Gaussian 16 GINC-C0240 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;12;17;22;2;7;27;6;9;11;14;29;3;4;5;8;10;13;15;16;18;19;20;21;23;24;25;26;28;30;31/CRV:;;;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;;/rA:36nMoMoS1SS1SMoS1SS1SMoS1S3S1S1MoS1SS1S1MoS3SS1S1MoS3S3S1S1HHHHH/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;s29;/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;4.37,1.363,-2.462;/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)(19,20)(23,24)/CRV:9.1,10.1,11.1,12.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,22.1,23.1,24.1,26.3,27.3,30.3,31.3 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 17 17 17 17 22 22 22 22 27 27 27 27 29 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 18 19 20 21 23 24 25 26 28 29 30 31 36 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 2.7178 2.3781 2.1373 2.1406 2.5825 2.3699 2.1576 2.1265 2.6222 2.3203 2.1507 2.132 1.3101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 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 2 27 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 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 29 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 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 36 36 105.398 106.8657 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 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 132.5911 132.5649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 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 4 5 5 6 6 28 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 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 9 28 28 30 30 31 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 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 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 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 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 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 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 36 27 36 27 36 27 36 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 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 36 2 36 2 36 2 36 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 65.2593 73.5684 -106.4154 178.8638 -1.12 -28.9743 151.0419 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 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 -121.3455 26.2946 -153.7216 174.846 -5.1702 -72.9314 107.0524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00377 0.00487 0.00640 0.00794 0.00913 0.01134 0.01243 0.01378 0.01459 0.01617 0.01682 0.02020 0.02254 0.02431 0.02617 0.02853 0.03120 0.03268 0.03447 0.03887 0.04068 0.04127 0.04716 0.04872 0.05179 0.05580 0.05925 0.06324 0.06709 0.06988 0.07101 0.07678 0.08003 0.08055 0.08201 0.08421 0.08826 0.09022 0.09441 0.09563 0.09691 0.09941 0.10426 0.10579 0.10796 0.10923 0.11043 0.11299 0.11665 0.11702 0.11964 0.12075 0.12236 0.12659 0.12798 0.12964 0.13251 0.13490 0.13574 0.13989 0.14280 0.14551 0.14692 0.14890 0.15322 0.15385 0.15613 0.15905 0.16217 0.16735 0.17075 0.17169 0.17784 0.18184 0.18230 0.18742 0.19337 0.19818 0.20490 0.21518 0.23327 0.23498 0.23604 0.23801 0.24343 0.24378 0.24653 0.25250 0.25298 0.25555 0.25614 0.25623 0.25752 0.25794 0.26098 0.27276 0.28717 0.30041 0.34335 0.42939 0.84970 -3.26762359e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 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-0.00011 0.00005 0.00011 0.00008 0.00005 0.00003 -0.00004 0.00002 -0.00005 -0.00003 -0.00010 0.00010 0.00003 0.00022 0.00001 -0.00002 0.00002 -0.00008 0.00004 -0.00007 0.00005 -0.00024 -0.00013 -0.00006 0.00006 0.00008 0.00049 -0.00006 0.00035 0.00005 0.00046 0.00012 0.00053 4.05838 4.30753 4.15273 4.82921 5.20349 4.15387 3.98655 4.56030 4.49266 5.02172 4.88467 2.55116 5.41829 4.02036 4.56792 4.38348 4.29239 4.64896 2.55504 2.55021 4.94018 4.01462 4.05600 4.92790 4.43024 4.80536 2.55519 5.02228 4.54850 4.03511 4.01500 4.86432 4.42303 4.06273 4.00916 4.98670 4.75932 4.03020 3.99741 2.55488 1.81962 1.88898 1.62601 1.62094 1.82000 2.65050 1.40656 1.58175 2.72272 1.33635 1.83210 1.68810 1.70232 2.64001 1.84072 1.79292 1.81073 2.50889 1.30007 1.34483 2.07695 1.68364 1.49048 1.44887 1.38024 2.94352 1.58026 1.79863 1.84572 2.73055 1.72275 1.67553 1.87904 1.62708 1.67884 1.76214 1.64351 1.52184 1.40261 2.74614 1.88820 1.69018 1.81151 2.66676 1.74402 1.46320 1.95082 1.74716 1.77678 1.36452 2.70291 1.57515 1.69187 1.47569 2.69345 1.66794 1.70778 1.79492 1.89636 1.44171 1.56201 1.34396 2.72471 1.54339 1.65637 1.47765 2.58158 1.76789 1.73759 1.80969 1.89193 1.72604 1.75729 1.47045 1.67184 1.33653 2.55710 1.72826 1.79021 1.31028 2.63432 1.77608 1.69531 1.75122 1.87110 1.74500 1.81546 1.71117 1.64307 1.71995 1.72175 1.68481 0.18773 -2.35072 2.43539 -0.20533 -1.70240 -2.98916 1.79695 0.15876 -1.60357 1.97359 0.21126 -2.49393 2.02692 -1.45687 3.06398 3.10887 1.22345 -1.33489 0.00506 0.51546 -1.36266 2.48043 -3.11352 1.30190 -3.13371 -3.10890 -1.26133 -0.65876 1.18881 -1.33874 0.50884 -1.96237 2.58594 1.21680 -0.51807 3.00634 1.27147 -0.53140 -2.26627 1.31185 0.59970 -1.32682 3.06557 2.84187 1.13941 1.25165 -0.45081 -1.62165 2.95907 -0.48434 -2.18680 -1.56186 -3.05057 -0.85240 1.38208 -2.96641 -1.52457 2.59794 0.35573 -1.50193 1.44837 3.07233 -0.39128 1.39448 0.82213 -1.23556 3.12749 3.05933 2.48698 0.42929 -1.49085 3.08716 -1.32587 1.20146 3.07161 -1.51626 0.35389 -0.70625 1.16390 1.52960 -3.00905 -3.12891 -1.38438 0.41315 2.15768 -1.32753 0.41700 -1.26293 1.20609 -3.12815 -0.46169 1.52743 0.69682 -1.21112 -3.11053 -0.32349 -1.15409 -3.06204 1.32174 3.12752 -0.33456 -2.02381 1.45296 1.15144 0.33900 3.03130 -1.31006 -1.57930 2.99350 1.29332 -0.41708 -0.44314 -2.15353 3.08972 1.37932 1.16131 0.46747 3.04892 -1.28398 -1.58398 2.91100 1.24317 -0.54504 -0.11087 -1.89907 2.94856 1.16036 1.05517 2.78839 0.47852 2.21175 3.12160 -1.42836 -1.25887 0.47436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000026 0.001258 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.981428e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 17 17 17 17 22 22 22 22 27 27 27 27 29 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 18 19 20 21 23 24 25 26 28 29 30 31 36 2.1476 2.2795 2.1975 2.5556 2.7537 2.1982 2.1096 2.4132 2.3773 2.6572 2.5847 1.35 2.8675 2.1275 2.4172 2.3197 2.2714 2.46 1.3521 1.3495 2.6142 2.1244 2.1463 2.6079 2.3443 2.5429 1.3521 2.6576 2.407 2.1353 2.1247 2.5742 2.3407 2.1499 2.1215 2.6391 2.5185 2.1327 2.1153 1.352 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 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 2 27 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 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 29 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 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 36 36 104.2559 108.2312 93.1561 92.867 104.2825 151.8621 80.5866 90.6321 156.0055 76.5663 104.9772 96.716 97.5372 151.2567 105.4697 102.7237 103.7465 143.7484 74.4867 77.055 119.0074 96.4594 85.3875 83.0178 79.0775 168.659 90.5379 103.051 105.7533 156.451 98.7111 96.0005 107.6567 93.2403 96.1849 100.9775 94.1628 87.1973 80.3617 157.3366 108.1847 96.8331 103.7953 152.801 99.9309 83.8301 111.7669 100.0986 101.7915 78.185 154.8718 90.2535 96.9335 84.5524 154.3258 95.562 97.8416 102.8398 108.6569 82.6051 89.4998 77.0027 156.1088 88.4328 94.9077 84.6557 147.9159 101.2946 99.561 103.6844 108.3968 98.8899 100.6837 84.2552 95.7988 76.5746 146.5026 99.0278 102.575 75.0669 150.9282 101.7731 97.133 100.3406 107.202 99.9873 104.0238 98.0398 94.1446 98.5231 98.6399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 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 4 5 5 6 6 28 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 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 9 28 28 30 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 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 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 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 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 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 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 36 27 36 27 36 27 36 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 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 36 2 36 2 36 2 96.5365 10.7569 -134.703 139.5174 -11.7612 -97.5408 -171.2667 102.9538 9.0921 -91.8816 113.0746 12.1008 -142.892 116.1343 -83.4706 175.5556 178.1303 70.1 -76.4802 0.3018 29.5512 -78.0621 142.1295 -178.3771 74.5843 -179.5509 -178.1307 -72.2659 -37.7455 68.1193 -76.7071 29.1577 -112.4513 148.1584 69.7083 -29.6821 172.2454 72.8551 -30.4535 -129.8438 75.1641 34.3741 -76.0217 175.646 162.8176 65.2749 71.7078 -25.8349 -92.9237 169.5336 -27.8068 -125.3496 -89.4962 -174.7828 -48.8547 79.1887 -169.9591 -87.3596 148.8614 20.3743 -86.0006 82.9914 176.0346 -22.4097 79.8953 47.1105 -70.7863 179.1996 175.2982 142.5135 24.6167 -85.3974 176.8863 -75.979 68.8441 175.9787 -86.8768 20.2578 -40.4779 66.6567 87.6379 -172.4084 -179.2777 -79.324 23.6757 123.6294 -76.0628 23.891 -72.3492 69.0964 -179.2356 -26.4517 87.5201 39.927 -69.386 -178.2182 -18.5152 -66.1084 -175.4213 75.7464 179.198 -19.161 -115.935 83.2547 65.9695 19.4165 173.6764 -75.0642 -90.4886 171.517 74.1006 -23.8938 -25.3882 -123.3826 177.022 79.0276 66.5254 26.7834 174.6917 -73.5677 -90.7513 166.7856 71.2322 -31.2309 -6.3384 -108.8016 168.9434 66.4803 60.4517 159.7348 27.4205 126.7036 178.8514 -81.8655 -72.1344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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 28 16 No pseudopotential on this center. 29 16 No pseudopotential on this center. 30 16 No pseudopotential on this center. 31 16 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 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 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5.897676 5.067982 3.505011 6.978835 5.927590 2.124654 3.559749 3.546909 3.460659 0.000000 3.949237 4.125878 3.204371 2.584672 5.869000 4.594209 7.536404 6.092734 7.665842 9.198328 9.231647 3.476127 4.693772 5.472332 3.972796 5.333538 6.797933 5.754239 7.816760 7.441968 8.460586 0.000000 2.555568 4.117390 3.427458 3.211566 5.743271 5.639796 5.373775 4.690500 5.667976 6.799727 7.387929 2.607874 3.388795 3.369280 3.554241 4.622204 4.611264 3.318300 5.871350 5.746899 6.042508 2.574180 0.000000 4.066899 5.926105 3.640232 4.818943 7.884656 6.175897 7.459658 6.192874 8.425586 9.186985 9.192851 2.344335 3.622436 4.862134 3.519147 3.440681 5.989306 5.901666 7.040199 5.982516 7.882238 2.340667 3.314022 0.000000 5.112828 4.384026 3.451541 3.316426 6.054298 3.647594 8.868262 6.892347 8.837039 10.716064 10.180412 5.328541 5.984899 7.489965 5.899522 6.850348 8.510500 7.420644 9.123889 9.026423 10.316319 2.149910 4.541644 3.431111 0.000000 5.750253 5.563519 5.312905 3.481338 6.854583 6.185352 9.008323 7.955906 9.013269 10.404581 10.928405 4.056070 6.256646 5.934219 3.342417 5.907176 7.854449 6.935364 9.310844 8.404341 9.244140 2.121544 3.642330 3.511301 3.464393 0.000000 4.250786 3.790922 4.875552 5.672352 4.254155 5.301407 4.307414 3.078214 2.460026 5.598399 4.329251 7.947513 6.207918 7.682169 9.300522 9.355815 6.917573 4.615502 6.160891 8.704451 7.805409 7.024082 5.767256 8.038810 7.625187 8.651416 0.000000 2.753653 2.377299 3.575807 3.443041 3.508723 4.552819 4.356223 3.274964 3.162539 5.773159 5.631505 5.729798 4.844405 5.694152 6.812826 7.451443 5.737192 3.265783 5.911046 7.476068 6.810389 4.726116 3.292992 5.976546 5.793860 6.138924 2.639056 0.000000 3.992144 2.657206 3.391354 4.704834 3.765002 3.074777 5.806345 3.483413 4.767385 7.559113 5.937272 7.600576 6.006285 8.169184 8.994175 9.040786 7.721985 5.709084 7.050263 9.125253 9.117623 5.864271 5.561033 6.956085 5.813620 7.715375 2.518531 3.143580 0.000000 5.425880 5.618674 5.983708 7.588731 6.118505 6.564578 4.641407 3.477996 3.499496 5.845869 3.493041 9.302427 7.010509 8.966228 10.903103 10.382244 7.655284 5.827061 6.234288 9.276590 8.508576 8.649616 7.445704 9.311291 9.048917 10.453239 2.132670 4.620733 3.496455 0.000000 6.021412 4.185721 6.379042 6.098288 3.524020 5.723244 6.113698 5.178237 3.576634 6.980102 6.061459 9.423424 8.102033 9.143534 10.468808 11.052341 8.687761 6.172480 8.142487 10.582627 9.337997 8.040303 6.983646 9.476431 8.508157 9.401118 2.115343 3.703696 3.567949 3.419258 0.000000 5.558108 6.346386 6.994202 7.811762 6.645332 8.141436 3.238706 4.060207 1.352072 3.407862 2.961708 8.795038 6.909157 7.639946 10.135688 9.898033 6.354454 4.396524 5.427605 8.329859 6.484697 8.905066 6.950925 9.562657 9.965188 10.329306 2.931983 4.386990 5.371200 3.121048 3.876325 0.000000 4.836925 6.894854 5.967684 8.406070 7.992750 7.878726 2.984318 2.603291 3.898506 4.376405 1.349511 8.330354 5.566962 7.721069 10.187010 8.881727 5.812772 4.903552 3.845697 7.152071 6.708136 8.695860 7.162622 8.655859 9.400468 10.541476 3.902088 5.344388 5.027987 2.830846 5.791005 3.539130 0.000000 5.804580 2.894685 4.137634 3.071652 3.819426 1.349998 9.053030 6.860752 8.121939 10.810537 9.901093 7.529371 7.493597 9.080060 8.162690 9.283265 9.748704 7.928786 9.943485 10.782186 11.340054 4.260868 5.742462 6.105229 3.098137 5.491148 6.344648 5.181043 4.319759 7.790498 6.586498 9.105829 9.058399 0.000000 4.100776 6.439923 5.806309 5.731617 7.708708 8.277395 4.850065 5.613157 5.716033 5.517598 7.246662 3.146706 3.982394 1.352144 3.731988 4.427600 3.114495 2.676763 5.165749 4.466230 3.779647 5.182054 2.791258 5.175043 7.254101 5.596657 6.888034 4.773879 7.544266 8.375627 8.144892 6.884548 7.504709 8.464335 0.000000 5.317538 3.154896 4.584738 5.310531 3.536690 3.202378 6.901203 4.718067 5.460472 8.503643 6.781833 8.836175 7.355809 9.409490 10.109170 10.346642 9.005696 6.874653 8.286001 10.462868 10.302865 6.807996 6.686811 8.103886 6.519221 8.540480 3.032124 4.065796 1.351952 3.792505 3.284088 5.912320 5.886006 4.412215 8.698806 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;12;17;22;2;7;27;6;9;11;14;29;3;4;5;8;10;13;15;16;18;19;20;21;23;24;25;26;28;30;31/CRV:;;;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;;/rA:36nMoMoS1SS1SMoS1SS1SMoS1S3S1S1MoSSS1S1MoS3SS1S1MoSS3S1S1HHHHH/rB:;s1;s2;s2;s2;;s1;;s7;s7;;s1;s12;s12;s12;s14;s7s17;s7s17;s17;s17;s4;s1s12s22;s12s22;s22;s22;s9;s2s27;s2s27;s27;s27;s9;s11;s6;s14;s29;/rC:.0676,-.0449,-.8309;-2.005,-3.1319,.4652;-.0804,-1.8951,-1.911;-.0859,-3.8404,1.2696;-3.4566,-3.8197,1.8327;-2.1077,-4.6558,-1.4032;-1.3503,3.3592,-.0089;-1.7372,1.1593,-1.5302;-3.2872,1.893,1.5148;-1.6765,4.9196,1.4001;-3.297,4.0534,-1.2625;3.863,-.3677,.1084;1.7959,1.0682,-1.6074;3.2787,1.7569,1.515;5.0065,-1.2677,1.6561;5.168,.8851,-1.0467;1.9391,3.4436,.1634;.0215,1.8883,1.1467;.2577,4.1266,-1.4176;3.6546,3.8568,-1.039;1.7958,4.9286,1.6762;2.0831,-3.3495,-.0477;1.5177,-1.0703,1.0067;3.52,-2.1121,-1.4199;1.5311,-4.9079,-1.422;3.3761,-4.1758,1.4174;-4.0748,.0254,.1207;-1.767,-.8429,1.0613;-3.4322,-1.8809,-1.3946;-5.208,1.1298,-1.3091;-5.4542,-.9499,1.3937;-4.2908,2.7427,1.2005;-3.3604,3.0821,-2.1972;-1.4144,-5.6571,-.8208;2.3326,1.2457,2.3347;-4.5678,-2.6082,-1.2987;/R:/0/N:1,7,27,17,2,12,22,3,8,13,11,10,9,30,31,20,21,6,5,15,16,25,26,18,19,29,28,14,4,24,23/E:(8,9,10)(14,15)(16,17)(20,21)(22,23)(24,25)/CRV:8.1,9.1,10.1,12.1,14.1,15.1,16.1,17.1,19.1,20.1,21.1,22.1,23.1,26.3,28.3,31.3 0.0386020 0.0376823 0.0217970 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 1 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 2 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 7 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 12 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -10036.0515731 0. 0. 0. 6.073E-9 5.19E-5 -9.806115,-12.4633579,22.2694729,3.800146,-2.1735272,0.3224259 C01 [X(H5Mo7S24)] 1.3972159 -0.2881425 0.1570123 0.000059376 0.000040392 -0.000049984 0.000043236 -0.000029840 0.000054917 -0.000030155 -0.000010196 0.000022372 0.000006176 0.000009077 -0.000041411 -0.000027893 0.000003466 -0.000020635 0.000023832 -0.000066003 0.000009453 0.000003039 0.000179801 0.000232673 -0.000036552 -0.000087233 -0.000042697 -0.000008734 -0.000020904 -0.000087048 -0.000022913 -0.000052366 -0.000023155 -0.000004966 -0.000028256 -0.000025227 0.000076099 0.000087815 0.000070191 0.000030977 0.000048494 0.000006901 0.000027475 -0.000019860 -0.000013281 0.000010619 -0.000027501 -0.000027352 0.000057213 -0.000021696 0.000056463 -0.000037698 -0.000011915 0.000030876 0.000029137 -0.000071986 -0.000090585 -0.000009209 -0.000001672 -0.000057468 -0.000018631 0.000024481 0.000017194 -0.000007644 0.000014887 -0.000023959 -0.000016312 -0.000024164 0.000119053 -0.000061660 -0.000043372 -0.000024360 -0.000020772 0.000007221 -0.000081772 0.000028568 0.000016463 0.000024574 0.000008742 0.000000642 0.000010751 -0.000012401 0.000039601 -0.000044728 0.000001973 0.000061412 0.000069693 -0.000049102 0.000116445 -0.000168083 -0.000007640 0.000001313 0.000010484 0.000020257 -0.000024970 0.000035360 -0.000008498 -0.000052236 -0.000003635 -0.000010726 0.000017210 -0.000020915 0.000000014 0.000017174 0.000015409 0.000005916 -0.000025555 0.000004764 -0.000041143 -0.000066168 0.000055167 1441.140000000001 AuxInfo=1/1/N:1;12;17;22;2;7;27;6;9;11;14;29;3;4;5;8;10;13;15;16;18;19;20;21;23;24;25;26;28;30;31/CRV:;;;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;;/rA:36nMoMoS1SS1SMoS1SS1SMoS1S3S1S1MoSSS1S1MoS3SS1S1MoSS3S1S1HHHHH/rB:;s1;s2;s2;s2;;s1;;s7;s7;;s1;s12;s12;s12;s14;s7s17;s7s17;s17;s17;s4;s1s12s22;s12s22;s22;s22;s9;s2s27;s2s27;s27;s27;s9;s11;s6;s14;s29;/rC:-.0967,.0514,-.8617;2.6758,2.5588,.3757;.4647,1.8123,-1.9554;.9967,3.704,1.2129;4.2766,2.8834,1.7107;3.0998,4.0125,-1.5033;.4881,-3.5913,-.0473;1.3557,-1.548,-1.5888;2.7483,-2.6257,1.4298;.4626,-5.1829,1.3643;2.1882,-4.7296,-1.3343;-3.6869,1.2681,.1491;-2.0554,-.6199,-1.5979;-3.5958,-.9329,1.5567;-4.5523,2.4159,1.7135;-5.2754,.3601,-.973;-2.723,-2.8912,.1893;-.4713,-1.8351,1.126;-1.2844,-3.956,-1.42;-4.5116,-2.8861,-.9771;-2.906,-4.366,1.7077;-1.253,3.7413,-.059;-1.2242,1.3941,.9976;-2.9703,2.8793,-1.3957;-.3745,5.1223,-1.453;-2.2828,4.8528,1.4259;3.9287,-1.0003,.0097;1.9128,.3926,.9898;3.7269,1.0024,-1.5041;4.7378,-2.3441,-1.4353;5.5258,-.3794,1.25;3.5147,-3.6899,1.1011;2.4617,-3.8023,-2.2758;2.6762,5.1505,-.9135;-2.5389,-.6603,2.3548;5.0045,1.4391,-1.4345;/R:/0/N:1,7,27,17,2,12,22,3,8,13,11,10,9,30,31,20,21,6,5,15,16,25,26,18,19,29,28,14,4,24,23/E:(8,9,10)(14,15)(16,17)(20,21)(22,23)(24,25)/CRV:8.1,9.1,10.1,12.1,14.1,15.1,16.1,17.1,19.1,20.1,21.1,22.1,23.1,26.3,28.3,31.3 Gaussian 16 GINC-C0240 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;12;17;22;2;7;27;6;9;11;14;29;3;4;5;8;10;13;15;16;18;19;20;21;23;24;25;26;28;30;31/CRV:;;;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;;/rA:36nMoMoS1SS1SMoS1SS1SMoS1S3S1S1MoSSS1S1MoS3SS1S1MoSS3S1S1HHHHH/rB:;s1;s2;s2;s2;;s1;;s7;s7;;s1;s12;s12;s12;s14;s7s17;s7s17;s17;s17;s4;s1s12s22;s12s22;s22;s22;s9;s2s27;s2s27;s27;s27;s9;s11;s6;s14;s29;/rC:-.0967,.0514,-.8617;2.6758,2.5588,.3757;.4647,1.8123,-1.9554;.9967,3.704,1.2129;4.2766,2.8834,1.7107;3.0998,4.0125,-1.5033;.4881,-3.5913,-.0473;1.3557,-1.548,-1.5888;2.7483,-2.6257,1.4298;.4626,-5.1829,1.3643;2.1882,-4.7296,-1.3343;-3.6869,1.2681,.1491;-2.0554,-.6199,-1.5979;-3.5958,-.9329,1.5567;-4.5523,2.4159,1.7135;-5.2754,.3601,-.973;-2.723,-2.8912,.1893;-.4713,-1.8351,1.126;-1.2844,-3.956,-1.42;-4.5116,-2.8861,-.9771;-2.906,-4.366,1.7077;-1.253,3.7413,-.059;-1.2242,1.3941,.9976;-2.9703,2.8793,-1.3957;-.3745,5.1223,-1.453;-2.2828,4.8528,1.4259;3.9287,-1.0003,.0097;1.9128,.3926,.9898;3.7269,1.0024,-1.5041;4.7378,-2.3441,-1.4353;5.5258,-.3794,1.25;3.5147,-3.6899,1.1011;2.4617,-3.8023,-2.2758;2.6762,5.1505,-.9135;-2.5389,-.6603,2.3548;5.0045,1.4391,-1.4345;/R:/0/N:1,7,27,17,2,12,22,3,8,13,11,10,9,30,31,20,21,6,5,15,16,25,26,18,19,29,28,14,4,24,23/E:(8,9,10)(14,15)(16,17)(20,21)(22,23)(24,25)/CRV:8.1,9.1,10.1,12.1,14.1,15.1,16.1,17.1,19.1,20.1,21.1,22.1,23.1,26.3,28.3,31.3 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 17 17 17 17 22 22 22 22 27 27 27 27 29 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 18 19 20 21 23 24 25 26 28 29 30 31 36 2.1476 2.2795 2.1975 2.5556 2.7537 2.1982 2.1096 2.4132 2.3773 2.6572 2.5847 1.35 2.8675 2.1275 2.4172 2.3197 2.2714 2.46 1.3521 1.3495 2.6142 2.1244 2.1463 2.6079 2.3443 2.5429 1.3521 2.6576 2.407 2.1353 2.1247 2.5742 2.3407 2.1499 2.1215 2.6391 2.5185 2.1327 2.1153 1.352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 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 2 27 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 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 29 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 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 36 36 104.2559 108.2312 93.1561 92.867 104.2825 151.8621 80.5866 90.6321 156.0055 76.5663 104.9772 96.716 97.5372 151.2567 105.4697 102.7237 103.7465 143.7484 74.4867 77.055 119.0074 96.4594 85.3875 83.0178 79.0775 168.659 90.5379 103.051 105.7533 156.451 98.7111 96.0005 107.6567 93.2403 96.1849 100.9775 94.1628 87.1973 80.3617 157.3366 108.1847 96.8331 103.7953 152.801 99.9309 83.8301 111.7669 100.0986 101.7915 78.185 154.8718 90.2535 96.9335 84.5524 154.3258 95.562 97.8416 102.8398 108.6569 82.6051 89.4998 77.0027 156.1088 88.4328 94.9077 84.6557 147.9159 101.2946 99.561 103.6844 108.3968 98.8899 100.6837 84.2552 95.7988 76.5746 146.5026 99.0278 102.575 75.0669 150.9282 101.7731 97.133 100.3406 107.202 99.9873 104.0238 98.0398 94.1446 98.5231 98.6399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 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 4 5 5 6 6 28 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 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 9 28 28 30 30 31 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 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 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 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 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 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 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 36 27 36 27 36 27 36 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 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 36 2 36 2 36 2 36 96.5365 10.7569 -134.703 139.5174 -11.7612 -97.5408 -171.2667 102.9538 9.0921 -91.8816 113.0746 12.1008 -142.892 116.1343 -83.4706 175.5556 178.1303 70.1 -76.4802 0.3018 29.5512 -78.0621 142.1295 -178.3771 74.5843 -179.5509 -178.1307 -72.2659 -37.7455 68.1193 -76.7071 29.1577 -112.4513 148.1584 69.7083 -29.6821 172.2454 72.8551 -30.4535 -129.8438 75.1641 34.3741 -76.0217 175.646 162.8176 65.2749 71.7078 -25.8349 -92.9237 169.5336 -27.8068 -125.3496 -89.4962 -174.7828 -48.8547 79.1887 -169.9591 -87.3596 148.8614 20.3743 -86.0006 82.9914 176.0346 -22.4097 79.8953 47.1105 -70.7863 179.1996 175.2982 142.5135 24.6167 -85.3974 176.8863 -75.979 68.8441 175.9787 -86.8768 20.2578 -40.4779 66.6567 87.6379 -172.4084 -179.2777 -79.324 23.6757 123.6294 -76.0628 23.891 -72.3492 69.0964 -179.2356 -26.4517 87.5201 39.927 -69.386 -178.2182 -18.5152 -66.1084 -175.4213 75.7464 179.198 -19.161 -115.935 83.2547 65.9695 19.4165 173.6764 -75.0642 -90.4886 171.517 74.1006 -23.8938 -25.3882 -123.3826 177.022 79.0276 66.5254 26.7834 174.6917 -73.5677 -90.7513 166.7856 71.2322 -31.2309 -6.3384 -108.8016 168.9434 66.4803 60.4517 159.7348 27.4205 126.7036 178.8514 -81.8655 -72.1344 27.1487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00202 0.00289 0.00408 0.00470 0.00608 0.00619 0.00646 0.00781 0.00845 0.00949 0.00992 0.01082 0.01138 0.01232 0.01311 0.01423 0.01513 0.01573 0.01631 0.01919 0.01942 0.02061 0.02153 0.02217 0.02444 0.02591 0.02647 0.02824 0.02944 0.03037 0.03301 0.03352 0.03491 0.03855 0.04026 0.04223 0.04336 0.04586 0.04767 0.04974 0.05167 0.05496 0.05634 0.05754 0.06153 0.06300 0.06387 0.06505 0.06809 0.06963 0.07293 0.07576 0.07646 0.07846 0.08296 0.08352 0.08610 0.08820 0.08968 0.09254 0.09559 0.09924 0.10282 0.10322 0.10629 0.10751 0.11222 0.11639 0.11822 0.12512 0.12625 0.13393 0.13529 0.15187 0.15383 0.15908 0.16769 0.17899 0.18495 0.19438 0.22311 0.22927 0.23259 0.23674 0.24231 0.24829 0.25902 0.26379 0.26469 0.26635 0.26708 0.26797 0.27005 0.27159 0.27527 0.27952 0.28072 0.28856 0.32805 0.39741 0.86185 Angle between quadratic step and forces= 67.75 degrees. 1 2 3 0.00283515 0.00002185 0.00000000 0.00002957 0.00000573 0.00000573 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 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 4.05838 4.30760 4.15271 4.82932 5.20365 4.15398 3.98656 4.56035 4.49244 5.02139 4.88432 2.55113 5.41888 4.02045 4.56777 4.38365 4.29232 4.64877 2.55505 2.55021 4.94007 4.01463 4.05601 4.92817 4.43015 4.80545 2.55518 5.02223 4.54851 4.03509 4.01501 4.86450 4.42322 4.06274 4.00914 4.98709 4.75933 4.03016 3.99742 2.55482 1.81961 1.88899 1.62588 1.62084 1.82007 2.65049 1.40650 1.58183 2.72281 1.33633 1.83220 1.68801 1.70235 2.63993 1.84079 1.79287 1.81072 2.50888 1.30004 1.34486 2.07707 1.68353 1.49029 1.44893 1.38016 2.94366 1.58018 1.79858 1.84574 2.73058 1.72283 1.67552 1.87896 1.62735 1.67874 1.76239 1.64345 1.52188 1.40258 2.74604 1.88818 1.69006 1.81157 2.66688 1.74412 1.46311 1.95070 1.74705 1.77660 1.36459 2.70302 1.57522 1.69181 1.47572 2.69349 1.66787 1.70766 1.79489 1.89642 1.44173 1.56207 1.34395 2.72461 1.54344 1.65645 1.47752 2.58162 1.76792 1.73767 1.80963 1.89188 1.72595 1.75726 1.47053 1.67201 1.33648 2.55695 1.72836 1.79027 1.31016 2.63419 1.77628 1.69529 1.75127 1.87103 1.74511 1.81556 1.71112 1.64313 1.71955 1.72159 1.68488 0.18774 -2.35101 2.43504 -0.20527 -1.70241 -2.98917 1.79688 0.15869 -1.60364 1.97352 0.21120 -2.49394 2.02693 -1.45684 3.06402 3.10896 1.22348 -1.33483 0.00527 0.51577 -1.36244 2.48063 -3.11327 1.30174 -3.13375 -3.10897 -1.26128 -0.65878 1.18891 -1.33879 0.50890 -1.96265 2.58585 1.21664 -0.51805 3.00625 1.27156 -0.53151 -2.26620 1.31186 0.59994 -1.32683 3.06560 2.84170 1.13926 1.25154 -0.45090 -1.62182 2.95892 -0.48532 -2.18776 -1.56200 -3.05054 -0.85268 1.38210 -2.96635 -1.52471 2.59812 0.35560 -1.50099 1.44847 3.07238 -0.39112 1.39444 0.82223 -1.23545 3.12762 3.05953 2.48733 0.42964 -1.49047 3.08725 -1.32608 1.20156 3.07141 -1.51629 0.35357 -0.70647 1.16338 1.52957 -3.00909 -3.12899 -1.38447 0.41322 2.15774 -1.32755 0.41698 -1.26273 1.20596 -3.12825 -0.46167 1.52751 0.69686 -1.21101 -3.11049 -0.32315 -1.15381 -3.06168 1.32202 3.12759 -0.33442 -2.02345 1.45307 1.15138 0.33888 3.03122 -1.31012 -1.57932 2.99354 1.29330 -0.41703 -0.44311 -2.15343 3.08962 1.37929 1.16109 0.46746 3.04895 -1.28400 -1.58391 2.91096 1.24324 -0.54508 -0.11063 -1.89895 2.94862 1.16030 1.05508 2.78790 0.47858 2.21139 3.12155 -1.42882 -1.25898 0.47383 -0.00003 0.00005 -0.00004 -0.00000 0.00001 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00004 0.00002 -0.00006 0.00003 0.00002 -0.00011 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00005 -0.00005 -0.00010 0.00003 -0.00006 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00001 -0.00000 -0.00002 0.00006 -0.00002 0.00004 -0.00006 0.00002 -0.00003 -0.00001 0.00001 -0.00006 0.00002 0.00008 0.00003 0.00001 -0.00004 -0.00001 0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00004 -0.00002 -0.00006 0.00002 -0.00000 0.00001 0.00005 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00004 0.00002 0.00004 0.00002 0.00002 -0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00000 0.00004 -0.00000 0.00001 -0.00004 -0.00001 -0.00003 -0.00002 -0.00005 -0.00000 -0.00001 0.00006 0.00005 0.00002 0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00002 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00006 0.00002 -0.00003 0.00003 -0.00001 0.00005 -0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00000 -0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00000 0.00002 -0.00003 0.00002 -0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00005 -0.00004 -0.00002 -0.00000 0.00000 0.00001 0.00002 0.00004 0.00000 0.00002 0.00003 0.00005 -0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00039 -0.00052 0.00191 -0.00683 -0.00011 -0.00004 0.00030 -0.00009 0.00271 -0.00029 0.00011 -0.01546 -0.00055 0.00156 -0.00246 0.00200 0.00292 0.00007 0.00002 0.00113 -0.00032 0.00015 -0.00407 0.00041 -0.00018 -0.00002 0.00203 -0.00104 -0.00021 0.00004 -0.00008 0.00024 0.00020 -0.00009 0.00290 0.00116 0.00006 0.00042 -0.00023 0.00188 -0.00090 -0.00052 0.00199 -0.00083 0.00072 0.00134 -0.00120 -0.00166 -0.00002 -0.00023 -0.00009 0.00007 0.00030 -0.00077 -0.00074 -0.00013 0.00156 -0.00091 0.00188 -0.00060 0.00009 0.00365 0.00065 0.00186 -0.00331 0.00064 0.00185 0.00024 0.00126 -0.00351 -0.00047 -0.00007 0.00168 0.00069 -0.00080 0.00041 -0.00160 0.00035 0.00044 -0.00018 0.00161 0.00044 -0.00174 -0.00036 0.00090 0.00040 0.00079 -0.00039 -0.00076 -0.00123 0.00009 -0.00010 -0.00072 -0.00046 0.00039 0.00098 0.00062 -0.00014 -0.00007 -0.00028 0.00065 -0.00054 -0.00134 0.00097 0.00011 0.00015 -0.00010 -0.00009 0.00056 -0.00017 0.00118 0.00036 -0.00017 -0.00132 0.00076 0.00263 -0.00077 -0.00289 0.00161 0.00485 -0.00473 0.00169 -0.00069 0.00007 -0.00171 -0.00470 -0.00042 -0.00059 -0.00323 -0.00383 -0.00170 -0.00179 0.00311 0.00302 -0.00071 -0.00080 0.00047 0.00039 -0.00296 -0.00094 -0.00136 0.00066 -0.00103 0.00099 -0.00194 0.00007 0.00062 0.00151 -0.00018 0.00380 -0.00150 -0.00107 -0.00042 -0.00090 0.00301 -0.00228 0.00264 -0.00265 0.00197 -0.00332 0.00300 -0.00230 -0.00132 0.00299 0.00185 0.00616 0.00090 0.00520 0.00221 0.00651 -0.00170 -0.00615 -0.00227 -0.00199 0.00155 0.00028 0.00141 0.00015 0.00240 0.00114 0.01853 0.01726 -0.00013 -0.00374 0.00575 -0.00390 -0.00240 0.00151 -0.00814 0.00197 -0.01813 -0.00060 -0.00091 -0.00245 0.00182 0.00141 -0.00326 -0.00238 0.00381 0.00340 -0.00127 -0.00039 -0.00194 -0.00188 -0.00165 -0.00160 -0.00035 -0.00029 0.00301 0.00307 -0.00026 -0.00001 -0.00007 0.00018 0.00091 0.00115 0.00033 0.00058 -0.00381 0.00130 0.00112 -0.00054 0.00034 0.00227 0.00054 0.00068 -0.00049 0.00144 -0.00029 -0.00015 -0.00182 -0.00213 -0.00284 -0.00159 -0.00016 0.00179 0.00131 0.00160 0.00227 0.00112 0.00051 -0.00064 0.00048 -0.00067 0.00111 -0.00004 0.00459 0.00019 0.00035 0.00030 -0.00177 0.00109 -0.00054 0.00231 -0.00401 -0.00115 0.00015 0.00300 -0.00200 -0.00576 -0.00226 -0.00602 0.00195 -0.00180 0.00229 -0.00147 -0.00013 0.00039 -0.00052 0.00191 -0.00683 -0.00011 -0.00004 0.00030 -0.00008 0.00271 -0.00029 0.00011 -0.01547 -0.00055 0.00156 -0.00248 0.00199 0.00292 0.00007 0.00002 0.00113 -0.00032 0.00015 -0.00406 0.00041 -0.00018 -0.00002 0.00203 -0.00102 -0.00021 0.00004 -0.00008 0.00024 0.00020 -0.00009 0.00291 0.00116 0.00006 0.00042 -0.00023 0.00187 -0.00090 -0.00053 0.00199 -0.00082 0.00072 0.00133 -0.00120 -0.00166 -0.00002 -0.00022 -0.00009 0.00007 0.00029 -0.00077 -0.00074 -0.00013 0.00156 -0.00091 0.00188 -0.00061 0.00009 0.00365 0.00062 0.00189 -0.00334 0.00063 0.00185 0.00024 0.00125 -0.00353 -0.00045 -0.00007 0.00168 0.00069 -0.00080 0.00041 -0.00160 0.00036 0.00044 -0.00018 0.00161 0.00044 -0.00174 -0.00036 0.00090 0.00039 0.00079 -0.00039 -0.00078 -0.00123 0.00011 -0.00009 -0.00070 -0.00046 0.00039 0.00098 0.00062 -0.00014 -0.00009 -0.00030 0.00065 -0.00055 -0.00134 0.00097 0.00011 0.00015 -0.00010 -0.00009 0.00056 -0.00017 0.00118 0.00036 -0.00017 -0.00131 0.00076 0.00263 -0.00077 -0.00289 0.00161 0.00484 -0.00472 0.00167 -0.00069 0.00006 -0.00172 -0.00471 -0.00043 -0.00059 -0.00323 -0.00383 -0.00170 -0.00179 0.00311 0.00302 -0.00071 -0.00080 0.00047 0.00038 -0.00295 -0.00095 -0.00135 0.00065 -0.00102 0.00098 -0.00194 0.00006 0.00061 0.00151 -0.00019 0.00380 -0.00150 -0.00107 -0.00042 -0.00090 0.00302 -0.00228 0.00265 -0.00265 0.00197 -0.00332 0.00300 -0.00230 -0.00132 0.00298 0.00185 0.00616 0.00090 0.00520 0.00221 0.00651 -0.00170 -0.00615 -0.00227 -0.00199 0.00156 0.00028 0.00142 0.00015 0.00241 0.00114 0.01852 0.01725 -0.00013 -0.00374 0.00575 -0.00390 -0.00241 0.00150 -0.00815 0.00197 -0.01813 -0.00060 -0.00092 -0.00245 0.00181 0.00140 -0.00327 -0.00239 0.00381 0.00340 -0.00127 -0.00039 -0.00194 -0.00188 -0.00165 -0.00160 -0.00035 -0.00029 0.00302 0.00307 -0.00026 -0.00001 -0.00007 0.00018 0.00090 0.00115 0.00033 0.00058 -0.00381 0.00130 0.00112 -0.00054 0.00034 0.00227 0.00054 0.00068 -0.00049 0.00144 -0.00029 -0.00016 -0.00182 -0.00213 -0.00285 -0.00159 -0.00017 0.00179 0.00130 0.00159 0.00227 0.00112 0.00051 -0.00064 0.00048 -0.00067 0.00111 -0.00003 0.00460 0.00019 0.00035 0.00030 -0.00177 0.00108 -0.00054 0.00232 -0.00402 -0.00116 0.00015 0.00300 -0.00201 -0.00577 -0.00226 -0.00601 0.00195 -0.00180 0.00228 -0.00147 4.05826 4.30799 4.15218 4.83124 5.19682 4.15388 3.98652 4.56064 4.49236 5.02410 4.88403 2.55124 5.40341 4.01990 4.56933 4.38118 4.29432 4.65170 2.55512 2.55022 4.94120 4.01431 4.05617 4.92411 4.43056 4.80527 2.55516 5.02426 4.54749 4.03487 4.01506 4.86441 4.42346 4.06295 4.00905 4.99000 4.76049 4.03022 3.99784 2.55459 1.82148 1.88809 1.62536 1.62283 1.81925 2.65122 1.40783 1.58063 2.72115 1.33632 1.83197 1.68792 1.70242 2.64022 1.84002 1.79213 1.81059 2.51044 1.29913 1.34674 2.07646 1.68363 1.49395 1.44955 1.38205 2.94032 1.58081 1.80043 1.84598 2.73183 1.71930 1.67508 1.87890 1.62903 1.67943 1.76159 1.64386 1.52028 1.40293 2.74648 1.88800 1.69167 1.81201 2.66514 1.74376 1.46401 1.95109 1.74784 1.77620 1.36381 2.70179 1.57533 1.69172 1.47501 2.69303 1.66826 1.70864 1.79551 1.89628 1.44164 1.56176 1.34460 2.72407 1.54210 1.65742 1.47763 2.58177 1.76782 1.73758 1.81020 1.89171 1.72714 1.75762 1.47036 1.67069 1.33724 2.55959 1.72760 1.78738 1.31177 2.63903 1.77155 1.69696 1.75058 1.87109 1.74339 1.81085 1.71069 1.64254 1.71632 1.71776 1.68318 0.18595 -2.34790 2.43806 -0.20598 -1.70321 -2.98870 1.79727 0.15573 -1.60459 1.97217 0.21185 -2.49496 2.02791 -1.45878 3.06409 3.10957 1.22498 -1.33502 0.00907 0.51427 -1.36351 2.48021 -3.11417 1.30476 -3.13603 -3.10632 -1.26393 -0.65681 1.18558 -1.33579 0.50660 -1.96396 2.58884 1.21849 -0.51189 3.00715 1.27676 -0.52930 -2.25969 1.31016 0.59379 -1.32910 3.06361 2.84326 1.13955 1.25296 -0.45075 -1.61942 2.96006 -0.46680 -2.17051 -1.56213 -3.05428 -0.84692 1.37820 -2.96876 -1.52321 2.58997 0.35757 -1.51912 1.44788 3.07146 -0.39357 1.39624 0.82364 -1.23872 3.12523 3.06334 2.49073 0.42837 -1.49086 3.08531 -1.32797 1.19990 3.06981 -1.51663 0.35327 -0.70346 1.16645 1.52931 -3.00911 -3.12905 -1.38428 0.41412 2.15889 -1.32721 0.41756 -1.26654 1.20726 -3.12713 -0.46221 1.52786 0.69913 -1.21047 -3.10982 -0.32364 -1.15237 -3.06197 1.32187 3.12577 -0.33655 -2.02630 1.45148 1.15122 0.34067 3.03253 -1.30852 -1.57705 2.99466 1.29381 -0.41766 -0.44263 -2.15411 3.09073 1.37926 1.16568 0.46764 3.04929 -1.28370 -1.58568 2.91204 1.24269 -0.54277 -0.11464 -1.90010 2.94876 1.16330 1.05307 2.78213 0.47632 2.20538 3.12350 -1.43062 -1.25670 0.47236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000026 0.013989 0.002842 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.820829e-06 0.000000 3.937612 0.000000 2.147604 3.298436 0.000000 4.340653 2.198193 3.728273 0.000000 5.810628 2.109599 5.396093 3.417505 0.000000 5.130294 2.413232 3.462485 3.449132 3.604151 0.000000 3.778098 6.541250 5.730575 7.420774 7.704835 8.170579 0.000000 2.279485 4.739957 3.495610 5.963388 6.249439 5.828220 2.702591 0.000000 4.528974 5.291032 6.030706 6.571159 5.724000 7.265823 2.867546 3.494690 0.000000 5.715333 8.112254 7.742874 8.904201 8.929220 9.986631 2.127528 4.767670 3.430450 0.000000 5.319938 7.502101 6.793494 8.890075 8.461093 8.791082 2.417159 3.298550 3.518569 3.235056 0.000000 3.923236 6.496248 4.686311 5.385292 8.274407 7.504782 6.409599 6.031461 7.629821 7.766000 8.525863 0.000000 2.197518 6.031830 3.520545 5.992683 7.957030 6.931364 4.207476 3.535068 6.022123 5.994659 5.913313 3.046101 0.000000 4.365858 7.274565 6.029799 6.535262 8.750011 8.868561 5.130097 5.898254 6.567310 5.879658 7.498517 2.614171 3.524547 0.000000 5.663384 7.352186 6.244610 5.718418 8.841248 8.452853 8.036847 7.843499 8.876705 9.111083 10.284955 2.124450 5.139608 3.486182 0.000000 5.189053 8.359069 6.001916 7.436306 10.237673 9.152305 7.048959 6.927537 8.892022 8.313374 9.041067 2.146349 3.423347 3.300303 3.459215 0.000000 4.081761 7.673602 6.073236 7.640733 9.200842 9.188651 3.295039 4.647753 5.616488 4.096422 5.460901 4.269744 2.966284 2.542933 5.816717 4.293773 0.000000 2.765873 5.456502 4.865658 5.730996 6.719274 7.338988 2.319729 3.284889 3.329133 3.483744 4.637258 4.574358 3.377297 3.280563 5.922008 5.683678 2.657649 0.000000 4.216854 7.832666 6.051414 8.415016 9.354376 9.095382 2.271399 3.577334 5.114137 3.508508 3.558786 5.960400 3.428709 4.831457 7.816589 5.895502 2.406968 3.412040 0.000000 5.304056 9.117830 6.913426 8.863795 10.850974 10.285935 5.134020 6.048885 7.652897 5.958155 6.957943 4.382495 3.399116 3.327756 5.945772 3.334895 2.135277 4.674572 3.428605 0.000000 5.831579 8.993547 7.934208 8.977818 10.205110 10.797237 3.898753 6.080330 5.922642 3.483248 5.944545 5.897676 5.067982 3.505011 6.978835 5.927590 2.124654 3.559749 3.546909 3.460659 0.000000 3.949237 4.125878 3.204371 2.584672 5.869000 4.594209 7.536404 6.092734 7.665842 9.198328 9.231647 3.476127 4.693772 5.472332 3.972796 5.333538 6.797933 5.754239 7.816760 7.441968 8.460586 0.000000 2.555568 4.117390 3.427458 3.211566 5.743271 5.639796 5.373775 4.690500 5.667976 6.799727 7.387929 2.607874 3.388795 3.369280 3.554241 4.622204 4.611264 3.318300 5.871350 5.746899 6.042508 2.574180 0.000000 4.066899 5.926105 3.640232 4.818943 7.884656 6.175897 7.459658 6.192874 8.425586 9.186985 9.192851 2.344335 3.622436 4.862134 3.519147 3.440681 5.989306 5.901666 7.040199 5.982516 7.882238 2.340667 3.314022 0.000000 5.112828 4.384026 3.451541 3.316426 6.054298 3.647594 8.868262 6.892347 8.837039 10.716064 10.180412 5.328541 5.984899 7.489965 5.899522 6.850348 8.510500 7.420644 9.123889 9.026423 10.316319 2.149910 4.541644 3.431111 0.000000 5.750253 5.563519 5.312905 3.481338 6.854583 6.185352 9.008323 7.955906 9.013269 10.404581 10.928405 4.056070 6.256646 5.934219 3.342417 5.907176 7.854449 6.935364 9.310844 8.404341 9.244140 2.121544 3.642330 3.511301 3.464393 0.000000 4.250786 3.790922 4.875552 5.672352 4.254155 5.301407 4.307414 3.078214 2.460026 5.598399 4.329251 7.947513 6.207918 7.682169 9.300522 9.355815 6.917573 4.615502 6.160891 8.704451 7.805409 7.024082 5.767256 8.038810 7.625187 8.651416 0.000000 2.753653 2.377299 3.575807 3.443041 3.508723 4.552819 4.356223 3.274964 3.162539 5.773159 5.631505 5.729798 4.844405 5.694152 6.812826 7.451443 5.737192 3.265783 5.911046 7.476068 6.810389 4.726116 3.292992 5.976546 5.793860 6.138924 2.639056 0.000000 3.992144 2.657206 3.391354 4.704834 3.765002 3.074777 5.806345 3.483413 4.767385 7.559113 5.937272 7.600576 6.006285 8.169184 8.994175 9.040786 7.721985 5.709084 7.050263 9.125253 9.117623 5.864271 5.561033 6.956085 5.813620 7.715375 2.518531 3.143580 0.000000 5.425880 5.618674 5.983708 7.588731 6.118505 6.564578 4.641407 3.477996 3.499496 5.845869 3.493041 9.302427 7.010509 8.966228 10.903103 10.382244 7.655284 5.827061 6.234288 9.276590 8.508576 8.649616 7.445704 9.311291 9.048917 10.453239 2.132670 4.620733 3.496455 0.000000 6.021412 4.185721 6.379042 6.098288 3.524020 5.723244 6.113698 5.178237 3.576634 6.980102 6.061459 9.423424 8.102033 9.143534 10.468808 11.052341 8.687761 6.172480 8.142487 10.582627 9.337997 8.040303 6.983646 9.476431 8.508157 9.401118 2.115343 3.703696 3.567949 3.419258 0.000000 5.558108 6.346386 6.994202 7.811762 6.645332 8.141436 3.238706 4.060207 1.352072 3.407862 2.961708 8.795038 6.909157 7.639946 10.135688 9.898033 6.354454 4.396524 5.427605 8.329859 6.484697 8.905066 6.950925 9.562657 9.965188 10.329306 2.931983 4.386990 5.371200 3.121048 3.876325 0.000000 4.836925 6.894854 5.967684 8.406070 7.992750 7.878726 2.984318 2.603291 3.898506 4.376405 1.349511 8.330354 5.566962 7.721069 10.187010 8.881727 5.812772 4.903552 3.845697 7.152071 6.708136 8.695860 7.162622 8.655859 9.400468 10.541476 3.902088 5.344388 5.027987 2.830846 5.791005 3.539130 0.000000 5.804580 2.894685 4.137634 3.071652 3.819426 1.349998 9.053030 6.860752 8.121939 10.810537 9.901093 7.529371 7.493597 9.080060 8.162690 9.283265 9.748704 7.928786 9.943485 10.782186 11.340054 4.260868 5.742462 6.105229 3.098137 5.491148 6.344648 5.181043 4.319759 7.790498 6.586498 9.105829 9.058399 0.000000 4.100776 6.439923 5.806309 5.731617 7.708708 8.277395 4.850065 5.613157 5.716033 5.517598 7.246662 3.146706 3.982394 1.352144 3.731988 4.427600 3.114495 2.676763 5.165749 4.466230 3.779647 5.182054 2.791258 5.175043 7.254101 5.596657 6.888034 4.773879 7.544266 8.375627 8.144892 6.884548 7.504709 8.464335 0.000000 5.317538 3.154896 4.584738 5.310531 3.536690 3.202378 6.901203 4.718067 5.460472 8.503643 6.781833 8.836175 7.355809 9.409490 10.109170 10.346642 9.005696 6.874653 8.286001 10.462868 10.302865 6.807996 6.686811 8.103886 6.519221 8.540480 3.032124 4.065796 1.351952 3.792505 3.284088 5.912320 5.886006 4.412215 8.698806 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;12;17;22;2;7;27;6;9;11;14;29;3;4;5;8;10;13;15;16;18;19;20;21;23;24;25;26;28;30;31/CRV:;;;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;;/rA:36nMoMoS1SS1SMoS1SS1SMoS1S3S1S1MoSSS1S1MoS3SS1S1MoSS3S1S1HHHHH/rB:;s1;s2;s2;s2;;s1;;s7;s7;;s1;s12;s12;s12;s14;s7s17;s7s17;s17;s17;s4;s1s12s22;s12s22;s22;s22;s9;s2s27;s2s27;s27;s27;s9;s11;s6;s14;s29;/rC:.0676,-.0449,-.8309;-2.005,-3.1319,.4652;-.0804,-1.8951,-1.911;-.0859,-3.8404,1.2696;-3.4566,-3.8197,1.8327;-2.1077,-4.6558,-1.4032;-1.3503,3.3592,-.0089;-1.7372,1.1593,-1.5302;-3.2872,1.893,1.5148;-1.6765,4.9196,1.4001;-3.297,4.0534,-1.2625;3.863,-.3677,.1084;1.7959,1.0682,-1.6074;3.2787,1.7569,1.515;5.0065,-1.2677,1.6561;5.168,.8851,-1.0467;1.9391,3.4436,.1634;.0215,1.8883,1.1467;.2577,4.1266,-1.4176;3.6546,3.8568,-1.039;1.7958,4.9286,1.6762;2.0831,-3.3495,-.0477;1.5177,-1.0703,1.0067;3.52,-2.1121,-1.4199;1.5311,-4.9079,-1.422;3.3761,-4.1758,1.4174;-4.0748,.0254,.1207;-1.767,-.8429,1.0613;-3.4322,-1.8809,-1.3946;-5.208,1.1298,-1.3091;-5.4542,-.9499,1.3937;-4.2908,2.7427,1.2005;-3.3604,3.0821,-2.1972;-1.4144,-5.6571,-.8208;2.3326,1.2457,2.3347;-4.5678,-2.6082,-1.2987;/R:/0/N:1,7,27,17,2,12,22,3,8,13,11,10,9,30,31,20,21,6,5,15,16,25,26,18,19,29,28,14,4,24,23/E:(8,9,10)(14,15)(16,17)(20,21)(22,23)(24,25)/CRV:8.1,9.1,10.1,12.1,14.1,15.1,16.1,17.1,19.1,20.1,21.1,22.1,23.1,26.3,28.3,31.3 0.0386020 0.0376823 0.0217970 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 -10036.0515731362 -10036.0515731361 0.000000000069 -10036.0515731 2 -0.0000 9.701700353402e+03 -4.823042841724e+04 1.624867577125e+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= 1.76D+04 2.85D+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= 2.11D+04 1.14D+01. 108 vectors produced by pass 2 Test12= 2.95D-13 1.00D-09 XBig12= 8.01D+02 1.21D+00. 108 vectors produced by pass 3 Test12= 2.95D-13 1.00D-09 XBig12= 2.66D+01 2.26D-01. 108 vectors produced by pass 4 Test12= 2.95D-13 1.00D-09 XBig12= 5.01D-01 2.77D-02. 108 vectors produced by pass 5 Test12= 2.95D-13 1.00D-09 XBig12= 3.14D-03 1.60D-03. 108 vectors produced by pass 6 Test12= 2.95D-13 1.00D-09 XBig12= 2.18D-05 1.37D-04. 72 vectors produced by pass 7 Test12= 2.95D-13 1.00D-09 XBig12= 5.60D-08 6.98D-06. 4 vectors produced by pass 8 Test12= 2.95D-13 1.00D-09 XBig12= 1.64D-10 2.47D-07. 3 vectors produced by pass 9 Test12= 2.95D-13 1.00D-09 XBig12= 5.55D-13 1.74D-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 818.43 Bohr**3. 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0.177577 0.408887 56 0.149323e+01 0.174126 0.400939 57 0.148005e+01 0.170276 0.392075 58 0.146381e+01 0.165485 0.381043 59 0.143145e+01 0.155777 0.358691 60 0.142097e+01 0.152586 0.351343 61 0.138826e+01 0.142472 0.328055 62 0.135819e+01 0.132961 0.306155 63 0.133867e+01 0.126673 0.291676 64 0.132372e+01 0.121795 0.280443 65 0.131735e+01 0.119701 0.275622 66 0.130297e+01 0.114935 0.264647 67 0.129090e+01 0.110891 0.255337 68 0.127338e+01 0.104957 0.241673 69 0.126638e+01 0.102565 0.236165 70 0.124525e+01 0.095257 0.219337 71 0.124163e+01 0.093992 0.216425 72 0.122389e+01 0.087743 0.202036 73 0.120003e+01 0.079192 0.182346 74 0.118828e+01 0.074920 0.172510 75 0.117318e+01 0.069363 0.159715 76 0.115770e+01 0.063597 0.146438 77 0.112741e+01 0.052081 0.119922 78 0.112441e+01 0.050923 0.117255 79 0.112071e+01 0.049495 0.113966 80 0.109622e+01 0.039898 0.091869 81 0.109422e+01 0.039104 0.090040 82 0.109187e+01 0.038170 0.087889 83 0.109011e+01 0.037471 0.086280 84 0.108860e+01 0.036869 0.084895 85 0.108667e+01 0.036096 0.083115 86 0.108549e+01 0.035626 0.082032 87 0.108465e+01 0.035290 0.081257 88 0.108045e+01 0.033603 0.077374 89 0.107929e+01 0.033139 0.076305 90 0.107816e+01 0.032682 0.075252 91 0.107119e+01 0.029866 0.068769 92 0.105899e+01 0.024890 0.057311 93 0.105853e+01 0.024702 0.056878 0.100000e+01 0.000000 0.000000 0.218756e+10 9.339959 21.506051 0.154133e+09 8.187896 18.853326 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6152 -0.1300 0.4701 3.6480 -539.2317 -537.8081 -493.7924 5.3856 3.7958 0.4298 -15.6209 -14.1974 29.8183 5.3856 3.7958 0.4298 -67.1665 -52.1074 3.1720 -35.2439 -10.7218 -13.1311 6.0720 15.9745 2.9848 -12.8372 -26306.2165 -25369.3211 -4636.0775 61.3571 -9.9538 157.4357 -120.0533 8.3455 -60.2233 -8611.9090 -5022.0428 -4976.1081 141.7536 -55.4884 -16.3327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -10036.0515731 0. 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-0.2637913 0.0894055 0.0275854 0.1810106 -0.1799885 -0.0908504 0.1826007 -0.0171389 0.161797 -1.0303535 0.3776237 -0.1670007 0.6659986 -0.3756939 -0.5793634 0.319256 0.1902624 0.2829469 -0.4492346 -0.259931 0.2024415 -0.3695445 -0.2647857 1.4541574 0.4748118 -0.0810925 0.2632589 1.4187511 0.1444535 -0.4426683 -0.2921224 0.9101193 -1.0121973 -0.2966135 0.0391569 -0.2072451 -0.468323 -0.0035257 0.0532364 -0.010012 -0.135095 -0.1464096 0.123413 0.1565026 0.0516531 -0.5420268 0.0254348 0.2478247 0.0276708 -0.1839784 -0.2945343 0.2536182 0.2707421 0.3096287 -0.2778773 -0.2863305 0.5667919 -0.275495 -0.5132595 -0.7321223 -0.3462814 -0.3083921 -0.3259946 -0.4148685 -0.0934691 -0.4220797 -0.0867722 -0.2621083 1.2330032 -0.0309087 0.0256233 -0.0349907 1.1396658 -0.2329695 -0.5891789 -0.2111492 0.9277893 -0.5126194 0.200217 0.0460179 0.0941478 -0.7996102 -0.0679094 -0.0238139 -0.2433178 -0.1364579 -0.9197216 0.0434676 -0.0402035 0.2195068 -0.1790228 -0.1649176 -0.0308275 -0.2394573 -0.3410308 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