Gaussian 16 GINC-C0237 RABBANI15 Checking optimization ES64L-G16RevC.02 25-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 102 C1[X(H5Mo7S24)] C1[X(H5Mo7S24)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.140000000001 -1 1 AuxInfo=1/1/N:1;17;22;2;7;12;27;6;9;11;15;14;3;4;5;8;10;13;16;18;19;20;21;23;24;25;26;28;29;30;31/CRV:;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;/rA:36nMoMoS1SS1SMoS1SS1SMoS1S3SS1MoS1SS1S1MoS3SS1S1MoS3SS1S1HHHHH/rB:;s1;s2;s2;s2;;s1;;s7;s7;;s1;s12;s12;s12;s14;s7;s7s17;s17;s17;s4;s1s12s22;s12s22;s22;s22;s9;s1s2s27;s2s27;s27;s27;s9;s11;s6;s14;s15;/rC:-.002,.063,-.815;2.782,2.468,.43;.473,1.803,-1.962;1.026,3.661,1.166;4.267,2.837,1.895;3.159,4.008,-1.424;.526,-3.601,.065;1.34,-1.549,-1.597;2.718,-2.663,1.376;.385,-5.262,1.388;2.192,-4.779,-1.279;-3.655,1.27,.116;-2.042,-.61,-1.467;-3.617,-.94,1.531;-4.52,2.39,1.716;-5.256,.39,-1.025;-2.719,-2.868,.089;-.45,-1.864,1.198;-1.208,-3.879,-1.444;-4.505,-2.879,-1.085;-2.92,-4.321,1.648;-1.172,3.774,-.027;-1.212,1.419,1.032;-2.892,2.881,-1.391;-.358,5.153,-1.473;-2.241,4.891,1.433;3.965,-.823,.042;1.862,.363,1.065;3.931,1.1,-1.256;4.788,-2.241,-1.35;5.427,-.461,1.551;3.512,-3.677,.97;2.602,-3.785,-2.095;2.444,5.053,-.953;-2.557,-.685,2.329;-3.568,2.906,2.453;/R:/0/N:7,17,27,1,12,2,22,11,10,18,20,21,9,30,31,3,8,13,15,16,6,5,25,26,19,14,29,24,4,28,23/E:(9,10)(11,12)(14,15)(16,17,18)(23,24)/CRV:9.1,10.1,11.1,12.1,14.1,15.1,16.1,17.1,18.1,20.1,22.1,23.1,24.1,26.3,30.3,31.3 g16 H 0 nprocshared=28 mem=110gb chk=01.chk #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventional 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=28,116=2/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 98 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 1 1 1 1 1 97.9055000 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 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 1 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 -0.0000000 -0.0000000 -0.0000000 (Enter /apps/gaussian/g16c02/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 1 1 1 1 1 2 2 2 2 2 4 6 7 7 7 7 7 9 9 11 12 12 12 12 12 14 14 15 17 17 17 17 22 22 22 22 27 27 27 27 3 8 13 23 28 4 5 6 28 29 22 34 9 10 11 18 19 27 32 33 14 15 16 23 24 17 35 36 18 19 20 21 23 24 25 26 28 29 30 31 2.1375 2.2385 2.2449 2.5912 2.6644 2.2469 2.1184 2.4395 2.3834 2.4565 2.5034 1.351 2.7209 2.1282 2.4433 2.292 2.3154 2.5923 1.3504 1.3498 2.6245 2.136 2.1539 2.6133 2.3342 2.5696 1.3511 1.3099 2.7178 2.3781 2.1373 2.1406 2.5825 2.3699 2.1576 2.1265 2.6222 2.3203 2.1507 2.132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 8 8 8 13 13 23 4 4 4 4 5 5 5 6 6 28 2 2 9 9 9 9 10 10 10 11 11 18 7 7 27 7 14 14 14 14 15 15 15 16 16 23 12 12 17 12 14 14 14 14 18 18 18 19 19 20 7 7 4 4 4 4 23 23 23 24 24 25 1 1 12 12 9 9 9 9 28 28 28 29 29 30 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 6 7 7 7 7 7 7 7 7 7 7 9 9 9 11 12 12 12 12 12 12 12 12 12 12 14 14 14 15 17 17 17 17 17 17 17 17 17 17 18 19 22 22 22 22 22 22 22 22 22 22 23 23 23 24 27 27 27 27 27 27 27 27 27 27 28 28 28 29 8 13 23 28 13 23 28 23 28 28 5 6 28 29 6 28 29 28 29 29 22 34 10 11 18 19 11 18 19 18 19 19 27 32 32 33 15 16 23 24 16 23 24 23 24 24 17 35 35 36 18 19 20 21 19 20 21 20 21 21 17 17 23 24 25 26 24 25 26 25 26 26 12 22 22 22 28 29 30 31 29 30 31 30 31 31 2 27 27 27 105.398 106.8657 93.4554 97.5569 103.1462 154.9311 84.7308 86.535 150.9776 76.3972 103.2284 91.9795 94.5882 152.3835 107.896 103.8971 104.1091 145.0525 75.9745 82.6209 123.6447 98.1378 91.3125 83.2193 81.003 163.48 90.621 104.831 105.1782 158.0728 95.4089 95.4083 112.5985 94.0117 95.4757 100.6383 92.4953 87.268 81.1119 157.5981 108.06 94.9402 104.7196 154.6633 100.5408 83.1871 109.5309 99.8387 101.4716 109.4931 77.6194 154.5251 91.1506 93.8863 83.6635 157.47 91.8317 100.0592 103.9208 108.5473 82.752 90.2676 77.1158 153.4433 90.9731 97.9261 83.1746 149.7141 100.9339 97.407 103.1936 108.3046 99.0241 100.235 85.5688 97.2221 74.6021 150.3502 92.8178 94.9426 80.3077 149.0482 101.3638 100.9504 105.3827 107.9163 100.4571 103.5844 89.1947 94.8439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3 3 8 8 13 13 28 28 3 3 8 8 13 13 23 23 5 6 28 29 4 5 28 29 4 4 5 5 6 6 29 29 4 5 6 28 2 2 2 2 10 10 11 11 18 18 19 19 9 10 18 19 9 10 11 19 9 10 11 18 7 7 7 7 32 32 32 32 15 15 16 16 23 23 24 24 14 16 23 24 14 14 15 15 16 16 24 24 14 15 16 23 12 12 12 12 35 35 35 35 14 19 20 21 14 18 20 21 4 4 24 24 25 25 26 26 4 23 25 26 9 9 29 29 30 30 31 31 9 28 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 4 4 4 4 6 6 6 6 28 28 28 28 28 28 28 28 29 29 29 29 22 22 22 22 9 9 9 9 9 9 9 9 11 11 11 11 18 18 18 18 19 19 19 19 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 15 15 15 15 23 23 23 23 23 23 23 23 24 24 24 24 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 29 29 29 29 12 22 12 22 12 22 12 22 2 27 2 27 2 27 2 27 22 22 22 22 34 34 34 34 1 27 1 27 1 27 1 27 27 27 27 27 23 24 25 26 27 32 27 32 27 32 27 32 33 33 33 33 17 17 17 17 17 17 17 17 28 29 30 31 28 29 30 31 17 35 17 35 17 35 17 35 36 36 36 36 1 22 1 22 1 22 1 22 22 22 22 22 18 19 20 21 18 19 20 21 7 7 7 7 7 7 7 7 1 12 1 12 1 12 1 12 12 12 12 12 1 2 1 2 1 2 1 2 2 2 2 2 93.292 6.205 -127.5177 145.3954 -13.4184 -100.5054 -169.7615 103.1515 4.704 -87.0091 109.5813 17.8682 -142.687 125.5999 -87.0411 -178.7542 179.6669 70.7631 -74.8839 7.9609 17.5236 -87.0589 118.4291 172.375 73.9897 177.6564 178.8432 -77.4901 -26.1082 77.5585 -78.3788 25.2879 -114.7569 73.5684 178.8638 -28.9743 74.6942 31.6085 -77.1983 174.1685 166.3599 68.7282 75.8904 -21.7413 -88.8311 173.5372 -10.265 -107.8967 -79.0434 -170.2914 -34.8588 84.399 -175.5244 -86.552 139.9909 20.733 -100.1759 83.3205 175.4391 -23.6627 77.0033 43.8088 -74.2854 177.45 173.6662 140.4716 22.3774 -85.8872 177.5754 -76.4213 69.6017 175.605 -87.8113 18.192 -41.7936 64.2098 90.2015 178.14 8.9131 -75.3246 87.7161 -172.6039 179.4762 -80.8438 24.0129 123.6929 -76.2519 23.4281 -71.5348 67.5293 179.5486 -25.8121 89.5452 45.8846 -70.7518 -179.4299 -15.3464 -59.0069 -175.6434 75.6786 177.1862 -20.1975 -121.206 83.6083 62.5433 19.8187 177.3618 -70.5027 -86.7544 174.8578 75.3323 -23.0555 -17.6777 -116.0655 177.5131 79.1253 68.2615 26.1446 175.6234 -73.5357 -90.5511 168.8842 73.5011 -27.0636 -21.6567 -122.2214 177.3971 76.8324 58.6707 26.2946 174.846 -72.9314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00267 0.00438 0.00568 0.00590 0.00655 0.00769 0.00972 0.01198 0.01441 0.01695 0.02076 0.02315 0.02391 0.02550 0.02802 0.03031 0.03421 0.03704 0.03896 0.04078 0.04310 0.04646 0.05172 0.05638 0.05767 0.06089 0.06177 0.06820 0.07001 0.07359 0.07805 0.08002 0.08275 0.08513 0.08630 0.08824 0.09202 0.09445 0.09627 0.09822 0.10101 0.10251 0.10609 0.10644 0.10876 0.11030 0.11407 0.11443 0.11761 0.11967 0.12272 0.12493 0.12609 0.13010 0.13246 0.13270 0.13553 0.13709 0.14206 0.14429 0.14630 0.14783 0.14971 0.15385 0.15440 0.15624 0.15913 0.16069 0.16257 0.16536 0.16561 0.16985 0.17344 0.17438 0.18084 0.18644 0.19101 0.19380 0.19983 0.21348 0.22106 0.23264 0.23308 0.23607 0.23966 0.24272 0.24589 0.24791 0.25259 0.25515 0.25583 0.25621 0.25776 0.25842 0.25947 0.26663 0.28140 0.29404 0.32590 0.71520 0.82128 -3.54795857e-08 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 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 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 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1.70881 1.47110 2.67865 1.71593 1.66401 1.74845 1.88153 1.57823 1.67972 1.48945 1.69368 1.29277 2.60966 1.61736 1.68864 1.40920 2.56516 1.80183 1.73621 1.84307 1.89123 1.72634 1.79234 1.53847 1.65055 1.54308 0.05330 -1.95536 2.83804 -0.27550 -1.76528 -2.99612 1.79728 0.03832 -1.53426 1.91721 0.34463 -2.48684 2.22376 -1.56323 -3.13582 3.10686 1.19611 -1.35401 0.06347 0.44438 -1.36608 2.17766 -3.14111 1.32505 3.11507 3.12994 -1.36323 -0.40307 1.38695 -1.33929 0.45073 -1.97357 1.26743 3.11495 -0.51251 1.36588 0.64059 -1.33152 3.05558 2.90837 1.19804 1.29091 -0.41943 -1.55873 3.01412 -0.28285 -1.99319 -1.34274 -2.98832 -0.57807 1.43946 -3.07000 -1.46130 2.44061 0.41310 -1.69277 1.39741 3.06105 -0.45932 1.38797 0.76967 -1.21720 -3.11693 3.08680 2.46850 0.48163 -1.41810 3.12236 -1.34377 1.47241 -2.99371 -1.66953 0.14753 -1.46590 0.35116 1.42820 2.87200 0.01159 -1.52300 1.68110 -2.92261 3.06354 -1.54017 1.68232 -2.92139 -1.42288 0.25660 -0.47739 1.17706 2.87550 -0.27683 1.48904 0.64293 -1.21887 -3.11250 -0.26930 -1.11541 -2.97721 1.41235 3.11281 -0.39628 -2.05928 1.38521 1.22502 0.39603 3.04580 -1.29654 -1.53366 -3.10305 1.33223 -0.23716 -0.24762 -1.81701 3.06865 1.49926 0.98146 0.27299 2.94948 -1.42788 -1.59126 2.96894 1.24786 -0.47512 -0.37830 -2.10128 3.06263 1.33965 1.07213 0.47200 3.02915 -1.29543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000619 0.000112 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.769579e-08 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 1 1 1 1 1 2 2 2 2 2 4 6 7 7 7 7 7 9 9 11 12 12 12 12 12 14 14 15 17 17 17 17 22 22 22 22 27 27 27 27 3 8 13 23 28 4 5 6 28 29 22 34 9 10 11 18 19 27 32 33 14 15 16 23 24 17 35 36 18 19 20 21 23 24 25 26 28 29 30 31 2.1439 2.1888 2.3308 2.5582 2.5636 2.2667 2.1079 2.425 2.4096 2.4308 2.4492 1.352 2.7186 2.1123 2.4086 2.3112 2.2962 2.5817 1.3514 1.3509 2.8048 2.4022 2.1234 2.5827 2.2603 2.5102 1.3517 1.3502 2.6702 2.4007 2.1413 2.1214 2.631 2.4536 2.1467 2.1214 2.6136 2.328 2.1432 2.1225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 8 8 8 13 13 23 4 4 4 4 5 5 5 6 6 28 2 2 9 9 9 9 10 10 10 11 11 18 7 7 27 7 14 14 14 14 15 15 15 16 16 23 12 12 17 12 14 14 14 14 18 18 18 19 19 20 7 7 4 4 4 4 23 23 23 24 24 25 1 1 12 12 9 9 9 9 28 28 28 29 29 30 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 6 7 7 7 7 7 7 7 7 7 7 9 9 9 11 12 12 12 12 12 12 12 12 12 12 14 14 14 15 17 17 17 17 17 17 17 17 17 17 18 19 22 22 22 22 22 22 22 22 22 22 23 23 23 24 27 27 27 27 27 27 27 27 27 27 28 28 28 29 8 13 23 28 13 23 28 23 28 28 5 6 28 29 6 28 29 28 29 29 22 34 10 11 18 19 11 18 19 18 19 19 27 32 32 33 15 16 23 24 16 23 24 23 24 24 17 35 35 36 18 19 20 21 19 20 21 20 21 21 17 17 23 24 25 26 24 25 26 25 26 26 12 22 22 22 28 29 30 31 29 30 31 30 31 31 2 27 27 27 107.1605 104.5234 94.0341 100.5581 98.0697 157.3484 90.9448 83.86 149.3855 77.0859 102.2446 92.3321 93.3012 152.5251 108.4803 103.3281 105.1015 145.6639 76.6044 83.0262 119.5539 97.6922 94.6542 82.7823 79.7345 159.5533 93.2286 104.6326 105.7669 155.8527 96.8207 93.8451 115.9277 94.2404 95.3032 100.6675 78.3202 83.5209 80.0984 169.2837 93.0967 83.6079 102.8047 163.6193 106.9655 89.4039 103.4893 97.4547 101.8213 99.4941 77.7655 151.5541 89.0714 100.4686 82.9774 152.0377 98.3305 98.6785 102.894 108.3505 83.1655 89.8296 77.4233 155.8958 94.1473 97.9095 84.2894 153.4709 98.3206 95.3398 100.1815 107.803 90.4276 96.2415 85.339 97.0392 74.0695 149.5198 92.665 96.7546 80.7416 146.9723 103.2364 99.4784 105.6012 108.3604 98.9087 102.6907 88.1484 94.5713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3 3 8 8 13 13 28 28 3 3 8 8 13 13 23 23 5 6 28 29 4 5 28 29 4 4 5 5 6 6 29 29 4 5 6 28 2 2 2 2 10 10 11 11 18 18 19 19 9 10 18 19 9 10 11 19 9 10 11 18 7 7 7 7 32 32 32 32 15 15 16 16 23 23 24 24 14 16 23 24 14 14 15 15 16 16 24 24 14 15 16 23 12 12 12 12 35 35 35 35 14 19 20 21 14 18 20 21 4 4 24 24 25 25 26 26 4 23 25 26 9 9 29 29 30 30 31 31 9 28 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 4 4 4 4 6 6 6 6 28 28 28 28 28 28 28 28 29 29 29 29 22 22 22 22 9 9 9 9 9 9 9 9 11 11 11 11 18 18 18 18 19 19 19 19 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 15 15 15 15 23 23 23 23 23 23 23 23 24 24 24 24 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 29 29 29 12 22 12 22 12 22 12 22 2 27 2 27 2 27 2 27 22 22 22 22 34 34 34 34 1 27 1 27 1 27 1 27 27 27 27 27 23 24 25 26 27 32 27 32 27 32 27 32 33 33 33 33 17 17 17 17 17 17 17 17 28 29 30 31 28 29 30 31 17 35 17 35 17 35 17 35 36 36 36 36 1 22 1 22 1 22 1 22 22 22 22 22 18 19 20 21 18 19 20 21 7 7 7 7 7 7 7 7 1 12 1 12 1 12 1 12 12 12 12 12 1 2 1 2 1 2 1 2 2 2 2 88.4179 3.0599 -112.0266 162.6154 -15.7794 -101.1374 -171.6614 102.9806 2.194 -87.9077 109.8466 19.745 -142.482 127.4163 -89.5643 -179.6659 178.0105 68.5313 -77.5829 3.6346 25.4546 -78.2793 124.7658 -179.9791 75.9197 178.4772 179.3335 -78.109 -23.0959 79.4616 -76.7352 25.8223 -113.0767 72.6162 178.473 -29.3622 78.2622 36.7039 -76.2841 175.0792 166.6361 68.6404 73.9625 -24.0333 -89.31 172.6943 -16.2092 -114.205 -76.9302 -171.2186 -33.1169 82.4709 -175.9018 -83.7275 139.8315 23.671 -96.99 80.0631 175.3825 -26.3205 79.5285 44.0961 -69.7376 -178.5851 176.8651 141.4327 27.599 -81.2485 178.8899 -76.996 84.3591 -171.5267 -95.6596 8.4546 -83.9435 20.1706 81.8412 164.5692 0.6728 -87.2528 96.3112 -167.4614 175.5199 -88.2527 96.3771 -167.3955 -81.5247 14.7027 -27.4015 67.4457 164.7568 -15.8617 85.3185 36.8403 -69.8322 -178.3262 -15.4313 -63.9095 -170.5819 80.924 178.3503 -22.7084 -117.9979 79.3668 70.1898 22.6938 174.51 -74.2881 -87.8689 -177.7896 76.3314 -13.5893 -14.1888 -104.1095 175.8237 85.9029 56.2356 15.6417 168.989 -81.8165 -91.1693 170.1144 71.4962 -27.2201 -21.678 -120.3943 175.4762 76.7599 61.4325 27.0416 173.5551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 35 36 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 3 4 5 6 8 9 10 11 13 14 15 16 18 19 20 21 23 24 25 26 28 29 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 2 7 12 17 22 27 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 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 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 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 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 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 13 16 No pseudopotential on this center. 14 16 No pseudopotential on this center. 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 16 No pseudopotential on this center. 21 16 No pseudopotential on this center. 22 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 23 16 No pseudopotential on this center. 24 16 No pseudopotential on this center. 25 16 No pseudopotential on this center. 26 16 No pseudopotential on this center. 27 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 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7.785969 7.472688 8.513950 8.849537 9.992034 2.402248 4.727486 3.302959 0.000000 5.363167 8.432029 6.013388 7.411747 10.235232 9.166191 7.171140 6.803533 8.808265 8.371326 9.106322 2.123434 3.393659 3.321388 3.291032 0.000000 4.302967 7.775885 6.206173 7.715560 9.258695 9.291085 3.317077 4.605539 5.532688 4.050698 5.436834 4.177644 3.010954 2.510243 5.604351 4.395966 0.000000 2.910575 5.565012 5.035143 5.816183 6.776703 7.465389 2.311209 3.371807 3.239291 3.502857 4.615433 4.454185 3.362828 3.254319 5.657560 5.744877 2.670234 0.000000 4.309769 7.782111 6.082578 8.351754 9.312174 9.078543 2.296193 3.438489 4.935747 3.517119 3.519577 5.619917 3.493247 4.760470 7.526529 5.965322 2.400686 3.365407 0.000000 5.470437 9.151991 6.934887 8.852729 10.849228 10.295536 5.177974 5.888963 7.539441 5.934149 6.944113 4.218021 3.394937 3.272951 5.737752 3.393294 2.141288 4.670730 3.449597 0.000000 6.079658 9.190256 8.120993 9.173548 10.369113 10.977280 3.898455 6.133011 5.983931 3.414097 5.908924 5.980512 5.113776 3.568841 6.865313 6.034399 2.121366 3.643039 3.540672 3.456227 0.000000 3.863963 4.075876 3.035428 2.449156 5.738920 4.404582 7.623741 5.951447 7.531222 9.321330 9.215361 3.533869 4.613728 5.675848 4.075556 5.451080 6.955464 5.867230 7.805606 7.533238 8.705667 0.000000 2.558207 4.169856 3.451408 3.180318 5.693834 5.638698 5.456230 4.655139 5.579070 6.907955 7.411569 2.582691 3.271351 3.470705 3.325603 4.658584 4.726160 3.406423 5.872460 5.793648 6.246766 2.631021 0.000000 4.073766 5.953421 3.465323 4.794681 7.865597 6.070715 7.553483 5.963755 8.296507 9.283822 9.168082 2.260281 3.507365 5.043177 3.645058 3.524034 6.115877 6.012913 6.999633 6.015512 8.073671 2.453591 3.414337 0.000000 5.097608 4.508511 3.378408 3.371518 6.132887 3.602550 9.038396 6.833860 8.808593 10.913780 10.252449 5.253602 5.963823 7.667946 5.986446 6.902349 8.671436 7.602251 9.135151 9.077841 10.555617 2.146695 4.651580 3.407161 0.000000 5.644893 5.608201 5.146830 3.453814 6.808163 6.068043 9.053345 7.816560 8.932448 10.495375 10.899145 4.207518 6.044918 6.055695 3.447239 5.832216 7.925827 6.999746 9.243908 8.385906 9.441543 2.121439 3.610847 3.515795 3.448707 0.000000 4.043149 3.497166 4.797501 5.458349 4.089643 5.110323 4.493711 3.295495 2.581684 5.956991 4.538800 7.576972 6.168180 7.687786 8.956064 9.336774 7.016383 4.715781 6.200382 8.734590 8.031491 6.753707 5.658524 7.851072 7.461307 8.443795 0.000000 2.563628 2.409611 3.630762 3.401939 3.548436 4.619158 4.402431 3.398253 3.129221 5.916569 5.671528 5.449989 4.721241 5.646521 6.479820 7.395845 5.743190 3.287506 5.839076 7.419504 6.925712 4.602083 3.191424 5.906159 5.845198 6.043371 2.613602 0.000000 3.967289 2.430777 3.555040 4.563268 3.608585 3.009634 6.049349 3.776580 4.737470 7.850896 6.151010 7.351949 6.169846 8.288142 8.821409 9.191796 7.927207 5.889745 7.184700 9.279294 9.371089 5.721871 5.588571 6.939591 5.806950 7.604182 2.327976 3.208206 0.000000 5.189141 5.364983 5.880937 7.387559 6.025467 6.417434 4.681091 3.542637 3.431168 6.060680 3.595301 8.799352 6.929692 8.860436 10.496806 10.296322 7.619791 5.795073 6.143620 9.190304 8.564128 8.366351 7.300844 9.055416 8.869126 10.222294 2.143198 4.562546 3.414089 0.000000 5.851716 4.113473 6.471809 6.060267 3.531220 5.832886 6.073291 5.390774 3.529760 7.068168 6.063008 9.146531 8.047997 9.072670 10.152556 11.027833 8.657818 6.128124 8.053394 10.526948 9.382608 7.907595 6.899115 9.419213 8.573228 9.326030 2.122525 3.725104 3.547161 3.458932 0.000000 5.376585 6.189691 6.935338 7.720342 6.583672 8.046678 3.124168 4.100589 1.351413 3.622361 2.823737 8.461007 6.798004 7.580886 9.790774 9.852555 6.314157 4.342870 5.296006 8.266092 6.582975 8.747675 6.872276 9.421478 9.893851 10.233158 3.022639 4.340241 5.282124 3.027047 3.758955 0.000000 4.799714 6.727495 6.036055 8.270421 7.873532 7.852556 2.971657 2.663310 3.575753 4.411216 1.350884 7.917668 5.673490 7.636571 9.857438 8.958529 5.807729 4.825339 3.841887 7.177231 6.688484 8.582736 7.101241 8.577477 9.387084 10.414274 3.880154 5.243149 5.128367 2.708826 5.632437 3.169968 0.000000 5.592772 2.930191 4.014163 2.953779 3.927274 1.352006 9.119003 6.829680 8.061084 10.939628 9.931416 7.224480 7.347021 9.059285 7.961607 9.162166 9.754876 7.973411 9.840752 10.681931 11.440188 3.959990 5.636117 5.898012 2.952545 5.275432 6.138289 5.180651 4.230386 7.634532 6.696733 8.996746 8.979488 0.000000 4.129615 6.512615 5.822076 5.785793 7.703161 8.302883 4.788678 5.523122 5.624377 5.488716 7.164951 3.267642 3.768912 1.351669 3.482925 4.399100 3.085209 2.615025 5.071250 4.415760 3.911085 5.309323 2.820483 5.288272 7.384257 5.683231 6.858764 4.684924 7.589784 8.243566 8.036027 6.826101 7.362278 8.405104 0.000000 5.111386 6.352892 5.734064 4.627946 7.535981 7.628843 7.492058 7.177698 7.805017 8.537986 9.691821 2.943429 4.960030 3.537148 1.350180 4.383906 5.808921 5.239822 7.635090 6.397742 6.971867 3.608658 2.643692 4.015120 5.666425 2.907172 8.186441 5.613400 8.118944 9.897877 9.178517 9.129066 9.550240 7.227863 3.178148 0.000000 H5Mo7S24(1-) 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 0 0 0 1441.140000000001 AuxInfo=1/1/N:1;22;2;7;12;17;27;6;9;11;14;15;3;4;5;8;10;13;16;18;19;20;21;23;24;25;26;28;29;30;31/rA:36nMoMoS1SS1SMoS1SS1SMoSSSS1MoSSS1S1MoS3SS1S1MoS3SS1S1HHHHH/rB:;s1;s2;s2;s2;;s1;;s7;s7;;s1s12;;s12;s12;s14;s7s17;s7s17;s17;s17;s4;s1s12s22;s12s22;s22;s22;s9;s1s2s27;s2s27;s27;s27;s9;s11;s6;s14;s15;/rC:-.1684,-.0512,-.7452;-3.6617,.7482,.4587;-1.8325,-.7961,-1.8731;-3.5655,-1.3606,1.2842;-4.8071,1.748,1.9188;-5.1341,.0797,-1.3484;2.6709,2.5769,.0396;.4694,1.8163,-1.692;.5393,3.7034,1.2958;4.1039,3.427,1.338;2.5295,4.5584,-1.3224;1.1024,-3.4249,-.1825;1.6276,-1.3824,-1.4048;2.9887,-2.2836,1.5512;.8508,-4.7912,1.7773;2.7726,-4.534,-.882;4.0158,-.4523,.1755;1.8552,.7454,1.1893;3.8611,1.3031,-1.4549;4.9564,-1.9418,-1.0417;5.4532,.2976,1.5436;-2.4117,-3.1053,.01;-.4188,-1.7898,1.1147;-.6694,-4.0326,-1.4475;-4.0054,-3.3409,-1.4087;-2.5773,-4.6665,1.4368;-1.7021,3.6111,.018;-1.392,1.2495,1.0941;-3.2348,2.4127,-1.2605;-1.0341,5.0155,-1.4567;-2.8557,4.6553,1.4616;.8502,4.9612,.9117;1.4789,4.2449,-2.1116;-5.6799,-1.001,-.7467;2.121,-1.5948,2.3256;.0413,-3.9914,2.504;/R:/0/N:27,2,22,12,1,9,30,31,6,5,25,26,15,16,3,8,29,4,24,13,28,23;7,17,11,10,14,20,21,18,19/E:(7,8)(11,12)(15,16);(6,7)(8,9)/CRV:7.1,8.1,10.1,11.1,12.1,14.1,15.1,16.1,21.3,22.3;4.1,6.1,7.1 0.0395130 0.0374141 0.0219732 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 947 947 947 947 947 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 947 947 947 947 947 MxSgAt= 36 MxSgA2= 36. 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 34 35 36 Mo Mo S S S S Mo S S S S Mo S S S S Mo S S S S Mo S S S S Mo S S S S H H H H H 95 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 1 1 1 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 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 34 35 36 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 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 34 35 36 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 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NGot= 14763950080 LenX= 14761999925 LenY= 14761042463 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. 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2.92008 2.92089 2.93078 2.93599 2.94876 2.95374 2.96213 2.96584 2.96990 2.97356 2.98572 3.00921 3.10099 3.12271 3.13028 3.14566 3.15380 3.16096 3.16840 24.73218 24.74425 24.79251 24.82963 24.86110 24.88301 24.92597 84.93571 84.94191 84.95550 84.96946 84.97961 84.98394 85.00069 1-A. 2.25628335e-01 -4.48008704e-01 3.05447773e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5735 -1.1387 0.7764 1.4928 -546.9292 -540.9936 -491.9566 7.9449 -4.1524 1.2680 -20.3027 -14.3671 34.6698 7.9449 -4.1524 1.2680 -60.0169 -10.1053 -1.0654 28.4196 -25.9497 6.3172 13.0837 -10.4169 -2.5290 12.1575 -26289.7018 -25178.4597 -4608.2809 185.2697 -177.1919 56.7572 240.7423 -65.2705 -11.0565 -8682.2930 -5129.1238 -4842.7391 30.4317 0.8846 19.0935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -10036.0541133 0. 0. 0. 7.948E-9 1.019E-5 -17.9265567,-7.7856753,25.712232,-3.7956682,2.3914359,2.6100948 C01 [X(H5Mo7S24)] -0.4962912 0.0917133 0.3003365 0.000003018 0.000006728 -0.000004421 0.000009600 -0.000006724 0.000007176 0.000006200 -0.000009857 -0.000004843 -0.000002315 0.000009002 -0.000000899 -0.000004309 0.000001068 0.000005240 0.000011277 -0.000009638 -0.000000513 -0.000010294 0.000001157 0.000007311 0.000003619 -0.000002391 0.000008170 -0.000000400 0.000000997 0.000023253 -0.000014596 0.000002962 0.000013835 -0.000004291 -0.000003040 0.000021396 -0.000001472 -0.000008928 -0.000040187 -0.000000212 0.000001506 -0.000001339 -0.000013564 0.000011991 -0.000001981 0.000002103 0.000016793 -0.000018805 0.000010276 0.000005289 -0.000019177 -0.000004778 0.000015937 -0.000005273 -0.000005023 -0.000001109 0.000002911 -0.000001667 -0.000009602 0.000005769 0.000003118 0.000001683 -0.000010627 -0.000008009 0.000011462 0.000002289 0.000018404 -0.000000047 -0.000012140 0.000001765 -0.000002226 -0.000008256 -0.000001893 -0.000003527 -0.000011419 0.000012151 -0.000003456 -0.000012574 0.000001413 0.000003204 -0.000020585 -0.000003007 -0.000007671 0.000014296 -0.000006277 -0.000000027 0.000001101 0.000007040 -0.000008659 0.000009699 0.000004774 -0.000006498 0.000021819 -0.000006448 -0.000005159 0.000020152 -0.000008350 -0.000003196 0.000021765 0.000002618 -0.000010505 0.000017289 0.000010648 -0.000005929 -0.000004408 -0.000006955 0.000006815 -0.000007818 -0.000004166 0.000011593 -0.000018208 1441.140000000001 AuxInfo=1/1/N:1;22;2;7;12;17;27;6;9;11;14;15;3;4;5;8;10;13;16;18;19;20;21;23;24;25;26;28;29;30;31/rA:36nMoMoS1SS1SMoS1SS1SMoSSSS1MoSSS1S1MoS3SS1S1MoS3SS1S1HHHHH/rB:;s1;s2;s2;s2;;s1;;s7;s7;;s1s12;;s12;s12;s14;s7s17;s7s17;s17;s17;s4;s1s12s22;s12s22;s22;s22;s9;s1s2s27;s2s27;s27;s27;s9;s11;s6;s14;s15;/rC:.0614,.1593,-.7552;2.7749,2.5164,.4165;.4605,1.9156,-1.9181;1.0176,3.7112,1.2053;4.2505,2.8731,1.879;3.1257,4.0587,-1.4216;.4786,-3.6689,.114;1.1889,-1.4842,-1.6599;2.6443,-2.5994,1.3618;.3006,-5.2983,1.4462;2.164,-4.763,-1.214;-3.4096,1.1572,-.2363;-2.0729,-.5059,-1.4148;-3.6263,-1.0006,1.5424;-4.3707,2.2138,1.6953;-5.2903,.46,-.9333;-2.7569,-2.9446,.2134;-.5153,-1.8994,1.2198;-1.2436,-3.8992,-1.3872;-4.5058,-2.8402,-1.0177;-3.0186,-4.5166,1.6136;-1.0627,3.7948,-.0845;-1.1988,1.4344,1.0697;-2.8353,2.9154,-1.5353;-.2944,5.1854,-1.5282;-2.2282,4.887,1.3117;3.9123,-.7706,.053;1.823,.4079,1.0907;3.8697,1.1466,-1.2668;4.6529,-2.1743,-1.3873;5.4285,-.4342,1.4997;3.4725,-3.6057,1.0045;2.5424,-3.7491,-2.0226;2.5782,5.153,-.8466;-2.5615,-.6966,2.3175;-3.2509,2.404,2.4254;/R:/0/N:27,2,22,12,1,9,30,31,6,5,25,26,15,16,3,8,29,4,24,13,28,23;7,17,11,10,14,20,21,18,19/E:(7,8)(11,12)(15,16);(6,7)(8,9)/CRV:7.1,8.1,10.1,11.1,12.1,14.1,15.1,16.1,21.3,22.3;4.1,6.1,7.1 Gaussian 16 GINC-C0237 RABBANI15 Checking optimization ES64L-G16RevC.02 102 C1[X(H5Mo7S24)] 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 0 0 0 1441.140000000001 AuxInfo=1/1/N:1;22;2;7;12;17;27;6;9;11;14;15;3;4;5;8;10;13;16;18;19;20;21;23;24;25;26;28;29;30;31/rA:36nMoMoS1SS1SMoS1SS1SMoSSSS1MoSSS1S1MoS3SS1S1MoS3SS1S1HHHHH/rB:;s1;s2;s2;s2;;s1;;s7;s7;;s1s12;;s12;s12;s14;s7s17;s7s17;s17;s17;s4;s1s12s22;s12s22;s22;s22;s9;s1s2s27;s2s27;s27;s27;s9;s11;s6;s14;s15;/rC:.0614,.1593,-.7552;2.7749,2.5164,.4165;.4605,1.9156,-1.9181;1.0176,3.7112,1.2053;4.2505,2.8731,1.879;3.1257,4.0587,-1.4216;.4786,-3.6689,.114;1.1889,-1.4842,-1.6599;2.6443,-2.5994,1.3618;.3006,-5.2983,1.4462;2.164,-4.763,-1.214;-3.4096,1.1572,-.2363;-2.0729,-.5059,-1.4148;-3.6263,-1.0006,1.5424;-4.3707,2.2138,1.6953;-5.2903,.46,-.9333;-2.7569,-2.9446,.2134;-.5153,-1.8994,1.2198;-1.2436,-3.8992,-1.3872;-4.5058,-2.8402,-1.0177;-3.0186,-4.5166,1.6136;-1.0627,3.7948,-.0845;-1.1988,1.4344,1.0697;-2.8353,2.9154,-1.5353;-.2944,5.1854,-1.5282;-2.2282,4.887,1.3117;3.9123,-.7706,.053;1.823,.4079,1.0907;3.8697,1.1466,-1.2668;4.6529,-2.1743,-1.3873;5.4285,-.4342,1.4997;3.4725,-3.6057,1.0045;2.5424,-3.7491,-2.0226;2.5782,5.153,-.8466;-2.5615,-.6966,2.3175;-3.2509,2.404,2.4254;/R:/0/N:27,2,22,12,1,9,30,31,6,5,25,26,15,16,3,8,29,4,24,13,28,23;7,17,11,10,14,20,21,18,19/E:(7,8)(11,12)(15,16);(6,7)(8,9)/CRV:7.1,8.1,10.1,11.1,12.1,14.1,15.1,16.1,21.3,22.3;4.1,6.1,7.1 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 34 35 36 98 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 1 1 1 1 1 97.9055000 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 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 1 1 1 206.6400000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "01.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 1 2 2 2 2 2 4 6 7 7 7 7 7 9 9 11 12 12 12 12 12 14 14 15 17 17 17 17 22 22 22 22 27 27 27 27 3 8 13 23 28 4 5 6 28 29 22 34 9 10 11 18 19 27 32 33 14 15 16 23 24 17 35 36 18 19 20 21 23 24 25 26 28 29 30 31 2.1439 2.1888 2.3308 2.5582 2.5636 2.2667 2.1079 2.425 2.4096 2.4308 2.4492 1.352 2.7186 2.1123 2.4086 2.3112 2.2962 2.5817 1.3514 1.3509 2.8048 2.4022 2.1234 2.5827 2.2603 2.5102 1.3517 1.3502 2.6702 2.4007 2.1413 2.1214 2.631 2.4536 2.1467 2.1214 2.6136 2.328 2.1432 2.1225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 8 8 8 13 13 23 4 4 4 4 5 5 5 6 6 28 2 2 9 9 9 9 10 10 10 11 11 18 7 7 27 7 14 14 14 14 15 15 15 16 16 23 12 12 17 12 14 14 14 14 18 18 18 19 19 20 7 7 4 4 4 4 23 23 23 24 24 25 1 1 12 12 9 9 9 9 28 28 28 29 29 30 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 6 7 7 7 7 7 7 7 7 7 7 9 9 9 11 12 12 12 12 12 12 12 12 12 12 14 14 14 15 17 17 17 17 17 17 17 17 17 17 18 19 22 22 22 22 22 22 22 22 22 22 23 23 23 24 27 27 27 27 27 27 27 27 27 27 28 28 28 29 8 13 23 28 13 23 28 23 28 28 5 6 28 29 6 28 29 28 29 29 22 34 10 11 18 19 11 18 19 18 19 19 27 32 32 33 15 16 23 24 16 23 24 23 24 24 17 35 35 36 18 19 20 21 19 20 21 20 21 21 17 17 23 24 25 26 24 25 26 25 26 26 12 22 22 22 28 29 30 31 29 30 31 30 31 31 2 27 27 27 107.1605 104.5234 94.0341 100.5581 98.0697 157.3484 90.9448 83.86 149.3855 77.0859 102.2446 92.3321 93.3012 152.5251 108.4803 103.3281 105.1015 145.6639 76.6044 83.0262 119.5539 97.6922 94.6542 82.7823 79.7345 159.5533 93.2286 104.6326 105.7669 155.8527 96.8207 93.8451 115.9277 94.2404 95.3032 100.6675 78.3202 83.5209 80.0984 169.2837 93.0967 83.6079 102.8047 163.6193 106.9655 89.4039 103.4893 97.4547 101.8213 99.4941 77.7655 151.5541 89.0714 100.4686 82.9774 152.0377 98.3305 98.6785 102.894 108.3505 83.1655 89.8296 77.4233 155.8958 94.1473 97.9095 84.2894 153.4709 98.3206 95.3398 100.1815 107.803 90.4276 96.2415 85.339 97.0392 74.0695 149.5198 92.665 96.7546 80.7416 146.9723 103.2364 99.4784 105.6012 108.3604 98.9087 102.6907 88.1484 94.5713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3 3 8 8 13 13 28 28 3 3 8 8 13 13 23 23 5 6 28 29 4 5 28 29 4 4 5 5 6 6 29 29 4 5 6 28 2 2 2 2 10 10 11 11 18 18 19 19 9 10 18 19 9 10 11 19 9 10 11 18 7 7 7 7 32 32 32 32 15 15 16 16 23 23 24 24 14 16 23 24 14 14 15 15 16 16 24 24 14 15 16 23 12 12 12 12 35 35 35 35 14 19 20 21 14 18 20 21 4 4 24 24 25 25 26 26 4 23 25 26 9 9 29 29 30 30 31 31 9 28 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 4 4 4 4 6 6 6 6 28 28 28 28 28 28 28 28 29 29 29 29 22 22 22 22 9 9 9 9 9 9 9 9 11 11 11 11 18 18 18 18 19 19 19 19 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 15 15 15 15 23 23 23 23 23 23 23 23 24 24 24 24 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 29 29 29 29 12 22 12 22 12 22 12 22 2 27 2 27 2 27 2 27 22 22 22 22 34 34 34 34 1 27 1 27 1 27 1 27 27 27 27 27 23 24 25 26 27 32 27 32 27 32 27 32 33 33 33 33 17 17 17 17 17 17 17 17 28 29 30 31 28 29 30 31 17 35 17 35 17 35 17 35 36 36 36 36 1 22 1 22 1 22 1 22 22 22 22 22 18 19 20 21 18 19 20 21 7 7 7 7 7 7 7 7 1 12 1 12 1 12 1 12 12 12 12 12 1 2 1 2 1 2 1 2 2 2 2 2 88.4179 3.0599 -112.0266 162.6154 -15.7794 -101.1374 -171.6614 102.9806 2.194 -87.9077 109.8466 19.745 -142.482 127.4163 -89.5643 -179.6659 178.0105 68.5313 -77.5829 3.6346 25.4546 -78.2793 124.7658 -179.9791 75.9197 178.4772 179.3335 -78.109 -23.0959 79.4616 -76.7352 25.8223 -113.0767 72.6162 178.473 -29.3622 78.2622 36.7039 -76.2841 175.0792 166.6361 68.6404 73.9625 -24.0333 -89.31 172.6943 -16.2092 -114.205 -76.9302 -171.2186 -33.1169 82.4709 -175.9018 -83.7275 139.8315 23.671 -96.99 80.0631 175.3825 -26.3205 79.5285 44.0961 -69.7376 -178.5851 176.8651 141.4327 27.599 -81.2485 178.8899 -76.996 84.3591 -171.5267 -95.6596 8.4546 -83.9435 20.1706 81.8412 164.5692 0.6728 -87.2528 96.3112 -167.4614 175.5199 -88.2527 96.3771 -167.3955 -81.5247 14.7027 -27.4015 67.4457 164.7568 -15.8617 85.3185 36.8403 -69.8322 -178.3262 -15.4313 -63.9095 -170.5819 80.924 178.3503 -22.7084 -117.9979 79.3668 70.1898 22.6938 174.51 -74.2881 -87.8689 -177.7896 76.3314 -13.5893 -14.1888 -104.1095 175.8237 85.9029 56.2356 15.6417 168.989 -81.8165 -91.1693 170.1144 71.4962 -27.2201 -21.678 -120.3943 175.4762 76.7599 61.4325 27.0416 173.5551 -74.2235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00167 0.00218 0.00394 0.00436 0.00482 0.00592 0.00652 0.00704 0.00716 0.00795 0.00911 0.01097 0.01142 0.01201 0.01341 0.01470 0.01629 0.01648 0.01673 0.01776 0.02100 0.02204 0.02439 0.02484 0.02707 0.02727 0.03151 0.03203 0.03442 0.03559 0.03721 0.03839 0.03896 0.04215 0.04344 0.04626 0.04780 0.04866 0.05104 0.05167 0.05503 0.05745 0.06091 0.06163 0.06347 0.06497 0.06624 0.06989 0.07117 0.07230 0.07438 0.07672 0.07726 0.08131 0.08298 0.08458 0.08769 0.08869 0.09097 0.09264 0.09495 0.09777 0.09996 0.10268 0.10531 0.10900 0.11311 0.11509 0.11909 0.12132 0.12675 0.12930 0.13432 0.13471 0.13695 0.14382 0.14764 0.15250 0.16128 0.17591 0.18690 0.20437 0.23190 0.23336 0.23606 0.23883 0.25944 0.26133 0.26454 0.26525 0.26635 0.26684 0.26731 0.26835 0.27637 0.27906 0.27986 0.28152 0.28596 0.31176 0.52447 0.85869 Angle between quadratic step and forces= 67.66 degrees. 1 2 0.00015132 0.00000005 0.00000007 0.00000002 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 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 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 4.05130 4.13625 4.40467 4.83431 4.84455 4.28344 3.98340 4.58251 4.55351 4.59350 4.62823 2.55492 5.13741 3.99165 4.55156 4.36755 4.33918 4.87867 2.55380 2.55280 5.30025 4.53959 4.01271 4.88058 4.27131 4.74367 2.55428 2.55147 5.04601 4.53664 4.04645 4.00880 4.97191 4.63662 4.05667 4.00894 4.93899 4.39924 4.05006 4.01099 1.87030 1.82428 1.64121 1.75507 1.71164 2.74625 1.58729 1.46363 2.60727 1.34540 1.78450 1.61150 1.62841 2.66206 1.89334 1.80341 1.83437 2.54231 1.33700 1.44908 2.08661 1.70505 1.65203 1.44482 1.39163 2.78473 1.62715 1.82618 1.84598 2.72014 1.68984 1.63791 2.02332 1.64480 1.66336 1.75698 1.36695 1.45771 1.39798 2.95456 1.62484 1.45923 1.79428 2.85570 1.86690 1.56039 1.80623 1.70090 1.77712 1.73650 1.35726 2.64512 1.55459 1.75351 1.44823 2.65356 1.71619 1.72226 1.79584 1.89107 1.45151 1.56782 1.35129 2.72089 1.64318 1.70884 1.47113 2.67857 1.71602 1.66399 1.74850 1.88152 1.57826 1.67973 1.48945 1.69365 1.29276 2.60961 1.61731 1.68869 1.40921 2.56515 1.80181 1.73623 1.84309 1.89125 1.72628 1.79229 1.53848 1.65058 1.54318 0.05341 -1.95523 2.83817 -0.27540 -1.76518 -2.99606 1.79735 0.03829 -1.53428 1.91719 0.34461 -2.48678 2.22383 -1.56319 -3.13576 3.10687 1.19610 -1.35408 0.06343 0.44427 -1.36623 2.17757 -3.14123 1.32505 3.11501 3.12996 -1.36326 -0.40310 1.38687 -1.33928 0.45068 -1.97356 1.26739 3.11494 -0.51247 1.36593 0.64060 -1.33141 3.05571 2.90835 1.19800 1.29089 -0.41946 -1.55875 3.01408 -0.28290 -1.99325 -1.34269 -2.98833 -0.57800 1.43939 -3.07007 -1.46132 2.44052 0.41314 -1.69279 1.39736 3.06100 -0.45938 1.38803 0.76962 -1.21715 -3.11690 3.08688 2.46847 0.48169 -1.41805 3.12222 -1.34383 1.47234 -2.99371 -1.66957 0.14756 -1.46509 0.35204 1.42840 2.87227 0.01174 -1.52285 1.68095 -2.92275 3.06340 -1.54030 1.68210 -2.92160 -1.42287 0.25661 -0.47825 1.17715 2.87555 -0.27684 1.48909 0.64298 -1.21880 -3.11238 -0.26933 -1.11543 -2.97722 1.41239 3.11280 -0.39634 -2.05945 1.38521 1.22504 0.39608 3.04577 -1.29657 -1.53360 -3.10301 1.33223 -0.23718 -0.24764 -1.81705 3.06870 1.49929 0.98150 0.27300 2.94941 -1.42797 -1.59120 2.96906 1.24784 -0.47508 -0.37835 -2.10128 3.06264 1.33971 1.07220 0.47196 3.02911 -1.29544 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00003 -0.00002 0.00016 -0.00003 -0.00001 -0.00005 -0.00002 0.00004 0.00007 -0.00008 -0.00003 0.00002 0.00005 -0.00002 0.00008 -0.00006 -0.00008 0.00015 -0.00009 -0.00025 0.00002 0.00006 -0.00007 -0.00013 0.00003 -0.00011 0.00000 0.00008 0.00014 0.00008 -0.00011 0.00003 0.00014 -0.00016 -0.00007 -0.00005 0.00004 0.00001 -0.00001 0.00012 0.00018 0.00005 -0.00003 -0.00003 0.00007 -0.00005 -0.00003 -0.00017 0.00001 -0.00001 -0.00005 0.00005 0.00009 -0.00000 -0.00003 0.00011 -0.00001 -0.00009 -0.00007 0.00011 -0.00004 -0.00000 -0.00000 0.00010 0.00013 0.00001 0.00000 -0.00013 -0.00018 -0.00012 -0.00017 -0.00010 -0.00015 -0.00002 -0.00007 0.00007 0.00002 0.00006 0.00001 -0.00020 -0.00025 -0.00008 -0.00014 -0.00002 -0.00005 0.00016 0.00000 0.00007 0.00009 -0.00008 0.00005 -0.00004 0.00009 -0.00005 0.00009 0.00011 0.00024 -0.00002 0.00012 0.00002 0.00004 0.00007 -0.00013 -0.00008 0.00011 -0.00010 -0.00011 -0.00008 -0.00008 -0.00006 -0.00006 -0.00008 -0.00008 -0.00008 -0.00008 -0.00029 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0.00007 0.00009 -0.00008 0.00005 -0.00004 0.00009 -0.00005 0.00009 0.00011 0.00024 -0.00002 0.00012 0.00002 0.00004 0.00007 -0.00013 -0.00008 0.00011 -0.00010 -0.00011 -0.00008 -0.00008 -0.00006 -0.00006 -0.00008 -0.00008 -0.00008 -0.00008 -0.00029 -0.00018 -0.00038 -0.00013 0.00005 -0.00006 0.00015 -0.00010 0.00012 0.00012 0.00010 0.00012 -0.00007 0.00015 0.00006 0.00005 -0.00011 0.00011 0.00002 0.00001 0.00019 0.00005 0.00004 -0.00009 0.00010 -0.00003 -0.00132 -0.00145 -0.00025 -0.00021 -0.00021 -0.00014 0.00021 0.00017 0.00021 0.00017 -0.00000 -0.00005 -0.00003 -0.00007 0.00150 -0.00001 0.00009 0.00009 0.00002 0.00001 -0.00006 -0.00011 0.00005 0.00005 -0.00003 -0.00008 0.00000 0.00011 0.00020 0.00008 -0.00008 -0.00011 0.00004 0.00005 -0.00009 -0.00009 0.00008 0.00008 0.00022 0.00023 -0.00009 -0.00008 -0.00023 -0.00006 0.00000 -0.00003 -0.00008 -0.00019 -0.00000 -0.00011 0.00021 0.00010 -0.00004 -0.00015 -0.00010 0.00011 0.00003 0.00001 4.05125 4.13628 4.40477 4.83388 4.84465 4.28353 3.98339 4.58246 4.55343 4.59344 4.62815 2.55492 5.13780 3.99166 4.55156 4.36748 4.33912 4.87853 2.55380 2.55279 5.30018 4.53968 4.01265 4.88096 4.27121 4.74372 2.55429 2.55146 5.04595 4.53670 4.04644 4.00880 4.97182 4.63685 4.05667 4.00893 4.93904 4.39931 4.05003 4.01099 1.87030 1.82426 1.64139 1.75522 1.71162 2.74605 1.58718 1.46367 2.60721 1.34537 1.78449 1.61148 1.62837 2.66203 1.89338 1.80359 1.83442 2.54212 1.33698 1.44904 2.08656 1.70505 1.65192 1.44480 1.39161 2.78489 1.62712 1.82617 1.84593 2.72012 1.68988 1.63797 2.02324 1.64477 1.66338 1.75703 1.36692 1.45779 1.39792 2.95447 1.62500 1.45914 1.79403 2.85571 1.86696 1.56032 1.80610 1.70093 1.77701 1.73650 1.35734 2.64526 1.55467 1.75340 1.44826 2.65370 1.71603 1.72219 1.79579 1.89112 1.45153 1.56781 1.35141 2.72107 1.64323 1.70882 1.47110 2.67864 1.71597 1.66396 1.74833 1.88152 1.57825 1.67969 1.48950 1.69375 1.29276 2.60958 1.61742 1.68867 1.40912 2.56508 1.80193 1.73618 1.84309 1.89125 1.72639 1.79242 1.53849 1.65058 1.54305 0.05322 -1.95535 2.83800 -0.27550 -1.76533 -2.99608 1.79728 0.03836 -1.53426 1.91724 0.34462 -2.48698 2.22358 -1.56327 -3.13590 3.10685 1.19605 -1.35392 0.06344 0.44434 -1.36614 2.17749 -3.14118 1.32501 3.11511 3.12991 -1.36317 -0.40299 1.38711 -1.33930 0.45080 -1.97354 1.26743 3.11501 -0.51260 1.36585 0.64071 -1.33151 3.05560 2.90827 1.19792 1.29082 -0.41952 -1.55883 3.01401 -0.28299 -1.99333 -1.34297 -2.98851 -0.57838 1.43926 -3.07001 -1.46138 2.44067 0.41304 -1.69268 1.39748 3.06110 -0.45926 1.38796 0.76977 -1.21709 -3.11685 3.08677 2.46858 0.48172 -1.41805 3.12240 -1.34378 1.47239 -2.99380 -1.66947 0.14753 -1.46641 0.35059 1.42814 2.87207 0.01153 -1.52299 1.68116 -2.92258 3.06361 -1.54014 1.68209 -2.92165 -1.42290 0.25654 -0.47675 1.17714 2.87563 -0.27675 1.48911 0.64300 -1.21886 -3.11249 -0.26927 -1.11539 -2.97724 1.41231 3.11280 -0.39623 -2.05925 1.38529 1.22496 0.39597 3.04581 -1.29652 -1.53369 -3.10310 1.33231 -0.23709 -0.24742 -1.81683 3.06861 1.49920 0.98127 0.27293 2.94942 -1.42799 -1.59129 2.96887 1.24784 -0.47519 -0.37814 -2.10118 3.06260 1.33957 1.07210 0.47207 3.02914 -1.29543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000728 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.803073e-08 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 1 1 1 1 1 2 2 2 2 2 4 6 7 7 7 7 7 9 9 11 12 12 12 12 12 14 14 15 17 17 17 17 22 22 22 22 27 27 27 27 3 8 13 23 28 4 5 6 28 29 22 34 9 10 11 18 19 27 32 33 14 15 16 23 24 17 35 36 18 19 20 21 23 24 25 26 28 29 30 31 2.1439 2.1888 2.3308 2.5582 2.5636 2.2667 2.1079 2.425 2.4096 2.4308 2.4492 1.352 2.7186 2.1123 2.4086 2.3112 2.2962 2.5817 1.3514 1.3509 2.8048 2.4022 2.1234 2.5827 2.2603 2.5102 1.3517 1.3502 2.6702 2.4007 2.1413 2.1214 2.631 2.4536 2.1467 2.1214 2.6136 2.328 2.1432 2.1225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 8 8 8 13 13 23 4 4 4 4 5 5 5 6 6 28 2 2 9 9 9 9 10 10 10 11 11 18 7 7 27 7 14 14 14 14 15 15 15 16 16 23 12 12 17 12 14 14 14 14 18 18 18 19 19 20 7 7 4 4 4 4 23 23 23 24 24 25 1 1 12 12 9 9 9 9 28 28 28 29 29 30 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 6 7 7 7 7 7 7 7 7 7 7 9 9 9 11 12 12 12 12 12 12 12 12 12 12 14 14 14 15 17 17 17 17 17 17 17 17 17 17 18 19 22 22 22 22 22 22 22 22 22 22 23 23 23 24 27 27 27 27 27 27 27 27 27 27 28 28 28 29 8 13 23 28 13 23 28 23 28 28 5 6 28 29 6 28 29 28 29 29 22 34 10 11 18 19 11 18 19 18 19 19 27 32 32 33 15 16 23 24 16 23 24 23 24 24 17 35 35 36 18 19 20 21 19 20 21 20 21 21 17 17 23 24 25 26 24 25 26 25 26 26 12 22 22 22 28 29 30 31 29 30 31 30 31 31 2 27 27 27 107.1605 104.5234 94.0341 100.5581 98.0697 157.3484 90.9448 83.86 149.3855 77.0859 102.2446 92.3321 93.3012 152.5251 108.4803 103.3281 105.1015 145.6639 76.6044 83.0262 119.5539 97.6922 94.6542 82.7823 79.7345 159.5533 93.2286 104.6326 105.7669 155.8527 96.8207 93.8451 115.9277 94.2404 95.3032 100.6675 78.3202 83.5209 80.0984 169.2837 93.0967 83.6079 102.8047 163.6193 106.9655 89.4039 103.4893 97.4547 101.8213 99.4941 77.7655 151.5541 89.0714 100.4686 82.9774 152.0377 98.3305 98.6785 102.894 108.3505 83.1655 89.8296 77.4233 155.8958 94.1473 97.9095 84.2894 153.4709 98.3206 95.3398 100.1815 107.803 90.4276 96.2415 85.339 97.0392 74.0695 149.5198 92.665 96.7546 80.7416 146.9723 103.2364 99.4784 105.6012 108.3604 98.9087 102.6907 88.1484 94.5713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3 3 8 8 13 13 28 28 3 3 8 8 13 13 23 23 5 6 28 29 4 5 28 29 4 4 5 5 6 6 29 29 4 5 6 28 2 2 2 2 10 10 11 11 18 18 19 19 9 10 18 19 9 10 11 19 9 10 11 18 7 7 7 7 32 32 32 32 15 15 16 16 23 23 24 24 14 16 23 24 14 14 15 15 16 16 24 24 14 15 16 23 12 12 12 12 35 35 35 35 14 19 20 21 14 18 20 21 4 4 24 24 25 25 26 26 4 23 25 26 9 9 29 29 30 30 31 31 9 28 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 4 4 4 4 6 6 6 6 28 28 28 28 28 28 28 28 29 29 29 29 22 22 22 22 9 9 9 9 9 9 9 9 11 11 11 11 18 18 18 18 19 19 19 19 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 15 15 15 15 23 23 23 23 23 23 23 23 24 24 24 24 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 29 29 29 12 22 12 22 12 22 12 22 2 27 2 27 2 27 2 27 22 22 22 22 34 34 34 34 1 27 1 27 1 27 1 27 27 27 27 27 23 24 25 26 27 32 27 32 27 32 27 32 33 33 33 33 17 17 17 17 17 17 17 17 28 29 30 31 28 29 30 31 17 35 17 35 17 35 17 35 36 36 36 36 1 22 1 22 1 22 1 22 22 22 22 22 18 19 20 21 18 19 20 21 7 7 7 7 7 7 7 7 1 12 1 12 1 12 1 12 12 12 12 12 1 2 1 2 1 2 1 2 2 2 2 88.4179 3.0599 -112.0266 162.6154 -15.7794 -101.1374 -171.6614 102.9806 2.194 -87.9077 109.8466 19.745 -142.482 127.4163 -89.5643 -179.6659 178.0105 68.5313 -77.5829 3.6346 25.4546 -78.2793 124.7658 -179.9791 75.9197 178.4772 179.3335 -78.109 -23.0959 79.4616 -76.7352 25.8223 -113.0767 72.6162 178.473 -29.3622 78.2622 36.7039 -76.2841 175.0792 166.6361 68.6404 73.9625 -24.0333 -89.31 172.6943 -16.2092 -114.205 -76.9302 -171.2186 -33.1169 82.4709 -175.9018 -83.7275 139.8315 23.671 -96.99 80.0631 175.3825 -26.3205 79.5285 44.0961 -69.7376 -178.5851 176.8651 141.4327 27.599 -81.2485 178.8899 -76.996 84.3591 -171.5267 -95.6596 8.4546 -83.9435 20.1706 81.8412 164.5692 0.6728 -87.2528 96.3112 -167.4614 175.5199 -88.2527 96.3771 -167.3955 -81.5247 14.7027 -27.4015 67.4457 164.7568 -15.8617 85.3185 36.8403 -69.8322 -178.3262 -15.4313 -63.9095 -170.5819 80.924 178.3503 -22.7084 -117.9979 79.3668 70.1898 22.6938 174.51 -74.2881 -87.8689 -177.7896 76.3314 -13.5893 -14.1888 -104.1095 175.8237 85.9029 56.2356 15.6417 168.989 -81.8165 -91.1693 170.1144 71.4962 -27.2201 -21.678 -120.3943 175.4762 76.7599 61.4325 27.0416 173.5551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 3.780433 0.000000 2.143858 3.341880 0.000000 4.168166 2.266700 3.645630 0.000000 5.643747 2.107926 5.449683 3.407050 0.000000 5.003888 2.424958 3.455837 3.386102 3.682979 0.000000 3.947743 6.604673 5.942743 7.479730 7.754962 8.311451 0.000000 2.188808 4.778291 3.486552 5.935591 6.394029 5.876409 2.902390 0.000000 4.331675 5.204010 5.992665 6.518726 5.726741 7.232495 2.718603 3.534476 0.000000 5.889814 8.261520 7.961516 9.041218 9.086356 10.186268 2.112290 4.998476 3.575540 0.000000 5.372177 7.484712 6.928264 8.886995 8.498806 8.876351 2.408583 3.449602 3.398045 3.291824 0.000000 3.648745 6.365713 4.287421 5.310509 8.129983 7.248086 6.207401 5.490908 7.301742 7.633491 8.189591 0.000000 2.330850 5.999098 3.540515 5.848081 7.889988 6.918187 4.341815 3.414101 5.860323 6.065130 6.009452 2.437581 0.000000 4.497156 7.390066 6.097727 6.624254 8.784302 8.942727 5.100066 5.803033 6.473750 5.822407 7.435149 2.804772 3.376845 0.000000 5.465281 7.265433 6.040381 5.613907 8.648347 8.325555 7.785969 7.472688 8.513950 8.849537 9.992034 2.402248 4.727486 3.302959 0.000000 5.363167 8.432029 6.013388 7.411747 10.235232 9.166191 7.171140 6.803533 8.808265 8.371326 9.106322 2.123434 3.393659 3.321388 3.291032 0.000000 4.302967 7.775885 6.206173 7.715560 9.258695 9.291085 3.317077 4.605539 5.532688 4.050698 5.436834 4.177644 3.010954 2.510243 5.604351 4.395966 0.000000 2.910575 5.565012 5.035143 5.816183 6.776703 7.465389 2.311209 3.371807 3.239291 3.502857 4.615433 4.454185 3.362828 3.254319 5.657560 5.744877 2.670234 0.000000 4.309769 7.782111 6.082578 8.351754 9.312174 9.078543 2.296193 3.438489 4.935747 3.517119 3.519577 5.619917 3.493247 4.760470 7.526529 5.965322 2.400686 3.365407 0.000000 5.470437 9.151991 6.934887 8.852729 10.849228 10.295536 5.177974 5.888963 7.539441 5.934149 6.944113 4.218021 3.394937 3.272951 5.737752 3.393294 2.141288 4.670730 3.449597 0.000000 6.079658 9.190256 8.120993 9.173548 10.369113 10.977280 3.898455 6.133011 5.983931 3.414097 5.908924 5.980512 5.113776 3.568841 6.865313 6.034399 2.121366 3.643039 3.540672 3.456227 0.000000 3.863963 4.075876 3.035428 2.449156 5.738920 4.404582 7.623741 5.951447 7.531222 9.321330 9.215361 3.533869 4.613728 5.675848 4.075556 5.451080 6.955464 5.867230 7.805606 7.533238 8.705667 0.000000 2.558207 4.169856 3.451408 3.180318 5.693834 5.638698 5.456230 4.655139 5.579070 6.907955 7.411569 2.582691 3.271351 3.470705 3.325603 4.658584 4.726160 3.406423 5.872460 5.793648 6.246766 2.631021 0.000000 4.073766 5.953421 3.465323 4.794681 7.865597 6.070715 7.553483 5.963755 8.296507 9.283822 9.168082 2.260281 3.507365 5.043177 3.645058 3.524034 6.115877 6.012913 6.999633 6.015512 8.073671 2.453591 3.414337 0.000000 5.097608 4.508511 3.378408 3.371518 6.132887 3.602550 9.038396 6.833860 8.808593 10.913780 10.252449 5.253602 5.963823 7.667946 5.986446 6.902349 8.671436 7.602251 9.135151 9.077841 10.555617 2.146695 4.651580 3.407161 0.000000 5.644893 5.608201 5.146830 3.453814 6.808163 6.068043 9.053345 7.816560 8.932448 10.495375 10.899145 4.207518 6.044918 6.055695 3.447239 5.832216 7.925827 6.999746 9.243908 8.385906 9.441543 2.121439 3.610847 3.515795 3.448707 0.000000 4.043149 3.497166 4.797501 5.458349 4.089643 5.110323 4.493711 3.295495 2.581684 5.956991 4.538800 7.576972 6.168180 7.687786 8.956064 9.336774 7.016383 4.715781 6.200382 8.734590 8.031491 6.753707 5.658524 7.851072 7.461307 8.443795 0.000000 2.563628 2.409611 3.630762 3.401939 3.548436 4.619158 4.402431 3.398253 3.129221 5.916569 5.671528 5.449989 4.721241 5.646521 6.479820 7.395845 5.743190 3.287506 5.839076 7.419504 6.925712 4.602083 3.191424 5.906159 5.845198 6.043371 2.613602 0.000000 3.967289 2.430777 3.555040 4.563268 3.608585 3.009634 6.049349 3.776580 4.737470 7.850896 6.151010 7.351949 6.169846 8.288142 8.821409 9.191796 7.927207 5.889745 7.184700 9.279294 9.371089 5.721871 5.588571 6.939591 5.806950 7.604182 2.327976 3.208206 0.000000 5.189141 5.364983 5.880937 7.387559 6.025467 6.417434 4.681091 3.542637 3.431168 6.060680 3.595301 8.799352 6.929692 8.860436 10.496806 10.296322 7.619791 5.795073 6.143620 9.190304 8.564128 8.366351 7.300844 9.055416 8.869126 10.222294 2.143198 4.562546 3.414089 0.000000 5.851716 4.113473 6.471809 6.060267 3.531220 5.832886 6.073291 5.390774 3.529760 7.068168 6.063008 9.146531 8.047997 9.072670 10.152556 11.027833 8.657818 6.128124 8.053394 10.526948 9.382608 7.907595 6.899115 9.419213 8.573228 9.326030 2.122525 3.725104 3.547161 3.458932 0.000000 5.376585 6.189691 6.935338 7.720342 6.583672 8.046678 3.124168 4.100589 1.351413 3.622361 2.823737 8.461007 6.798004 7.580886 9.790774 9.852555 6.314157 4.342870 5.296006 8.266092 6.582975 8.747675 6.872276 9.421478 9.893851 10.233158 3.022639 4.340241 5.282124 3.027047 3.758955 0.000000 4.799714 6.727495 6.036055 8.270421 7.873532 7.852556 2.971657 2.663310 3.575753 4.411216 1.350884 7.917668 5.673490 7.636571 9.857438 8.958529 5.807729 4.825339 3.841887 7.177231 6.688484 8.582736 7.101241 8.577477 9.387084 10.414274 3.880154 5.243149 5.128367 2.708826 5.632437 3.169968 0.000000 5.592772 2.930191 4.014163 2.953779 3.927274 1.352006 9.119003 6.829680 8.061084 10.939628 9.931416 7.224480 7.347021 9.059285 7.961607 9.162166 9.754876 7.973411 9.840752 10.681931 11.440188 3.959990 5.636117 5.898012 2.952545 5.275432 6.138289 5.180651 4.230386 7.634532 6.696733 8.996746 8.979488 0.000000 4.129615 6.512615 5.822076 5.785793 7.703161 8.302883 4.788678 5.523122 5.624377 5.488716 7.164951 3.267642 3.768912 1.351669 3.482925 4.399100 3.085209 2.615025 5.071250 4.415760 3.911085 5.309323 2.820483 5.288272 7.384257 5.683231 6.858764 4.684924 7.589784 8.243566 8.036027 6.826101 7.362278 8.405104 0.000000 5.111386 6.352892 5.734064 4.627946 7.535981 7.628843 7.492058 7.177698 7.805017 8.537986 9.691821 2.943429 4.960030 3.537148 1.350180 4.383906 5.808921 5.239822 7.635090 6.397742 6.971867 3.608658 2.643692 4.015120 5.666425 2.907172 8.186441 5.613400 8.118944 9.897877 9.178517 9.129066 9.550240 7.227863 3.178148 0.000000 H5Mo7S24(1-) 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 0 0 0 1441.140000000001 AuxInfo=1/1/N:1;22;2;7;12;17;27;6;9;11;14;15;3;4;5;8;10;13;16;18;19;20;21;23;24;25;26;28;29;30;31/rA:36nMoMoS1SS1SMoS1SS1SMoSSSS1MoSSS1S1MoS3SS1S1MoS3SS1S1HHHHH/rB:;s1;s2;s2;s2;;s1;;s7;s7;;s1s12;;s12;s12;s14;s7s17;s7s17;s17;s17;s4;s1s12s22;s12s22;s22;s22;s9;s1s2s27;s2s27;s27;s27;s9;s11;s6;s14;s15;/rC:-.1684,-.0512,-.7452;-3.6617,.7482,.4587;-1.8325,-.7961,-1.8731;-3.5655,-1.3606,1.2842;-4.8071,1.748,1.9188;-5.1341,.0797,-1.3484;2.6709,2.5769,.0396;.4694,1.8163,-1.692;.5393,3.7034,1.2958;4.1039,3.427,1.338;2.5295,4.5584,-1.3224;1.1024,-3.4249,-.1825;1.6276,-1.3824,-1.4048;2.9887,-2.2836,1.5512;.8508,-4.7912,1.7773;2.7726,-4.534,-.882;4.0158,-.4523,.1755;1.8552,.7454,1.1893;3.8611,1.3031,-1.4549;4.9564,-1.9418,-1.0417;5.4532,.2976,1.5436;-2.4117,-3.1053,.01;-.4188,-1.7898,1.1147;-.6694,-4.0326,-1.4475;-4.0054,-3.3409,-1.4087;-2.5773,-4.6665,1.4368;-1.7021,3.6111,.018;-1.392,1.2495,1.0941;-3.2348,2.4127,-1.2605;-1.0341,5.0155,-1.4567;-2.8557,4.6553,1.4616;.8502,4.9612,.9117;1.4789,4.2449,-2.1116;-5.6799,-1.001,-.7467;2.121,-1.5948,2.3256;.0413,-3.9914,2.504;/R:/0/N:27,2,22,12,1,9,30,31,6,5,25,26,15,16,3,8,29,4,24,13,28,23;7,17,11,10,14,20,21,18,19/E:(7,8)(11,12)(15,16);(6,7)(8,9)/CRV:7.1,8.1,10.1,11.1,12.1,14.1,15.1,16.1,21.3,22.3;4.1,6.1,7.1 0.0395130 0.0374141 0.0219732 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 947 947 947 947 947 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -10036.0541132803 -10036.0541132802 0.000000000142 -10036.0541132809 -0.000000000760 -10036.0541133 3 -0.0000 9.701661146302e+03 -4.829680527076e+04 1.628128960116e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761999925 LenY= 14761042463 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Density fitting will be used, IDenFit= 2 NucTyp= 0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 10820 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 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= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.95D-13 1.00D-09 XBig12= 2.10D+04 2.39D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.95D-13 1.00D-09 XBig12= 1.75D+04 9.76D+00. 108 vectors produced by pass 2 Test12= 2.95D-13 1.00D-09 XBig12= 1.20D+03 1.60D+00. 108 vectors produced by pass 3 Test12= 2.95D-13 1.00D-09 XBig12= 4.24D+01 2.10D-01. 108 vectors produced by pass 4 Test12= 2.95D-13 1.00D-09 XBig12= 8.31D-01 3.56D-02. 108 vectors produced by pass 5 Test12= 2.95D-13 1.00D-09 XBig12= 4.94D-03 2.41D-03. 108 vectors produced by pass 6 Test12= 2.95D-13 1.00D-09 XBig12= 2.91D-05 1.40D-04. 68 vectors produced by pass 7 Test12= 2.95D-13 1.00D-09 XBig12= 7.52D-08 6.09D-06. 8 vectors produced by pass 8 Test12= 2.95D-13 1.00D-09 XBig12= 2.12D-10 3.46D-07. 3 vectors produced by pass 9 Test12= 2.95D-13 1.00D-09 XBig12= 4.94D-13 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-13 Solved reduced A of dimension 835 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 826.92 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|A|A|A|A|A|A|A|A|A 33.4531 36.2377 43.9278 51.8044 54.4118 56.8727 59.1755 64.7631 69.1400 75.4414 79.6197 82.2005 83.8635 84.6235 90.2660 94.6809 96.0484 98.8657 99.3791 103.1622 108.8878 109.6663 110.6741 113.6048 114.5332 118.2892 120.2132 122.9171 127.0828 129.2639 131.4804 133.4682 137.6941 139.8918 143.5410 145.1341 150.4804 156.3778 158.4420 165.2928 165.5585 172.8598 174.6825 179.5032 182.4434 186.3888 192.4504 193.9007 196.6862 199.2288 200.4165 206.7181 211.1037 224.5140 239.8845 244.9750 257.0226 259.1887 270.8069 275.7780 278.8330 286.4885 291.8655 296.8559 306.0291 313.5981 320.1797 326.0732 330.5290 338.1449 348.9789 361.1926 368.1536 373.1978 385.8947 387.7890 404.4504 405.6964 419.6650 465.7578 505.0453 506.6517 508.8765 514.3034 518.0226 522.7925 534.3627 538.3441 540.3741 541.7757 546.2805 558.6381 631.8115 634.9396 671.1039 693.2615 717.3700 2675.1950 2679.3890 2681.7657 2682.9598 2688.5595 30.5824 29.4628 26.3453 35.5883 45.3959 32.8736 40.2425 33.9303 38.3358 36.6185 30.1551 36.1587 29.2853 27.8522 29.2023 26.6239 26.9305 27.8674 35.5290 22.7733 30.6528 31.9980 32.3324 29.9989 32.3433 32.4104 23.3883 25.6048 36.4223 34.3455 32.8179 26.0699 29.6868 23.6661 32.1577 26.5154 21.8792 26.3849 27.8309 19.2379 33.8149 27.5019 31.4226 24.4382 25.2874 18.0678 27.0531 26.3635 24.5403 31.9695 33.1237 29.2212 27.2311 26.4354 15.5658 26.3136 24.0346 24.1941 21.8489 20.1887 3.7924 3.5135 14.5248 23.0458 19.6811 7.2094 19.4278 20.9576 5.4424 26.8589 14.5500 1.4721 2.0493 6.0313 20.3942 2.1296 27.1013 13.6777 30.5131 31.7184 23.1815 2.2344 16.2907 26.2500 1.8923 2.1243 19.7725 4.0203 5.3656 16.5698 16.2144 35.3944 1.0527 1.0943 1.0548 1.0487 1.0393 1.0379 1.0376 1.0378 1.0377 1.0380 0.0202 0.0228 0.0300 0.0563 0.0792 0.0626 0.0830 0.0838 0.1080 0.1228 0.1126 0.1440 0.1214 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0.229916e+01 0.361569 0.832544 27 0.227188e+01 0.356386 0.820609 28 0.223503e+01 0.349284 0.804256 29 0.218141e+01 0.338738 0.779973 30 0.215476e+01 0.333399 0.767680 31 0.212861e+01 0.328096 0.755469 32 0.210592e+01 0.323442 0.744752 33 0.205993e+01 0.313853 0.722674 34 0.203715e+01 0.309024 0.711554 35 0.200093e+01 0.301232 0.693611 36 0.198571e+01 0.297915 0.685975 37 0.193708e+01 0.287147 0.661180 38 0.188745e+01 0.275876 0.635227 39 0.187099e+01 0.272072 0.626469 40 0.181946e+01 0.259942 0.598539 41 0.181755e+01 0.259486 0.597489 42 0.176752e+01 0.247365 0.569579 43 0.175572e+01 0.244456 0.562880 44 0.172573e+01 0.236973 0.545652 45 0.170827e+01 0.232556 0.535479 46 0.168575e+01 0.226793 0.522210 47 0.165307e+01 0.218291 0.502635 48 0.164558e+01 0.216318 0.498090 49 0.163151e+01 0.212590 0.489507 50 0.161904e+01 0.209259 0.481836 51 0.161334e+01 0.207725 0.478304 52 0.158423e+01 0.199819 0.460100 53 0.156509e+01 0.194538 0.447940 54 0.151156e+01 0.179425 0.413142 55 0.145823e+01 0.163826 0.377224 56 0.144219e+01 0.159024 0.366166 57 0.140705e+01 0.148310 0.341498 58 0.140112e+01 0.146476 0.337274 59 0.137114e+01 0.137080 0.315639 60 0.135918e+01 0.133276 0.306880 61 0.135207e+01 0.131000 0.301638 62 0.133502e+01 0.125489 0.288949 63 0.132367e+01 0.121778 0.280405 64 0.131355e+01 0.118446 0.272733 65 0.129595e+01 0.112589 0.259247 66 0.128234e+01 0.108004 0.248688 67 0.127112e+01 0.104187 0.239900 68 0.126153e+01 0.100898 0.232327 69 0.125455e+01 0.098489 0.226779 70 0.124313e+01 0.094518 0.217635 71 0.122793e+01 0.089172 0.205327 72 0.121211e+01 0.083543 0.192365 73 0.120368e+01 0.080511 0.185383 74 0.119781e+01 0.078389 0.180497 75 0.118389e+01 0.073313 0.168809 76 0.118192e+01 0.072587 0.167137 77 0.116554e+01 0.066526 0.153181 78 0.116438e+01 0.066095 0.152189 79 0.115204e+01 0.061466 0.141531 80 0.111813e+01 0.048494 0.111661 81 0.109578e+01 0.039723 0.091465 82 0.109497e+01 0.039401 0.090725 83 0.109386e+01 0.038961 0.089712 84 0.109121e+01 0.037909 0.087288 85 0.108944e+01 0.037205 0.085667 86 0.108723e+01 0.036322 0.083634 87 0.108211e+01 0.034269 0.078908 88 0.108042e+01 0.033591 0.077347 89 0.107957e+01 0.033251 0.076563 90 0.107899e+01 0.033018 0.076027 91 0.107716e+01 0.032281 0.074330 92 0.107237e+01 0.030345 0.069873 0.100000e+01 0.000000 0.000000 0.218756e+10 9.339959 21.506051 0.152277e+09 8.182633 18.841210 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5736 -1.1387 0.7764 1.4927 -546.9292 -540.9935 -491.9567 7.9450 -4.1525 1.2678 -20.3027 -14.3670 34.6698 7.9450 -4.1525 1.2678 -60.0162 -10.1052 -1.0655 28.4193 -25.9498 6.3168 13.0837 -10.4169 -2.5291 12.1574 -26289.7023 -25178.4590 -4608.2812 185.2722 -177.1920 56.7569 240.7412 -65.2710 -11.0570 -8682.2927 -5129.1241 -4842.7392 30.4308 0.8843 19.0936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -10036.0541133 0. 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