Gaussian 16 GINC-O0150 RABBANI15 Checking optimization ES64L-G16RevA.03 5-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 1 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:-.162,-.03,.031;.891,1.564,1.727;2.077,3.086,-1.572;-2.069,.034,1.701;-3.799,.039,-1.701;.857,-1.611,1.734;1.935,-3.208,-1.535;-1.066,-1.767,-1.559;-1.981,-3.292,1.35;1.699,-.001,-1.677;3.674,-.106,1.612;-1.01,1.77,-1.564;-1.816,3.257,1.366;2.556,-1.39,0;4.628,-2.886,.372;4.735,-1.604,-1.222;.288,-3.048,-.014;.756,-5.111,1.13;-.365,-5.412,-.594;-2.883,-1.306,-.049;-4.995,-1.934,.854;-4.542,-3.112,-.794;-2.855,1.377,-.073;-4.929,2.141,.801;-4.428,3.243,-.89;.393,3.036,-.048;.921,5.109,1.024;-.122,5.435,-.749;2.551,1.364,.058;4.459,2.92,.719;5.027,1.334,-.472;-2.418,4.42,1.346;-2.619,-4.432,1.26; g16 H 0 #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 2.5546 2.5357 2.5373 2.5224 2.5261 2.5501 3.0394 3.0517 3.0064 3.0402 3.1168 3.0503 2.3591 2.3624 2.2718 2.418 2.3496 2.3598 2.3189 2.3091 2.4377 2.3333 2.4591 2.2476 2.421 2.4071 2.6586 2.5913 1.3095 2.3401 2.3663 2.3446 2.416 2.4045 2.4227 2.5855 2.6321 1.3097 2.5826 2.5074 2.8094 2.7546 2.0484 2.4049 2.5202 2.0783 2.3812 2.563 2.6833 2.0758 2.3768 2.5737 2.0796 2.3928 2.5518 2.732 2.0827 2.5492 2.5323 2.0631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81.7789 77.1536 97.9353 96.4238 85.2599 124.4778 130.9623 95.6851 82.8609 99.381 98.2809 133.6734 98.3704 97.2259 130.6578 97.9278 99.5028 96.712 131.841 123.9474 85.5047 81.1255 88.4317 90.3398 88.8353 136.4888 129.7207 79.2795 83.8432 130.8167 128.6179 80.8157 127.3601 137.55 88.9671 88.7808 128.2559 106.2998 73.3411 126.0015 161.1202 108.7195 125.3096 72.6391 125.2153 97.0753 87.1198 117.4159 117.4201 98.1489 88.6942 116.9024 116.8791 96.3927 100.0413 145.1131 101.5951 107.9587 83.8533 113.8417 160.8437 94.2666 84.2034 162.6443 82.199 81.4973 138.7488 110.0161 137.8067 91.1265 92.9278 80.5391 88.1335 135.3621 107.851 125.2795 130.4471 95.576 126.062 100.8615 87.5556 150.4618 153.2344 111.8463 106.7743 83.1249 97.1509 144.4198 90.8956 96.7908 88.1291 84.1837 98.1871 150.0299 101.803 137.7799 80.9848 79.0968 110.2903 139.8091 97.4869 89.7637 154.7664 153.208 109.674 108.357 85.089 100.0923 147.4163 87.8428 94.1731 86.9009 85.9367 148.9678 99.8641 100.2539 84.3689 80.9207 140.1322 106.0425 135.1319 96.7815 87.7943 155.3877 152.598 109.6591 107.6742 82.0428 101.3703 148.7439 88.3503 95.0936 86.9299 85.2921 100.194 147.6777 98.8372 136.5761 84.9668 83.9782 108.0001 136.1725 99.8255 85.3847 151.6632 153.6121 111.2228 105.4862 79.9419 99.0275 146.7082 91.2032 96.7714 86.8257 83.9163 149.4138 101.6828 99.3175 82.6327 84.2185 133.9055 109.7876 138.1958 98.3453 98.1087 161.2522 149.5861 106.153 108.2903 85.6245 95.7846 106.9213 146.7111 81.139 163.3396 134.2791 83.5017 93.3836 106.7379 92.3028 144.2632 101.0556 139.8621 81.7612 70.9085 127.7696 127.9045 88.9671 103.1625 140.4868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 181.1599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7142 173.5774 179.1751 177.7479 178.5917 188.4171 187.2506 184.5758 185.2103 185.1197 182.5007 178.0203 182.6084 179.4985 192.8106 167.5205 192.9864 168.8395 190.0973 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 31 176.9902 2.593 -98.7169 103.1039 -71.2933 -172.6032 -0.2535 -174.6507 84.0394 -88.5398 97.063 -4.2469 36.4272 -137.97 120.7201 -139.4854 46.1174 -55.1925 -79.5984 -80.8414 -81.3146 -80.4156 -6.0988 -174.8432 112.6263 -101.1419 179.1331 10.3887 -62.1418 84.09 77.6738 -91.0707 -163.6012 -17.3693 -96.0248 96.4547 29.625 156.1211 178.2355 10.715 -56.1147 70.3814 -0.61 -168.1305 125.0398 -108.4641 66.1159 -101.4047 -168.2344 -41.7382 135.322 -32.1985 -99.0283 27.4679 133.6225 -33.898 -100.7277 25.7684 -36.3627 156.1168 89.2871 -144.2168 -43.5883 148.8911 82.0614 -151.4425 104.5789 -88.4074 -12.2303 -157.4146 -176.6247 -9.6111 66.566 -78.6183 -67.8834 99.1303 175.3074 30.1231 6.963 173.9767 -109.8462 104.9695 -132.3851 34.6285 110.8057 -34.3786 -133.9067 33.1069 109.2841 -35.9002 42.8058 -150.1806 -74.0035 140.8123 2.652 -174.8129 93.7355 -107.4021 169.7136 -7.7513 -99.2029 59.6595 -111.6511 70.884 -20.5676 138.2948 98.6224 -78.8425 -170.2941 -11.4317 176.6784 7.8389 -65.0103 80.2363 -105.4896 85.6709 12.8217 158.0683 -5.878 -174.7175 112.4334 -102.3201 71.7811 -97.0584 -169.9075 -24.661 -42.469 148.6915 75.8424 -138.9111 134.151 -34.6885 -107.5377 37.7089 134.2972 -34.5423 -107.3914 37.8551 -178.7835 -8.8808 56.2386 -75.9202 94.9814 -95.1159 -29.9965 -162.1553 -66.9323 102.9705 168.0898 35.931 -0.3412 169.5616 -125.319 102.5221 41.5491 -148.5482 -83.4288 144.4124 35.7068 -154.3905 -89.2711 138.5701 -134.5179 35.3848 100.5042 -31.6546 -135.8168 34.0859 99.2053 -32.9535 -104.1904 78.4331 -9.8144 144.2344 179.2156 1.8392 -86.4084 67.6405 82.6379 -94.7386 177.0139 -28.9373 -4.3085 178.315 90.0675 -115.8837 136.2293 -41.1472 -129.3947 24.6541 -41.0089 141.6146 53.3671 -152.5841 -62.4565 -175.6237 18.5468 -118.9646 79.0782 96.1006 64.4596 174.4871 -18.9946 -91.002 -99.0367 121.2783 36.3706 90.6541 -17.0727 78.71 -170.9459 -120.3113 155.9307 -149.7859 102.4873 -161.73 -51.3859 -0.7513 -36.9702 -91.7166 17.1277 167.6104 117.8049 -84.0202 -156.5264 148.7272 -102.4285 48.0541 -1.7514 156.4235 -64.3049 -174.4293 15.7895 -120.7315 88.6441 98.936 62.2344 174.6632 -15.5388 -79.8328 -98.3299 118.0309 40.0451 94.2502 -14.3587 85.5063 -163.5016 -113.7798 159.7505 -146.0444 105.3468 -154.7882 -43.7962 5.9256 -38.987 -92.6731 14.2815 166.7464 116.7248 -82.8071 -158.7132 147.6008 -105.4446 47.0202 -3.0014 157.4667 -5.7834 -96.1385 164.7217 113.5921 116.8719 26.5168 -72.623 -123.7527 -148.5185 121.1264 21.9867 -29.143 -99.7668 169.8781 70.7383 19.6087 41.3772 -48.9779 -148.1177 160.7526 -0.5654 -119.8637 -49.3973 116.1555 146.417 112.4355 -6.8629 63.6036 -130.8437 -100.5822 -123.8848 116.8169 -172.7167 -7.1639 23.0976 -164.1097 76.5919 147.0583 -47.3889 -17.1274 44.556 -74.7424 -4.276 161.2768 -168.4617 -0.7914 -94.7295 163.2003 113.5858 95.1935 1.2554 -100.8148 -150.4294 -164.1443 101.9176 -0.1526 -49.7671 -116.1643 149.8976 47.8274 -1.7871 8.4658 -111.1914 -35.6664 155.9973 118.9772 98.9731 -20.6841 54.8409 -113.4954 -150.5155 -161.9858 78.357 153.882 -14.4543 -51.4744 -110.9612 129.3816 -155.0934 36.5702 -0.4499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00386 0.00868 0.00909 0.01111 0.01206 0.01267 0.01433 0.01634 0.01734 0.01746 0.01798 0.01892 0.02161 0.02212 0.02281 0.02518 0.02687 0.03038 0.03079 0.03333 0.04339 0.04691 0.05177 0.05277 0.05360 0.05522 0.05670 0.05984 0.06080 0.06462 0.06545 0.06743 0.06912 0.07179 0.07491 0.07521 0.07802 0.07914 0.08072 0.08267 0.08374 0.08401 0.08500 0.08623 0.08703 0.08778 0.08962 0.08974 0.09119 0.09201 0.09346 0.09480 0.09765 0.09948 0.10009 0.10057 0.10193 0.10410 0.10579 0.10861 0.11075 0.11106 0.11481 0.11512 0.11649 0.11834 0.11926 0.12216 0.12288 0.12515 0.12624 0.12666 0.12795 0.12834 0.13142 0.13299 0.13569 0.13803 0.14023 0.14662 0.15097 0.15363 0.16295 0.16751 0.22089 0.22184 0.22825 0.23268 0.24942 0.26363 0.28087 0.29001 -3.10793809e-07 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 4.83157 4.79489 4.79624 4.75557 4.77104 4.82015 5.73045 5.74974 5.66818 5.74893 5.89105 5.75174 4.45530 4.46226 4.29281 4.56888 4.44749 4.45544 4.38811 4.36411 4.60354 4.41549 4.64529 4.25239 4.56521 4.54048 5.00939 4.86828 2.56065 4.41969 4.47080 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3.36851 2.97132 3.31217 2.94349 3.31852 3.08958 0.04722 -1.71633 1.79901 -1.24335 -3.00690 -0.00684 -3.04920 1.47043 -1.54203 1.69880 -0.06475 0.63596 -2.40641 2.11323 -2.43413 0.80669 -0.95686 -1.38488 -1.41455 -1.41479 -1.40093 -0.10637 -3.04841 1.96471 -1.76393 3.12865 0.18661 -1.08345 1.47109 1.35708 -1.58495 -2.85502 -0.30048 -1.68408 1.62778 0.54920 2.75401 3.10837 0.13705 -0.94154 1.26327 -0.01401 -2.98533 2.21927 -1.85911 1.15672 -1.81461 -2.89320 -0.68839 2.35802 -0.61330 -1.69189 0.51292 2.32971 -0.64161 -1.72020 0.48461 -0.64118 2.67068 1.59209 -2.48628 -0.76616 2.54570 1.46712 -2.61126 1.82452 -1.48764 -0.24303 -2.75921 -3.08638 -0.11536 1.12925 -1.38693 -1.18705 1.78397 3.02858 0.51239 0.12229 3.09331 -1.94526 1.82174 -2.31025 0.66076 1.90538 -0.61081 -2.33876 0.63226 1.87687 -0.63931 0.74726 -2.56491 -1.32029 2.44671 0.04540 -3.05045 1.65199 -1.88549 3.01712 -0.07873 -1.65948 1.08623 -1.97925 1.20809 -0.37266 2.37305 1.71398 -1.38187 -2.96262 -0.21691 3.08363 0.14014 -1.12731 1.39671 -1.84257 1.49713 0.22968 2.75370 -0.10009 -3.04358 1.97216 -1.78701 1.24968 -1.69381 -2.96126 -0.43724 -0.74338 2.59631 1.32886 -2.43030 2.34142 -0.60207 -1.86952 0.65450 2.34512 -0.59837 -1.86582 0.65820 -3.12328 -0.15861 0.98025 -1.33070 1.65960 -1.65892 -0.52006 -2.83101 -1.16944 1.79523 2.93410 0.62314 -0.00820 2.95647 -2.18785 1.78439 0.72228 -2.59624 -1.45737 2.51486 0.62427 -2.69425 -1.55538 2.41685 -2.35008 0.61459 1.75345 -0.55750 -2.37223 0.59243 1.73130 -0.57965 -1.81877 1.37001 -0.15824 2.50961 3.13079 0.03638 -1.49187 1.17598 1.43991 -1.65450 3.10043 -0.51490 -0.07683 3.11194 1.58369 -2.03164 2.37885 -0.71557 -2.24382 0.42403 -0.71714 2.47163 0.94338 -2.67195 -1.09793 -3.07506 0.25744 -2.08463 1.40332 1.67735 1.13295 3.05331 -0.26456 -1.59210 -1.72407 2.12405 0.69693 1.65026 -0.23858 1.45140 -2.87453 -1.99603 2.33067 -2.99919 1.39516 3.08514 -1.24079 -0.36230 -0.70701 -1.66603 0.23938 2.83018 1.96303 -1.54552 -2.31403 3.01014 -1.36763 1.22316 0.35602 3.13065 -1.11503 -3.04356 0.27818 -2.10290 1.53889 1.72692 1.08263 3.04365 -0.27409 -1.39202 -1.71988 2.05556 0.69607 1.64257 -0.25301 1.48304 -2.85856 -1.99072 2.32100 -3.01568 1.37192 3.10797 -1.23363 -0.36579 -0.67795 -1.61580 0.25182 2.91388 2.04095 -1.43826 -2.30572 3.03962 -1.37595 1.28611 0.41318 -3.06603 -0.09496 -1.69334 2.85325 1.93443 2.04184 0.44346 -1.29313 -2.21195 -2.59309 2.09171 0.35512 -0.56370 -1.74230 2.94250 1.20591 0.28709 0.73153 -0.86685 -2.60345 2.76092 -0.01661 -2.09892 -0.87120 2.02225 2.54651 1.96130 -0.12101 1.10670 -2.28303 -1.75877 -2.15545 2.04542 -3.01004 -0.11659 0.40767 -2.86042 1.34045 2.56817 -0.82157 -0.29730 0.77254 -1.30977 -0.08205 2.81140 -2.94753 -0.01863 -1.64937 2.84985 1.98138 1.67839 0.04766 -1.73631 -2.60478 -2.85002 1.80243 0.01846 -0.85001 -1.99828 2.65417 0.87020 0.00173 0.15124 -1.93550 -0.61807 2.72448 2.07791 1.72530 -0.36145 0.95598 -1.98465 -2.63122 -2.82658 1.36986 2.68729 -0.25335 -0.89992 -1.93396 2.26247 -2.70328 0.63927 -0.00730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001693 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.553971e-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 2.5568 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 2.4177 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 2.679 2.0794 2.3756 2.5743 2.0794 2.3924 2.5514 2.7335 2.0825 2.5491 2.5332 2.0635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 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 130.9093 95.6746 82.734 99.6238 98.1655 133.6161 98.2687 97.0542 130.4751 98.2059 99.6418 96.6265 131.6206 123.8233 85.4121 80.9797 88.3233 90.099 88.7058 136.3588 129.6654 79.3685 84.0279 130.7463 128.6968 80.8927 127.5615 137.5812 89.0084 88.9171 127.8697 106.6085 73.0113 125.6292 161.3876 108.8951 125.3857 72.7597 125.4201 96.4901 86.8841 92.2677 93.7299 98.3193 88.8942 93.3329 93.1402 96.5224 99.798 145.3138 102.0112 108.1943 83.2656 113.5118 160.4273 93.9298 84.3947 162.7209 82.3713 81.6139 138.8754 109.8227 137.9866 91.25 93.1782 80.451 88.1231 135.0314 107.937 125.2111 130.7204 95.6851 125.9406 100.9897 85.4417 152.1198 151.5861 112.0408 107.0084 79.5863 98.8635 145.9711 90.5366 96.5336 87.631 85.5318 97.9955 148.301 99.9722 134.3718 81.3869 82.2916 111.7811 140.2875 97.7367 87.6603 156.0985 151.7826 109.679 108.5288 81.3993 101.3813 148.5908 87.8201 93.9191 86.6436 87.4794 147.5231 98.44 100.2543 84.6966 84.069 136.4724 107.0725 135.5896 96.85 87.7122 155.2517 152.6548 109.973 107.5982 81.8739 101.2165 148.5224 88.4705 95.2275 86.9396 85.0157 100.1302 147.7145 98.9315 136.5403 84.9342 83.9083 108.2014 136.3519 99.6704 85.3822 151.6265 153.7027 111.1368 105.5099 79.9619 98.9313 146.6574 91.254 96.898 86.8756 83.7425 149.4026 101.7281 99.2664 82.6748 84.3061 133.8395 109.9009 138.2363 98.3932 97.9329 161.4363 149.2838 106.0667 108.5234 85.6615 95.988 106.8963 146.585 81.0897 163.4525 134.1443 83.6782 93.6715 106.6314 92.3549 144.0815 100.8667 139.8768 81.7055 70.7112 127.7307 127.7556 88.6943 103.3813 140.7802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 181.1697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6118 173.4142 178.8048 177.9255 178.8937 186.4314 185.397 184.5622 185.0526 184.9312 182.5369 178.2191 182.3715 179.5289 192.9877 170.2146 189.7825 168.6505 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 30 177.0067 2.7037 -98.3148 103.0628 -71.2401 -172.2587 -0.3851 -174.6881 84.2934 -88.3459 97.3511 -3.6674 36.4299 -137.8731 121.1083 -139.4715 46.2255 -54.7931 -79.3513 -81.045 -81.0674 -80.2589 -6.1055 -174.6731 112.4918 -101.0405 179.2596 10.692 -62.1431 84.3246 77.7786 -90.7889 -163.6241 -17.1564 -96.5121 93.2733 31.4361 157.7965 178.0865 7.8719 -53.9652 72.3951 -0.8189 -171.0335 127.1293 -106.5104 66.2585 -103.9561 -165.7933 -39.4329 135.0853 -35.1293 -96.9665 29.3939 133.4806 -36.734 -98.5711 27.7892 -36.7947 152.9907 91.1535 -142.4861 -43.9225 145.8628 84.0257 -149.614 104.5522 -85.2303 -13.9244 -158.0806 -176.8372 -6.6197 64.6862 -79.47 -68.014 102.2035 173.5094 29.3532 7.0068 177.2244 -111.4698 104.374 -132.36 37.8576 109.1634 -34.9928 -134.0093 36.2083 107.5141 -36.6421 42.8209 -146.9615 -75.6557 140.1881 2.6066 -174.7689 94.6761 -108.0557 172.8642 -4.5112 -95.0662 62.202 -113.4187 69.2058 -21.3492 135.919 98.2111 -79.1644 -169.7194 -12.4511 176.6813 8.0308 -64.6463 80.0642 -105.5925 85.757 13.08 157.7905 -5.752 -174.4025 112.9204 -102.369 71.5957 -97.0548 -169.7318 -25.0213 -42.6158 148.7337 76.0566 -139.2329 134.1483 -34.5022 -107.1793 37.5312 134.369 -34.2816 -106.9586 37.7519 -178.9631 -9.0904 56.1558 -76.2527 95.079 -95.0482 -29.802 -162.2106 -67.0104 102.8624 168.1086 35.7 -0.4743 169.3985 -125.3554 102.2361 41.3735 -148.7538 -83.5076 144.0839 35.8044 -154.3228 -89.0766 138.5149 -134.6582 35.2146 100.4608 -31.9478 -135.9305 33.9422 99.1884 -33.2201 -104.221 78.486 -9.0732 143.751 179.3869 2.0939 -85.4653 67.3589 82.5252 -94.7678 177.673 -29.5028 -4.3971 178.3099 90.7508 -116.4251 136.313 -40.98 -128.5392 24.285 -41.0969 141.61 54.0509 -153.125 -62.9061 -176.1917 14.7662 -119.4488 80.4099 96.1194 64.8871 174.9262 -15.1721 -91.1992 -98.7937 121.6775 39.9175 94.5383 -13.6824 83.1365 -164.7256 -114.3937 133.5321 -171.8471 79.9322 176.7511 -71.111 -20.7791 -40.4963 -95.4403 13.7293 162.1747 112.4884 -88.533 -132.5687 172.4874 -78.343 70.1023 20.416 179.3946 -63.8919 -174.3796 15.9411 -120.492 88.2448 98.9603 62.0333 174.3911 -15.7035 -79.7642 -98.54 117.7777 39.8773 94.1059 -14.4976 84.979 -163.7766 -114.055 132.9589 -172.8125 78.584 178.0605 -70.695 -20.9734 -38.845 -92.5835 14.4302 166.9468 116.9298 -82.421 -132.1228 174.1388 -78.8476 73.669 23.652 -175.6988 -5.4224 -96.99 163.4952 110.8603 117.0005 25.4329 -74.0819 -126.7168 -148.5642 119.8682 20.3533 -32.2815 -99.8168 168.6156 69.1007 16.4659 41.9453 -49.6223 -149.1371 158.228 -0.9612 -120.2754 -49.9344 115.8373 145.875 112.3568 -6.9573 63.3836 -130.8447 -100.807 -123.5025 117.1834 -172.4757 -6.7039 23.3337 -163.8908 76.7951 147.136 -47.0923 -17.0546 44.2348 -75.0794 -4.7385 161.0333 -168.929 -1.0487 -94.502 163.2672 113.5211 96.1643 2.7111 -99.5198 -149.2659 -163.2956 103.2512 1.0204 -48.7258 -114.4902 152.0566 49.8258 0.0796 8.6658 -110.8922 -35.4047 156.1175 119.0795 98.8699 -20.688 54.7994 -113.6784 -150.7164 -161.944 78.4981 153.9856 -14.4922 -51.5302 -110.8014 129.6407 -154.8719 36.6504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.078977 8.264151 8.486528 5.435485 7.415301 7.915879 3.653991 5.466656 4.907350 0.000000 5.344752 3.610203 3.491356 5.922012 7.450312 6.753071 8.767621 7.601674 8.761842 5.834949 5.931934 4.644879 3.322702 6.787341 8.842993 8.052849 8.240518 10.255860 10.715903 7.530917 9.238541 10.041734 5.427593 6.567159 5.989528 2.392425 0.000000 5.521685 4.703020 3.322381 6.240401 6.609589 7.532654 8.922766 7.302008 9.064997 5.808436 7.121625 3.859311 3.478410 7.373885 9.650579 8.574273 8.518239 10.768185 10.828631 7.319171 9.018931 9.629784 4.950017 6.042258 4.851678 2.551391 2.082519 0.000000 3.043688 2.361327 2.417750 5.072306 6.722126 3.803940 4.886281 5.037384 6.515057 2.365848 2.415017 3.934049 4.935223 2.759357 4.743380 3.908065 4.951731 6.838747 7.409277 6.042117 8.282195 8.402644 5.408520 7.554654 7.295285 2.733537 4.200968 4.938226 0.000000 5.520125 3.946209 3.314529 7.197397 9.081036 5.862754 7.002099 7.582066 8.842928 4.675801 3.248690 6.041998 6.325295 4.767122 5.814873 4.930741 7.307555 8.893523 9.725803 8.494905 10.645127 10.916704 7.524548 9.426560 9.053719 4.146722 4.186860 5.439890 2.549087 0.000000 5.379413 4.688145 3.612048 7.523580 9.005858 5.544315 5.594267 6.905263 8.488602 3.778086 2.864893 6.154497 7.345562 3.703038 4.314359 3.043006 6.457168 7.925670 8.641465 8.331798 10.622451 10.513160 7.894839 10.070155 9.667292 4.961699 5.788585 6.599865 2.533179 2.063490 0.000000 4.810781 4.327556 5.020263 4.356414 5.006745 6.750850 8.826764 6.486575 7.469279 6.255349 7.467937 3.511240 1.354361 7.464391 9.947003 9.333676 7.747827 9.865807 9.884649 5.608887 6.783576 7.823747 2.989038 3.368095 2.764330 3.024294 3.378630 2.827837 5.672711 6.909967 7.968601 0.000000 4.770117 6.708134 8.838377 4.339311 5.027829 4.299159 4.992078 3.581255 1.355036 6.334605 7.377510 6.513919 7.477624 5.743206 7.169046 7.843448 3.024467 3.301798 2.715464 2.987812 3.355506 2.763865 5.607519 6.773990 7.829593 7.776329 9.869710 9.985713 7.470088 9.879999 9.331169 8.407037 0.000000 H2Mo7S24(4-) 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:-.1568,-.0214,.0338;.9298,1.5586,1.7248;2.1478,3.0354,-1.5792;-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;1.6996,-.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;-4.364,3.3325,-.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;-2.2148,4.2948,.5619;-2.5232,-4.105,.7256; 0.0475225 0.0434676 0.0255981 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 932 932 932 932 932 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 940 940 940 940 940 MxSgAt= 33 MxSgA2= 33. 1 -0.0000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 1 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 14 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 17 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 20 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 21 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 22 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 23 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 24 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 25 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 26 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 27 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 28 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 29 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 30 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 31 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 32 H 1 1.13452833e-01 -1.65362121e-01 4.73060313e-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 -0.000866766 -0.000418630 -0.000758800 0.000368000 0.000427010 -0.000361957 -0.000419276 -0.000491183 0.001387056 -0.000697445 -0.001309865 0.000205840 0.000368294 -0.000415543 0.003737125 -0.000754561 -0.000640328 0.000539906 -0.000697287 0.000023269 0.001150108 0.000505032 0.000802854 -0.001260706 0.019185647 0.035847007 0.027135674 -0.000515627 -0.000186202 0.000326727 -0.000362583 -0.000001223 -0.000067826 0.000171211 -0.000904017 -0.000406387 0.015786542 -0.029792046 0.021733620 0.000532033 0.001533579 0.000046674 -0.000176055 -0.000183360 0.000104980 0.000023391 -0.000039995 -0.000152822 -0.004186796 -0.006488677 -0.001664058 0.000555441 0.000087913 0.000676326 0.001889121 -0.004093333 -0.003864639 -0.003008573 -0.008515618 -0.005051991 -0.000478534 -0.000077326 0.000776073 -0.003268398 0.000071105 -0.002938573 -0.003662801 0.006748944 -0.003362498 0.000039400 -0.000103790 -0.000311059 -0.000902423 -0.000694370 0.000255279 -0.001867524 0.007232271 -0.002461886 0.000234217 0.000197167 -0.000138774 0.001180495 0.000175771 0.000186360 0.000452811 -0.000959605 -0.000032426 -0.000124538 0.000313395 0.000117648 -0.000080696 -0.000256463 -0.000043594 -0.009891237 0.018805580 -0.017013739 -0.009330518 -0.016694293 -0.018487661 0.035847007 0.007680444 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 open 1 1 1 -10034.1580706119 -10034.1580714681 -0.000000856191 -10034.1580660276 0.000005440452 -10034.1580711631 -0.000005135495 -10034.1580713604 -0.000000197295 -10034.1580715460 -0.000000185530 -10034.1580715712 -0.000000025197 -10034.1580715822 -0.000000011059 -10034.1580715835 -0.000000001295 -10034.1580715842 -0.000000000669 -10034.1580715839 0.000000000262 -10034.1580715846 -0.000000000731 -10034.1580715846 0.000000000033 -10034.1580715847 -0.000000000076 -10034.1580715849 -0.000000000207 -10034.1580716 15 -0.0000 9.700125150219e+03 -4.909347111141e+04 1.675410188021e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 102987869 LenY= 102059537 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. -0.0000 (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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -10034.1580716 0. 0. 0. 4.538E-9 1.813E-5 -54.995527,-49.3240879,104.3196149,-0.4498843,-1.7669901,-0.7695207 C01 [X(H2Mo7S24)] 0.2746896 -0.1271339 0.4078223 -0.000004406 -0.000047607 0.000049553 -0.000007176 0.000005048 -0.000007761 0.000001535 0.000018749 0.000003672 -0.000023922 0.000005210 0.000010233 -0.000014755 0.000007431 -0.000000463 -0.000009092 -0.000017403 0.000002934 -0.000009940 -0.000020299 -0.000015942 -0.000010683 -0.000008350 -0.000009813 -0.000006819 0.000008127 -0.000010283 -0.000009751 -0.000003896 -0.000008227 -0.000015944 -0.000006629 -0.000005665 -0.000013634 0.000032912 0.000014117 0.000004407 0.000006545 -0.000032853 0.000036686 0.000067465 0.000046056 -0.000003820 -0.000001336 -0.000001991 -0.000012256 -0.000013903 0.000001195 0.000016685 0.000027285 -0.000045819 -0.000002376 -0.000006950 -0.000003439 -0.000001901 -0.000001541 -0.000000559 0.000058006 -0.000034158 0.000016458 -0.000004680 0.000001270 -0.000005518 -0.000010157 0.000011918 0.000007030 -0.000000843 -0.000028267 -0.000013679 0.000006311 0.000011070 -0.000000068 -0.000003745 -0.000010137 0.000009519 -0.000005112 -0.000027244 0.000017773 -0.000006168 0.000004169 -0.000005755 0.000013110 0.000009134 0.000004932 0.000027374 0.000020125 0.000000248 0.000002589 -0.000002497 -0.000014803 -0.000004043 0.000000049 -0.000015157 0.000004940 -0.000010687 0.000011267 0.000009580 0.000004397 0.000002808 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:-.1665,-.0299,.0718;.8978,1.5649,1.7633;2.0545,3.0881,-1.5417;-2.0558,.0338,1.7643;-3.8248,.0326,-1.6242;.8686,-1.6089,1.768;1.9007,-3.2094,-1.5249;-1.0809,-1.7561,-1.5147;-1.9132,-3.1722,1.5131;1.6758,.0035,-1.6542;3.6713,-.1178,1.6174;-1.035,1.774,-1.5087;-1.8149,3.2517,1.4258;2.5396,-1.397,.008;4.6109,-2.8965,.3679;4.7113,-1.6143,-1.2267;.273,-3.0401,.0197;.7024,-5.1458,1.1017;-.4379,-5.3861,-.6251;-2.8782,-1.3106,.0164;-4.9855,-1.9967,.9015;-4.5009,-3.1455,-.7625;-2.8673,1.3683,-.0018;-4.9304,2.1249,.9009;-4.4564,3.2322,-.7942;.383,3.0378,-.0042;.9179,5.1077,1.0695;-.1364,5.4381,-.6958;2.5406,1.3615,.0794;4.4623,2.9052,.7288;5.0136,1.317,-.4676;-2.318,4.235,.6421;-2.4333,-4.1704,.7585; Gaussian 16 GINC-O0150 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:-.1665,-.0299,.0718;.8978,1.5649,1.7633;2.0545,3.0881,-1.5417;-2.0558,.0338,1.7643;-3.8248,.0326,-1.6242;.8686,-1.6089,1.768;1.9007,-3.2094,-1.5249;-1.0809,-1.7561,-1.5147;-1.9132,-3.1722,1.5131;1.6758,.0035,-1.6542;3.6713,-.1178,1.6174;-1.035,1.774,-1.5087;-1.8149,3.2517,1.4258;2.5396,-1.397,.008;4.6109,-2.8965,.3679;4.7113,-1.6143,-1.2267;.273,-3.0401,.0197;.7024,-5.1458,1.1017;-.4379,-5.3861,-.6251;-2.8782,-1.3106,.0164;-4.9855,-1.9967,.9015;-4.5009,-3.1455,-.7625;-2.8673,1.3683,-.0018;-4.9304,2.1249,.9009;-4.4564,3.2322,-.7942;.383,3.0378,-.0042;.9179,5.1077,1.0695;-.1364,5.4381,-.6958;2.5406,1.3615,.0794;4.4623,2.9052,.7288;5.0136,1.317,-.4676;-2.318,4.235,.6421;-2.4333,-4.1704,.7585; 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: "/tmp/slurmtmp.27944397/Gau-22514.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 2.5568 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 2.4177 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 2.679 2.0794 2.3756 2.5743 2.0794 2.3924 2.5514 2.7335 2.0825 2.5491 2.5332 2.0635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 81.5459 77.0669 98.0658 96.3474 85.6238 124.6334 130.9093 95.6746 82.734 99.6238 98.1655 133.6161 98.2687 97.0542 130.4751 98.2059 99.6418 96.6265 131.6206 123.8233 85.4121 80.9797 88.3233 90.099 88.7058 136.3588 129.6654 79.3685 84.0279 130.7463 128.6968 80.8927 127.5615 137.5812 89.0084 88.9171 127.8697 106.6085 73.0113 125.6292 161.3876 108.8951 125.3857 72.7597 125.4201 96.4901 86.8841 92.2677 93.7299 98.3193 88.8942 93.3329 93.1402 96.5224 99.798 145.3138 102.0112 108.1943 83.2656 113.5118 160.4273 93.9298 84.3947 162.7209 82.3713 81.6139 138.8754 109.8227 137.9866 91.25 93.1782 80.451 88.1231 135.0314 107.937 125.2111 130.7204 95.6851 125.9406 100.9897 85.4417 152.1198 151.5861 112.0408 107.0084 79.5863 98.8635 145.9711 90.5366 96.5336 87.631 85.5318 97.9955 148.301 99.9722 134.3718 81.3869 82.2916 111.7811 140.2875 97.7367 87.6603 156.0985 151.7826 109.679 108.5288 81.3993 101.3813 148.5908 87.8201 93.9191 86.6436 87.4794 147.5231 98.44 100.2543 84.6966 84.069 136.4724 107.0725 135.5896 96.85 87.7122 155.2517 152.6548 109.973 107.5982 81.8739 101.2165 148.5224 88.4705 95.2275 86.9396 85.0157 100.1302 147.7145 98.9315 136.5403 84.9342 83.9083 108.2014 136.3519 99.6704 85.3822 151.6265 153.7027 111.1368 105.5099 79.9619 98.9313 146.6574 91.254 96.898 86.8756 83.7425 149.4026 101.7281 99.2664 82.6748 84.3061 133.8395 109.9009 138.2363 98.3932 97.9329 161.4363 149.2838 106.0667 108.5234 85.6615 95.988 106.8963 146.585 81.0897 163.4525 134.1443 83.6782 93.6715 106.6314 92.3549 144.0815 100.8667 139.8768 81.7055 70.7112 127.7307 127.7556 88.6943 103.3813 140.7802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 181.1697 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6118 173.4142 178.8048 177.9255 178.8937 186.4314 185.397 184.5622 185.0526 184.9312 182.5369 178.2191 182.3715 179.5289 192.9877 170.2146 189.7825 168.6505 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 2.7037 -98.3148 103.0628 -71.2401 -172.2587 -0.3851 -174.6881 84.2934 -88.3459 97.3511 -3.6674 36.4299 -137.8731 121.1083 -139.4715 46.2255 -54.7931 -79.3513 -81.045 -81.0674 -80.2589 -6.1055 -174.6731 112.4918 -101.0405 179.2596 10.692 -62.1431 84.3246 77.7786 -90.7889 -163.6241 -17.1564 -96.5121 93.2733 31.4361 157.7965 178.0865 7.8719 -53.9652 72.3951 -0.8189 -171.0335 127.1293 -106.5104 66.2585 -103.9561 -165.7933 -39.4329 135.0853 -35.1293 -96.9665 29.3939 133.4806 -36.734 -98.5711 27.7892 -36.7947 152.9907 91.1535 -142.4861 -43.9225 145.8628 84.0257 -149.614 104.5522 -85.2303 -13.9244 -158.0806 -176.8372 -6.6197 64.6862 -79.47 -68.014 102.2035 173.5094 29.3532 7.0068 177.2244 -111.4698 104.374 -132.36 37.8576 109.1634 -34.9928 -134.0093 36.2083 107.5141 -36.6421 42.8209 -146.9615 -75.6557 140.1881 2.6066 -174.7689 94.6761 -108.0557 172.8642 -4.5112 -95.0662 62.202 -113.4187 69.2058 -21.3492 135.919 98.2111 -79.1644 -169.7194 -12.4511 176.6813 8.0308 -64.6463 80.0642 -105.5925 85.757 13.08 157.7905 -5.752 -174.4025 112.9204 -102.369 71.5957 -97.0548 -169.7318 -25.0213 -42.6158 148.7337 76.0566 -139.2329 134.1483 -34.5022 -107.1793 37.5312 134.369 -34.2816 -106.9586 37.7519 -178.9631 -9.0904 56.1558 -76.2527 95.079 -95.0482 -29.802 -162.2106 -67.0104 102.8624 168.1086 35.7 -0.4743 169.3985 -125.3554 102.2361 41.3735 -148.7538 -83.5076 144.0839 35.8044 -154.3228 -89.0766 138.5149 -134.6582 35.2146 100.4608 -31.9478 -135.9305 33.9422 99.1884 -33.2201 -104.221 78.486 -9.0732 143.751 179.3869 2.0939 -85.4653 67.3589 82.5252 -94.7678 177.673 -29.5028 -4.3971 178.3099 90.7508 -116.4251 136.313 -40.98 -128.5392 24.285 -41.0969 141.61 54.0509 -153.125 -62.9061 -176.1917 14.7662 -119.4488 80.4099 96.1194 64.8871 174.9262 -15.1721 -91.1992 -98.7937 121.6775 39.9175 94.5383 -13.6824 83.1365 -164.7256 -114.3937 133.5321 -171.8471 79.9322 176.7511 -71.111 -20.7791 -40.4963 -95.4403 13.7293 162.1747 112.4884 -88.533 -132.5687 172.4874 -78.343 70.1023 20.416 179.3946 -63.8919 -174.3796 15.9411 -120.492 88.2448 98.9603 62.0333 174.3911 -15.7035 -79.7642 -98.54 117.7777 39.8773 94.1059 -14.4976 84.979 -163.7766 -114.055 132.9589 -172.8125 78.584 178.0605 -70.695 -20.9734 -38.845 -92.5835 14.4302 166.9468 116.9298 -82.421 -132.1228 174.1388 -78.8476 73.669 23.652 -175.6988 -5.4224 -96.99 163.4952 110.8603 117.0005 25.4329 -74.0819 -126.7168 -148.5642 119.8682 20.3533 -32.2815 -99.8168 168.6156 69.1007 16.4659 41.9453 -49.6223 -149.1371 158.228 -0.9612 -120.2754 -49.9344 115.8373 145.875 112.3568 -6.9573 63.3836 -130.8447 -100.807 -123.5025 117.1834 -172.4757 -6.7039 23.3337 -163.8908 76.7951 147.136 -47.0923 -17.0546 44.2348 -75.0794 -4.7385 161.0333 -168.929 -1.0487 -94.502 163.2672 113.5211 96.1643 2.7111 -99.5198 -149.2659 -163.2956 103.2512 1.0204 -48.7258 -114.4902 152.0566 49.8258 0.0796 8.6658 -110.8922 -35.4047 156.1175 119.0795 98.8699 -20.688 54.7994 -113.6784 -150.7164 -161.944 78.4981 153.9856 -14.4922 -51.5302 -110.8014 129.6407 -154.8719 36.6504 -0.3876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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. 0.00159 0.00164 0.00192 0.00219 0.00283 0.00300 0.00315 0.00359 0.00365 0.00413 0.00485 0.00526 0.00554 0.00629 0.00646 0.00663 0.00698 0.00761 0.00786 0.00891 0.01039 0.01133 0.01332 0.01406 0.01527 0.01674 0.01758 0.01863 0.01983 0.02010 0.02249 0.02298 0.02512 0.02591 0.02691 0.02728 0.03080 0.03227 0.03334 0.03541 0.03921 0.04242 0.04277 0.04412 0.04564 0.04684 0.04891 0.05102 0.05253 0.05313 0.05372 0.05560 0.05692 0.05756 0.05772 0.05965 0.06023 0.06131 0.06222 0.06324 0.06497 0.06687 0.06854 0.06897 0.07149 0.07326 0.07483 0.07677 0.07794 0.07996 0.08145 0.08455 0.08846 0.08952 0.09126 0.09337 0.09424 0.09530 0.09670 0.10170 0.10739 0.11168 0.11292 0.11809 0.11963 0.12289 0.12389 0.12500 0.12677 0.13007 0.14101 0.25562 0.25609 Angle between quadratic step and forces= 56.36 degrees. 1 2 0.00072288 0.00000058 0.00000088 0.00000038 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 4.83157 4.79489 4.79624 4.75557 4.77104 4.82015 5.73045 5.74974 5.66818 5.74893 5.89105 5.75174 4.45530 4.46226 4.29281 4.56888 4.44749 4.45544 4.38811 4.36411 4.60354 4.41549 4.64529 4.25239 4.56521 4.54048 5.00939 4.86828 2.56065 4.41969 4.47080 4.43485 4.56372 4.54818 4.57898 4.88875 4.97170 2.55937 4.87992 4.73867 5.29035 5.21443 3.87138 4.54672 4.78987 3.93685 4.50959 4.85732 5.06267 3.92946 4.48926 4.86473 3.92949 4.52103 4.82143 5.16564 3.93539 4.81708 4.78701 3.89943 1.42325 1.34507 1.71157 1.68158 1.49442 2.17526 2.28480 1.66984 1.44398 1.73876 1.71331 2.33204 1.71511 1.69391 2.27722 1.71402 1.73908 1.68645 2.29721 2.16112 1.49072 1.41336 1.54153 1.57252 1.54821 2.37991 2.26309 1.38524 1.46656 2.28195 2.24618 1.41184 2.22637 2.40125 1.55349 1.55190 2.23175 1.86067 1.27429 2.19264 2.81675 1.90058 2.18839 1.26990 2.18899 1.68407 1.51641 1.61037 1.63590 1.71600 1.55150 1.62897 1.62560 1.68463 1.74180 2.53620 1.78043 1.88835 1.45326 1.98115 2.79998 1.63938 1.47297 2.84002 1.43765 1.42443 2.42383 1.91677 2.40832 1.59261 1.62627 1.40413 1.53804 2.35674 1.88386 2.18535 2.28150 1.67002 2.19808 1.76260 1.49124 2.65499 2.64568 1.95548 1.86765 1.38904 1.72549 2.54768 1.58016 1.68483 1.52945 1.49281 1.71034 2.58834 1.74484 2.34523 1.42047 1.43626 1.95095 2.44848 1.70583 1.52996 2.72443 2.64911 1.91426 1.89419 1.42069 1.76944 2.59340 1.53275 1.63920 1.51222 1.52680 2.57476 1.71810 1.74977 1.47823 1.46728 2.38189 1.86877 2.36648 1.69035 1.53087 2.70965 2.66433 1.91939 1.87794 1.42897 1.76656 2.59221 1.54410 1.66203 1.51738 1.48380 1.74760 2.57810 1.72668 2.38308 1.48238 1.46448 1.88847 2.37979 1.73958 1.49020 2.64638 2.68262 1.93970 1.84150 1.39560 1.72668 2.55965 1.59268 1.69119 1.51627 1.46158 2.60757 1.77549 1.73253 1.44295 1.47142 2.33594 1.91813 2.41268 1.71729 1.70925 2.81760 2.60549 1.85121 1.89409 1.49508 1.67531 1.86569 2.55839 1.41528 2.85278 2.34126 1.46046 1.63488 1.86107 1.61190 2.51470 1.76046 2.44131 1.42603 1.23414 2.22932 2.22976 1.54801 1.80434 2.45708 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4.54066 5.01044 4.86692 2.56064 4.41976 4.47082 4.43412 4.56387 4.54798 4.57924 4.88934 4.97096 2.55928 4.88007 4.73793 5.29179 5.21377 3.87128 4.54746 4.78927 3.93691 4.50985 4.85742 5.06278 3.92935 4.48919 4.86457 3.92946 4.52088 4.82184 5.16547 3.93525 4.81647 4.78708 3.89939 1.42335 1.34549 1.71104 1.68105 1.49386 2.17593 2.28504 1.66991 1.44406 1.73922 1.71302 2.33216 1.71566 1.69378 2.27708 1.71446 1.73927 1.68619 2.29722 2.16127 1.49119 1.41333 1.54120 1.57328 1.54791 2.37927 2.26288 1.38521 1.46654 2.28221 2.24599 1.41143 2.22636 2.40102 1.55369 1.55149 2.23218 1.86008 1.27414 2.19255 2.81663 1.90089 2.18858 1.27000 2.18874 1.68341 1.51577 1.60995 1.63621 1.71659 1.55205 1.62884 1.62587 1.68419 1.74230 2.53714 1.77986 1.88854 1.45412 1.98012 2.79931 1.64053 1.47236 2.84008 1.43760 1.42361 2.42329 1.91708 2.40900 1.59329 1.62546 1.40418 1.53836 2.35763 1.88331 2.18582 2.28022 1.67069 2.19827 1.76294 1.49126 2.65547 2.64474 1.95532 1.86807 1.38846 1.72591 2.54785 1.58073 1.68450 1.52986 1.49333 1.71074 2.58734 1.74376 2.34444 1.41987 1.43596 1.95153 2.44949 1.70599 1.53020 2.72424 2.64970 1.91401 1.89454 1.42106 1.76902 2.59309 1.53225 1.63848 1.51179 1.52766 2.57542 1.71867 1.74936 1.47861 1.46747 2.38227 1.86790 2.36568 1.69041 1.53074 2.70927 2.66450 1.91956 1.87795 1.42900 1.76630 2.59205 1.54453 1.66257 1.51737 1.48306 1.74782 2.57786 1.72663 2.38302 1.48206 1.46445 1.88899 2.38001 1.73979 1.49003 2.64583 2.68328 1.93992 1.84135 1.39584 1.72621 2.55928 1.59283 1.69128 1.51588 1.46103 2.60798 1.77617 1.73276 1.44314 1.47162 2.33628 1.91763 2.41201 1.71735 1.70879 2.81871 2.60457 1.85118 1.89364 1.49456 1.67469 1.86699 2.55949 1.41544 2.85325 2.34157 1.45999 1.63470 1.86111 1.61185 2.51385 1.75965 2.44073 1.42659 1.23499 2.22907 2.22970 1.54781 1.80475 2.45733 3.16256 3.13439 3.02654 3.12119 3.10518 3.12179 3.25420 3.23620 3.22115 3.22982 3.22684 3.18623 3.11072 3.18315 3.13335 3.36934 2.97197 3.31219 2.94321 3.31889 3.08997 0.04746 -1.71741 1.79986 -1.24264 -3.00751 -0.00704 -3.04955 1.46877 -1.54241 1.69827 -0.06659 0.63635 -2.40616 2.11216 -2.43400 0.80668 -0.95818 -1.38527 -1.41473 -1.41426 -1.40151 -0.10616 -3.04791 1.96554 -1.76360 3.12870 0.18695 -1.08279 1.47125 1.35617 -1.58558 -2.85532 -0.30128 -1.68320 1.62802 0.55067 2.75443 3.10889 0.13692 -0.94042 1.26334 -0.01372 -2.98569 2.22015 -1.85927 1.15705 -1.81492 -2.89226 -0.68850 2.35862 -0.61335 -1.69069 0.51307 2.32993 -0.64205 -1.71939 0.48437 -0.63980 2.67141 1.59407 -2.48536 -0.76551 2.54570 1.46835 -2.61107 1.82442 -1.48777 -0.24154 -2.75977 -3.08643 -0.11544 1.13079 -1.38743 -1.18699 1.78401 3.03023 0.51201 0.12244 3.09344 -1.94352 1.82144 -2.31057 0.66043 1.90665 -0.61157 -2.33846 0.63254 1.87876 -0.63946 0.74722 -2.56496 -1.31874 2.44622 0.04541 -3.05081 1.65102 -1.88486 3.01712 -0.07911 -1.66046 1.08685 -1.97753 1.20943 -0.37192 2.37538 1.71340 -1.38282 -2.96417 -0.21687 3.08344 0.14023 -1.12742 1.39702 -1.84254 1.49743 0.22979 2.75422 -0.09967 -3.04288 1.97266 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-0.27442 -1.39146 -1.72018 2.05554 0.69589 1.64232 -0.25331 1.48240 -2.85880 -1.99096 2.32077 -3.01599 1.37157 3.10728 -1.23392 -0.36608 -0.67770 -1.61556 0.25210 2.91466 2.04179 -1.43806 -2.30561 3.03971 -1.37580 1.28675 0.41388 -3.06597 -0.09530 -1.69445 2.85262 1.93366 2.04151 0.44236 -1.29375 -2.21271 -2.59361 2.09042 0.35431 -0.56465 -1.74283 2.94120 1.20509 0.28613 0.73068 -0.86847 -2.60459 2.75964 -0.01629 -2.09813 -0.87052 2.02340 2.54750 1.96170 -0.12014 1.10747 -2.28180 -1.75770 -2.15492 2.04642 -3.00915 -0.11523 0.40887 -2.86019 1.34115 2.56876 -0.82051 -0.29641 0.77339 -1.30846 -0.08084 2.81307 -2.94601 -0.01913 -1.64931 2.84954 1.98081 1.67851 0.04833 -1.73600 -2.60473 -2.85013 1.80288 0.01855 -0.85018 -1.99895 2.65405 0.86972 0.00099 0.15106 -1.93521 -0.61841 2.72379 2.07687 1.72493 -0.36135 0.95546 -1.98553 -2.63245 -2.82718 1.36973 2.68653 -0.25445 -0.90137 -1.93496 2.26195 -2.70443 0.63777 -0.00915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.006278 0.000723 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.157241e-07 0.000000 2.556755 0.000000 4.154256 3.818566 0.000000 2.537344 3.326803 6.095313 0.000000 4.032889 6.010524 6.626422 3.822539 0.000000 2.538061 3.173958 5.867045 3.354232 6.019157 0.000000 4.114819 5.883176 6.299335 6.082004 6.580379 3.803888 0.000000 2.516538 5.068449 5.770378 3.860835 3.277299 3.820733 3.316874 0.000000 3.873321 5.514025 8.016590 3.219051 4.875221 3.201165 4.876072 3.444608 0.000000 2.524728 3.837016 3.109793 5.060828 5.500825 3.868139 3.223280 3.273369 5.744345 0.000000 4.138272 3.247366 4.782467 5.731005 8.168445 3.178247 4.750514 5.922630 6.366111 3.834076 0.000000 2.550714 3.805934 3.357489 3.844835 3.290775 5.079777 5.783742 3.530363 5.862347 3.241017 5.958231 0.000000 3.913992 3.212144 4.879109 3.244557 4.868791 5.562740 8.016079 5.853472 6.425254 5.676506 6.441207 3.376888 0.000000 3.032422 3.814364 4.769952 5.123388 6.724074 2.436088 2.458183 3.943972 5.024319 2.338798 2.346823 5.013205 6.525476 0.000000 5.579258 5.969795 6.782111 7.414916 9.149268 4.197892 3.320505 6.102494 6.629518 4.594903 3.188318 7.563746 8.956022 2.582342 0.000000 5.290467 5.795728 5.410183 7.579958 8.702621 4.871763 3.245417 5.801046 7.336011 3.466108 3.377891 6.676764 8.561847 2.507599 2.048646 0.000000 3.042631 4.963555 6.570147 4.232763 5.379269 2.336578 2.250270 2.415805 2.650853 3.746113 4.758302 5.217513 6.776705 2.799532 4.354161 4.825433 0.000000 5.290403 6.746054 8.752862 5.905529 7.398822 3.602912 3.476317 4.638513 3.302363 5.920935 5.861841 7.597099 8.772670 4.315676 4.568753 5.827861 2.406022 0.000000 5.408181 7.470258 8.880532 6.140210 6.467709 4.658420 3.319165 3.792300 3.413092 5.879994 7.047693 7.239026 8.984061 5.017899 5.716143 6.411145 2.534693 2.083293 0.000000 2.999470 5.057470 6.790271 2.353508 2.322087 4.146754 5.368273 2.402717 2.576183 5.025617 6.847060 3.903607 4.891978 5.418438 7.663181 7.696602 3.594626 5.357917 4.793306 0.000000 5.270637 6.931084 9.021385 3.667479 3.441559 5.930585 7.401176 4.598035 3.345895 7.409811 8.887248 5.969370 6.154039 7.601605 9.653205 9.934939 5.433082 6.504589 5.873595 2.386371 0.000000 5.402849 7.596940 9.079555 4.740443 3.361557 6.131587 6.447110 3.767337 3.446030 6.990224 9.034192 6.063913 7.275135 7.295139 9.184974 9.350099 4.838714 5.878007 4.641820 2.570381 2.079382 0.000000 3.042205 4.162955 5.436266 2.357717 2.309388 5.094475 6.782973 3.904119 4.880790 5.023271 6.898150 2.406792 2.587017 6.072996 8.616772 8.235995 5.412661 7.509658 7.205042 2.679049 4.077489 4.860286 0.000000 5.293884 5.918132 7.462058 3.658052 3.460709 6.951386 9.000120 5.976284 6.126829 7.393968 8.918079 4.593851 3.354231 8.306666 10.795080 10.557927 7.384419 9.199574 8.884030 4.098386 4.121955 5.543412 2.375612 0.000000 5.458471 6.163442 6.555301 4.747474 3.365340 7.639201 9.079671 6.066024 7.266918 6.983483 9.115853 3.787285 3.450539 8.427131 11.005789 10.378960 7.897619 10.019936 9.510612 4.877000 5.522325 6.377975 2.574304 2.079396 0.000000 3.117411 2.357646 2.271655 4.254312 5.418650 4.996837 6.606264 5.235056 6.792568 3.687942 4.837397 2.423093 2.630910 4.931321 7.295833 6.470737 6.078977 8.264151 8.486528 5.435485 7.415301 7.915879 3.653991 5.466656 4.907350 0.000000 5.344752 3.610203 3.491356 5.922012 7.450312 6.753071 8.767621 7.601674 8.761842 5.834949 5.931934 4.644879 3.322702 6.787341 8.842993 8.052849 8.240518 10.255860 10.715903 7.530917 9.238541 10.041734 5.427593 6.567159 5.989528 2.392425 0.000000 5.521685 4.703020 3.322381 6.240401 6.609589 7.532654 8.922766 7.302008 9.064997 5.808436 7.121625 3.859311 3.478410 7.373885 9.650579 8.574273 8.518239 10.768185 10.828631 7.319171 9.018931 9.629784 4.950017 6.042258 4.851678 2.551391 2.082519 0.000000 3.043688 2.361327 2.417750 5.072306 6.722126 3.803940 4.886281 5.037384 6.515057 2.365848 2.415017 3.934049 4.935223 2.759357 4.743380 3.908065 4.951731 6.838747 7.409277 6.042117 8.282195 8.402644 5.408520 7.554654 7.295285 2.733537 4.200968 4.938226 0.000000 5.520125 3.946209 3.314529 7.197397 9.081036 5.862754 7.002099 7.582066 8.842928 4.675801 3.248690 6.041998 6.325295 4.767122 5.814873 4.930741 7.307555 8.893523 9.725803 8.494905 10.645127 10.916704 7.524548 9.426560 9.053719 4.146722 4.186860 5.439890 2.549087 0.000000 5.379413 4.688145 3.612048 7.523580 9.005858 5.544315 5.594267 6.905263 8.488602 3.778086 2.864893 6.154497 7.345562 3.703038 4.314359 3.043006 6.457168 7.925670 8.641465 8.331798 10.622451 10.513160 7.894839 10.070155 9.667292 4.961699 5.788585 6.599865 2.533179 2.063490 0.000000 4.810781 4.327556 5.020263 4.356414 5.006745 6.750850 8.826764 6.486575 7.469279 6.255349 7.467937 3.511240 1.354361 7.464391 9.947003 9.333676 7.747827 9.865807 9.884649 5.608887 6.783576 7.823747 2.989038 3.368095 2.764330 3.024294 3.378630 2.827837 5.672711 6.909967 7.968601 0.000000 4.770117 6.708134 8.838377 4.339311 5.027829 4.299159 4.992078 3.581255 1.355036 6.334605 7.377510 6.513919 7.477624 5.743206 7.169046 7.843448 3.024467 3.301798 2.715464 2.987812 3.355506 2.763865 5.607519 6.773990 7.829593 7.776329 9.869710 9.985713 7.470088 9.879999 9.331169 8.407037 0.000000 H2Mo7S24(4-) 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:-.1568,-.0214,.0338;.9298,1.5586,1.7248;2.1478,3.0354,-1.5792;-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;1.6996,-.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;-4.364,3.3325,-.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;-2.2148,4.2948,.5619;-2.5232,-4.105,.7256; 0.0475225 0.0434676 0.0255981 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 940 940 940 940 940 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -10034.1580715845 -10034.1580715846 -0.000000000106 -10034.1580715848 -0.000000000156 -10034.1580716 3 -0.0000 9.700125151340e+03 -4.909347109921e+04 1.675410186689e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 102987869 LenY= 102059537 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. -0.0000 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. 9800 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 104857600 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= 34 NMatS0= 34 NMatT0= 0 NMatD0= 34 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= 34 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. Defaulting to unpruned grid for atomic number 42. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.88D-13 1.00D-09 XBig12= 1.02D+05 1.50D+02. AX will form 34 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.88D-13 1.00D-09 XBig12= 1.52D+05 4.58D+01. 102 vectors produced by pass 2 Test12= 2.88D-13 1.00D-09 XBig12= 5.18D+03 4.81D+00. 99 vectors produced by pass 3 Test12= 2.88D-13 1.00D-09 XBig12= 1.64D+02 7.69D-01. 99 vectors produced by pass 4 Test12= 2.88D-13 1.00D-09 XBig12= 3.94D+00 1.10D-01. 99 vectors produced by pass 5 Test12= 2.88D-13 1.00D-09 XBig12= 1.90D-02 6.75D-03. 99 vectors produced by pass 6 Test12= 2.88D-13 1.00D-09 XBig12= 1.49D-04 3.87D-04. 81 vectors produced by pass 7 Test12= 2.88D-13 1.00D-09 XBig12= 4.78D-07 1.97D-05. 30 vectors produced by pass 8 Test12= 2.88D-13 1.00D-09 XBig12= 1.55D-09 9.93D-07. 3 vectors produced by pass 9 Test12= 2.88D-13 1.00D-09 XBig12= 4.44D-12 6.50D-08. 3 vectors produced by pass 10 Test12= 2.88D-13 1.00D-09 XBig12= 1.26D-14 2.77D-09. 1 vectors produced by pass 11 Test12= 2.88D-13 1.00D-09 XBig12= 8.98D-17 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.41D-13 Solved reduced A of dimension 820 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 854.95 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 31.8486 36.1346 38.2902 45.0167 46.6123 55.0402 55.8995 69.7920 78.3781 83.3753 86.6313 99.2008 100.8858 102.9478 105.8956 109.5372 116.1187 118.6580 121.6380 127.3383 129.9595 133.5081 137.3164 141.2575 146.3942 148.9709 151.9222 155.8635 159.2101 164.2953 168.8790 171.6289 179.0327 181.5287 191.0741 194.0103 199.8344 208.2905 213.0951 216.9478 220.2615 225.9542 231.0199 237.4703 238.8214 242.0486 244.1908 245.9035 247.6382 251.7580 252.3583 259.6741 266.0931 271.0501 276.8367 283.5526 290.0710 301.7396 305.4737 310.4660 314.0091 315.4004 319.6182 321.6945 326.2902 332.7242 341.6387 343.5847 352.5263 355.7920 363.0662 368.5164 374.8704 384.7150 404.0231 408.9633 420.5933 428.4890 440.7734 441.7836 458.8639 487.3214 509.5981 512.1969 519.3645 522.5601 524.3177 541.3559 542.7023 635.1908 651.8379 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0.432946e+00 -0.363566 -0.837142 77 0.417290e+00 -0.379562 -0.873973 78 0.407114e+00 -0.390284 -0.898663 79 0.391957e+00 -0.406761 -0.936602 80 0.390746e+00 -0.408105 -0.939697 81 0.371020e+00 -0.430603 -0.991500 82 0.341033e+00 -0.467203 -1.075775 83 0.319757e+00 -0.495180 -1.140194 84 0.317388e+00 -0.498409 -1.147629 85 0.310972e+00 -0.507279 -1.168054 86 0.308164e+00 -0.511218 -1.177122 87 0.306634e+00 -0.513380 -1.182101 88 0.292287e+00 -0.534190 -1.230018 89 0.291190e+00 -0.535824 -1.233779 0.456858e+21 20.659781 47.570904 1 0.701936e+01 0.846297 1.948672 2 0.624932e+01 0.795833 1.832473 3 0.592734e+01 0.772860 1.779576 4 0.512137e+01 0.709387 1.633423 5 0.496443e+01 0.695870 1.602299 6 0.428707e+01 0.632161 1.455604 7 0.422955e+01 0.626294 1.442095 8 0.349719e+01 0.543719 1.251959 9 0.317535e+01 0.501792 1.155419 10 0.301888e+01 0.479846 1.104886 11 0.292677e+01 0.466388 1.073898 12 0.262868e+01 0.419738 0.966483 13 0.259446e+01 0.414048 0.953380 14 0.255414e+01 0.407245 0.937715 15 0.249928e+01 0.397814 0.916001 16 0.243567e+01 0.386618 0.890220 17 0.233105e+01 0.367551 0.846317 18 0.229386e+01 0.360567 0.830236 19 0.225225e+01 0.352617 0.811932 20 0.217824e+01 0.338106 0.778519 21 0.214645e+01 0.331722 0.763817 22 0.210547e+01 0.323349 0.744539 23 0.206392e+01 0.314694 0.724609 24 0.202337e+01 0.306075 0.704764 25 0.197391e+01 0.295328 0.680017 26 0.195044e+01 0.290132 0.668054 27 0.192457e+01 0.284334 0.654703 28 0.189162e+01 0.276834 0.637435 29 0.186498e+01 0.270675 0.623252 30 0.182668e+01 0.261663 0.602501 31 0.179423e+01 0.253879 0.584577 32 0.177564e+01 0.249355 0.574162 33 0.172858e+01 0.237691 0.547303 34 0.171364e+01 0.233919 0.538618 35 0.166030e+01 0.220186 0.506996 36 0.164501e+01 0.216170 0.497749 37 0.161612e+01 0.208475 0.480031 38 0.157727e+01 0.197905 0.455694 39 0.155667e+01 0.192197 0.442550 40 0.154087e+01 0.187767 0.432349 41 0.152776e+01 0.184056 0.423805 42 0.150622e+01 0.177889 0.409605 43 0.148803e+01 0.172612 0.397455 44 0.146610e+01 0.166165 0.382608 45 0.146168e+01 0.164851 0.379584 46 0.145132e+01 0.161764 0.372475 47 0.144462e+01 0.159753 0.367844 48 0.143935e+01 0.158166 0.364191 49 0.143410e+01 0.156578 0.360535 50 0.142195e+01 0.152883 0.352026 51 0.142021e+01 0.152353 0.350807 52 0.139981e+01 0.146069 0.336336 53 0.138294e+01 0.140805 0.324215 54 0.137054e+01 0.136891 0.315204 55 0.135670e+01 0.132482 0.305052 56 0.134144e+01 0.127570 0.293741 57 0.132740e+01 0.123002 0.283224 58 0.130403e+01 0.115286 0.265456 59 0.129698e+01 0.112935 0.260042 60 0.128788e+01 0.109875 0.252997 61 0.128162e+01 0.107761 0.248129 62 0.127921e+01 0.106943 0.246246 63 0.127206e+01 0.104507 0.240636 64 0.126862e+01 0.103331 0.237928 65 0.126119e+01 0.100779 0.232053 66 0.125120e+01 0.097325 0.224100 67 0.123810e+01 0.092756 0.213579 68 0.123535e+01 0.091791 0.211356 69 0.122319e+01 0.087495 0.201465 70 0.121894e+01 0.085982 0.197982 71 0.120980e+01 0.082715 0.190458 72 0.120325e+01 0.080356 0.185027 73 0.119591e+01 0.077699 0.178908 74 0.118514e+01 0.073769 0.169859 75 0.116593e+01 0.066674 0.153523 76 0.116139e+01 0.064980 0.149621 77 0.115125e+01 0.061171 0.140851 78 0.114478e+01 0.058722 0.135213 79 0.113532e+01 0.055118 0.126914 80 0.113457e+01 0.054832 0.126256 81 0.112262e+01 0.050233 0.115665 82 0.110523e+01 0.043453 0.100054 83 0.109350e+01 0.038820 0.089385 84 0.109223e+01 0.038314 0.088221 85 0.108882e+01 0.036954 0.085090 86 0.108734e+01 0.036364 0.083732 87 0.108654e+01 0.036044 0.082995 88 0.107916e+01 0.033088 0.076187 89 0.107861e+01 0.032865 0.075675 0.100000e+01 0.000000 0.000000 0.218075e+10 9.338607 21.502937 0.119353e+09 8.076832 18.597592 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6822 -0.3328 1.0441 1.2909 -744.9556 -737.3373 -530.7491 -0.4466 -4.1325 0.2395 -73.9416 -66.3233 140.2649 -0.4466 -4.1325 0.2395 62.5033 -17.5860 -6.0805 2.6429 4.4400 26.1664 4.2238 0.3623 17.3884 -14.0466 -29824.1232 -27607.1711 -4022.7400 62.2259 -227.8963 -53.8758 42.8229 13.9339 -1.5597 -9454.7024 -5009.1208 -4652.7652 -42.1017 58.9467 -2.2734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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