 49 49 52 52 52 52 52 52 54 54 54 54 54 54 55 55 55 55 55 55 60 60 60 60 60 60 63 63 63 63 63 63 66 66 66 68 68 68 70 70 70 70 70 70 73 73 73 73 73 73 76 76 76 76 76 76 3 4 5 4 5 5 6 19 30 19 30 30 7 8 9 8 9 9 10 11 12 11 12 12 13 15 16 15 16 16 14 17 18 19 18 19 19 16 20 21 20 21 21 22 23 24 23 24 24 25 27 28 27 28 28 26 29 30 44 30 44 44 28 31 32 31 32 32 33 34 35 34 35 35 36 38 39 38 39 39 37 40 44 52 44 52 52 41 42 43 42 43 43 39 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 49 53 54 53 54 54 55 59 60 59 60 60 56 57 58 57 58 58 61 62 63 62 63 63 64 65 66 65 66 66 67 68 68 69 70 70 71 72 73 72 73 73 74 75 76 75 76 76 77 78 79 78 79 79 107.1935 106.724 111.5308 107.4672 112.6368 110.9903 109.3352 111.0621 111.2109 107.7325 109.5011 107.919 109.6202 109.1284 115.0155 105.9634 107.6766 109.0479 109.978 110.5156 111.9693 106.5018 109.6501 108.0594 107.6759 108.3933 110.3684 108.7104 111.9713 109.6282 107.2829 110.0584 107.433 113.6716 106.5743 110.4382 108.3592 112.8235 105.7545 113.0786 107.2126 111.2201 106.1911 109.7373 110.4565 112.3448 106.5553 108.828 108.736 106.6807 108.8294 111.1146 109.051 112.4536 108.6336 107.8052 105.6936 111.3939 112.2815 109.6233 108.6153 109.1313 113.4857 105.5672 113.3922 105.7691 110.9908 106.9624 110.0842 110.2975 114.6258 106.2797 107.3102 107.8651 106.6813 107.3075 111.108 108.9635 112.7099 109.8738 107.8226 109.2765 107.2069 117.2778 112.8825 109.894 100.0953 111.6841 112.6486 110.7608 107.1677 107.1681 107.1246 114.7673 106.4668 118.8256 104.3007 104.1176 107.2734 112.8488 110.6886 103.9156 106.4963 111.9419 111.0498 110.6916 111.3127 107.2796 106.4031 110.3347 110.8606 103.1555 106.5392 119.7313 107.1935 112.4805 107.0375 113.3537 107.8357 109.8384 107.9307 110.5451 107.0894 111.3812 112.2638 111.0813 106.7159 107.0553 108.0843 110.0102 109.123 114.8034 106.4709 106.804 109.2925 111.8959 109.2861 111.7632 106.6739 110.327 106.6215 122.0597 115.6386 122.2784 118.8125 122.734 118.2513 108.6671 107.9243 112.6358 108.4545 109.7 109.3601 110.4093 111.1112 112.4778 108.5887 107.136 106.9284 104.8654 105.4349 105.4091 113.4192 113.3834 113.2577 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 2 2 2 3 3 3 4 4 4 1 1 1 19 19 19 30 30 30 1 1 1 6 6 6 30 30 30 1 1 1 6 6 6 19 19 19 5 5 5 7 7 7 8 8 8 6 6 6 10 10 10 11 11 11 9 15 16 9 9 9 13 13 13 15 15 15 12 12 12 17 17 17 18 18 18 5 5 5 16 16 16 20 20 20 19 19 19 22 22 22 23 23 23 21 27 28 21 21 21 25 25 25 27 27 27 24 24 24 29 29 29 44 44 44 24 24 24 29 29 29 30 30 30 5 5 5 28 28 28 31 31 31 30 30 30 33 33 33 34 34 34 32 38 39 32 32 32 36 36 36 38 38 38 35 35 35 44 44 44 52 52 52 35 35 35 40 40 40 52 52 52 35 35 35 40 40 40 44 44 44 28 28 28 39 39 39 45 45 45 44 44 44 47 47 47 48 48 48 46 46 46 50 50 50 51 51 51 39 39 39 49 49 49 53 53 53 52 52 52 59 59 59 60 60 60 52 52 52 55 55 55 59 59 59 54 54 54 61 61 61 62 62 62 60 60 64 64 65 65 63 63 67 67 66 66 66 69 69 69 68 68 68 71 71 71 72 72 72 70 70 70 74 74 74 75 75 75 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 44 44 44 44 44 44 44 44 44 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 49 52 52 52 52 52 52 52 52 52 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 60 60 60 60 60 60 60 60 60 63 63 63 63 63 63 66 66 66 66 68 68 68 68 68 68 70 70 70 70 70 70 70 70 70 73 73 73 73 73 73 73 73 73 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 19 19 19 19 19 19 19 19 19 30 30 30 30 30 30 30 30 30 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 44 44 44 44 44 44 44 44 44 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 52 52 52 52 52 52 52 52 52 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 49 52 52 52 52 52 52 52 52 52 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 60 60 60 60 60 60 60 60 60 63 63 63 63 63 63 63 63 63 66 66 66 66 66 66 68 68 68 68 70 70 70 70 70 70 73 73 73 73 73 73 73 73 73 76 76 76 76 76 76 76 76 76 6 19 30 6 19 30 6 19 30 7 8 9 7 8 9 7 8 9 16 20 21 16 20 21 16 20 21 28 31 32 28 31 32 28 31 32 10 11 12 10 11 12 10 11 12 13 15 16 13 15 16 13 15 16 14 14 14 17 18 19 17 18 19 17 18 19 5 20 21 5 20 21 5 20 21 22 23 24 22 23 24 22 23 24 25 27 28 25 27 28 25 27 28 26 26 26 29 30 44 29 30 44 29 30 44 5 31 32 5 31 32 5 31 32 39 45 46 39 45 46 39 45 46 33 34 35 33 34 35 33 34 35 36 38 39 36 38 39 36 38 39 37 37 37 40 44 52 40 44 52 40 44 52 41 42 43 41 42 43 41 42 43 28 45 46 28 45 46 28 45 46 49 53 54 49 53 54 49 53 54 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 39 53 54 39 53 54 39 53 54 55 59 60 55 59 60 55 59 60 56 57 58 56 57 58 56 57 58 61 62 63 61 62 63 61 62 63 64 65 66 64 65 66 64 65 66 67 68 67 68 67 68 69 70 69 70 71 72 73 71 72 73 74 75 76 74 75 76 74 75 76 77 78 79 77 78 79 77 78 79 61.0847 -57.6671 -177.8735 -178.3298 62.9184 -57.288 -57.7776 -176.5293 63.2643 138.5157 22.878 -100.0126 -100.6831 143.6791 20.7885 16.441 -99.1968 137.9127 59.4154 176.3075 -67.8984 -60.2966 56.5956 172.3896 -178.4441 -61.552 54.2421 68.3291 -176.2895 -59.5147 -170.7264 -55.345 61.4298 -53.7197 61.6617 178.4365 160.4305 -82.2641 38.2577 -77.0479 40.2576 160.7793 37.4969 154.8023 -84.6759 176.5196 59.0825 -60.9881 54.1597 -63.2775 176.6519 -61.5409 -178.978 60.9513 -179.5833 -62.352 58.9181 146.0621 -98.2828 21.5931 -94.0018 21.6533 141.5292 26.7375 142.3925 -97.7315 38.9632 -77.062 167.2523 -85.3008 158.6739 42.9882 158.313 42.2877 -73.398 -177.8021 65.0084 -56.5917 54.046 -63.1435 175.2564 -62.2682 -179.4577 58.9423 -68.3338 174.1372 54.5625 53.3964 -64.1325 176.2928 169.0892 51.5602 -68.0145 -174.2826 -56.9 63.6619 65.7022 -53.2926 -176.0389 -174.7912 66.214 -56.5323 -53.9892 -172.984 64.2696 54.6546 -60.6071 -176.2682 -61.9677 -177.2294 67.1095 179.1907 63.929 -51.7321 -177.84 67.3227 -53.748 -61.3222 -176.1595 62.7698 58.1458 -56.6915 -177.7622 -57.2444 59.7224 -178.3159 173.6286 -69.4046 52.557 58.7091 175.6759 -62.3624 68.5031 -174.8361 -54.7056 -54.0812 62.5796 -177.2899 -168.2205 -51.5597 68.5709 168.1282 52.5743 -69.6664 -68.021 54.6317 166.1098 172.3019 -65.0453 46.4328 50.5751 173.2279 -75.294 -175.2658 64.0635 -55.8959 65.54 -55.1307 -175.09 -45.2574 -165.9281 74.1125 -59.1682 56.9208 169.2596 61.2176 177.3066 -70.3546 177.9805 -65.9305 46.4083 -155.1119 -42.4013 79.0366 79.3245 -167.9649 -46.527 -39.6521 73.0585 -165.5036 74.8999 -44.3417 -163.624 -155.9397 84.8186 -34.4637 -45.7614 -165.0031 75.7146 129.2429 -112.6331 8.8109 -108.6778 9.4462 130.8902 10.2075 128.3315 -110.2246 19.6125 -92.6184 149.9963 -101.0458 146.7233 29.338 141.34 29.1091 -88.2762 -57.9648 61.4544 177.8302 -179.2962 -59.877 56.4988 63.2259 -177.3549 -60.9791 -177.6092 62.7836 -58.3677 63.026 -56.5812 -177.7325 -53.7894 -173.3966 65.4521 -51.1145 65.3496 -171.5943 -176.9355 -60.4713 62.5848 65.7299 -177.806 -54.7499 -68.245 49.6761 167.4518 169.5238 -72.5551 45.2206 54.7202 172.6414 -69.5829 -42.9914 138.7297 -168.1681 13.553 76.3702 -101.9087 -5.6786 179.5833 176.0467 1.3086 -148.7136 -31.2973 89.5248 36.5203 153.9366 -85.2413 -61.083 59.4644 179.3016 177.7425 -61.7101 58.1272 58.9138 179.4612 -60.7015 179.7012 59.7084 -60.3587 58.2011 -61.7917 178.1412 -58.0646 -178.0574 61.8755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00077 0.00128 0.00172 0.00175 0.00211 0.00226 0.00238 0.00243 0.00255 0.00283 0.00286 0.00330 0.00341 0.00352 0.00389 0.00469 0.00537 0.00600 0.00744 0.00823 0.00988 0.01086 0.01409 0.01502 0.01662 0.01778 0.02008 0.02118 0.02287 0.02568 0.02811 0.03323 0.03425 0.03576 0.03650 0.03665 0.03745 0.03770 0.03795 0.03847 0.03860 0.03912 0.03915 0.03931 0.03972 0.03981 0.04023 0.04076 0.04098 0.04112 0.04211 0.04289 0.04325 0.04359 0.04371 0.04418 0.04445 0.04507 0.04565 0.04580 0.04607 0.04637 0.04651 0.04700 0.04723 0.04766 0.04780 0.04848 0.04911 0.04936 0.05040 0.05076 0.05167 0.05323 0.05508 0.05543 0.05685 0.05780 0.05958 0.06103 0.06201 0.06236 0.06264 0.06522 0.06593 0.06605 0.06709 0.06943 0.07091 0.07288 0.07339 0.07445 0.07486 0.07571 0.07689 0.07758 0.07876 0.08417 0.08515 0.08967 0.09403 0.09569 0.09953 0.10095 0.10404 0.10621 0.11648 0.11839 0.11952 0.11980 0.11996 0.12187 0.13019 0.13112 0.13237 0.13576 0.13611 0.13808 0.13962 0.14383 0.14593 0.14762 0.14921 0.14997 0.15287 0.15372 0.15549 0.16134 0.16389 0.16521 0.16790 0.16914 0.17609 0.17946 0.18238 0.18537 0.19015 0.19140 0.19321 0.19760 0.19949 0.20156 0.20315 0.21116 0.21317 0.21650 0.21905 0.22115 0.22391 0.22584 0.22964 0.23156 0.23541 0.23920 0.24299 0.24864 0.24997 0.25193 0.25400 0.25770 0.26171 0.26284 0.26641 0.26686 0.26766 0.27104 0.27444 0.27819 0.28088 0.28232 0.28362 0.29006 0.29167 0.30271 0.30657 0.30955 0.31084 0.31099 0.32147 0.32434 0.32471 0.32578 0.32648 0.32684 0.32739 0.32782 0.32825 0.32836 0.32855 0.32874 0.32955 0.33124 0.33149 0.33225 0.33391 0.33423 0.33565 0.33580 0.33658 0.33715 0.33770 0.33807 0.33859 0.33966 0.34041 0.34084 0.34094 0.34127 0.34357 0.34498 0.34506 0.34552 0.34844 0.34879 0.34948 0.35175 0.35501 0.35614 0.35932 0.36152 0.36743 0.46233 0.47347 0.47788 0.50079 0.50564 0.51976 0.52480 0.52522 0.53946 0.78803 Angle between quadratic step and forces= 77.25 degrees. 1 2 0.00001160 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 R75 R76 R77 R78 R79 R80 R81 R82 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 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 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 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Displacement|RMS Displacement| 0.000000 0.000000 0.000093 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.256019e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 1 1 1 1 5 5 5 6 6 6 9 9 9 12 12 12 13 16 16 16 19 19 21 21 21 24 24 24 25 28 28 28 30 30 32 32 32 35 35 35 36 39 39 39 40 40 40 44 44 46 46 46 49 49 49 52 52 54 54 54 55 55 55 60 60 60 63 63 63 66 66 68 68 70 70 70 73 73 73 76 76 76 2 3 4 5 6 19 30 7 8 9 10 11 12 13 15 16 14 17 18 19 20 21 22 23 24 25 27 28 26 29 30 44 31 32 33 34 35 36 38 39 37 40 44 52 41 42 43 45 46 47 48 49 50 51 52 53 54 55 59 60 56 57 58 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 1.0934 1.0938 1.0939 1.547 1.5701 1.5583 1.5675 1.0957 1.0963 1.5447 1.0955 1.0972 1.5229 1.4344 1.101 1.5462 0.9673 1.0974 1.0968 1.5454 1.0973 1.5347 1.097 1.0969 1.5274 1.4378 1.1005 1.5444 0.9662 1.099 1.5525 1.536 1.0982 1.5436 1.095 1.0942 1.5377 1.4355 1.098 1.5548 0.966 1.5447 1.5563 1.5707 1.0935 1.092 1.095 1.0996 1.5359 1.0953 1.0962 1.5518 1.0958 1.0934 1.5652 1.0998 1.5504 1.5377 1.1 1.5462 1.0938 1.0918 1.0979 1.0922 1.0994 1.5363 1.0939 1.0989 1.5266 1.2352 1.3589 1.0096 1.4563 1.0926 1.0912 1.5314 1.093 1.0937 1.8178 1.493 1.4945 1.4946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 2 2 2 3 3 4 1 1 1 6 6 19 5 5 5 7 7 8 6 6 6 10 10 11 9 9 9 13 13 15 12 12 12 12 17 17 18 5 5 5 16 16 20 19 19 19 22 22 23 21 21 21 25 25 27 24 24 24 24 29 29 30 5 5 5 28 28 31 30 30 30 33 33 34 32 32 32 36 36 38 35 35 35 35 40 40 44 39 39 39 41 41 42 28 28 28 39 39 45 44 44 44 47 47 48 46 46 46 50 50 51 39 39 39 49 49 53 52 52 52 55 55 59 54 54 54 56 56 57 54 54 54 61 61 62 60 60 60 64 64 65 63 63 67 66 66 69 68 68 68 71 71 72 70 70 70 74 74 75 73 73 73 77 77 78 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 13 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 25 28 28 28 28 28 28 30 30 30 30 30 30 32 32 32 32 32 32 35 35 35 35 35 35 36 39 39 39 39 39 39 40 40 40 40 40 40 44 44 44 44 44 44 46 46 46 46 46 46 49 49 49 49 49 49 52 52 52 52 52 52 54 54 54 54 54 54 55 55 55 55 55 55 60 60 60 60 60 60 63 63 63 63 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106.6807 108.8294 111.1146 109.051 112.4536 108.6336 107.8052 105.6936 111.3939 112.2815 109.6233 108.6153 109.1313 113.4857 105.5672 113.3922 105.7691 110.9908 106.9624 110.0842 110.2975 114.6258 106.2797 107.3102 107.8651 106.6813 107.3075 111.108 108.9635 112.7099 109.8738 107.8226 109.2765 107.2069 117.2778 112.8825 109.894 100.0953 111.6841 112.6486 110.7608 107.1677 107.1681 107.1246 114.7673 106.4668 118.8256 104.3007 104.1176 107.2734 112.8488 110.6886 103.9156 106.4963 111.9419 111.0498 110.6916 111.3127 107.2796 106.4031 110.3347 110.8606 103.1555 106.5392 119.7313 107.1935 112.4805 107.0375 113.3537 107.8357 109.8384 107.9307 110.5451 107.0894 111.3812 112.2638 111.0813 106.7159 107.0553 108.0843 110.0102 109.123 114.8034 106.4709 106.804 109.2925 111.8959 109.2861 111.7632 106.6739 110.327 106.6215 122.0597 115.6386 122.2784 118.8125 122.734 118.2513 108.6671 107.9243 112.6358 108.4545 109.7 109.3601 110.4093 111.1112 112.4778 108.5887 107.136 106.9284 104.8654 105.4349 105.4091 113.4192 113.3834 113.2577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 2 2 2 3 3 3 4 4 4 1 1 1 19 19 19 30 30 30 1 1 1 6 6 6 30 30 30 1 1 1 6 6 6 19 19 19 5 5 5 7 7 7 8 8 8 6 6 6 10 10 10 11 11 11 9 15 16 9 9 9 13 13 13 15 15 15 12 12 12 17 17 17 18 18 18 5 5 5 16 16 16 20 20 20 19 19 19 22 22 22 23 23 23 21 27 28 21 21 21 25 25 25 27 27 27 24 24 24 29 29 29 44 44 44 24 24 24 29 29 29 30 30 30 5 5 5 28 28 28 31 31 31 30 30 30 33 33 33 34 34 34 32 38 39 32 32 32 36 36 36 38 38 38 35 35 35 44 44 44 52 52 52 35 35 35 40 40 40 52 52 52 35 35 35 40 40 40 44 44 44 28 28 28 39 39 39 45 45 45 44 44 44 47 47 47 48 48 48 46 46 46 50 50 50 51 51 51 39 39 39 49 49 49 53 53 53 52 52 52 59 59 59 60 60 60 52 52 52 55 55 55 59 59 59 54 54 54 61 61 61 62 62 62 60 60 64 64 65 65 63 63 67 67 66 66 66 69 69 69 68 68 68 71 71 71 72 72 72 70 70 70 74 74 74 75 75 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 44 44 44 44 44 44 44 44 44 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 49 52 52 52 52 52 52 52 52 52 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 60 60 60 60 60 60 60 60 60 63 63 63 63 63 63 66 66 66 66 68 68 68 68 68 68 70 70 70 70 70 70 70 70 70 73 73 73 73 73 73 73 73 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 19 19 19 19 19 19 19 19 19 30 30 30 30 30 30 30 30 30 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 44 44 44 44 44 44 44 44 44 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 44 52 52 52 52 52 52 52 52 52 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 49 52 52 52 52 52 52 52 52 52 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 60 60 60 60 60 60 60 60 60 63 63 63 63 63 63 63 63 63 66 66 66 66 66 66 68 68 68 68 70 70 70 70 70 70 73 73 73 73 73 73 73 73 73 76 76 76 76 76 76 76 76 6 19 30 6 19 30 6 19 30 7 8 9 7 8 9 7 8 9 16 20 21 16 20 21 16 20 21 28 31 32 28 31 32 28 31 32 10 11 12 10 11 12 10 11 12 13 15 16 13 15 16 13 15 16 14 14 14 17 18 19 17 18 19 17 18 19 5 20 21 5 20 21 5 20 21 22 23 24 22 23 24 22 23 24 25 27 28 25 27 28 25 27 28 26 26 26 29 30 44 29 30 44 29 30 44 5 31 32 5 31 32 5 31 32 39 45 46 39 45 46 39 45 46 33 34 35 33 34 35 33 34 35 36 38 39 36 38 39 36 38 39 37 37 37 40 44 52 40 44 52 40 44 52 41 42 43 41 42 43 41 42 43 28 45 46 28 45 46 28 45 46 49 53 54 49 53 54 49 53 54 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 39 53 54 39 53 54 39 53 54 55 59 60 55 59 60 55 59 60 56 57 58 56 57 58 56 57 58 61 62 63 61 62 63 61 62 63 64 65 66 64 65 66 64 65 66 67 68 67 68 67 68 69 70 69 70 71 72 73 71 72 73 74 75 76 74 75 76 74 75 76 77 78 79 77 78 79 77 78 61.0847 -57.6671 -177.8735 -178.3298 62.9184 -57.288 -57.7776 -176.5293 63.2643 138.5157 22.878 -100.0126 -100.6831 143.6791 20.7885 16.441 -99.1968 137.9127 59.4154 176.3075 -67.8984 -60.2966 56.5956 172.3896 -178.4441 -61.552 54.2421 68.3291 -176.2895 -59.5147 -170.7264 -55.345 61.4298 -53.7197 61.6617 178.4365 160.4305 -82.2641 38.2577 -77.0479 40.2576 160.7793 37.4969 154.8023 -84.6759 176.5196 59.0825 -60.9881 54.1597 -63.2775 176.6519 -61.5409 -178.978 60.9513 -179.5833 -62.352 58.9181 146.0621 -98.2828 21.5931 -94.0018 21.6533 141.5292 26.7375 142.3925 -97.7315 38.9632 -77.062 167.2523 -85.3008 158.6739 42.9882 158.313 42.2877 -73.398 -177.8021 65.0084 -56.5917 54.046 -63.1435 175.2564 -62.2682 -179.4577 58.9423 -68.3338 174.1372 54.5625 53.3964 -64.1325 176.2928 169.0892 51.5602 -68.0145 -174.2826 -56.9 63.6619 65.7022 -53.2926 -176.0389 -174.7912 66.214 -56.5323 -53.9892 -172.984 64.2696 54.6546 -60.6071 -176.2682 -61.9677 -177.2294 67.1095 179.1907 63.929 -51.7321 -177.84 67.3227 -53.748 -61.3222 -176.1595 62.7698 58.1458 -56.6915 -177.7622 -57.2444 59.7224 -178.3159 173.6286 -69.4046 52.557 58.7091 175.6759 -62.3624 68.5031 -174.8361 -54.7056 -54.0812 62.5796 -177.2899 -168.2205 -51.5597 68.5709 168.1282 52.5743 -69.6664 -68.021 54.6317 166.1098 172.3019 -65.0453 46.4328 50.5751 173.2279 -75.294 -175.2658 64.0635 -55.8959 65.54 -55.1307 -175.09 -45.2574 -165.9281 74.1125 -59.1682 56.9208 169.2596 61.2176 177.3066 -70.3546 177.9805 -65.9305 46.4083 -155.1119 -42.4013 79.0366 79.3245 -167.9649 -46.527 -39.6521 73.0585 -165.5036 74.8999 -44.3417 -163.624 -155.9397 84.8186 -34.4637 -45.7614 -165.0031 75.7146 129.2429 -112.6331 8.8109 -108.6778 9.4462 130.8902 10.2075 128.3315 -110.2246 19.6125 -92.6184 149.9963 -101.0458 146.7233 29.338 141.34 29.1091 -88.2762 -57.9648 61.4544 177.8302 -179.2962 -59.877 56.4988 63.2259 -177.3549 -60.9791 -177.6092 62.7836 -58.3677 63.026 -56.5812 -177.7325 -53.7894 -173.3966 65.4521 -51.1145 65.3496 -171.5943 -176.9355 -60.4713 62.5848 65.7299 -177.806 -54.7499 -68.245 49.6761 167.4518 169.5238 -72.5551 45.2206 54.7202 172.6414 -69.5829 -42.9914 138.7297 -168.1681 13.553 76.3702 -101.9087 -5.6786 179.5833 176.0467 1.3086 -148.7136 -31.2973 89.5248 36.5203 153.9366 -85.2413 -61.083 59.4644 179.3016 177.7425 -61.7101 58.1272 58.9138 179.4612 -60.7015 179.7012 59.7084 -60.3587 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31G(d,p) (6D, 7F) 79 79 79 1.00e+00 60 T 0.3368249 0.0258584 0.0254905 1 -1996.96989972 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111 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: 34 CalDSu exits because no D1Ps are significant. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. There are 240 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 240 vectors produced by pass 0 Test12= 8.53D-14 1.00D-09 XBig12= 2.12D+02 3.27D+00. Estimated number of processors is: 34 AX will form 3 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 43 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. 240 vectors produced by pass 1 Test12= 8.53D-14 1.00D-09 XBig12= 2.55D+01 1.17D+00. Estimated number of processors is: 34 CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. 238 vectors produced by pass 2 Test12= 8.53D-14 1.00D-09 XBig12= 2.27D-01 3.64D-02. Estimated number of processors is: 34 CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 44 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 53 ShMem 1 Linda. 237 vectors produced by pass 3 Test12= 8.53D-14 1.00D-09 XBig12= 7.97D-04 3.70D-03. Estimated number of processors is: 34 CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 45 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. 237 vectors produced by pass 4 Test12= 8.53D-14 1.00D-09 XBig12= 1.70D-06 1.85D-04. Estimated number of processors is: 34 CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. 139 vectors produced by pass 5 Test12= 8.53D-14 1.00D-09 XBig12= 1.99D-09 7.19D-06. Estimated number of processors is: 34 CoulSu: requested number of processors reduced to: 50 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 46 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 53 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 53 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 51 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 48 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 53 ShMem 1 Linda. 4 vectors produced by pass 6 Test12= 8.53D-14 1.00D-09 XBig12= 1.77D-12 1.75D-07. CalDSu: requested number of processors reduced to: 54 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 54 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 54 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 54 ShMem 1 Linda. 3 vectors produced by pass 7 Test12= 8.53D-14 1.00D-09 XBig12= 1.80D-15 4.53D-09. Estimated number of processors is: 34 CoulSu: requested number of processors reduced to: 52 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 49 ShMem 1 Linda. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 1338 with 240 vectors. Estimated number of processors is: 34 CoulSu: requested number of processors reduced to: 47 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 41 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 43 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 404.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.06873 1.07746 1.08251 1.08542 1.08569 1.09610 1.10972 1.11395 1.12558 1.14178 1.14829 1.15353 1.16615 1.17376 1.18002 1.18741 1.19648 1.20315 1.20821 1.21576 1.22506 1.22928 1.23663 1.24251 1.24660 1.25284 1.27641 1.29287 1.30438 1.30836 1.31197 1.31566 1.31848 1.32628 1.33660 1.37547 1.38284 1.39348 1.40723 1.41546 1.42565 1.43108 1.43900 1.45397 1.46113 1.46680 1.47844 1.48051 1.48757 1.50535 1.51069 1.52028 1.52679 1.53526 1.54523 1.55206 1.56654 1.56918 1.57788 1.58749 1.59840 1.60131 1.61029 1.61094 1.62132 1.63129 1.63632 1.65104 1.65660 1.66089 1.66978 1.67960 1.68120 1.68758 1.69565 1.69956 1.70896 1.71363 1.72021 1.72963 1.73599 1.73997 1.74711 1.75198 1.76309 1.77560 1.78441 1.78659 1.79738 1.79894 1.80888 1.81024 1.81958 1.82264 1.83000 1.83313 1.83688 1.83749 1.84144 1.84691 1.85275 1.85513 1.86119 1.86408 1.86564 1.86676 1.86798 1.86863 1.87730 1.88478 1.89187 1.89363 1.89836 1.90596 1.90602 1.91483 1.91785 1.92646 1.93080 1.93458 1.93529 1.93770 1.94608 1.95437 1.96218 1.96987 1.97282 1.97745 1.98262 1.98977 1.99620 2.00187 2.00512 2.01048 2.01439 2.01952 2.02497 2.02766 2.03873 2.04148 2.04485 2.04903 2.05398 2.06383 2.06739 2.07136 2.07715 2.08260 2.09190 2.09621 2.10251 2.10828 2.11024 2.11231 2.11698 2.12421 2.12620 2.12825 2.14080 2.14500 2.14712 2.15275 2.16010 2.16794 2.16911 2.17065 2.17969 2.18583 2.18810 2.19910 2.20487 2.20585 2.21446 2.22006 2.22829 2.23416 2.23575 2.23702 2.24885 2.25280 2.26567 2.27502 2.27730 2.28137 2.28683 2.28887 2.30071 2.30613 2.31659 2.31788 2.32091 2.32456 2.32600 2.34347 2.35013 2.35121 2.35956 2.36320 2.36741 2.37936 2.38214 2.38946 2.39310 2.40116 2.40506 2.40721 2.41425 2.42415 2.42579 2.43107 2.43664 2.44901 2.45591 2.46413 2.46922 2.47018 2.48041 2.48995 2.49797 2.49989 2.50941 2.52356 2.52757 2.53968 2.55215 2.55549 2.55800 2.57233 2.57715 2.58122 2.59359 2.60380 2.60877 2.61415 2.61891 2.62162 2.62859 2.63538 2.64121 2.64258 2.64845 2.65077 2.66653 2.67097 2.67420 2.68121 2.68574 2.68891 2.69452 2.70157 2.70571 2.70943 2.71977 2.72053 2.72887 2.73401 2.73976 2.74437 2.74906 2.75910 2.76284 2.77056 2.77323 2.78317 2.78543 2.78681 2.79955 2.80873 2.81209 2.81623 2.81822 2.82119 2.82800 2.82974 2.83107 2.83325 2.83845 2.84945 2.85013 2.85736 2.86038 2.87403 2.87991 2.88238 2.88656 2.89617 2.89832 2.90160 2.90508 2.91047 2.91791 2.92344 2.92881 2.93441 2.93624 2.94312 2.95013 2.96147 2.96728 2.97618 2.98403 2.99182 3.00080 3.01714 3.02446 3.02846 3.03300 3.04811 3.05915 3.08168 3.08433 3.11074 3.11830 3.12702 3.15474 3.18588 3.21677 3.23658 3.23938 3.24371 3.26982 3.27624 3.29217 3.31301 3.32334 3.33540 3.34399 3.35402 3.36495 3.36805 3.37551 3.38620 3.39180 3.40089 3.41369 3.42694 3.43150 3.43836 3.44729 3.47147 3.48146 3.48336 3.48466 3.49053 3.49659 3.50622 3.51515 3.51860 3.52174 3.52834 3.53124 3.54179 3.54916 3.55711 3.56063 3.56670 3.57463 3.57797 3.58750 3.60930 3.80945 3.88637 3.97546 3.98779 4.02055 4.03205 4.08025 4.14951 4.22234 4.25564 4.28412 4.32712 4.37657 4.42132 4.44896 4.46919 4.48704 4.50607 4.51654 4.53696 4.56652 4.57160 4.62413 4.64736 4.67076 4.68477 4.71934 4.74317 4.78075 4.85266 4.88093 4.89277 4.94766 4.99171 5.03780 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 73 74 75 76 77 78 79 C H H H C C H H C H H C O H H C H H C H C H H C O H H C H C H C H H C O H H C C H H H C H C H H C H H C H C C H H H H C H H C H H C O N H C H H C H H S O O O -0.334754 0.101788 0.102301 0.104197 0.053584 -0.197240 0.097161 0.095789 -0.195026 0.092881 0.097608 0.181555 -0.594574 0.319662 0.079944 -0.211513 0.094201 0.096882 -0.059880 0.093134 -0.188296 0.090750 0.096194 0.151795 -0.581814 0.323941 0.079169 -0.073339 0.080488 -0.059053 0.085669 -0.196900 0.095798 0.100590 0.159779 -0.582134 0.322993 0.075000 0.028515 -0.335402 0.108054 0.107554 0.106401 -0.080098 0.085343 -0.210340 0.090449 0.099483 -0.208093 0.100701 0.103562 -0.061089 0.070728 -0.064726 -0.335151 0.107128 0.110282 0.098551 0.085853 -0.175270 0.113974 0.095132 -0.267818 0.112523 0.134532 0.587243 -0.585077 -0.532386 0.286818 -0.047781 0.125940 0.133190 -0.376475 0.139425 0.135999 1.068509 -0.645132 -0.654527 -0.654852 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 9 12 13 16 19 21 24 25 28 30 32 35 36 39 40 44 46 49 52 54 55 60 63 66 67 68 70 73 76 77 78 79 C C C C C O C C C C O C C C C O C C C C C C C C C C C O N C C S O O O -0.026468 0.053584 -0.004291 -0.004537 0.261499 -0.274912 -0.020430 0.033253 -0.001353 0.230964 -0.257873 0.007149 0.026616 -0.000512 0.234779 -0.259141 0.028515 -0.013393 0.005244 -0.020408 -0.003830 0.009639 0.021127 -0.019189 0.033836 -0.020763 0.587243 -0.585077 -0.245567 0.211349 -0.101051 1.068509 -0.645132 -0.654527 -0.654852 -1.00000 465.089 4.057 388.397 1.073 -3.438 359.803 450.839 10.743 439.286 2.793 -0.605 425.653 -2.1379 -0.0020 -0.0002 0.0017 2.4334 6.9802 10.2935 15.0580 26.1787 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0602 14.7922 26.1498 33.1336 37.1669 45.4048 53.5637 61.4777 79.3672 81.1251 86.1711 96.1967 106.6850 116.3281 126.7126 138.6455 161.5766 162.1862 174.0127 179.1240 188.3058 193.8718 211.7142 221.9781 229.7134 241.7110 247.3784 255.0268 267.5205 272.5440 274.3856 277.9426 286.7268 296.4081 299.6378 303.9148 312.7006 322.3048 334.5289 342.6538 362.3018 366.8653 376.7952 394.0224 401.9245 421.7408 430.2368 446.9263 461.9384 465.5515 471.9661 480.4779 492.6364 501.8496 502.8314 512.8293 525.4291 541.2783 551.7850 567.4526 582.0967 595.6462 613.7222 648.4294 652.4575 690.7458 711.7251 737.2817 746.3849 772.3596 776.4853 780.7840 797.8903 813.5258 834.9026 842.6211 851.2762 858.1102 875.2649 883.0961 908.5872 911.1790 919.9588 925.1683 932.6409 945.8788 954.0722 958.0610 969.7852 971.3850 994.7911 1000.3546 1007.0486 1017.1128 1026.2699 1029.7182 1034.9510 1039.9907 1044.1014 1048.3994 1051.6633 1054.9717 1058.1840 1063.5549 1078.4960 1087.2791 1090.0315 1099.7243 1102.8762 1116.1537 1124.0614 1128.9860 1138.1233 1146.8565 1150.8265 1159.6257 1168.4197 1178.2969 1179.3047 1181.0453 1193.0787 1202.3067 1208.5714 1214.3594 1222.7979 1229.8098 1232.9665 1243.4334 1250.4004 1253.9576 1258.0370 1266.2565 1270.6106 1274.6023 1286.2039 1290.5648 1309.0184 1309.8480 1311.1437 1315.5267 1319.3546 1322.4301 1337.3824 1337.9830 1341.1581 1349.1578 1357.8822 1361.7886 1368.5238 1370.6929 1372.3478 1375.0303 1376.5027 1387.3573 1388.9856 1395.5394 1397.6420 1400.2359 1402.4485 1410.0317 1411.6261 1415.3432 1418.6852 1422.6024 1428.4539 1430.2149 1437.1074 1447.9311 1468.8434 1475.4411 1486.4454 1489.9781 1492.0837 1495.4584 1497.4190 1500.0240 1501.6603 1507.3424 1508.6000 1511.5143 1515.3567 1516.7312 1517.1473 1520.8545 1522.8449 1555.0811 1730.1557 2985.4614 2993.7917 3001.4996 3009.1368 3013.9089 3019.9947 3022.9847 3024.7599 3029.8791 3031.6310 3035.2584 3035.6221 3036.9333 3037.2875 3040.2080 3041.9286 3042.9136 3053.3376 3056.1839 3057.0883 3065.0236 3073.2392 3074.4242 3076.7133 3077.4389 3079.2392 3088.4747 3091.3413 3093.6683 3102.1232 3102.7481 3107.3457 3116.5133 3121.5042 3123.0354 3125.6831 3133.7795 3135.4120 3136.3279 3155.3368 3642.3909 3800.6113 3817.7461 3819.8435 6.8293 6.3236 6.2950 6.4884 7.7603 6.0448 4.8620 3.2523 4.4010 3.6923 3.5623 4.2201 3.6439 3.6813 4.3024 2.7185 2.6864 2.6300 4.1213 3.9438 2.0876 2.6276 3.7714 2.0485 1.1811 1.3963 1.8761 1.7670 1.3370 2.4803 1.6398 2.2522 1.7373 2.5447 1.7527 2.6263 2.8453 3.4134 3.2694 3.0888 3.2783 4.3633 2.7331 2.9474 2.5380 3.1503 2.6957 2.0201 2.6066 2.9205 2.0731 2.3645 2.4104 9.1818 2.7533 10.7647 3.3106 3.3927 3.2988 3.1084 6.2026 3.5824 2.7686 3.1330 3.2167 2.9447 2.3000 2.4763 3.5377 1.7241 2.9090 2.4114 1.7212 2.2102 2.1779 1.9541 2.2094 1.8158 2.0485 2.4601 2.2915 2.1936 2.4855 2.1585 2.1836 2.2305 1.4958 1.7614 1.9052 2.3887 2.4345 11.9467 1.9940 2.8982 2.2770 2.1436 2.7662 2.3660 1.8351 2.6144 2.4096 2.7497 2.3509 2.4148 2.3095 2.5950 2.4260 2.5592 2.1407 2.2936 2.5093 2.1710 2.1505 1.7624 1.7970 1.8798 1.8577 4.4705 2.3337 12.5571 1.4596 1.6484 1.3058 1.6613 1.6926 1.6040 1.6130 1.6561 1.6192 1.3616 1.3256 1.2287 1.3561 1.3614 1.3812 1.3580 1.3938 1.2733 1.2720 1.3416 1.3223 1.3152 1.1367 1.3670 1.3326 1.3556 1.3287 1.4598 1.3329 1.3285 1.3691 1.3279 1.4040 1.3844 1.3973 1.3762 1.4103 1.3820 1.5712 1.4071 1.4678 1.3323 1.3381 1.3090 1.2911 1.2651 1.4219 1.5297 1.0897 1.0932 1.0915 1.0829 1.1083 1.0788 1.0813 1.0768 1.0780 1.0672 1.0666 1.0619 1.0625 1.0533 1.0892 1.0546 1.0898 2.0034 8.3307 1.0832 1.0834 1.0808 1.0806 1.0806 1.0822 1.0804 1.0717 1.0673 1.0714 1.0632 1.0737 1.0531 1.0661 1.0635 1.0615 1.0694 1.0508 1.0472 1.0467 1.0597 1.1033 1.1005 1.1044 1.0587 1.1019 1.1039 1.0607 1.0952 1.1018 1.1024 1.0926 1.0996 1.1008 1.0924 1.1004 1.1052 1.0995 1.0986 1.1067 1.0785 1.0664 1.0661 1.0663 0.0004 0.0008 0.0025 0.0042 0.0063 0.0073 0.0082 0.0072 0.0163 0.0143 0.0156 0.0230 0.0244 0.0294 0.0407 0.0308 0.0413 0.0408 0.0735 0.0746 0.0436 0.0582 0.0996 0.0595 0.0367 0.0481 0.0676 0.0677 0.0564 0.1086 0.0727 0.1025 0.0842 0.1317 0.0927 0.1429 0.1639 0.2089 0.2156 0.2137 0.2535 0.3460 0.2286 0.2696 0.2416 0.3301 0.2940 0.2377 0.3277 0.3729 0.2721 0.3216 0.3447 1.3625 0.4102 1.6680 0.5385 0.5856 0.5918 0.5897 1.2383 0.7489 0.6144 0.7761 0.8068 0.8278 0.6864 0.7931 1.1612 0.6060 1.0334 0.8661 0.6456 0.8618 0.8945 0.8174 0.9433 0.7878 0.9246 1.1304 1.1146 1.0730 1.2393 1.0885 1.1191 1.1758 0.8022 0.9526 1.0557 1.3280 1.4195 7.0438 1.1915 1.7665 1.4130 1.3392 1.7457 1.5077 1.1787 1.6931 1.5702 1.8031 1.5510 1.6094 1.5827 1.8075 1.6983 1.8235 1.5341 1.6835 1.8680 1.6304 1.6412 1.3658 1.4022 1.4894 1.4943 3.6569 1.9123 10.3198 1.2241 1.4039 1.1238 1.4434 1.4911 1.4293 1.4448 1.5086 1.4916 1.2614 1.2361 1.1607 1.2900 1.3031 1.3463 1.3326 1.4072 1.2871 1.2884 1.3680 1.3562 1.3551 1.1978 1.4418 1.4122 1.4538 1.4434 1.5951 1.4708 1.4706 1.5192 1.4792 1.5674 1.5700 1.5883 1.5792 1.6231 1.5965 1.8208 1.6482 1.7232 1.5725 1.5868 1.5608 1.5521 1.5246 1.7302 1.8896 1.3852 1.4021 1.4209 1.4164 1.4538 1.4214 1.4285 1.4276 1.4323 1.4286 1.4302 1.4294 1.4375 1.4277 1.4771 1.4372 1.4891 2.8545 14.6928 5.6885 5.7211 5.7370 5.7652 5.7832 5.8153 5.8169 5.7773 5.7727 5.8019 5.7709 5.8296 5.7226 5.7948 5.7915 5.7870 5.8343 5.7722 5.7629 5.7633 5.8657 6.1397 6.1285 6.1594 5.9074 6.1559 6.2040 5.9724 6.1757 6.2471 6.2531 6.2156 6.2924 6.3193 6.2776 6.3340 6.3947 6.3682 6.3667 6.4919 8.4304 9.0759 9.1552 9.1665 2.7368 4.6141 1.2012 17.3736 1.1744 2.1094 1.3178 1.5466 2.0478 0.8442 0.5221 1.3364 2.3374 1.1078 4.9416 4.6560 4.1189 5.5550 5.5325 4.8773 3.8644 1.8703 29.2227 2.1298 1.6489 7.8199 5.9598 145.6328 119.4373 5.4372 67.6341 49.4925 40.3787 8.9828 102.9742 1.8687 15.9980 1.2910 12.2251 2.5276 4.9522 16.1710 0.2253 19.1657 4.3291 11.7529 1.8070 82.1088 7.4148 4.8920 43.6171 35.8928 11.6223 29.4761 2.2622 26.2931 4.9225 4.1258 1.5773 0.7209 74.6769 15.5588 3.3189 30.9971 2.9961 14.8886 1.0022 5.6882 14.7300 44.1725 9.2731 39.2777 2.6898 0.7063 3.6944 1.0089 0.4794 0.5452 7.7158 0.8684 17.1909 2.0569 2.4197 19.4092 10.8795 5.9710 1.6134 9.2296 14.4322 7.8728 2.5540 256.6525 29.1775 6.8024 1.5709 30.7097 6.2028 40.7446 13.5886 22.8057 10.4308 71.6721 93.1241 6.9589 25.2711 10.2024 9.3340 47.7153 56.3002 11.2437 2.8003 9.4455 1.4431 10.7739 5.1993 0.9875 9.9708 226.1075 103.4705 383.5822 10.2773 16.8036 30.3296 52.5187 31.2552 15.3922 19.7395 32.1860 76.9045 50.3499 32.6326 12.1518 34.0540 30.4312 44.6846 16.4600 6.7542 28.1368 7.6690 6.5194 19.3582 8.7353 11.2696 24.7426 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