Gaussian 16 GINC-O0537 RABBANI15 Checking optimization ES64L-G16RevA.03 8-Dec-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 93 93 C1[X(H2Mo7S24)] C1[X(H2Mo7S24)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.1400000000008 -4 13 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33/rA:33nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1568,-.0214,.0338;.9298,1.5586,1.7248;2.1478,3.0354,-1.5793;-2.0579,.0954,1.7103;-3.799,.1144,-1.6926;.8281,-1.6136,1.7475;1.8499,-3.2567,-1.5276;-1.0976,-1.7357,-1.5502;-1.9866,-3.1145,1.4786;1.6997,-.0404,-1.6771;3.6653,-.1878,1.6115;-.971,1.7924,-1.5641;-1.7408,3.3048,1.3554;2.5176,-1.4503,.0001;4.5511,-2.9945,.3857;4.6938,-1.7244,-1.2154;.2141,-3.0412,.0026;.5865,-5.1497,1.1002;-.5451,-5.3741,-.6346;-2.8966,-1.2403,-.0365;-5.0261,-1.8728,.8351;-4.5545,-3.0423,-.8183;-2.8243,1.4376,-.0701;-4.8768,2.2464,.8113;-4.3639,3.3325,-.8861;.4632,3.0324,-.0553;1.0366,5.0959,1.0109;.0045,5.4398,-.7649;2.5812,1.3078,.0557;4.5323,2.8111,.712;5.0569,1.2036,-.4707;-2.2148,4.2947,.5619;-2.5232,-4.105,.7256; g16 H 0 nprocshared=28 mem=110gb chk=01.chk #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventional 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=28,116=2/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 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 98 32 32 32 32 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 1 1 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 14 15 17 17 18 20 20 20 21 23 23 24 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 20 23 20 23 14 17 14 17 17 20 17 20 33 14 29 14 29 23 26 23 26 32 15 16 17 29 16 18 19 19 21 22 23 22 24 25 25 27 28 29 28 30 31 31 2.5568 2.5373 2.5381 2.5165 2.5247 2.5507 3.0324 3.0426 2.9995 3.0422 3.1174 3.0437 2.3576 2.3613 2.2717 2.4178 2.3535 2.3577 2.3221 2.3094 2.4361 2.3366 2.4582 2.2503 2.4158 2.4027 2.6509 2.5762 1.355 2.3388 2.3658 2.3468 2.415 2.4068 2.4231 2.587 2.6309 1.3544 2.5823 2.5076 2.7995 2.7594 2.0486 2.406 2.5347 2.0833 2.3864 2.5704 2.6791 2.0794 2.3756 2.5743 2.0794 2.3924 2.5514 2.7335 2.0825 2.5491 2.5332 2.0635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 17 17 20 23 23 17 17 17 20 23 23 23 26 1 1 1 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 7 7 7 8 8 8 8 9 9 9 14 14 1 1 1 1 4 4 4 4 4 5 5 5 8 8 8 8 9 9 9 21 22 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 9 9 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 20 23 26 29 26 26 29 20 20 33 33 26 26 32 32 7 11 16 7 10 11 15 16 29 10 11 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 8 18 19 9 14 18 19 14 18 19 18 19 5 9 21 22 5 8 9 21 22 8 21 22 9 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 11 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 81.5459 77.0669 98.0658 96.3474 85.6238 124.6334 130.9094 95.6746 82.7338 99.6239 98.1657 133.616 98.2688 97.0542 130.4752 98.206 99.6417 96.6265 131.6207 123.8234 85.4121 80.9797 88.3232 90.099 88.7058 136.3587 129.6652 79.3686 84.0276 130.7462 128.6968 80.8928 127.5614 137.5812 89.0084 88.9172 127.8697 106.6085 73.0114 125.6294 161.3875 108.8948 125.3858 72.7596 125.4202 96.4901 86.884 92.2674 93.7295 98.3192 88.894 93.3326 93.1401 96.5224 99.798 145.3139 102.0111 108.1942 83.2656 113.5118 160.4273 93.9298 84.3946 162.721 82.3712 81.6139 138.8754 109.8227 137.9867 91.2501 93.1781 80.4512 88.1231 135.0314 107.9369 125.2113 130.7204 95.6851 125.9405 100.99 85.4416 152.1198 151.586 112.0412 107.0084 79.586 98.8634 145.9708 90.5368 96.5337 87.631 85.5318 97.9956 148.3007 99.9721 134.3718 81.3866 82.2914 111.7813 140.2876 97.7367 87.6602 156.0982 151.7827 109.6791 108.5287 81.399 101.3812 148.5906 87.82 93.9193 86.6438 87.4796 147.5234 98.4402 100.254 84.6964 84.0691 136.4721 107.0726 135.5898 96.85 87.7123 155.2516 152.6549 109.9729 107.5982 81.8739 101.2164 148.5224 88.4706 95.2273 86.9396 85.0159 100.1302 147.7147 98.9315 136.5404 84.9342 83.9083 108.2011 136.3518 99.6703 85.3823 151.6266 153.7028 111.1367 105.51 79.962 98.9313 146.6574 91.2539 96.8979 86.8756 83.7426 149.4027 101.7282 99.2663 82.6749 84.3061 133.8397 109.9008 138.2361 98.3931 97.9329 161.4361 149.284 106.0666 108.5234 85.6616 95.9882 106.8961 146.585 81.0897 163.4525 134.1443 83.6782 93.6714 106.6314 92.3549 144.0817 100.8668 139.8766 81.7056 70.7114 127.7307 127.7557 88.6944 103.3812 140.7802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 2 4 6 14 20 1 7 5 5 3 2 4 6 14 20 1 7 5 5 3 1 1 1 1 1 14 17 20 23 26 1 1 1 1 1 14 17 20 23 26 8 10 12 23 29 15 9 9 13 13 8 10 12 23 29 15 9 9 13 13 4 2 2 8 12 7 1 1 1 1 4 2 2 8 12 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.1698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6117 173.4143 178.8048 177.9256 178.8936 186.4316 185.3969 184.5624 185.0526 184.9311 182.5366 178.2191 182.3717 179.5292 192.9878 170.2146 189.7822 168.6508 190.1272 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 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 2 2 2 4 4 4 8 8 8 12 12 12 20 20 20 26 26 26 1 1 1 1 7 7 7 7 11 11 11 11 16 16 16 16 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 20 20 20 20 23 23 23 23 26 26 26 26 29 29 29 29 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 26 26 26 26 5 5 5 5 9 9 9 9 21 21 21 21 22 22 22 22 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 26 26 26 26 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 17 17 17 17 20 20 20 20 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 20 20 20 20 20 20 17 17 17 17 17 17 20 20 20 20 20 20 33 33 33 33 33 33 17 17 17 17 17 17 33 33 33 33 33 33 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 32 32 32 32 32 32 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 8 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 12 12 12 12 12 13 13 13 13 13 27 27 27 27 27 28 28 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 10 14 14 14 14 14 14 14 14 14 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 26 20 14 14 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 16 7 11 16 7 11 16 7 11 16 7 11 16 7 11 16 29 23 17 29 5 13 24 25 5 13 24 25 5 13 24 25 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 6 7 9 14 18 19 4 5 9 21 22 23 1 6 8 14 18 19 1 6 8 14 18 19 1 4 8 21 22 23 1 4 8 21 22 23 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 177.0067 2.7038 -98.3148 103.0629 -71.2401 -172.2586 -0.3852 -174.6882 84.2933 -88.3459 97.3511 -3.6674 36.4297 -137.8733 121.1082 -139.4715 46.2255 -54.7931 -79.3512 -81.0448 -81.0674 -80.259 -6.1053 -174.6732 112.4914 -101.0403 179.2598 10.6919 -62.1435 84.3248 77.7788 -90.789 -163.6244 -17.1562 -96.5121 93.2733 31.437 157.7961 178.0866 7.872 -53.9643 72.3947 -0.8191 -171.0337 127.13 -106.5109 66.2582 -103.9564 -165.7927 -39.4336 135.0851 -35.1295 -96.9658 29.3933 133.4804 -36.7342 -98.5705 27.7886 -36.7947 152.9907 91.1544 -142.4865 -43.9225 145.8629 84.0266 -149.6143 104.5521 -85.2301 -13.9246 -158.0803 -176.8372 -6.6195 64.686 -79.4696 -68.0143 102.2035 173.509 29.3533 7.0068 177.2245 -111.47 104.3744 -132.3599 37.8579 109.1633 -34.9923 -134.0093 36.2085 107.514 -36.6417 42.8208 -146.9614 -75.656 140.1884 2.6065 -174.769 94.6757 -108.0555 172.8644 -4.5111 -95.0664 62.2024 -113.4192 69.2053 -21.35 135.9188 98.2114 -79.1641 -169.7194 -12.4506 176.6814 8.0306 -64.6468 80.0644 -105.5923 85.7569 13.0795 157.7907 -5.7517 -174.4025 112.9201 -102.3688 71.5959 -97.0549 -169.7323 -25.0212 -42.6155 148.7337 76.0563 -139.2326 134.1485 -34.5023 -107.1797 37.5314 134.369 -34.2818 -106.9593 37.7519 -178.9633 -9.0905 56.156 -76.2531 95.0791 -95.0481 -29.8016 -162.2107 -67.0104 102.8624 168.1089 35.6998 -0.4742 169.3986 -125.3549 102.236 41.3734 -148.7538 -83.5073 144.0836 35.8043 -154.3229 -89.0764 138.5145 -134.6581 35.2147 100.4612 -31.9479 -135.9304 33.9424 99.1888 -33.2202 -104.2213 78.4856 -9.0739 143.7509 179.3869 2.0938 -85.4658 67.3591 82.5251 -94.768 177.6724 -29.5027 -4.3971 178.3098 90.7503 -116.4249 136.3129 -40.9802 -128.5398 24.285 -41.0968 141.6101 54.0505 -153.1247 -62.906 -176.192 14.7661 -119.4489 80.4093 96.119 64.887 174.9261 -15.172 -91.1989 -98.7936 121.6774 39.9176 94.5385 -13.6823 83.1369 -164.7253 -114.3935 133.5319 -171.8472 79.9319 176.7511 -71.1111 -20.7792 -40.4964 -95.4402 13.7292 162.1749 112.4885 -88.5329 -132.5685 172.4877 -78.3429 70.1028 20.4164 179.395 -63.892 -174.3796 15.941 -120.4922 88.2449 98.9603 62.0335 174.3911 -15.7034 -79.7644 -98.54 117.7779 39.8774 94.106 -14.4975 84.9792 -163.7767 -114.0549 132.9589 -172.8125 78.584 178.0607 -70.6951 -20.9734 -38.8451 -92.5836 14.4301 166.9467 116.9298 -82.421 -132.1225 174.139 -78.8474 73.6693 23.6524 -175.6984 -5.4224 -96.9902 163.4953 110.8604 117.0003 25.4326 -74.082 -126.7169 -148.5642 119.868 20.3535 -32.2814 -99.817 168.6153 69.1007 16.4658 41.9452 -49.6225 -149.1371 158.228 -0.9611 -120.2753 -49.9342 115.8374 145.8752 112.3569 -6.9573 63.3838 -130.8447 -100.8069 -123.5025 117.1833 -172.4756 -6.704 23.3338 -163.8907 76.7951 147.1362 -47.0922 -17.0544 44.2348 -75.0794 -4.7383 161.0333 -168.9289 -1.0487 -94.5022 163.2672 113.5211 96.1642 2.7107 -99.5199 -149.266 -163.2959 103.2506 1.02 -48.7262 -114.4903 152.0562 49.8256 0.0794 8.6657 -110.8922 -35.4048 156.1176 119.0796 98.8698 -20.688 54.7993 -113.6783 -150.7162 -161.9439 78.4982 153.9856 -14.492 -51.53 -110.8014 129.6407 -154.8719 36.6505 -0.3875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 58 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00117 0.00176 0.00241 0.00321 0.00413 0.00532 0.00828 0.00877 0.01030 0.01068 0.01342 0.01501 0.01566 0.01632 0.01741 0.01908 0.02239 0.02552 0.02700 0.02748 0.03491 0.03638 0.03695 0.04081 0.04184 0.04481 0.04552 0.04778 0.05249 0.05384 0.05544 0.06019 0.06037 0.06276 0.06511 0.06650 0.06963 0.07394 0.07493 0.07665 0.07823 0.08014 0.08210 0.08318 0.08356 0.08547 0.08752 0.08879 0.09007 0.09161 0.09218 0.09551 0.09661 0.10040 0.10064 0.10194 0.10285 0.10409 0.10618 0.10698 0.10769 0.10892 0.11004 0.11107 0.11362 0.11533 0.11811 0.11962 0.12138 0.12256 0.12322 0.12617 0.12778 0.12842 0.13100 0.13399 0.13982 0.14034 0.14564 0.15263 0.15427 0.15918 0.17055 0.19160 0.21669 0.22335 0.22921 0.23234 0.25576 0.25672 0.26226 0.26858 -6.33089445e-06 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 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 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 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 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 4.74660 4.97910 4.74221 4.80414 4.64862 4.80754 5.41405 5.64253 6.06439 6.07767 5.66664 5.42159 4.50551 4.52722 4.39345 4.59083 4.57057 4.57025 4.49629 4.49525 4.52823 4.50333 4.59008 4.39148 4.47664 4.52238 4.89497 4.84418 2.56160 4.47157 4.47244 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3.08427 0.10062 1.34454 -1.35619 1.74862 -1.23503 0.00889 -2.69185 -1.53023 1.76931 3.01323 0.31249 -0.17258 3.12696 -1.91231 1.67014 0.60801 -2.37564 -1.13172 2.45073 -2.37226 0.92728 2.17120 -0.52954 -2.51197 0.78757 2.03148 -0.66925 -2.51702 0.78251 2.02643 -0.67430 -1.59298 1.40371 0.09608 2.99775 -2.97270 0.02399 -1.28363 1.61803 1.46165 -1.82484 -3.13246 -0.23080 0.12875 3.12544 1.81782 -1.56370 2.54840 -0.73809 -2.04572 0.85595 -0.57205 2.42464 1.11702 -2.26450 -1.39123 3.10652 0.05335 -2.26005 1.63314 1.51471 1.37574 3.04788 -0.05393 -1.74815 -1.57253 2.20596 0.91482 1.82700 -0.05131 1.78787 -2.52959 -1.69694 2.53374 -2.83726 1.56761 -2.87639 -0.91067 -0.07802 -0.82551 -1.74728 0.05081 2.58204 1.73758 -1.72406 -2.47754 2.88387 -1.60122 0.93001 0.08556 2.90710 -1.37908 -3.05114 0.05134 -2.20889 1.74254 1.56826 1.39275 -3.10739 -0.05088 -1.63481 -1.51436 2.26023 0.82744 1.74700 -0.04837 1.72077 -2.58049 -1.73584 2.47929 -2.88433 1.60348 -2.91056 -0.92864 -0.08399 -0.91445 -1.82374 0.04892 2.52953 1.69616 -1.78641 -2.53126 2.84263 -1.56789 0.91272 0.07934 2.87996 -0.04434 -1.96540 2.62793 1.76034 1.95271 0.03165 -1.65820 -2.52579 -2.61540 1.74672 0.05687 -0.81072 -1.75415 2.60797 0.91812 0.05053 0.77740 -1.14366 -2.83352 2.58208 -0.00118 -1.90613 -0.81032 2.03856 2.75162 1.90503 0.00009 1.09589 -2.33842 -1.62535 -2.04092 2.33731 -2.85007 -0.00119 0.71187 -2.75202 1.62622 2.72202 -0.71228 0.00078 0.80947 -1.09548 0.00033 2.84921 -2.72091 -0.00129 -1.87633 2.67403 1.80129 1.87895 0.00391 -1.72891 -2.60165 -2.67524 1.73290 0.00008 -0.87267 -1.80639 2.60175 0.86893 -0.00381 0.04634 -1.95105 -0.77538 2.61917 1.75637 1.96517 -0.03222 1.14344 -1.74519 -2.60799 -2.62622 1.65957 2.83524 -0.05340 -0.91620 -1.75701 2.52878 -2.57874 0.81581 -0.04699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000029 0.000870 0.000096 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.061650e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 14 15 17 17 18 20 20 20 21 23 23 24 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 20 23 20 23 14 17 14 17 17 20 17 20 33 14 29 14 29 23 26 23 26 32 15 16 17 29 16 18 19 19 21 22 23 22 24 25 25 27 28 29 28 30 31 31 2.5118 2.6348 2.5095 2.5422 2.4599 2.544 2.865 2.9859 3.2091 3.2162 2.9987 2.869 2.3842 2.3957 2.3249 2.4294 2.4186 2.4185 2.3793 2.3788 2.3962 2.3831 2.429 2.3239 2.3689 2.3931 2.5903 2.5634 1.3555 2.3663 2.3667 2.3877 2.3885 2.3942 2.3677 2.5659 2.5896 1.356 2.5743 2.5505 2.9954 2.8575 2.0444 2.5936 2.5283 2.0508 2.5554 2.4956 3.1667 2.0621 2.5547 2.4964 2.0622 2.5918 2.5257 2.9992 2.0514 2.5747 2.5481 2.0444 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 17 17 20 23 23 17 17 17 20 23 23 23 26 1 1 1 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 7 7 7 8 8 8 8 9 9 9 14 14 1 1 1 1 4 4 4 4 4 5 5 5 8 8 8 8 9 9 9 21 22 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 9 9 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 20 23 26 29 26 26 29 20 20 33 33 26 26 32 32 7 11 16 7 10 11 15 16 29 10 11 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 8 18 19 9 14 18 19 14 18 19 18 19 5 9 21 22 5 8 9 21 22 8 21 22 9 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 11 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 80.4916 80.799 104.3412 99.9868 92.0638 131.2709 128.1435 88.6575 80.5847 95.0483 94.8764 133.0096 89.1459 88.9609 132.8287 100.3591 104.4768 88.9076 128.1375 131.1081 92.0524 79.9624 78.472 92.3297 86.9646 128.2083 132.0049 79.9408 90.8928 127.3828 127.2834 90.7512 132.0246 128.4154 86.9231 92.1299 120.7062 121.2139 59.1643 118.22 177.2042 121.3264 118.068 59.0129 120.443 80.1071 72.9677 95.7016 94.2903 80.1815 73.003 94.1594 95.6489 98.5722 95.0371 148.192 97.8647 111.163 82.8963 108.4011 154.6624 94.7629 89.1341 164.0763 83.3008 86.2981 141.9408 105.498 140.3687 93.8165 92.525 81.3927 86.4827 133.8856 110.8289 125.9845 135.0928 97.1816 121.393 97.7299 94.6458 161.9093 149.693 101.2213 109.4733 78.9085 107.581 151.3929 91.0597 85.7807 91.0957 103.3288 92.7435 142.7096 95.8558 130.2533 79.739 82.5711 113.8339 142.7698 96.0704 90.0295 163.2813 146.5733 95.8869 105.0565 78.8956 109.9176 154.8932 88.9182 88.1448 95.3654 103.4441 145.0206 97.523 90.7019 83.0023 85.3757 127.9831 112.5936 142.6889 95.8983 90.1152 163.2881 146.587 95.9058 104.8737 79.0093 110.0293 154.9857 88.8393 88.2978 95.4297 103.314 90.5059 145.0902 97.5769 128.0969 82.9846 85.2788 112.7996 142.7952 97.6244 94.6656 161.9688 149.6329 101.1116 109.1676 78.9005 107.7888 151.6334 91.1017 85.7217 91.154 103.3627 142.8202 95.92 92.5992 79.8405 82.674 130.1698 113.8393 142.7979 98.724 94.9167 164.5592 148.0874 97.8265 111.091 82.9408 94.7386 108.4514 154.763 89.2063 164.046 141.9985 83.3949 86.2518 105.4587 92.5833 140.3984 93.7958 133.9031 81.2731 86.5306 121.4532 125.8595 97.1988 110.8711 135.0149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 2 4 6 14 20 1 7 5 5 3 2 4 6 14 20 1 7 5 5 1 1 1 1 1 14 17 20 23 26 1 1 1 1 1 14 17 20 23 8 10 12 23 29 15 9 9 13 13 8 10 12 23 29 15 9 9 13 4 2 2 8 12 7 1 1 1 1 4 2 2 8 12 7 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.5399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.8328 180.7858 179.2943 179.0529 181.8729 192.3757 186.0999 186.0135 192.29 178.1582 184.6079 184.7735 180.4604 180.3397 195.5063 188.913 168.9912 190.8098 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 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 2 2 2 4 4 4 8 8 8 12 12 12 20 20 20 26 26 26 1 1 1 1 7 7 7 7 11 11 11 11 16 16 16 16 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 20 20 20 20 23 23 23 23 26 26 26 26 29 29 29 29 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 26 26 26 26 5 5 5 5 9 9 9 9 21 21 21 21 22 22 22 22 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 26 26 26 26 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 17 17 17 17 20 20 20 20 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 20 20 20 20 20 20 17 17 17 17 17 17 20 20 20 20 20 20 33 33 33 33 33 33 17 17 17 17 17 17 33 33 33 33 33 33 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 32 32 32 32 32 32 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 8 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 12 12 12 12 12 13 13 13 13 13 27 27 27 27 27 28 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 10 14 14 14 14 14 14 14 14 14 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 26 20 14 14 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 16 7 11 16 7 11 16 7 11 16 7 11 16 7 11 16 29 23 17 29 5 13 24 25 5 13 24 25 5 13 24 25 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 6 7 9 14 18 19 4 5 9 21 22 23 1 6 8 14 18 19 1 6 8 14 18 19 1 4 8 21 22 23 1 4 8 21 22 23 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 170.4856 -1.2232 -92.6708 91.5807 -80.1281 -171.5757 -7.5325 -179.2413 89.311 -84.0833 104.2079 12.7602 32.7358 -138.973 129.5794 -145.9903 42.3009 -49.1467 -73.7995 -80.2658 -78.3091 -76.5603 -0.8233 168.3934 102.3047 -109.4663 -172.5967 -3.38 -69.4687 78.7603 95.3853 -95.398 -161.4867 -13.2577 -100.2418 70.8452 -0.0812 154.0664 -176.7742 -5.6872 -76.6136 77.534 9.8346 -179.0784 109.9953 -95.8571 87.6777 -101.2353 -172.1617 -18.0141 144.0913 -44.8217 -115.748 38.3996 143.9351 -44.9779 -115.9043 38.2433 135.8446 -53.0684 -123.9947 30.1529 -34.8832 136.2038 65.2774 -140.575 93.693 -75.2982 -10.2454 -156.9277 171.0823 2.0911 67.1439 -79.5383 -81.4543 109.5545 174.6073 27.9251 -6.5959 -175.5871 -110.5343 102.7834 -144.9972 46.0116 111.0644 -35.6179 -145.7776 45.2311 110.284 -36.3983 33.7681 -135.2231 -70.1703 143.1474 0.7466 172.4999 95.9586 -95.3882 -168.2668 3.4865 -73.0548 95.5984 -101.9842 69.7691 -6.7722 161.881 109.3915 -78.8552 -155.3965 13.2567 -171.3132 -2.1231 -67.4124 79.4575 -94.1252 75.0649 9.7756 156.6455 6.6704 175.8606 110.5713 -102.5589 81.6158 -109.194 -174.4833 -27.6135 -33.9021 135.2881 69.9988 -143.1314 145.6391 -45.1707 -110.46 36.4098 144.927 -45.8828 -111.1721 35.6977 176.7182 5.7688 77.043 -77.6975 100.1905 -70.7589 0.5154 -154.2252 -87.6735 101.3771 172.6514 17.9108 -9.8846 179.166 -109.5597 95.6997 34.8381 -136.1113 -64.8371 140.4224 -135.8974 53.1532 124.4275 -30.3131 -143.9206 45.13 116.4042 -38.3363 -144.2145 44.8361 116.1103 -38.6302 -91.2814 80.4204 5.5222 171.7518 -170.3295 1.3722 -73.526 92.7036 83.7434 -104.5549 -179.4531 -13.2235 7.3724 179.0741 104.1759 -89.5945 146.0093 -42.289 -117.1872 49.0424 -32.7829 138.9188 64.0206 -129.7498 -79.7138 177.9891 3.0522 -129.4929 93.5653 86.7788 78.8225 174.628 -3.0857 -100.1601 -90.1024 126.3896 52.4176 104.6824 -2.9357 102.4338 -144.9346 -97.228 145.1714 -162.5637 89.8181 -164.8123 -52.1808 -4.4742 -47.301 -100.1112 2.9074 147.9347 99.5524 -98.7835 -141.9594 165.2304 -91.7509 53.2763 4.8941 166.5582 -79.0177 -174.8202 2.9428 -126.5625 99.8229 89.8561 79.7923 -178.0411 -2.9165 -93.6718 -86.7664 129.4966 47.409 100.0982 -2.7722 98.5932 -147.8509 -99.4576 142.0534 -165.2574 91.8722 -166.7624 -53.2065 -4.8132 -52.3942 -104.4916 2.8039 144.9325 97.1822 -102.3567 -145.0295 162.8731 -89.8314 52.2972 4.5469 165.008 -2.541 -112.6001 150.5737 100.8672 111.8852 1.826 -95.0001 -144.7067 -149.8499 100.091 3.2648 -46.4417 -100.5089 149.432 52.6058 2.8993 44.5427 -65.5164 -162.3426 147.9509 -0.0694 -109.2184 -46.4324 116.7883 157.6497 109.1478 -0.0012 62.7848 -133.9945 -93.1331 -116.939 133.912 -163.302 -0.0813 40.7801 -157.678 93.173 155.959 -40.8203 0.0411 46.3762 -62.7729 0.0131 163.2339 -155.9047 -0.0699 -107.5011 153.2217 103.2099 107.662 0.2308 -99.0464 -149.0582 -153.276 99.2928 0.0156 -49.9962 -103.4899 149.0788 49.8016 -0.2102 2.6598 -111.7799 -44.4209 150.0801 100.643 112.6027 -1.837 65.5221 -99.9769 -149.4141 -150.4679 95.0925 162.4515 -3.0475 -52.4847 -100.6704 144.89 -147.751 46.75 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 32 33 S 3 1.00 1.3010701000e+01 1.9622572000e+00 4.4453796000e-01 1.9682158000e-02 1.3796524000e-01 4.7831935000e-01 S 1 1.00 1.2194962000e-01 1.0000000000e+00 P 1 1.00 8.0000000000e-01 1.0000000000e+00 2 3 4 5 6 7 8 9 10 11 12 13 15 16 18 19 21 22 24 25 27 28 30 31 S 5 1.00 9.1849303010e+03 1.3815105503e+03 3.1387147580e+02 8.8053870623e+01 2.7039914905e+01 -2.2294387756e-03 -1.6683029937e-02 -7.5262436116e-02 -1.9376827038e-01 -1.7718020803e-01 S 3 1.00 4.5648731303e+01 4.9664522326e+00 2.0116242047e+00 -1.0736062573e-01 6.5066293018e-01 5.9712155354e-01 S 1 1.00 3.5661077013e-01 1.0000000000e+00 S 1 1.00 1.3507221477e-01 1.0000000000e+00 P 5 1.00 2.6198233439e+02 6.1306894736e+01 1.9103729887e+01 6.6567720378e+00 2.3959635161e+00 -9.2729929822e-03 -6.6547669241e-02 -2.4828595903e-01 -4.8703847402e-01 -3.9337850312e-01 P 1 1.00 6.1776161679e-01 1.0000000000e+00 P 1 1.00 1.6993376871e-01 1.0000000000e+00 D 1 1.00 5.5000000000e-01 1.0000000000e+00 1 14 17 20 23 26 29 S 2 1.00 1.4000000000e+01 1.2500000000e+01 -2.2490043406e-01 3.3151248555e-01 S 1 1.00 4.0921501803e+00 1.0000000000e+00 S 1 1.00 9.7053602586e-01 1.0000000000e+00 S 1 1.00 4.4217620170e-01 1.0000000000e+00 S 1 1.00 9.2915024334e-02 1.0000000000e+00 S 1 1.00 3.5016314389e-02 1.0000000000e+00 P 4 1.00 8.8931117915e+00 5.4689112270e+00 1.3548473007e+00 6.5494867461e-01 6.9994449475e-02 -2.3547141883e-01 4.6315460007e-01 4.8820184710e-01 P 1 1.00 3.0428197472e-01 1.0000000000e+00 P 1 1.00 1.0000000000e-01 1.0000000000e+00 P 1 1.00 3.3000000000e-02 1.0000000000e+00 D 3 1.00 5.0044445497e+00 1.7736823324e+00 7.6950591696e-01 -2.1587364862e-02 2.0958680086e-01 4.3730880599e-01 D 1 1.00 3.1530878939e-01 1.0000000000e+00 D 1 1.00 1.1754374390e-01 1.0000000000e+00 F 1 1.00 1.1805100000e+00 1.0000000000e+00 F 1 1.00 3.3348000000e-01 1.0000000000e+00 G 1 1.00 6.4670000000e-01 1.0000000000e+00 1 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 2 16 No pseudopotential on this center. 3 16 No pseudopotential on this center. 4 16 No pseudopotential on this center. 5 16 No pseudopotential on this center. 6 16 No pseudopotential on this center. 7 16 No pseudopotential on this center. 8 16 No pseudopotential on this center. 9 16 No pseudopotential on this center. 10 16 No pseudopotential on this center. 11 16 No pseudopotential on this center. 12 16 No pseudopotential on this center. 13 16 No pseudopotential on this center. 14 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 15 16 No pseudopotential on this center. 16 16 No pseudopotential on this center. 17 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 18 16 No pseudopotential on this center. 19 16 No pseudopotential on this center. 20 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 21 16 No pseudopotential on this center. 22 16 No pseudopotential on this center. 23 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 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5.982777 8.493733 8.244567 5.324118 7.494747 7.722803 3.066779 5.043371 4.113222 0.000000 5.521782 4.022162 3.350180 5.996879 7.184922 7.195944 9.182735 7.570531 8.957292 6.181835 6.467688 4.701331 3.324998 7.297221 9.431579 8.725285 8.492588 10.933311 10.804094 7.701141 9.610143 10.116580 4.968757 6.014794 4.926844 2.591822 0.000000 5.332971 4.760392 3.467134 5.784000 5.903546 7.494827 8.988361 6.806848 8.745866 5.953967 7.351602 3.635798 3.378912 7.539701 9.935027 9.083307 8.241326 10.802066 10.289616 6.978807 8.781982 9.195134 4.017046 4.928001 3.333499 2.525721 2.051392 0.000000 2.868980 2.395704 2.429361 5.044904 6.741418 3.878682 4.999488 4.945278 6.616418 2.366714 2.388484 3.904575 5.071605 2.857471 4.841079 4.061053 5.104341 7.294390 7.538136 6.077885 8.559673 8.274649 5.284427 7.656140 6.935165 2.999245 4.690063 5.238534 0.000000 5.394485 4.033980 3.330460 7.250802 9.153115 5.948501 7.096009 7.507282 8.928530 4.649797 3.235407 6.118661 6.524306 4.838788 5.878280 4.971004 7.498459 9.426113 9.931899 8.589496 11.014781 10.832309 7.430870 9.548177 8.684610 4.596399 4.965818 6.183022 2.574705 0.000000 5.209113 4.824505 3.403711 7.566719 8.932590 5.886887 5.911652 6.764970 8.790922 3.590625 3.385416 5.874526 7.428499 4.059896 4.974401 3.495624 6.868010 8.722602 9.080398 8.347016 10.883069 10.322694 7.658643 10.025961 9.035356 5.128257 6.154269 6.819205 2.548097 2.044396 0.000000 5.115258 4.295911 5.131101 4.304640 5.212970 6.798344 9.127114 6.727598 7.466695 6.734108 7.429421 4.219463 1.356005 7.687909 10.070344 9.747511 7.760400 10.119809 9.738081 5.994034 7.312689 8.259480 2.987906 3.111871 2.712739 3.039051 3.041846 2.668617 5.894271 7.162611 8.072988 0.000000 5.105765 6.793693 9.125761 4.301168 5.213580 4.294661 5.129975 4.220591 1.355542 6.731099 7.426462 6.722759 7.468702 5.892114 7.158195 8.073833 3.040537 3.038461 2.666995 2.988072 3.114370 2.717350 5.992197 7.314122 8.260138 7.761302 10.121313 9.736444 7.685261 10.066309 9.743278 8.522874 0.000000 H2Mo7S24(4-,13) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33/rA:33nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0146,.1212,.0173;-1.5432,1.0732,1.7425;-3.1713,2.206,-1.3058;-.1606,-1.9504,1.636;-.3161,-3.811,-1.398;1.7002,.8068,1.7453;3.4902,1.6545,-1.3062;1.5291,-1.0366,-1.6646;3.0008,-2.0778,1.7852;.1558,1.8697,-1.7072;.3023,3.6459,1.6309;-1.6771,-.7714,-1.6601;-3.3051,-1.555,1.787;1.6392,2.4809,.032;3.3104,4.3385,.6512;2.1484,4.7681,-.9751;2.9836,-.1957,.0055;5.4734,-.1252,.7285;5.0465,-1.4042,-.8167;1.3576,-2.7927,-.0479;2.1515,-5.1364,.5899;3.2329,-4.2032,-.8974;-1.7986,-2.5345,-.0447;-2.9695,-4.7132,.5944;-3.8828,-3.6153,-.8932;-2.979,.2956,.0051;-5.4226,.7771,.7224;-5.2082,-.5575,-.8207;-1.2085,2.7164,.0316;-2.5476,4.8254,.6541;-1.3355,5.0532,-.9764;-4.4469,-2.0548,1.2529;4.0471,-2.7562,1.2537; 0.0451041 0.0450752 0.0253814 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 940 940 940 940 940 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 935 935 935 935 935 MxSgAt= 33 MxSgA2= 33. 1 42.0789 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 Mo S S S S S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S Mo S S H H 95 33 33 33 33 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 1 1 0.00000 0.00463 0.03096 0.00523 0.03647 0.01925 0.04440 0.02199 -0.00971 0.02706 0.09182 0.01817 -0.01204 0.00000 0.06246 0.06730 0.00000 0.04673 0.04008 0.00000 0.04493 0.06744 0.00000 0.04509 0.06733 0.00000 0.03840 0.03984 0.00000 0.06414 0.17222 0.00038 -0.00074 -0.00001 0.13246 0.88617 0.14976 1.04393 0.55109 1.27092 0.62941 -0.27804 0.77450 2.62814 0.52003 -0.34454 -0.00001 1.78778 1.92641 -0.00003 1.33742 1.14722 -0.00001 1.28607 1.93039 -0.00001 1.29068 1.92726 -0.00001 1.09925 1.14042 -0.00000 1.83574 4.92953 0.14270 -0.27388 -0.00000 0.04727 0.31621 0.05344 0.37250 0.19664 0.45349 0.22459 -0.09921 0.27636 0.93779 0.18556 -0.12294 -0.00000 0.63792 0.68739 -0.00001 0.47722 0.40936 -0.00000 0.45890 0.68881 -0.00000 0.46055 0.68770 -0.00000 0.39224 0.40693 -0.00000 0.65504 1.75898 0.05092 -0.09773 -0.00000 0.04419 0.29560 0.04995 0.34822 0.18382 0.42393 0.20995 -0.09274 0.25835 0.87665 0.17346 -0.11492 -0.00000 0.59634 0.64258 -0.00001 0.44611 0.38267 -0.00000 0.42899 0.64391 -0.00000 0.43053 0.64287 -0.00000 0.36667 0.38040 -0.00000 0.61234 1.64431 0.04760 -0.09136 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 -0.015745 0.029846 -0.252242 0.257867 0.656830 0.124336 -0.280261 -0.032162 -0.036209 0.271572 0.803635 -0.017744 -0.053628 0.006171 -0.261885 -0.306436 0.041276 0.527936 0.395974 0.069947 -0.178116 -0.238665 0.088810 -0.103175 -0.154224 0.007409 0.538965 0.517538 -0.009255 -0.562633 -0.811245 0.009878 0.010023 0.044791 -0.004120 0.189758 -0.222360 -0.509163 -0.055397 0.059387 -0.106239 -0.076050 -0.202776 -1.037542 -0.138860 -0.046804 0.022957 0.290493 0.319469 0.017405 -0.477778 -0.355779 -0.044442 0.137920 0.255275 -0.071606 0.119785 0.207459 0.030642 -0.422320 -0.410280 0.033925 0.164158 0.043242 0.006787 0.006224 -0.029046 -0.025726 0.062484 -0.035507 -0.147668 -0.068939 0.220874 0.138400 0.112259 -0.068796 0.233907 0.156604 0.100432 -0.029128 -0.028608 -0.013033 -0.058681 -0.050158 -0.040196 -0.025505 0.040195 -0.016610 -0.017204 -0.016610 -0.053235 -0.038051 -0.116645 -0.107258 -0.024670 0.398475 0.768003 -0.016665 -0.016247 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 -0.002821 0.202280 0.516222 -0.040339 -0.047627 -0.153641 -0.534852 0.106265 0.018751 0.002214 0.205222 -0.085407 -0.018015 0.015194 0.522328 0.624336 -0.062713 -0.259915 -0.211317 -0.054754 -0.449941 -0.563649 0.021416 0.492208 0.618802 0.051083 0.112980 0.081559 -0.004530 -0.156860 0.053333 -0.002455 0.002751 0.015242 0.053673 0.308320 -0.091227 -0.567025 0.032506 0.581345 0.130843 -0.024153 -0.146899 -1.431817 0.152945 -0.004110 -0.037615 0.481572 0.467912 -0.016371 -0.782975 -0.552249 -0.031253 0.447459 0.515626 -0.017359 0.479176 0.555783 -0.000284 -0.601987 -0.534241 -0.004612 0.249242 -0.079188 -0.001274 -0.002401 0.008573 0.091593 0.457896 -0.002167 0.018922 -0.101625 -0.560206 0.155084 0.047495 0.030168 -0.221345 -0.193023 -0.013350 -0.016773 0.824831 0.852869 -0.071662 0.170815 0.172421 -0.068763 -0.670786 -0.738798 0.055958 0.633679 0.676518 0.031226 -0.047833 -0.101055 0.011465 -0.867649 -1.265006 0.005205 -0.005218 -0.539 -0.1026 0.836 0.8421 -0.0441 0.5375 -0.0183 0.9938 0.1101 -0.0399 -0.0059 0.0458 1.395 0.205 -1.6 0.498 0.073 -0.571 0.465 0.068 -0.534 1 Mo 95 -0.6235 0.7536 -0.2079 -0.3953 -0.0745 0.9155 0.6745 0.6531 0.3444 -0.1967 -0.0564 0.2531 -8.066 -2.31 10.377 -2.878 -0.824 3.703 -2.691 -0.771 3.461 2 S 33 0.8383 -0.545 -0.0136 -0.2915 -0.4692 0.8336 0.4607 0.6949 0.5522 -0.5929 -0.3031 0.8959 -24.306 -12.425 36.731 -8.673 -4.434 13.107 -8.108 -4.145 12.252 3 S 33 0.0934 0.9941 0.0559 0.2653 -0.079 0.9609 0.9596 -0.0749 -0.2711 -0.2263 -0.0605 0.2868 -9.277 -2.481 11.758 -3.31 -0.885 4.196 -3.094 -0.828 3.922 4 S 33 0.0636 0.9969 0.0473 0.4555 -0.0712 0.8874 0.8879 -0.0349 -0.4586 -0.5113 -0.4403 0.9516 -20.963 -18.051 39.014 -7.48 -6.441 13.921 -6.992 -6.021 13.014 5 S 33 0.3174 0.7701 0.5533 -0.4915 -0.3654 0.7905 0.811 -0.5229 0.2625 -0.1917 -0.0422 0.2339 -7.861 -1.729 9.59 -2.805 -0.617 3.422 -2.622 -0.577 3.199 6 S 33 0.8726 0.3696 -0.3193 -0.0579 0.7275 0.6837 0.4849 -0.5781 0.6562 -0.7195 -0.4245 1.144 -29.499 -17.404 46.902 -10.526 -6.21 16.736 -9.84 -5.805 15.645 7 S 33 -0.36 0.8923 -0.2726 0.8173 0.1607 -0.5534 0.45 0.422 0.7871 -0.1965 -0.0999 0.2963 -8.056 -4.094 12.15 -2.874 -1.461 4.335 -2.687 -1.366 4.053 8 S 33 -0.3739 0.8942 -0.2462 0.9198 0.3916 0.0256 -0.1193 0.2168 0.9689 -0.097 -0.0289 0.1259 -3.975 -1.185 5.16 -1.419 -0.423 1.841 -1.326 -0.395 1.721 9 S 33 -0.0942 0.9505 -0.2961 0.3369 0.3103 0.8889 0.9368 -0.016 -0.3495 -0.2124 -0.1139 0.3263 -8.708 -4.672 13.38 -3.107 -1.667 4.774 -2.905 -1.558 4.463 10 S 33 0.1076 0.9545 0.2783 0.6308 -0.2819 0.723 0.7685 0.0977 -0.6324 -1.0789 -0.9291 2.008 -44.236 -38.092 82.327 -15.784 -13.592 29.376 -14.755 -12.706 27.461 11 S 33 0.0573 0.9041 0.4236 0.8955 0.141 -0.4222 0.4414 -0.4035 0.8015 -0.2347 -0.1033 0.338 -9.623 -4.235 13.858 -3.434 -1.511 4.945 -3.21 -1.413 4.623 12 S 33 0.7591 0.6472 0.0693 -0.6507 0.7572 0.056 -0.0162 -0.0876 0.996 -0.0694 -0.0323 0.1017 -2.844 -1.325 4.168 -1.015 -0.473 1.487 -0.949 -0.442 1.39 13 S 33 0.5156 0.0845 0.8526 -0.5916 0.755 0.2829 0.6198 0.6503 -0.4393 -0.0535 0.0048 0.0488 1.87 -0.167 -1.704 0.667 -0.059 -0.608 0.624 -0.056 -0.568 14 Mo 95 -0.2371 -0.5383 0.8087 0.8784 -0.4743 -0.0581 0.4149 0.6966 0.5853 -0.7188 -0.5758 1.2945 -29.468 -23.607 53.075 -10.515 -8.423 18.938 -9.83 -7.874 17.704 15 S 33 -0.4058 0.7089 -0.5769 0.8122 -0.0099 -0.5833 0.4192 0.7052 0.5718 -0.7319 -0.6501 1.382 -30.009 -26.653 56.662 -10.708 -9.51 20.218 -10.01 -8.89 18.9 16 S 33 0.3014 0.5559 0.7747 0.6835 0.4406 -0.582 -0.6649 0.7049 -0.2471 -0.1165 0.0148 0.1017 4.068 -0.517 -3.552 1.452 -0.184 -1.267 1.357 -0.172 -1.185 17 Mo 95 0.587 0.1365 0.798 0.0746 0.9723 -0.2213 0.8061 -0.1895 -0.5606 -0.5969 -0.5366 1.1335 -24.472 -22.0 46.473 -8.732 -7.85 16.583 -8.163 -7.339 15.502 18 S 33 -0.2586 0.7044 -0.661 0.5359 0.6739 0.5085 0.8037 -0.2228 -0.5518 -0.44 -0.3937 0.8337 -18.039 -16.143 34.182 -6.437 -5.76 12.197 -6.017 -5.385 11.402 19 S 33 0.3047 0.7334 0.6077 -0.1847 -0.5804 0.7931 0.9344 -0.3539 -0.0414 -0.1242 0.0321 0.0921 4.337 -1.121 -3.216 1.548 -0.4 -1.148 1.447 -0.374 -1.073 20 Mo 95 -0.1872 0.6017 0.7764 0.8732 0.464 -0.149 -0.4499 0.6501 -0.6123 -0.5876 -0.4935 1.0811 -24.09 -20.234 44.324 -8.596 -7.22 15.816 -8.036 -6.749 14.785 21 S 33 -0.6096 0.2353 0.757 0.6498 0.6953 0.3072 -0.454 0.6792 -0.5767 -0.6614 -0.598 1.2594 -27.118 -24.516 51.635 -9.677 -8.748 18.425 -9.046 -8.178 17.223 22 S 33 -0.1361 0.8379 -0.5286 0.0434 0.5381 0.8418 0.9897 0.0917 -0.1096 -0.1104 0.0177 0.0927 3.856 -0.617 -3.239 1.376 -0.22 -1.156 1.286 -0.206 -1.08 23 Mo 95 -0.2207 -0.559 0.7993 0.8373 -0.5288 -0.1386 0.5002 0.6387 0.5847 -0.592 -0.4934 1.0854 -24.273 -20.229 44.502 -8.661 -7.218 15.879 -8.097 -6.748 14.844 24 S 33 0.7418 -0.0061 -0.6706 -0.438 0.7528 -0.4914 0.5078 0.6582 0.5557 -0.6618 -0.5942 1.256 -27.133 -24.362 51.495 -9.682 -8.693 18.375 -9.051 -8.126 17.177 25 S 33 0.3901 -0.4968 0.7752 0.7157 -0.3661 -0.5948 0.5793 0.7869 0.2127 -0.0582 -0.0185 0.0767 2.033 0.646 -2.679 0.725 0.23 -0.956 0.678 0.215 -0.894 26 Mo 95 0.5068 -0.3321 0.7956 0.0962 0.9388 0.3306 0.8567 0.091 -0.5077 -0.4801 -0.4276 0.9077 -19.685 -17.531 37.216 -7.024 -6.255 13.28 -6.566 -5.848 12.414 27 S 33 0.2762 0.7344 0.62 -0.426 0.6718 -0.6059 0.8615 0.0968 -0.4984 -0.4649 -0.3709 0.8358 -19.062 -15.205 34.266 -6.802 -5.425 12.227 -6.358 -5.072 11.43 28 S 33 0.202 -0.165 0.9654 0.9726 0.1498 -0.1779 -0.1152 0.9748 0.1908 -0.0276 -0.0091 0.0367 0.964 0.318 -1.282 0.344 0.114 -0.457 0.322 0.106 -0.428 29 Mo 95 0.7573 -0.4028 -0.5141 0.6325 0.6482 0.4239 0.1625 -0.6462 0.7456 -0.6484 -0.5563 1.2047 -26.584 -22.809 49.394 -9.486 -8.139 17.625 -8.868 -7.608 16.476 30 S 33 0.0529 0.7963 0.6026 0.9979 -0.0648 -0.0019 -0.0376 -0.6014 0.798 -0.9105 -0.8146 1.7251 -37.331 -33.396 70.727 -13.321 -11.917 25.237 -12.452 -11.14 23.592 31 S 33 0.0269 -0.2045 0.9785 0.5688 0.8081 0.1533 0.8221 -0.5524 -0.1381 -0.0178 0.006 0.0117 -9.491 3.226 6.265 -3.387 1.151 2.235 -3.166 1.076 2.09 32 H 1 7.36493620e-02 -2.10823265e-01 4.53815145e-01 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 42 16 16 16 16 16 16 16 16 16 16 16 16 42 16 16 42 16 16 42 16 16 42 16 16 42 16 16 42 16 16 1 1 0.023493554 0.005926351 -0.005396811 -0.003219795 0.000611747 0.000204630 0.015285253 0.000482001 -0.010177711 0.003124845 -0.002022573 0.004079262 -0.009471282 -0.000363466 -0.021927144 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0.003033777 -0.000015846 0.000386866 0.003562728 0.042326017 0.010848259 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 42.0910 42.1033 42.1225 42.1288 42.1305 42.1270 42.1187 42.1214 42.1197 42.1195 42.1168 42.1162 42.1146 42.1156 42.1123 42.1091 42.1109 42.1153 42.1187 42.1198 42.1214 42.1220 42.1228 42.1212 42.1221 42.1221 42.1221 42.1221 42.1220 42.1221 42.1221 42.1219 42.1220 42.1218 42.1216 42.1219 42.1215 42.1213 42.1213 42.1212 42.1212 42.1209 42.1209 42.1210 42.1211 42.1207 42.1210 42.1210 42.1211 42.1210 42.1213 42.1212 42.1210 42.1215 42.1216 42.1213 open 1 1 1 -10034.0412783413 -10034.0413379625 -0.000059621147 -10034.0404503373 0.000887625210 -10034.0412821007 -0.000831763416 -10034.0412880586 -0.000005957918 -10034.0413434310 -0.000055372377 -10034.0413453331 -0.000001902150 -10034.0413465813 -0.000001248198 -10034.0413479830 -0.000001401637 -10034.0413480047 -0.000000021686 -10034.0413480952 -0.000000090557 -10034.0413481251 -0.000000029890 -10034.0413481304 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NGot= 14763950080 LenX= 14762059163 LenY= 14761130831 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 42.1215 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 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 Mo S S S S S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S Mo S S H H 95 33 33 33 33 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 1 1 -0.00000 0.00719 0.03391 0.01253 0.03725 0.00745 0.03398 0.01621 -0.01497 0.02556 0.04048 0.01630 -0.01504 -0.00000 0.05864 0.07042 0.00000 0.05962 0.06478 -0.00000 0.04734 0.05165 -0.00000 0.04725 0.05200 0.00000 0.05922 0.06468 -0.00000 0.05805 0.07017 0.00339 0.00338 0.00001 0.20591 0.97066 0.35859 1.06630 0.21317 0.97261 0.46385 -0.42839 0.73156 1.15866 0.46660 -0.43049 0.00000 1.67843 2.01573 -0.00000 1.70660 1.85414 0.00000 1.35512 1.47832 0.00000 1.35241 1.48850 -0.00000 1.69503 1.85119 0.00000 1.66168 2.00848 1.26369 1.25935 0.00000 0.07347 0.34635 0.12795 0.38048 0.07606 0.34705 0.16551 -0.15286 0.26104 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 13-A -10034.0413481 42.121521 0. 42.002245 6.416E-9 9.5E-5 -55.8209682,-45.3812378,101.202206,0.4357676,-2.4206913,0.4249877 C01 [X(H2Mo7S24)] -0.2274152 0.0008957 0.2630346 -0.000019378 0.000027162 -0.000000582 -0.000042585 -0.000014873 0.000083433 0.000001561 -0.000056436 -0.000037461 -0.000136322 0.000073967 -0.000042848 0.000188398 0.000053314 0.000099574 0.000019828 0.000000475 0.000022669 0.000014599 -0.000024015 0.000044744 0.000210888 -0.000076941 0.000065455 0.000074120 0.000046608 0.000178348 -0.000092131 0.000025464 -0.000095933 0.000071007 0.000025351 -0.000165014 0.000014355 -0.000083986 -0.000045436 0.000076275 0.000158763 -0.000134577 0.000110854 -0.000026704 -0.000065950 -0.000042600 0.000092042 0.000033207 -0.000137705 0.000028837 -0.000012670 -0.000297525 -0.000005860 -0.000234008 0.000049136 -0.000013480 0.000211444 0.000029374 0.000084284 -0.000101003 -0.000033806 0.000157124 0.000037240 -0.000065891 -0.000068259 -0.000013152 0.000032765 -0.000148160 0.000021751 0.000096337 -0.000063596 -0.000087651 -0.000167595 0.000008840 0.000012223 0.000035995 -0.000071453 0.000083224 0.000040367 -0.000182907 0.000066596 -0.000133189 0.000039916 0.000055730 0.000109840 0.000063127 -0.000036061 -0.000028876 0.000096184 -0.000004014 -0.000008360 0.000107467 0.000001654 0.000086531 -0.000171279 0.000044964 0.000004787 -0.000055133 0.000193646 -0.000061053 -0.000025841 -0.000179544 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33/rA:33nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1339,-.0108,-.0126;1.0091,1.5911,1.7128;2.0843,3.2596,-1.3346;-1.9509,.0779,1.5961;-3.8023,.1449,-1.4469;.8841,-1.6609,1.7229;1.8232,-3.4196,-1.3201;-.9489,-1.5784,-1.6959;-1.9413,-3.0857,1.7529;1.895,-.08,-1.7288;3.6602,-.141,1.6179;-.8236,1.6363,-1.6985;-1.6934,3.2369,1.7406;2.562,-1.5312,.0171;4.4876,-3.1185,.6491;4.8739,-1.9428,-.9782;-.0534,-2.9909,-.0181;.122,-5.4735,.7116;-1.1671,-5.1064,-.8405;-2.7184,-1.4796,-.0877;-5.0284,-2.3733,.5414;-4.042,-3.4166,-.9388;-2.5978,1.6848,-.0916;-4.8285,2.7612,.5345;-3.7643,3.7179,-.9505;.1779,2.9874,-.0319;.5492,5.4514,.6812;-.7675,5.1754,-.8675;2.6733,1.3241,.0103;4.7191,2.7553,.639;5.0071,1.5503,-.9872;-2.24,4.3546,1.2013;-2.571,-4.1618,1.221; Gaussian 16 GINC-O0537 RABBANI15 Checking optimization ES64L-G16RevA.03 93 C1[X(H2Mo7S24)] UM06L Gen/Auto Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/Gen/Auto 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 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33/rA:33nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1339,-.0108,-.0126;1.0091,1.5911,1.7128;2.0843,3.2596,-1.3346;-1.9509,.0779,1.5961;-3.8023,.1449,-1.4469;.8841,-1.6609,1.7229;1.8232,-3.4196,-1.3201;-.9489,-1.5784,-1.6959;-1.9413,-3.0857,1.7529;1.895,-.08,-1.7288;3.6602,-.141,1.6179;-.8236,1.6363,-1.6985;-1.6934,3.2369,1.7406;2.562,-1.5312,.0171;4.4876,-3.1185,.6491;4.8739,-1.9428,-.9782;-.0534,-2.9909,-.0181;.122,-5.4735,.7116;-1.1671,-5.1064,-.8405;-2.7184,-1.4796,-.0877;-5.0284,-2.3733,.5414;-4.042,-3.4166,-.9388;-2.5978,1.6848,-.0916;-4.8285,2.7612,.5345;-3.7643,3.7179,-.9505;.1779,2.9874,-.0319;.5492,5.4514,.6812;-.7675,5.1754,-.8675;2.6733,1.3241,.0103;4.7191,2.7553,.639;5.0071,1.5503,-.9872;-2.2399,4.3546,1.2013;-2.571,-4.1618,1.221; Checking optimization Redundant internal coordinates found in file. (old form). 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 98 32 32 32 32 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 1 1 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "01.chk" 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 14 15 17 17 18 20 20 20 21 23 23 24 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 20 23 20 23 14 17 14 17 17 20 17 20 33 14 29 14 29 23 26 23 26 32 15 16 17 29 16 18 19 19 21 22 23 22 24 25 25 27 28 29 28 30 31 31 2.5118 2.6348 2.5095 2.5422 2.4599 2.544 2.865 2.9859 3.2091 3.2162 2.9987 2.869 2.3842 2.3957 2.3249 2.4294 2.4186 2.4185 2.3793 2.3788 2.3962 2.3831 2.429 2.3239 2.3689 2.3931 2.5903 2.5634 1.3555 2.3663 2.3667 2.3877 2.3885 2.3942 2.3677 2.5659 2.5896 1.356 2.5743 2.5505 2.9954 2.8575 2.0444 2.5936 2.5283 2.0508 2.5554 2.4956 3.1667 2.0621 2.5547 2.4964 2.0622 2.5918 2.5257 2.9992 2.0514 2.5747 2.5481 2.0444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 17 17 20 23 23 17 17 17 20 23 23 23 26 1 1 1 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 7 7 7 8 8 8 8 9 9 9 14 14 1 1 1 1 4 4 4 4 4 5 5 5 8 8 8 8 9 9 9 21 22 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 9 9 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 20 23 26 29 26 26 29 20 20 33 33 26 26 32 32 7 11 16 7 10 11 15 16 29 10 11 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 8 18 19 9 14 18 19 14 18 19 18 19 5 9 21 22 5 8 9 21 22 8 21 22 9 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 11 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 80.4916 80.799 104.3412 99.9868 92.0638 131.2709 128.1435 88.6575 80.5847 95.0483 94.8764 133.0096 89.1459 88.9609 132.8287 100.3591 104.4768 88.9076 128.1375 131.1081 92.0524 79.9624 78.472 92.3297 86.9646 128.2083 132.0049 79.9408 90.8928 127.3828 127.2834 90.7512 132.0246 128.4154 86.9231 92.1299 120.7062 121.2139 59.1643 118.22 177.2042 121.3264 118.068 59.0129 120.443 80.1071 72.9677 95.7016 94.2903 80.1815 73.003 94.1594 95.6489 98.5722 95.0371 148.192 97.8647 111.163 82.8963 108.4011 154.6624 94.7629 89.1341 164.0763 83.3008 86.2981 141.9408 105.498 140.3687 93.8165 92.525 81.3927 86.4827 133.8856 110.8289 125.9845 135.0928 97.1816 121.393 97.7299 94.6458 161.9093 149.693 101.2213 109.4733 78.9085 107.581 151.3929 91.0597 85.7807 91.0957 103.3288 92.7435 142.7096 95.8558 130.2533 79.739 82.5711 113.8339 142.7698 96.0704 90.0295 163.2813 146.5733 95.8869 105.0565 78.8956 109.9176 154.8932 88.9182 88.1448 95.3654 103.4441 145.0206 97.523 90.7019 83.0023 85.3757 127.9831 112.5936 142.6889 95.8983 90.1152 163.2881 146.587 95.9058 104.8737 79.0093 110.0293 154.9857 88.8393 88.2978 95.4297 103.314 90.5059 145.0902 97.5769 128.0969 82.9846 85.2788 112.7996 142.7952 97.6244 94.6656 161.9688 149.6329 101.1116 109.1676 78.9005 107.7888 151.6334 91.1017 85.7217 91.154 103.3627 142.8202 95.92 92.5992 79.8405 82.674 130.1698 113.8393 142.7979 98.724 94.9167 164.5592 148.0874 97.8265 111.091 82.9408 94.7386 108.4514 154.763 89.2063 164.046 141.9985 83.3949 86.2518 105.4587 92.5833 140.3984 93.7958 133.9031 81.2731 86.5306 121.4532 125.8595 97.1988 110.8711 135.0149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 2 4 6 14 20 1 7 5 5 3 2 4 6 14 20 1 7 5 5 3 1 1 1 1 1 14 17 20 23 26 1 1 1 1 1 14 17 20 23 26 8 10 12 23 29 15 9 9 13 13 8 10 12 23 29 15 9 9 13 13 4 2 2 8 12 7 1 1 1 1 4 2 2 8 12 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.5399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.8328 180.7858 179.2943 179.0529 181.8729 192.3757 186.0999 186.0135 192.29 178.1582 184.6079 184.7735 180.4604 180.3397 195.5063 188.913 168.9912 190.8098 170.9494 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 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 2 2 2 4 4 4 8 8 8 12 12 12 20 20 20 26 26 26 1 1 1 1 7 7 7 7 11 11 11 11 16 16 16 16 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 20 20 20 20 23 23 23 23 26 26 26 26 29 29 29 29 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 26 26 26 26 5 5 5 5 9 9 9 9 21 21 21 21 22 22 22 22 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 26 26 26 26 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 17 17 17 17 20 20 20 20 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 20 20 20 20 20 20 17 17 17 17 17 17 20 20 20 20 20 20 33 33 33 33 33 33 17 17 17 17 17 17 33 33 33 33 33 33 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 32 32 32 32 32 32 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 8 8 8 8 9 9 9 9 21 21 21 21 22 22 22 22 12 12 12 12 12 13 13 13 13 13 27 27 27 27 27 28 28 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 10 14 14 14 14 14 14 14 14 14 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 26 20 14 14 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 16 7 11 16 7 11 16 7 11 16 7 11 16 7 11 16 29 23 17 29 5 13 24 25 5 13 24 25 5 13 24 25 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 6 7 9 14 18 19 4 5 9 21 22 23 1 6 8 14 18 19 1 6 8 14 18 19 1 4 8 21 22 23 1 4 8 21 22 23 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 8 9 18 19 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 170.4856 -1.2232 -92.6708 91.5807 -80.1281 -171.5757 -7.5325 -179.2413 89.311 -84.0833 104.2079 12.7602 32.7358 -138.973 129.5794 -145.9903 42.3009 -49.1467 -73.7995 -80.2658 -78.3091 -76.5603 -0.8233 168.3934 102.3047 -109.4663 -172.5967 -3.38 -69.4687 78.7603 95.3853 -95.398 -161.4867 -13.2577 -100.2418 70.8452 -0.0812 154.0664 -176.7742 -5.6872 -76.6136 77.534 9.8346 -179.0784 109.9953 -95.8571 87.6777 -101.2353 -172.1617 -18.0141 144.0913 -44.8217 -115.748 38.3996 143.9351 -44.9779 -115.9043 38.2433 135.8446 -53.0684 -123.9947 30.1529 -34.8832 136.2038 65.2774 -140.575 93.693 -75.2982 -10.2454 -156.9277 171.0823 2.0911 67.1439 -79.5383 -81.4543 109.5545 174.6073 27.9251 -6.5959 -175.5871 -110.5343 102.7834 -144.9972 46.0116 111.0644 -35.6179 -145.7776 45.2311 110.284 -36.3983 33.7681 -135.2231 -70.1703 143.1474 0.7466 172.4999 95.9586 -95.3882 -168.2668 3.4865 -73.0548 95.5984 -101.9842 69.7691 -6.7722 161.881 109.3915 -78.8552 -155.3965 13.2567 -171.3132 -2.1231 -67.4124 79.4575 -94.1252 75.0649 9.7756 156.6455 6.6704 175.8606 110.5713 -102.5589 81.6158 -109.194 -174.4833 -27.6135 -33.9021 135.2881 69.9988 -143.1314 145.6391 -45.1707 -110.46 36.4098 144.927 -45.8828 -111.1721 35.6977 176.7182 5.7688 77.043 -77.6975 100.1905 -70.7589 0.5154 -154.2252 -87.6735 101.3771 172.6514 17.9108 -9.8846 179.166 -109.5597 95.6997 34.8381 -136.1113 -64.8371 140.4224 -135.8974 53.1532 124.4275 -30.3131 -143.9206 45.13 116.4042 -38.3363 -144.2145 44.8361 116.1103 -38.6302 -91.2814 80.4204 5.5222 171.7518 -170.3295 1.3722 -73.526 92.7036 83.7434 -104.5549 -179.4531 -13.2235 7.3724 179.0741 104.1759 -89.5945 146.0093 -42.289 -117.1872 49.0424 -32.7829 138.9188 64.0206 -129.7498 -79.7138 177.9891 3.0522 -129.4929 93.5653 86.7788 78.8225 174.628 -3.0857 -100.1601 -90.1024 126.3896 52.4176 104.6824 -2.9357 102.4338 -144.9346 -97.228 145.1714 -162.5637 89.8181 -164.8123 -52.1808 -4.4742 -47.301 -100.1112 2.9074 147.9347 99.5524 -98.7835 -141.9594 165.2304 -91.7509 53.2763 4.8941 166.5582 -79.0177 -174.8202 2.9428 -126.5625 99.8229 89.8561 79.7923 -178.0411 -2.9165 -93.6718 -86.7664 129.4966 47.409 100.0982 -2.7722 98.5932 -147.8509 -99.4576 142.0534 -165.2574 91.8722 -166.7624 -53.2065 -4.8132 -52.3942 -104.4916 2.8039 144.9325 97.1822 -102.3567 -145.0295 162.8731 -89.8314 52.2972 4.5469 165.008 -2.541 -112.6001 150.5737 100.8672 111.8852 1.826 -95.0001 -144.7067 -149.8499 100.091 3.2648 -46.4417 -100.5089 149.432 52.6058 2.8993 44.5427 -65.5164 -162.3426 147.9509 -0.0694 -109.2184 -46.4324 116.7883 157.6497 109.1478 -0.0012 62.7848 -133.9945 -93.1331 -116.939 133.912 -163.302 -0.0813 40.7801 -157.678 93.173 155.959 -40.8203 0.0411 46.3762 -62.7729 0.0131 163.2339 -155.9047 -0.0699 -107.5011 153.2217 103.2099 107.662 0.2308 -99.0464 -149.0582 -153.276 99.2928 0.0156 -49.9962 -103.4899 149.0788 49.8016 -0.2102 2.6598 -111.7799 -44.4209 150.0801 100.643 112.6027 -1.837 65.5221 -99.9769 -149.4141 -150.4679 95.0925 162.4515 -3.0475 -52.4847 -100.6704 144.89 -147.751 46.75 -2.6872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 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. 0.00011 0.00055 0.00091 0.00107 0.00174 0.00190 0.00203 0.00249 0.00259 0.00306 0.00333 0.00447 0.00475 0.00544 0.00609 0.00646 0.00800 0.00827 0.00839 0.00882 0.00966 0.01028 0.01043 0.01183 0.01186 0.01247 0.01376 0.01413 0.01478 0.01513 0.01697 0.01798 0.01935 0.02207 0.02305 0.02372 0.02410 0.02538 0.02567 0.02823 0.02932 0.03145 0.03475 0.03644 0.03790 0.03876 0.03975 0.04183 0.04353 0.04427 0.04521 0.04700 0.04760 0.04883 0.05090 0.05137 0.05189 0.05213 0.05359 0.05524 0.05658 0.05755 0.05910 0.06099 0.06339 0.06414 0.06443 0.06643 0.06933 0.06952 0.07275 0.07299 0.07494 0.07574 0.07642 0.07842 0.07950 0.08162 0.08193 0.08369 0.08457 0.08777 0.09574 0.09725 0.10200 0.12908 0.12991 0.13344 0.13881 0.13994 0.14436 0.25452 0.25672 Angle between quadratic step and forces= 65.92 degrees. 1 2 3 0.00285508 0.00000958 0.00000000 0.00001485 0.00000483 0.00000483 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 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 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 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 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 4.74660 4.97910 4.74221 4.80414 4.64862 4.80754 5.41405 5.64253 6.06439 6.07767 5.66664 5.42159 4.50551 4.52722 4.39345 4.59083 4.57057 4.57025 4.49629 4.49525 4.52823 4.50333 4.59008 4.39148 4.47664 4.52238 4.89497 4.84418 2.56160 4.47157 4.47244 4.51211 4.51358 4.52446 4.47437 4.84894 4.89355 2.56248 4.86464 4.81966 5.66040 5.39984 3.86334 4.90125 4.77773 3.87543 4.82908 4.71608 5.98419 3.89687 4.82769 4.71752 3.89700 4.89783 4.77292 5.66775 3.87657 4.86549 4.81521 3.86335 1.40484 1.41021 1.82110 1.74510 1.60682 2.29111 2.23653 1.54737 1.40647 1.65891 1.65591 2.32146 1.55589 1.55266 2.31830 1.75160 1.82346 1.55173 2.23642 2.28827 1.60662 1.39561 1.36960 1.61146 1.51782 2.23766 2.30392 1.39523 1.58638 2.22325 2.22152 1.58391 2.30426 2.24127 1.51709 1.60797 2.10672 2.11558 1.03261 2.06333 3.09280 2.11754 2.06068 1.02997 2.10213 1.39813 1.27353 1.67031 1.64568 1.39943 1.27414 1.64339 1.66939 1.72041 1.65871 2.58644 1.70806 1.94016 1.44681 1.89196 2.69937 1.65392 1.55568 2.86367 1.45387 1.50619 2.47733 1.84129 2.44990 1.63741 1.61487 1.42057 1.50941 2.33674 1.93433 2.19884 2.35781 1.69614 2.11871 1.70571 1.65188 2.82585 2.61264 1.76664 1.91067 1.37721 1.87764 2.64230 1.58929 1.49716 1.58992 1.80343 1.61868 2.49075 1.67300 2.27335 1.39171 1.44114 1.98678 2.49180 1.67674 1.57131 2.84980 2.55819 1.67354 1.83358 1.37699 1.91842 2.70340 1.55191 1.53842 1.66444 1.80544 2.53109 1.70210 1.58305 1.44866 1.49009 2.23373 1.96513 2.49039 1.67374 1.57281 2.84991 2.55843 1.67387 1.83039 1.37897 1.92037 2.70501 1.55054 1.54109 1.66556 1.80317 1.57963 2.53230 1.70304 2.23571 1.44836 1.48840 1.96872 2.49225 1.70387 1.65223 2.82689 2.61159 1.76473 1.90533 1.37707 1.88127 2.64650 1.59002 1.49613 1.59094 1.80402 2.49268 1.67412 1.61616 1.39348 1.44293 2.27189 1.98687 2.49229 1.72306 1.65661 2.87210 2.58461 1.70739 1.93890 1.44759 1.65350 1.89283 2.70112 1.55694 2.86314 2.47834 1.45552 1.50538 1.84060 1.61588 2.45041 1.63704 2.33705 1.41848 1.51024 2.11976 2.19666 1.69644 1.93507 2.35645 3.06375 3.22594 3.15531 3.12928 3.12506 3.17428 3.35759 3.24806 3.24655 3.35609 3.10945 3.22202 3.22491 3.14963 3.14752 3.41223 3.29715 2.94945 3.33026 2.98363 2.97554 -0.02135 -1.61741 1.59839 -1.39850 -2.99456 -0.13147 -3.12835 1.55877 -1.46753 1.81877 0.22271 0.57135 -2.42554 2.26159 -2.54801 0.73829 -0.85777 -1.28805 -1.40090 -1.36675 -1.33623 -0.01437 2.93902 1.78555 -1.91055 -3.01238 -0.05899 -1.21246 1.37463 1.66479 -1.66501 -2.81847 -0.23139 -1.74955 1.23648 -0.00142 2.68897 -3.08529 -0.09926 -1.33716 1.35322 0.17165 -3.12551 1.91978 -1.67302 1.53026 -1.76689 -3.00479 -0.31441 2.51487 -0.78229 -2.02018 0.67020 2.51214 -0.78501 -2.02291 0.66747 2.37094 -0.92622 -2.16412 0.52627 -0.60883 2.37721 1.13931 -2.45350 1.63525 -1.31420 -0.17882 -2.73890 2.98595 0.03650 1.17188 -1.38821 -1.42165 1.91209 3.04747 0.48738 -0.11512 -3.06457 -1.92919 1.79391 -2.53068 0.80305 1.93844 -0.62165 -2.54430 0.78943 1.92482 -0.63527 0.58936 -2.36009 -1.22470 2.49839 0.01303 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1.70545 1.65165 2.82175 2.61633 1.76538 1.90921 1.37900 1.87426 2.64124 1.58851 1.49846 1.58834 1.80333 1.61600 2.49571 1.67735 2.27493 1.39080 1.44189 1.98574 2.48913 1.67512 1.57249 2.85503 2.55322 1.67276 1.83372 1.37632 1.92359 2.70650 1.55240 1.53959 1.66763 1.80583 2.52574 1.69721 1.58326 1.44835 1.48916 2.23251 1.96976 2.49438 1.67403 1.57168 2.84765 2.56043 1.67380 1.83250 1.37834 1.91654 2.70095 1.54927 1.54103 1.66648 1.80380 1.57986 2.53406 1.70531 2.23534 1.44892 1.48759 1.96631 2.49217 1.70516 1.65190 2.82600 2.61243 1.76600 1.90723 1.37633 1.87948 2.64499 1.58932 1.49721 1.58929 1.80499 2.49243 1.67419 1.61683 1.39153 1.44340 2.27204 1.98707 2.49092 1.72254 1.65756 2.87230 2.58455 1.70834 1.93866 1.44756 1.65298 1.89325 2.70076 1.55657 2.86313 2.47799 1.45483 1.50701 1.84066 1.61519 2.45021 1.63725 2.33745 1.41893 1.50789 2.11908 2.19730 1.69500 1.93529 2.35875 3.06488 3.22822 3.15669 3.12810 3.12520 3.17587 3.35710 3.24761 3.24571 3.35706 3.11241 3.22158 3.22404 3.14976 3.14937 3.41030 3.29632 2.94798 3.33012 2.98391 2.97247 -0.02300 -1.61860 1.59365 -1.40182 -2.99743 -0.13331 -3.12878 1.55879 -1.46825 1.81947 0.22386 0.56768 -2.42779 2.25979 -2.55012 0.73759 -0.85801 -1.28848 -1.39905 -1.36834 -1.33585 -0.01781 2.93573 1.77916 -1.91659 -3.01445 -0.06091 -1.21747 1.36996 1.66226 -1.66739 -2.82395 -0.23652 -1.74850 1.23836 0.00030 2.69149 -3.08528 -0.09842 -1.33648 1.35470 0.17305 -3.12328 1.92184 -1.67015 1.53045 -1.76587 -3.00394 -0.31275 2.51420 -0.78213 -2.02019 0.67100 2.51294 -0.78339 -2.02145 0.66974 2.38698 -0.90934 -2.14741 0.54378 -0.60798 2.37888 1.14082 -2.45118 1.63720 -1.31078 -0.18046 -2.73668 2.98644 0.03846 1.16879 -1.38744 -1.42195 1.91326 3.04358 0.48736 -0.11614 -3.06412 -1.93380 1.79317 -2.52946 0.80574 1.93606 -0.62016 -2.54558 0.78962 1.91995 -0.63627 0.58905 -2.35893 -1.22861 2.49836 0.01308 3.01166 1.67153 -1.66706 -2.93537 0.06320 -1.27693 1.66767 -1.78447 1.21410 -0.12603 2.81857 1.90946 -1.37515 -2.71529 0.22932 -2.99038 -0.03732 -1.17829 1.38286 -1.64306 1.31001 0.16904 2.73019 0.11482 3.06788 1.92691 -1.79512 1.42187 -1.90825 -3.04922 -0.48806 -0.59346 2.35961 1.21864 -2.50339 2.54105 -0.78907 -1.93004 0.63111 2.52764 -0.80248 -1.94345 0.61770 3.08605 0.10214 1.33934 -1.35489 1.74905 -1.23486 0.00234 -2.69189 -1.52783 1.77145 3.00865 0.31442 -0.17224 3.12704 -1.91894 1.67002 0.60838 -2.37553 -1.13832 2.45063 -2.38621 0.91306 2.15027 -0.54396 -2.50999 0.78928 2.02648 -0.66774 -2.51566 0.78361 2.02082 -0.67341 -1.59366 1.40379 0.09147 2.99487 -2.97324 0.02420 -1.28812 1.61528 1.46415 -1.82159 -3.13391 -0.23051 0.12989 3.12733 1.81501 -1.56477 2.54895 -0.73679 -2.04911 0.85429 -0.57150 2.42595 1.11363 -2.26616 -1.39355 3.10599 0.05260 -2.26143 1.63193 1.51566 1.37579 3.04723 -0.05320 -1.74525 -1.56988 2.20544 0.91454 1.82653 -0.05060 1.78538 -2.53389 -1.70099 2.53035 -2.84084 1.56522 -2.88199 -0.91808 -0.08517 -0.82638 -1.74786 0.05011 2.57575 1.73162 -1.72484 -2.47744 2.88427 -1.60095 0.92469 0.08056 2.90729 -1.37899 -3.05065 0.05140 -2.20871 1.74495 1.56808 1.39246 -3.10631 -0.05096 -1.63289 -1.51499 2.26076 0.82758 1.74896 -0.04844 1.72143 -2.58257 -1.73803 2.48243 -2.87937 1.60642 -2.90690 -0.92772 -0.08317 -0.91519 -1.82538 0.04898 2.52904 1.69627 -1.78832 -2.53406 2.83895 -1.56988 0.91018 0.07740 2.87600 -0.04292 -1.96179 2.63282 1.76463 1.95451 0.03564 -1.65293 -2.52112 -2.61411 1.75020 0.06163 -0.80656 -1.75078 2.61354 0.92497 0.05678 0.77924 -1.13963 -2.82820 2.58680 -0.00068 -1.90640 -0.81033 2.03928 2.75059 1.90463 -0.00109 1.09498 -2.33860 -1.62729 -2.04156 2.33590 -2.85122 -0.00161 0.70970 -2.75334 1.62413 2.72020 -0.71338 -0.00207 0.80889 -1.09683 -0.00076 2.84885 -2.72303 0.00117 -1.87478 2.67720 1.80786 1.88180 0.00584 -1.72536 -2.59470 -2.66956 1.73767 0.00647 -0.86287 -1.79719 2.61004 0.87884 0.00950 0.04489 -1.95200 -0.77662 2.61722 1.75503 1.96573 -0.03116 1.14422 -1.74513 -2.60732 -2.62822 1.65808 2.83345 -0.05589 -0.91808 -1.75909 2.52721 -2.58060 0.81324 -0.04895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000029 0.028201 0.002861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.156262e-05 0.000000 2.511795 0.000000 4.030774 3.636792 0.000000 2.634826 3.326394 5.915630 0.000000 4.192222 5.934959 6.660726 3.562517 0.000000 2.509471 3.254348 5.916027 3.328130 5.938865 0.000000 4.022757 5.913342 6.684300 5.914381 6.660890 3.637952 0.000000 2.542242 5.049568 5.721614 3.818919 3.342654 3.880050 3.349008 0.000000 4.108310 5.529757 8.124041 3.167456 4.913105 3.164437 4.870915 3.892412 0.000000 2.459944 3.927008 3.368062 5.086310 5.708680 3.928765 3.365310 3.214702 5.989448 0.000000 3.887226 3.168253 4.771230 5.615458 8.072382 3.166700 4.770242 5.855877 6.329788 3.784132 0.000000 2.544042 3.872678 3.350085 3.814980 3.340698 5.049132 5.719345 3.217158 5.954752 3.215167 5.853379 0.000000 4.118372 3.164348 4.871135 3.172835 4.916070 5.534639 8.126710 5.962457 6.327490 5.992910 6.331451 3.891792 0.000000 2.864990 3.877575 5.000718 5.044679 6.742167 2.396239 2.428966 3.906827 5.070399 2.366254 2.387704 4.943590 6.619243 0.000000 5.389828 5.950746 7.098646 7.250386 9.152345 4.032761 3.326831 6.117777 6.523059 4.648509 3.238538 7.505239 8.932397 2.574257 0.000000 5.208868 5.887810 5.913876 7.568881 8.936121 4.826382 3.406573 5.878204 7.430456 3.592684 3.385078 6.766862 8.794940 2.550457 2.044390 0.000000 2.985900 5.011883 6.735778 3.952639 5.091989 2.383061 2.323870 2.368938 2.590309 3.898182 4.958744 4.982744 6.675942 2.995356 4.591574 5.128196 0.000000 5.510488 7.190098 9.181748 5.991419 7.185105 4.017429 3.352668 4.702662 3.323119 6.179760 6.463418 7.566561 8.956922 4.688030 4.960737 6.156453 2.593628 0.000000 5.323777 7.490726 8.989177 5.781675 5.906591 4.759213 3.466583 3.636771 3.377620 5.952363 7.348592 6.805768 8.749288 5.236772 6.176344 6.820653 2.528266 2.050789 0.000000 3.209139 5.154105 6.861520 2.418641 2.379332 4.035957 5.090020 2.393142 2.563429 5.092715 6.737044 3.986761 5.161295 5.281711 7.426693 7.658374 3.064469 4.965691 4.015810 0.000000 5.704123 7.317022 9.264882 4.073230 3.434792 6.071274 7.176579 4.720064 3.391947 7.638448 9.035120 6.226911 6.635853 7.654907 9.545728 10.027417 5.044268 6.013862 4.928338 2.555437 0.000000 5.467635 7.590840 9.069687 4.796829 3.605541 5.868004 5.877549 3.676850 3.430429 6.856026 8.751585 6.038824 7.547482 6.934068 8.681302 9.036969 4.115549 4.928864 3.336151 2.495640 2.062135 0.000000 3.216164 4.034142 5.093805 2.418474 2.378784 5.158440 6.863600 3.992592 5.156626 5.097062 6.739376 2.394242 2.565950 6.080989 8.592067 8.352963 5.323641 7.699608 6.980530 3.166699 4.772447 5.369126 0.000000 5.710416 6.069132 7.178254 4.075267 3.438619 7.321237 9.267497 6.233600 6.633788 7.641969 9.036301 4.721309 3.392545 8.562245 11.016974 10.888157 7.496227 9.609888 8.786116 4.777488 5.138454 6.399618 2.554705 0.000000 5.475353 5.865290 5.879080 4.798275 3.607560 7.595131 9.072001 6.044273 7.544609 6.859870 8.752822 3.679764 3.429532 8.277225 10.834662 10.327810 7.723226 10.116769 9.199264 5.371495 6.397396 7.139961 2.496407 2.062201 0.000000 2.998658 2.384215 2.324914 3.955718 5.091560 5.018422 6.739157 4.988519 6.675268 3.903420 4.963412 2.367733 2.589555 5.109262 7.504625 6.874221 5.982777 8.493733 8.244567 5.324118 7.494747 7.722803 3.066779 5.043371 4.113222 0.000000 5.521782 4.022162 3.350180 5.996879 7.184922 7.195944 9.182735 7.570531 8.957292 6.181835 6.467688 4.701331 3.324998 7.297221 9.431579 8.725285 8.492588 10.933311 10.804094 7.701141 9.610143 10.116580 4.968757 6.014794 4.926844 2.591822 0.000000 5.332971 4.760392 3.467134 5.784000 5.903546 7.494827 8.988361 6.806848 8.745866 5.953967 7.351602 3.635798 3.378912 7.539701 9.935027 9.083307 8.241326 10.802066 10.289616 6.978807 8.781982 9.195134 4.017046 4.928001 3.333499 2.525721 2.051392 0.000000 2.868980 2.395704 2.429361 5.044904 6.741418 3.878682 4.999488 4.945278 6.616418 2.366714 2.388484 3.904575 5.071605 2.857471 4.841079 4.061053 5.104341 7.294390 7.538136 6.077885 8.559673 8.274649 5.284427 7.656140 6.935165 2.999245 4.690063 5.238534 0.000000 5.394485 4.033980 3.330460 7.250802 9.153115 5.948501 7.096009 7.507282 8.928530 4.649797 3.235407 6.118661 6.524306 4.838788 5.878280 4.971004 7.498459 9.426113 9.931899 8.589496 11.014781 10.832309 7.430870 9.548177 8.684610 4.596399 4.965818 6.183022 2.574705 0.000000 5.209113 4.824505 3.403711 7.566719 8.932590 5.886887 5.911652 6.764970 8.790922 3.590625 3.385416 5.874526 7.428499 4.059896 4.974401 3.495624 6.868010 8.722602 9.080398 8.347016 10.883069 10.322694 7.658643 10.025961 9.035356 5.128257 6.154269 6.819205 2.548097 2.044396 0.000000 5.115258 4.295911 5.131101 4.304640 5.212970 6.798344 9.127114 6.727598 7.466695 6.734108 7.429421 4.219463 1.356005 7.687909 10.070344 9.747511 7.760400 10.119809 9.738081 5.994034 7.312689 8.259480 2.987906 3.111871 2.712739 3.039051 3.041846 2.668617 5.894271 7.162611 8.072988 0.000000 5.105765 6.793693 9.125761 4.301168 5.213580 4.294661 5.129975 4.220591 1.355542 6.731099 7.426462 6.722759 7.468702 5.892114 7.158195 8.073833 3.040537 3.038461 2.666995 2.988072 3.114370 2.717350 5.992197 7.314122 8.260138 7.761302 10.121313 9.736444 7.685261 10.066309 9.743278 8.522874 0.000000 H2Mo7S24(4-,13) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33/rA:33nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0146,.1212,.0173;-1.5432,1.0732,1.7425;-3.1713,2.206,-1.3058;-.1606,-1.9504,1.636;-.3161,-3.811,-1.398;1.7002,.8068,1.7453;3.4902,1.6545,-1.3062;1.5291,-1.0366,-1.6646;3.0008,-2.0778,1.7852;.1558,1.8697,-1.7072;.3023,3.6459,1.6309;-1.6771,-.7714,-1.6601;-3.3051,-1.555,1.787;1.6392,2.4809,.032;3.3104,4.3385,.6512;2.1484,4.7681,-.9751;2.9836,-.1957,.0055;5.4734,-.1252,.7285;5.0465,-1.4042,-.8167;1.3576,-2.7927,-.0479;2.1515,-5.1364,.5899;3.2329,-4.2032,-.8974;-1.7986,-2.5345,-.0447;-2.9695,-4.7132,.5944;-3.8828,-3.6153,-.8932;-2.979,.2956,.0051;-5.4226,.7771,.7224;-5.2082,-.5575,-.8207;-1.2085,2.7164,.0316;-2.5476,4.8254,.6541;-1.3355,5.0532,-.9764;-4.4469,-2.0548,1.2529;4.0471,-2.7562,1.2537; 0.0451041 0.0450752 0.0253814 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 935 935 935 935 935 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -10034.0413481434 -10034.0413481434 0.000000000087 -10034.0413481435 -0.000000000142 -10034.0413481 3 42.1215 9.700384776741e+03 -4.895723087288e+04 1.668663477987e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762059163 LenY= 14761130831 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 42.1215 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Density fitting will be used, IDenFit= 2 NucTyp= 0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 9800 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.88D-13 1.00D-09 XBig12= 3.04D+05 4.12D+02. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.88D-13 1.00D-09 XBig12= 7.59D+05 1.57D+02. 99 vectors produced by pass 2 Test12= 2.88D-13 1.00D-09 XBig12= 3.12D+04 1.88D+01. 99 vectors produced by pass 3 Test12= 2.88D-13 1.00D-09 XBig12= 2.30D+03 9.43D+00. 99 vectors produced by pass 4 Test12= 2.88D-13 1.00D-09 XBig12= 8.25D+01 8.13D-01. 99 vectors produced by pass 5 Test12= 2.88D-13 1.00D-09 XBig12= 2.16D+00 1.38D-01. 99 vectors produced by pass 6 Test12= 2.88D-13 1.00D-09 XBig12= 3.24D-02 1.10D-02. 99 vectors produced by pass 7 Test12= 2.88D-13 1.00D-09 XBig12= 4.58D-04 1.33D-03. 95 vectors produced by pass 8 Test12= 2.88D-13 1.00D-09 XBig12= 4.72D-06 1.02D-04. 46 vectors produced by pass 9 Test12= 2.88D-13 1.00D-09 XBig12= 4.51D-08 9.81D-06. 8 vectors produced by pass 10 Test12= 2.88D-13 1.00D-09 XBig12= 3.79D-10 1.06D-06. 3 vectors produced by pass 11 Test12= 2.88D-13 1.00D-09 XBig12= 3.41D-12 8.96D-08. 2 vectors produced by pass 12 Test12= 2.88D-13 1.00D-09 XBig12= 2.96D-14 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-13 Solved reduced A of dimension 946 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 915.70 Bohr**3. 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9210 34.9113 39.6283 44.8713 46.6555 51.5711 53.2475 59.5233 65.5289 69.0802 73.6794 84.7500 96.6058 98.7888 99.5655 103.1314 103.4451 107.2643 110.4355 114.1746 121.1569 122.2625 126.8812 129.0734 129.8355 130.3222 132.4235 139.2582 140.1553 140.5849 145.1244 149.6635 157.4746 158.9296 165.6305 179.3633 182.0911 183.8092 186.4977 187.2406 188.5402 192.3465 200.3000 205.1670 209.8172 214.9547 222.1916 225.2369 225.8728 227.9981 239.5274 239.7148 241.5041 246.4723 247.3697 250.9071 255.5660 267.6234 272.7616 273.1267 279.9064 281.2779 284.2020 287.6020 289.7829 306.5566 322.3162 325.2597 329.9258 332.6496 347.3370 348.0732 361.0428 362.2568 371.8442 376.0457 380.9919 389.1845 400.1776 405.0356 433.0374 510.0549 515.9765 535.8295 540.8067 542.5314 549.4365 560.4582 567.3889 642.8989 680.5201 2620.9040 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0.418496 0.963623 16 0.255063e+01 0.406647 0.936340 17 0.254466e+01 0.405630 0.933998 18 0.247485e+01 0.393549 0.906180 19 0.242063e+01 0.383929 0.884029 20 0.236066e+01 0.373034 0.858943 21 0.225883e+01 0.353883 0.814846 22 0.224380e+01 0.350984 0.808170 23 0.218393e+01 0.339238 0.781124 24 0.215705e+01 0.333861 0.768742 25 0.214793e+01 0.332020 0.764504 26 0.214216e+01 0.330852 0.761815 27 0.211776e+01 0.325876 0.750357 28 0.204364e+01 0.310405 0.714735 29 0.203447e+01 0.308452 0.710237 30 0.203012e+01 0.307522 0.708097 31 0.198580e+01 0.297935 0.686021 32 0.194427e+01 0.288757 0.664888 33 0.187865e+01 0.273846 0.630553 34 0.186717e+01 0.271184 0.624425 35 0.181703e+01 0.259363 0.597205 36 0.172658e+01 0.237186 0.546142 37 0.171033e+01 0.233079 0.536685 38 0.170036e+01 0.230540 0.530837 39 0.168514e+01 0.226637 0.521850 40 0.168102e+01 0.225573 0.519401 41 0.167389e+01 0.223728 0.515153 42 0.165361e+01 0.218434 0.502962 43 0.161389e+01 0.207875 0.478649 44 0.159122e+01 0.201730 0.464500 45 0.157061e+01 0.196069 0.451466 46 0.154897e+01 0.190043 0.437590 47 0.152032e+01 0.181936 0.418924 48 0.150887e+01 0.178652 0.411362 49 0.150652e+01 0.177976 0.409804 50 0.149878e+01 0.175737 0.404649 51 0.145938e+01 0.164170 0.378015 52 0.145878e+01 0.163989 0.377599 53 0.145305e+01 0.162280 0.373663 54 0.143762e+01 0.157643 0.362987 55 0.143490e+01 0.156823 0.361098 56 0.142442e+01 0.153638 0.353764 57 0.141110e+01 0.149559 0.344373 58 0.137906e+01 0.139583 0.321401 59 0.136637e+01 0.135570 0.312161 60 0.136549e+01 0.135290 0.311516 61 0.134962e+01 0.130210 0.299820 62 0.134651e+01 0.129210 0.297517 63 0.134000e+01 0.127106 0.292673 64 0.133263e+01 0.124710 0.287156 65 0.132801e+01 0.123200 0.283679 66 0.129498e+01 0.112263 0.258495 67 0.126760e+01 0.102981 0.237123 68 0.126283e+01 0.101345 0.233356 69 0.125548e+01 0.098811 0.227521 70 0.125131e+01 0.097365 0.224191 71 0.123016e+01 0.089960 0.207141 72 0.122915e+01 0.089606 0.206325 73 0.121230e+01 0.083610 0.192519 74 0.121080e+01 0.083072 0.191279 75 0.119937e+01 0.078952 0.181794 76 0.119459e+01 0.077218 0.177800 77 0.118913e+01 0.075229 0.173221 78 0.118047e+01 0.072057 0.165917 79 0.116957e+01 0.068026 0.156636 80 0.116499e+01 0.066323 0.152714 81 0.114119e+01 0.057359 0.132074 82 0.109328e+01 0.038730 0.089179 83 0.109041e+01 0.037590 0.086555 84 0.108148e+01 0.034018 0.078329 85 0.107939e+01 0.033179 0.076398 86 0.107868e+01 0.032893 0.075740 87 0.107591e+01 0.031775 0.073164 88 0.107169e+01 0.030071 0.069240 89 0.106917e+01 0.029048 0.066885 0.130000e+02 1.113943 2.564949 0.218075e+10 9.338607 21.502937 0.120818e+09 8.082133 18.609799 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0257 -0.5742 0.6713 0.8837 -729.4227 -743.3322 -532.1555 -1.2039 -0.1919 -2.2560 -61.1192 -75.0287 136.1480 -1.2039 -0.1919 -2.2560 11.5699 -29.1435 -17.4081 -9.4410 42.9417 23.0458 0.5566 4.8944 21.3553 -0.2724 -28803.4118 -29016.5405 -4041.1236 -9.0874 9.1338 -18.9012 -79.3362 1.8020 21.2951 -9618.0697 -4840.0207 -4834.1142 41.5070 -12.6422 -0.9223 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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