Gaussian 16 GINC-O0454 RABBANI15 Checking optimization ES64L-G16RevA.03 13-Dec-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 96 96 C1[X(H3Mo7S24)] C1[X(H3Mo7S24)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.140000000001 -3 1 AuxInfo=1/0/N:1;2;7;12;17;22;27;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;23;24;25;26;28;29;30;31;32;33;34/rA:34nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:;3.962,0,0;1.759,-1.014,1.326;3.347,-1.933,-1.291;5.261,.791,-1.58;5.261,-.791,1.58;-1.98,3.429,-.002;0,2.027,1.325;0,3.866,-1.294;-3.321,4.161,-1.575;-1.938,4.949,1.577;-1.98,-3.429,.002;-1.759,-1.014,1.326;-3.347,-1.933,-1.291;-1.938,-4.949,-1.577;-3.321,-4.161,1.575;-3.962,0,0;-1.759,1.014,-1.326;-3.347,1.933,1.291;-5.261,-.791,1.58;-5.261,.791,-1.58;1.98,-3.429,.002;0,-2.027,-1.325;0,-3.866,1.294;3.321,-4.161,1.575;1.938,-4.949,-1.577;1.98,3.429,-.002;1.759,1.014,-1.326;3.347,1.933,1.291;1.938,4.949,1.577;3.321,4.161,-1.575;0,5.124,-1.661;-.695,5.235,1.874;-4.435,2.562,1.659; 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 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 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 0 0 0 0 0 0 0 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 -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 /usr/local/gaussian/g16a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 1 1 2 2 2 2 2 3 4 7 7 7 7 7 8 9 9 11 12 12 12 12 12 14 17 17 17 19 22 22 22 27 27 27 3 8 13 18 23 28 3 4 5 6 29 22 22 8 9 10 11 19 27 27 32 33 13 14 15 16 24 17 19 20 21 34 24 25 26 29 30 31 2.425 2.4216 2.425 2.425 2.4216 2.425 2.764 2.4045 2.1931 2.1931 2.4045 2.763 2.4039 2.7653 2.4043 2.1928 2.1921 2.4039 2.7653 2.4043 1.3104 1.3096 2.763 2.4039 2.1921 2.1928 2.4043 2.4045 2.4045 2.1931 2.1931 1.3095 2.4043 2.1928 2.1921 2.4039 2.1921 2.1928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 8 8 8 13 13 18 18 23 3 3 3 3 4 4 4 5 5 6 1 1 2 2 8 8 8 8 9 9 9 10 10 11 1 1 7 7 7 27 7 13 13 13 13 14 14 14 15 15 16 1 12 14 14 14 19 19 20 7 7 17 3 3 3 3 4 4 4 24 24 25 12 8 8 8 8 9 9 9 29 29 30 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 4 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 11 12 12 12 12 12 12 12 12 12 12 13 14 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 22 22 22 22 24 27 27 27 27 27 27 27 27 27 27 29 8 13 23 28 13 18 28 18 23 23 28 28 4 5 6 29 5 6 29 6 29 29 2 22 22 22 9 10 11 19 10 11 19 11 19 19 7 27 27 27 32 32 33 14 15 16 24 15 16 24 16 24 24 12 17 19 20 21 20 21 21 17 34 34 4 24 25 26 24 25 26 25 26 26 22 9 29 30 31 29 30 31 30 31 31 27 92.9129 92.9985 87.0871 87.0015 92.9129 87.0871 87.0871 87.0015 87.0871 92.9129 92.9985 92.9129 76.0422 161.8154 89.6648 80.4147 93.1321 104.3809 150.3609 107.3557 104.3809 93.1321 99.347 99.2926 91.5481 110.9135 76.135 162.0548 89.5515 80.4178 93.2945 104.1975 150.5134 107.2749 104.2308 93.1513 99.312 99.312 91.4527 110.8787 108.9644 108.9644 109.4491 76.0711 161.7497 89.8249 80.5313 93.1513 104.2308 150.5134 107.2749 104.1975 93.2945 99.2926 110.9135 150.3609 104.3809 93.1321 93.1321 104.3809 107.3557 110.9135 108.9478 108.937 76.0711 80.5313 89.8249 161.7497 150.5134 104.2308 93.1513 93.2945 104.1975 107.2749 110.8787 76.135 80.4178 89.5515 162.0548 150.5134 104.1975 93.2945 93.1513 104.2308 107.2749 110.9135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 A89 A90 A91 A92 3 8 13 3 8 13 1 1 1 1 1 1 18 23 28 18 23 28 8 3 3 8 3 3 -1 -1 -1 -2 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 180.0 180.0 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 8 8 13 13 23 23 28 28 3 3 13 13 18 18 28 28 3 8 18 23 4 4 5 5 6 6 29 29 3 5 6 29 3 4 5 6 1 1 1 1 2 2 2 2 2 2 2 2 9 9 10 10 11 11 19 19 8 8 10 10 11 11 19 19 8 9 10 19 8 8 9 9 10 10 11 11 1 1 1 1 7 7 7 7 7 7 7 7 32 32 32 32 14 15 16 24 13 15 16 24 13 14 15 16 12 12 12 14 14 20 20 21 21 3 4 25 26 8 9 30 31 1 1 1 1 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 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 22 22 22 22 27 27 27 27 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 13 13 13 13 3 3 3 3 3 3 3 3 4 4 4 4 29 29 29 29 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 19 19 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 13 13 13 13 14 14 14 14 24 24 24 24 17 17 17 19 19 19 19 19 19 24 24 24 24 29 29 29 29 2 22 2 22 2 22 2 22 7 27 7 27 7 27 7 27 12 12 12 12 1 22 1 22 1 22 1 22 22 22 22 22 27 27 27 27 4 24 25 26 4 24 25 26 3 24 25 26 1 27 1 27 1 27 1 27 27 32 27 32 27 32 27 32 33 33 33 33 17 34 17 34 17 34 17 34 9 29 30 31 9 29 30 31 8 29 30 31 8 29 30 31 1 1 1 1 17 17 17 17 22 22 22 22 19 20 21 7 34 7 34 7 34 12 12 12 12 2 2 2 2 -86.9264 179.9393 180.0 86.8657 93.0736 -0.0607 0.0 -93.1343 179.9394 86.9058 -86.9058 -179.9394 -0.0606 -93.0942 93.0942 0.0606 -86.8657 -179.9393 93.1343 0.0607 -83.7778 15.903 -28.9642 70.7165 171.3075 -89.0118 78.0743 177.7551 -19.6962 175.1034 66.2927 -58.0879 -95.7665 -58.0879 66.2927 175.1034 83.828 -78.0863 -171.4556 28.6649 -15.905 -177.8193 88.8114 -71.0681 19.7012 58.1707 -66.5062 -175.2166 -83.8218 15.8604 -28.5733 71.1089 171.4304 -88.8874 78.1585 177.8407 -19.6524 -139.5768 175.0364 55.112 66.2898 -53.6345 -57.9466 -177.871 44.2766 -31.2948 -129.3864 124.6544 -95.7715 144.3271 -58.1707 -178.0721 66.5062 -53.3952 175.2166 55.3152 83.8218 -78.1585 -171.4304 28.5733 -15.8604 -177.8407 88.8874 -71.1089 19.6524 57.9466 -66.2898 -175.0364 139.5768 177.871 53.6345 -55.112 -83.828 -28.6649 171.4556 78.0863 -19.7012 175.2166 66.5062 -58.1707 -95.6914 -57.9466 66.2898 175.0364 58.0879 -66.2927 -175.1034 58.0879 177.9957 -175.1034 -55.1956 -66.2927 53.6151 95.6914 57.9466 -175.0364 -66.2898 95.7715 58.1707 -175.2166 -66.5062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00266 0.00351 0.00472 0.00639 0.00673 0.00752 0.00899 0.00947 0.01048 0.01077 0.01205 0.01424 0.01718 0.01873 0.02175 0.02178 0.02792 0.03062 0.03797 0.03913 0.04540 0.04890 0.05044 0.05385 0.05737 0.06216 0.06444 0.07002 0.07491 0.07741 0.07860 0.08269 0.08791 0.09411 0.09499 0.10222 0.10284 0.10627 0.10888 0.10980 0.11189 0.11489 0.11658 0.11906 0.12059 0.12075 0.12253 0.12414 0.12475 0.12589 0.12781 0.13039 0.13246 0.13321 0.13616 0.14001 0.14237 0.14955 0.15011 0.15216 0.15879 0.16521 0.16773 0.17451 0.17963 0.18576 0.19059 0.19657 0.19994 0.20334 0.20527 0.20565 0.20788 0.20838 0.20896 0.21003 0.21070 0.21266 0.21474 0.21702 0.21960 0.22766 0.22885 0.23298 0.24418 0.27276 0.28677 0.28780 0.29707 0.30253 0.38504 0.48936 0.62896 0.68758 2.54632 -3.41321553e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 4.01703 4.32864 4.27789 5.42847 4.81745 4.89721 6.39456 4.40467 4.03135 4.09387 4.77295 6.50775 4.51209 5.16959 4.70726 4.04203 4.71456 4.98645 5.60190 5.25001 2.55183 2.55183 5.85386 4.78967 4.04480 4.07595 4.42850 4.29601 4.93790 4.03889 4.06631 2.55176 4.58605 4.08752 4.03841 4.28703 4.11202 4.05748 1.83588 1.85160 1.70123 1.70227 1.76315 1.38242 1.44367 1.45256 1.52024 1.32192 1.25875 1.38003 1.47633 3.00251 1.30909 1.26321 1.76691 1.73238 2.68174 1.90325 1.75697 1.52207 1.57069 1.56183 1.26443 2.05149 1.43378 2.91844 1.38226 1.37708 1.79245 1.57172 2.81023 1.55161 1.66881 1.48867 1.72207 1.71890 1.68620 1.88030 1.68048 1.63396 1.74318 1.23378 2.84894 1.42456 1.50940 1.65274 1.68519 2.65251 1.90145 1.82894 1.67407 1.68385 1.95027 2.49302 1.86392 1.77739 1.77408 1.59143 1.89053 1.72599 1.61229 1.73543 1.43876 1.25758 1.33299 3.01432 2.63141 1.69621 1.75612 1.58084 1.80132 1.91265 1.76920 1.28277 1.55590 1.41209 2.79750 2.76255 1.52280 1.54916 1.79953 1.84710 1.87266 1.70055 3.21830 3.53711 3.55388 2.94905 3.41483 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0.00080 0.00030 -0.00012 0.00017 -0.00025 0.00022 0.00021 0.00017 0.00016 0.00022 0.00021 -0.00001 -0.00002 0.00014 0.00036 0.00035 0.00005 -0.00012 0.00001 0.00011 0.00024 -0.00005 0.00007 -0.00009 0.00004 -0.00019 -0.00015 -0.00033 0.00000 0.00018 0.00022 0.00004 0.00037 -0.00021 -0.00025 -0.00015 -0.00014 -0.00034 -0.00038 -0.00028 -0.00027 0.00009 0.00057 0.00007 -0.00004 -0.00015 0.00007 0.00015 -0.00082 0.00009 0.00072 -0.00018 -0.00024 0.00013 0.00013 0.00005 -0.00008 -0.00025 -0.00004 -0.00020 -0.00008 -0.00024 -0.00018 -0.00011 -0.00008 -0.00014 0.00016 0.00022 0.00004 0.00010 4.01720 4.32823 4.27839 5.42800 4.81813 4.89638 6.39369 4.40441 4.03136 4.09382 4.77329 6.50625 4.51238 5.17048 4.70741 4.04193 4.71471 4.98611 5.60226 5.24992 2.55183 2.55183 5.85160 4.79008 4.04487 4.07596 4.42853 4.29595 4.93761 4.03891 4.06645 2.55175 4.58599 4.08753 4.03842 4.28695 4.11208 4.05746 1.83605 1.85144 1.70072 1.70220 1.76330 1.38278 1.44412 1.45246 1.51977 1.32201 1.25895 1.38012 1.47630 3.00226 1.30940 1.26317 1.76700 1.73253 2.68165 1.90322 1.75688 1.52208 1.57088 1.56231 1.26460 2.05126 1.43353 2.91848 1.38225 1.37702 1.79246 1.57159 2.80993 1.55159 1.66910 1.48879 1.72176 1.71853 1.68622 1.88061 1.68031 1.63398 1.74323 1.23393 2.84873 1.42488 1.50962 1.65248 1.68535 2.65273 1.90139 1.82873 1.67423 1.68435 1.94986 2.49298 1.86406 1.77748 1.77398 1.59133 1.89052 1.72613 1.61213 1.73532 1.43878 1.25758 1.33311 3.01426 2.63147 1.69614 1.75614 1.58092 1.80127 1.91258 1.76924 1.28268 1.55590 1.41198 2.79753 2.76246 1.52263 1.54924 1.79971 1.84712 1.87265 1.70066 3.21883 3.53677 3.55364 2.94917 3.41434 2.94928 -1.55651 -2.82109 2.86727 1.60268 1.31234 0.04776 -0.08201 -1.34659 3.09170 1.38003 -1.26806 -2.97973 0.14253 -1.56914 1.41845 -0.29322 -1.44726 2.92443 1.57026 0.24412 -1.37791 0.18396 1.01723 2.57909 3.14047 -1.58084 1.53757 3.09944 -0.28754 2.95035 1.00104 -0.78974 -1.75311 -1.22626 1.31816 -3.06503 1.39328 -1.49613 3.12673 -0.61836 -0.18029 -3.06970 1.55316 -2.19193 0.28367 0.79133 -1.02811 -2.97504 -1.75085 -0.01173 2.55628 -1.98779 2.93436 -1.60971 1.41112 -3.13294 0.01306 -1.65981 2.94467 1.27180 1.39339 -0.27949 0.07451 -1.59836 0.13459 -1.29630 -3.08879 1.52336 -1.85950 2.67962 -1.92154 2.61759 1.48600 -0.25806 3.02932 1.28526 1.75281 -1.15781 -2.96297 1.28760 0.01087 -2.89976 1.57827 -0.45434 -0.01245 0.65430 -1.43181 2.97720 1.69401 2.36076 0.27464 -1.59953 -1.72934 -1.19773 2.80828 1.12368 -0.41634 2.87262 0.95782 -1.06593 -1.73045 -1.12159 1.19103 3.13535 1.27982 -1.13497 -3.11595 0.72599 2.36523 -3.12249 -1.48325 -1.22047 0.41878 1.77175 1.24057 3.08906 -1.26933 1.70473 1.06994 3.10888 -1.21007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.001638 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.706691e-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 1 1 1 1 1 1 2 2 2 2 2 3 4 7 7 7 7 7 8 9 9 11 12 12 12 12 12 14 17 17 17 19 22 22 22 27 27 27 3 8 13 18 23 28 3 4 5 6 29 22 22 8 9 10 11 19 27 27 32 33 13 14 15 16 24 17 19 20 21 34 24 25 26 29 30 31 2.1257 2.2906 2.2638 2.8726 2.5493 2.5915 3.3839 2.3309 2.1333 2.1664 2.5257 3.4438 2.3877 2.7356 2.491 2.1389 2.4948 2.6387 2.9644 2.7782 1.3504 1.3504 3.0977 2.5346 2.1404 2.1569 2.3435 2.2733 2.613 2.1373 2.1518 1.3503 2.4268 2.163 2.137 2.2686 2.176 2.1471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 3 3 3 3 8 8 8 13 13 18 18 23 3 3 3 3 4 4 4 5 5 6 1 1 2 2 8 8 8 8 9 9 9 10 10 11 1 1 7 7 7 27 7 13 13 13 13 14 14 14 15 15 16 1 12 14 14 14 19 19 20 7 7 17 3 3 3 3 4 4 4 24 24 25 12 8 8 8 8 9 9 9 29 29 30 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 4 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 11 12 12 12 12 12 12 12 12 12 12 13 14 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 22 22 22 22 24 27 27 27 27 27 27 27 27 27 27 29 8 13 23 28 13 18 28 18 23 23 28 28 4 5 6 29 5 6 29 6 29 29 2 22 22 22 9 10 11 19 10 11 19 11 19 19 7 27 27 27 32 32 33 14 15 16 24 15 16 24 16 24 24 12 17 19 20 21 20 21 21 17 34 34 4 24 25 26 24 25 26 25 26 26 22 9 29 30 31 29 30 31 30 31 31 27 105.1883 106.0889 97.4731 97.5332 101.021 79.2067 82.7163 83.2255 87.1034 75.7405 72.1211 79.0698 84.5875 172.0311 75.0052 72.3768 101.2367 99.2581 153.6522 109.0482 100.6671 87.2084 89.9938 89.4861 72.4464 117.5416 82.1494 167.2141 79.1978 78.9009 102.6996 90.0527 161.0146 88.9006 95.6156 85.2946 98.6671 98.486 96.6124 107.7332 96.2842 93.619 99.8769 70.6904 163.2322 81.6215 86.4823 94.6953 96.554 151.9776 108.9452 104.7904 95.9173 96.4775 111.7421 142.8394 106.7945 101.8372 101.6475 91.1824 108.3192 98.8917 92.3775 99.4328 82.4347 72.0538 76.3749 172.7078 150.769 97.1857 100.6185 90.5756 103.2082 109.5865 101.3678 73.4972 89.1464 80.9066 160.285 158.2823 87.2503 88.7604 103.1057 105.8312 107.2956 97.4346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 A88 A89 A90 A91 3 8 13 3 8 1 1 1 1 1 18 23 28 18 23 8 3 3 8 3 -1 -1 -1 -2 -2 184.395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 202.6614 203.6221 168.9684 195.6552 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 8 8 13 13 23 23 28 28 3 3 13 13 18 18 28 28 3 8 18 23 4 4 5 5 6 6 29 29 3 5 6 29 3 4 5 6 1 1 1 1 2 2 2 2 2 2 2 2 9 9 10 10 11 11 19 19 8 8 10 10 11 11 19 19 8 9 10 19 8 8 9 9 10 10 11 11 1 1 1 1 7 7 7 7 7 7 7 7 32 32 32 32 14 15 16 24 13 15 16 24 13 14 15 16 12 12 12 14 14 20 20 21 21 3 4 25 26 8 9 30 1 1 1 1 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 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 22 22 22 22 27 27 27 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 13 13 13 13 3 3 3 3 3 3 3 3 4 4 4 4 29 29 29 29 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 19 19 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 13 13 13 13 14 14 14 14 24 24 24 24 17 17 17 19 19 19 19 19 19 24 24 24 24 29 29 29 2 22 2 22 2 22 2 22 7 27 7 27 7 27 7 27 12 12 12 12 1 22 1 22 1 22 1 22 22 22 22 22 27 27 27 27 4 24 25 26 4 24 25 26 3 24 25 26 1 27 1 27 1 27 1 27 27 32 27 32 27 32 27 32 33 33 33 33 17 34 17 34 17 34 17 34 9 29 30 31 9 29 30 31 8 29 30 31 8 29 30 31 1 1 1 1 17 17 17 17 22 22 22 22 19 20 21 7 34 7 34 7 34 12 12 12 12 2 2 2 -89.1647 -161.6104 164.3086 91.8629 75.1801 2.7344 -4.7089 -77.1546 177.1441 79.0665 -72.648 -170.7256 8.1758 -89.9019 81.2753 -16.8024 -82.9617 167.5285 89.9594 13.9848 -78.9315 10.5314 58.3789 147.8418 179.9593 -90.5777 88.115 177.5779 -16.4669 169.0325 57.3466 -45.2414 -100.4502 -70.2636 75.5374 -175.5992 79.8337 -85.7143 179.1584 -35.4184 -10.3224 -175.8704 89.0023 -125.5745 16.2437 45.3349 -58.9079 -170.4637 -100.3292 -0.661 146.3939 -113.9379 168.1091 -92.2227 80.8417 -179.4901 0.7356 -95.1122 168.7074 72.8596 79.8225 -16.0253 4.2695 -91.5783 7.7033 -74.2934 -176.9943 87.279 -106.5351 153.5304 -110.1026 149.9629 85.1444 -14.7901 173.5721 73.6376 100.4396 -66.3293 -169.7468 73.7741 0.6123 -166.1565 90.426 -26.0531 -0.7013 37.5032 -82.0283 170.589 97.079 135.2836 15.752 -91.6307 -99.0891 -68.6576 160.8989 64.3844 -23.8459 164.585 54.8703 -61.0264 -99.1524 -64.3039 68.2517 179.6565 73.3212 -65.0368 -178.534 41.601 135.5319 -178.9035 -84.9726 -69.9232 24.0077 101.5241 71.0854 176.9944 -72.7191 97.6649 61.2904 178.1236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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2.824051 5.723597 3.161377 0.000000 5.331245 8.971201 7.107103 9.305050 10.390663 10.222664 3.013608 4.495725 5.465759 3.038317 3.508985 6.840223 4.382419 5.277967 8.545602 6.849571 3.131752 4.146890 1.350333 4.041434 3.074759 8.975168 6.731180 8.116909 10.274594 10.368257 6.944944 6.746852 8.189577 6.789724 8.623875 5.609894 4.256705 0.000000 H3Mo7S24(3-) 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 1441.140000000001 AuxInfo=1/0/N:1;2;7;12;17;22;27;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;23;24;25;26;28;29;30;31;32;33;34/rA:34nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0522,.0067,-.7632;-3.6486,-1.4698,.1609;-1.0718,-1.3624,-2.0299;-2.2748,-2.9164,1.3662;-5.2927,-1.2445,1.5014;-4.2263,-2.7987,-1.4496;.5864,3.5877,.415;-.7524,2.0816,-1.4351;-1.6509,3.6135,1.5098;1.6611,5.081,1.506;-.1675,5.3585,-1.1725;2.9999,-2.4948,.0911;2.0998,.0278,-1.4653;3.6947,-.4241,1.3771;3.5313,-3.8579,1.6534;4.597,-2.4325,-1.3572;3.8904,1.3863,.0161;.982,1.6382,1.363;2.4977,3.1283,-1.3453;5.5021,.9778,-1.327;4.5293,2.9088,1.396;-.4168,-3.8849,.2212;.6796,-1.6679,1.0142;1.4978,-3.6858,-1.2568;-1.5448,-4.8732,-1.3375;.2269,-5.3253,1.6628;-3.3824,2.1198,-.0679;-1.9311,.3053,.9966;-4.077,.4442,-1.4304;-3.6139,3.8925,-1.3083;-4.8434,2.2431,1.5007;-2.0565,4.7918,.9895;-.969,4.6249,-1.9742;3.1593,4.2552,-1.0049; 0.0387766 0.0365081 0.0214154 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= 937 937 937 937 937 MxSgAt= 34 MxSgA2= 34. 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= 937 937 937 937 937 MxSgAt= 34 MxSgA2= 34. 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 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 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 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 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.4552 0.6717 0.5844 0.89 0.3246 0.3202 -0.0254 -0.6659 0.7456 -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 0.0846 0.333 0.9391 0.9816 0.1339 -0.1359 -0.171 0.9334 -0.3155 -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 0.1768 0.3076 0.9349 0.7441 -0.6636 0.0776 0.6443 0.6819 -0.3462 -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 -0.5103 0.5904 0.6253 0.1493 0.7769 -0.6117 0.8469 0.2188 0.4846 -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 0.9498 -0.1413 -0.2792 0.1324 0.9899 -0.0506 0.2835 0.011 0.9589 -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 0.2668 -0.0078 0.9637 -0.3525 0.9299 0.1051 0.897 0.3677 -0.2454 -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 0.907 -0.3988 0.1354 0.3926 0.6843 -0.6144 0.1524 0.6105 0.7773 -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 0.861 -0.4481 -0.2408 0.5057 0.8048 0.3108 0.0545 -0.3893 0.9195 -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 0.9013 -0.1417 0.4094 -0.3995 -0.6375 0.6588 -0.1677 0.7573 0.6312 -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 -0.1695 0.7808 -0.6013 -0.2081 0.568 0.7963 0.9633 0.2601 0.0662 -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 0.7562 0.0601 0.6515 -0.3067 0.9121 0.272 -0.5779 -0.4055 0.7082 -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 0.6571 0.5832 -0.4777 0.5182 0.1108 0.8481 -0.5475 0.8048 0.2294 -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 0.4171 0.1899 0.8888 0.7381 -0.6413 -0.2094 0.5303 0.7434 -0.4077 -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 -0.181 -0.6646 0.725 0.971 -0.0038 0.2389 -0.1561 0.7472 0.646 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 14 S 33 -0.2399 0.7287 -0.6415 0.6403 0.6154 0.4596 0.7297 -0.3005 -0.6142 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 15 S 33 -0.0365 0.2588 0.9652 -0.5057 0.8283 -0.2412 0.8619 0.4969 -0.1007 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 S 33 0.3994 0.8948 0.1995 0.892 -0.4295 0.1409 -0.2118 -0.1216 0.9697 -0.0 0.0 0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 17 Mo 95 -0.1302 0.9915 9.0E-4 0.7977 0.1042 0.594 -0.5888 -0.078 0.8045 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 18 S 33 0.7196 0.651 -0.2416 0.6939 -0.6608 0.2862 -0.0266 0.3736 0.9272 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 19 S 33 0.5737 0.3732 0.7291 0.816 -0.3375 -0.4693 0.0709 0.8642 -0.4981 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 20 S 33 -0.2311 -0.2562 0.9386 0.8958 -0.4324 0.1026 0.3796 0.8645 0.3294 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 S 33 -0.008 0.0283 0.9996 0.8246 0.5657 -0.0094 -0.5657 0.8242 -0.0279 -0.0 0.0 0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 22 Mo 95 -0.3086 0.9413 -0.1367 -0.3098 0.0364 0.9501 0.8993 0.3355 0.2804 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 23 S 33 -0.4017 0.9031 0.1515 -0.3087 -0.2893 0.9061 0.8622 0.3172 0.395 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 24 S 33 -0.3667 -0.6554 0.6603 -0.407 0.7512 0.5196 0.8366 0.0782 0.5422 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 25 S 33 -0.057 0.9312 0.3599 0.8524 -0.1423 0.5031 -0.5198 -0.3355 0.7857 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 26 S 33 0.8392 -0.5005 0.2129 0.34 0.7882 0.5129 -0.4245 -0.3581 0.8316 -0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 27 Mo 95 -0.5633 0.7622 0.319 0.8217 0.4765 0.3126 -0.0862 -0.4382 0.8947 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 28 S 33 0.443 0.6159 0.6515 0.8324 -0.5525 -0.0438 -0.333 -0.5617 0.7574 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 29 S 33 0.9188 0.1406 0.3689 -0.3879 0.1475 0.9098 -0.0735 0.979 -0.19 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 30 S 33 0.3066 -0.4453 0.8412 0.3079 0.8827 0.355 0.9007 -0.1501 -0.4078 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 31 S 33 0.3197 -0.5706 0.7565 0.5912 0.744 0.3113 0.7405 -0.3477 -0.5751 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 32 H 1 0.21 0.5467 0.8106 0.0682 0.8189 -0.5699 0.9753 -0.175 -0.1347 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 33 H 1 -3.76964952e+00 3.40444805e-01 -2.89141433e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 42 42 16 16 16 16 42 16 16 16 16 42 16 16 16 16 42 16 16 16 16 42 16 16 16 16 42 16 16 16 16 1 1 1 0.015380162 -0.030478477 0.004988580 0.021798532 -0.006654426 -0.004144785 -0.011055052 0.009753897 0.001185533 -0.003778284 0.003900437 0.001045602 -0.010740126 -0.002320672 0.011986181 -0.011361173 0.004451956 -0.011850355 -0.011821971 -0.053804294 -0.064116635 -0.005976815 0.016160117 -0.004849108 -0.005611999 -0.014866923 -0.014903270 0.012270644 -0.006141206 0.018005260 -0.027091556 0.029807200 0.026892747 -0.007457086 -0.022208632 0.004087035 0.002722043 0.007901653 -0.002896094 -0.001295552 0.008686434 0.002692532 0.001798664 0.011898978 0.011451278 0.007564430 0.007835129 -0.011861861 -0.023982562 -0.035859955 -0.022141333 -0.006440923 0.017768667 0.005850984 0.017774787 -0.001646127 0.021338150 0.010268847 0.006968038 -0.010521576 0.011600968 -0.001300335 0.014238242 0.009981503 -0.020858986 0.002627749 -0.000876953 0.014555303 -0.001449468 0.000497044 0.004725952 -0.001942123 -0.008077303 0.007730825 -0.012872991 -0.002888147 0.010876325 0.011889033 0.046887315 -0.003189624 0.021040913 -0.007790103 0.004937535 -0.000893496 -0.008210240 0.006721979 -0.002995254 -0.005235400 -0.005200729 -0.009625601 -0.012062670 -0.006388576 0.010218013 0.002945728 0.024943707 -0.005714150 0.031752321 0.001170178 0.006610988 -0.021489072 0.010124651 0.006629282 0.064116635 0.015865775 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 open 1 1 1 -10034.8604096627 -10034.8604118603 -0.000002197638 -10034.8604025977 0.000009262567 -10034.8604116302 -0.000009032428 -10034.8604123342 -0.000000703993 -10034.8604125243 -0.000000190103 -10034.8604125880 -0.000000063723 -10034.8604125984 -0.000000010423 -10034.8604125996 -0.000000001193 -10034.8604125999 -0.000000000335 -10034.8604125999 0.000000000025 -10034.8604126000 -0.000000000084 -10034.8604126 12 -0.0000 9.700790846396e+03 -4.796858249504e+04 1.616623353380e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762040031 LenY= 14761102039 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -10034.8604126 0. 0. 0. 8.485E-9 2.071E-5 -37.1821137,-35.7749844,72.9570981,-6.7337507,1.4281311,-0.2726434 C01 [X(H3Mo7S24)] -0.9232983 1.0278097 0.1759747 -0.000031314 0.000102819 0.000004065 0.000012757 -0.000017242 0.000013333 0.000023410 -0.000009885 -0.000024371 0.000023669 0.000012740 -0.000008968 -0.000004493 0.000003547 -0.000004312 0.000003691 -0.000001380 -0.000004556 -0.000028518 -0.000019125 -0.000001903 0.000031072 0.000017470 0.000011957 0.000027473 0.000000433 -0.000009548 0.000020115 0.000005298 -0.000007823 0.000005378 -0.000025860 -0.000026832 -0.000002298 0.000012069 0.000049726 -0.000028641 -0.000029264 -0.000017426 0.000004245 0.000025329 0.000027263 -0.000003419 -0.000014309 0.000011313 -0.000013587 0.000005332 -0.000006027 -0.000011888 0.000003116 -0.000002401 -0.000022487 0.000003493 0.000007059 -0.000009657 -0.000020185 -0.000001150 0.000004891 0.000009054 0.000002050 -0.000015856 0.000007328 -0.000000929 -0.000046900 -0.000026180 0.000083218 0.000006451 -0.000031722 -0.000026171 0.000032337 -0.000008106 -0.000023200 0.000008420 -0.000005044 -0.000015518 0.000001141 -0.000006000 0.000016644 0.000011441 -0.000001244 -0.000011667 0.000008155 -0.000006628 0.000010883 0.000002416 -0.000000957 -0.000016848 -0.000012388 0.000005352 -0.000013367 0.000002893 -0.000013665 0.000000367 -0.000002252 0.000005992 -0.000007722 0.000003912 0.000019632 0.000002714 -0.000000170 -0.000002209 -0.000009853 1441.140000000001 AuxInfo=1/0/N:1;2;7;12;17;22;27;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;23;24;25;26;28;29;30;31;32;33;34/rA:34nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0749,.0333,.7577;3.9395,.0483,-.2583;1.573,-.8267,1.9966;3.201,-1.8261,-1.4306;5.3377,.8782,-1.6393;5.0226,-.9418,1.3354;-1.9219,3.0817,-.3994;-.0628,2.2234,1.4146;.1061,3.9582,-1.5501;-3.5145,4.0365,-1.4611;-1.8713,5.0197,1.1709;-1.797,-3.4581,-.0229;-1.9018,-.7703,1.5137;-3.2663,-1.8259,-1.2884;-1.799,-4.9339,-1.5731;-3.26,-4.0036,1.4652;-4.1122,-.2191,.0794;-1.5581,1.1223,-1.3397;-3.4664,1.9365,1.4077;-5.4097,-1.2055,1.462;-5.3208,.928,-1.282;1.8874,-3.4258,-.2406;.0029,-1.809,-1.0029;.0795,-3.9671,1.2853;3.3457,-3.89,1.288;1.8145,-5.0151,-1.6674;2.3162,3.2602,-.0183;1.6514,1.0176,-1.0483;3.6349,1.9931,1.3242;1.8761,4.9957,1.2183;3.5794,3.9234,-1.6229;.0385,5.2061,-1.0386;-.8302,4.6583,1.9513;-4.519,2.7186,1.0855; Gaussian 16 GINC-O0454 RABBANI15 Checking optimization ES64L-G16RevA.03 96 C1[X(H3Mo7S24)] 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 1441.140000000001 AuxInfo=1/0/N:1;2;7;12;17;22;27;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;23;24;25;26;28;29;30;31;32;33;34/rA:34nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0749,.0333,.7577;3.9395,.0483,-.2583;1.573,-.8267,1.9966;3.201,-1.8261,-1.4306;5.3377,.8782,-1.6393;5.0226,-.9418,1.3354;-1.9219,3.0817,-.3994;-.0628,2.2234,1.4146;.1061,3.9582,-1.5501;-3.5145,4.0365,-1.4611;-1.8713,5.0197,1.1709;-1.797,-3.4581,-.0229;-1.9018,-.7703,1.5137;-3.2663,-1.8259,-1.2884;-1.799,-4.9339,-1.5732;-3.26,-4.0036,1.4652;-4.1122,-.2191,.0794;-1.5581,1.1223,-1.3397;-3.4664,1.9365,1.4077;-5.4097,-1.2055,1.462;-5.3208,.928,-1.282;1.8874,-3.4258,-.2406;.0029,-1.809,-1.0029;.0795,-3.9671,1.2853;3.3457,-3.89,1.288;1.8145,-5.0151,-1.6674;2.3162,3.2602,-.0183;1.6514,1.0176,-1.0483;3.6349,1.9931,1.3242;1.8761,4.9957,1.2183;3.5794,3.9234,-1.6229;.0385,5.2061,-1.0386;-.8302,4.6583,1.9513;-4.519,2.7186,1.0855; 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 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 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 0 0 0 0 0 0 0 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 1 206.6400000 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 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "01.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 1 1 2 2 2 2 2 3 4 7 7 7 7 7 8 9 9 11 12 12 12 12 12 14 17 17 17 19 22 22 22 27 27 27 3 8 13 18 23 28 3 4 5 6 29 22 22 8 9 10 11 19 27 27 32 33 13 14 15 16 24 17 19 20 21 34 24 25 26 29 30 31 2.1257 2.2906 2.2638 2.8726 2.5493 2.5915 3.3839 2.3309 2.1333 2.1664 2.5257 3.4438 2.3877 2.7356 2.491 2.1389 2.4948 2.6387 2.9644 2.7782 1.3504 1.3504 3.0977 2.5346 2.1404 2.1569 2.3435 2.2733 2.613 2.1373 2.1518 1.3503 2.4268 2.163 2.137 2.2686 2.176 2.1471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 8 8 8 13 13 18 18 23 3 3 3 3 4 4 4 5 5 6 1 1 2 2 8 8 8 8 9 9 9 10 10 11 1 1 7 7 7 27 7 13 13 13 13 14 14 14 15 15 16 1 12 14 14 14 19 19 20 7 7 17 3 3 3 3 4 4 4 24 24 25 12 8 8 8 8 9 9 9 29 29 30 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 4 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 11 12 12 12 12 12 12 12 12 12 12 13 14 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 22 22 22 22 24 27 27 27 27 27 27 27 27 27 27 29 8 13 23 28 13 18 28 18 23 23 28 28 4 5 6 29 5 6 29 6 29 29 2 22 22 22 9 10 11 19 10 11 19 11 19 19 7 27 27 27 32 32 33 14 15 16 24 15 16 24 16 24 24 12 17 19 20 21 20 21 21 17 34 34 4 24 25 26 24 25 26 25 26 26 22 9 29 30 31 29 30 31 30 31 31 27 105.1883 106.0889 97.4731 97.5332 101.021 79.2067 82.7163 83.2255 87.1034 75.7405 72.1211 79.0698 84.5875 172.0311 75.0052 72.3768 101.2367 99.2581 153.6522 109.0482 100.6671 87.2084 89.9938 89.4861 72.4464 117.5416 82.1494 167.2141 79.1978 78.9009 102.6996 90.0527 161.0146 88.9006 95.6156 85.2946 98.6671 98.486 96.6124 107.7332 96.2842 93.619 99.8769 70.6904 163.2322 81.6215 86.4823 94.6953 96.554 151.9776 108.9452 104.7904 95.9173 96.4775 111.7421 142.8394 106.7945 101.8372 101.6475 91.1824 108.3192 98.8917 92.3775 99.4328 82.4347 72.0538 76.3749 172.7078 150.769 97.1857 100.6185 90.5756 103.2082 109.5865 101.3678 73.4972 89.1464 80.9066 160.285 158.2823 87.2503 88.7604 103.1057 105.8312 107.2956 97.4346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 A89 A90 A91 A92 3 8 13 3 8 13 1 1 1 1 1 1 18 23 28 18 23 28 8 3 3 8 3 3 -1 -1 -1 -2 -2 -2 184.395 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 202.6614 203.6221 168.9684 195.6552 169.0175 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 8 8 13 13 23 23 28 28 3 3 13 13 18 18 28 28 3 8 18 23 4 4 5 5 6 6 29 29 3 5 6 29 3 4 5 6 1 1 1 1 2 2 2 2 2 2 2 2 9 9 10 10 11 11 19 19 8 8 10 10 11 11 19 19 8 9 10 19 8 8 9 9 10 10 11 11 1 1 1 1 7 7 7 7 7 7 7 7 32 32 32 32 14 15 16 24 13 15 16 24 13 14 15 16 12 12 12 14 14 20 20 21 21 3 4 25 26 8 9 30 31 1 1 1 1 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 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 22 22 22 22 27 27 27 27 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 13 13 13 13 3 3 3 3 3 3 3 3 4 4 4 4 29 29 29 29 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 19 19 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 13 13 13 13 14 14 14 14 24 24 24 24 17 17 17 19 19 19 19 19 19 24 24 24 24 29 29 29 29 2 22 2 22 2 22 2 22 7 27 7 27 7 27 7 27 12 12 12 12 1 22 1 22 1 22 1 22 22 22 22 22 27 27 27 27 4 24 25 26 4 24 25 26 3 24 25 26 1 27 1 27 1 27 1 27 27 32 27 32 27 32 27 32 33 33 33 33 17 34 17 34 17 34 17 34 9 29 30 31 9 29 30 31 8 29 30 31 8 29 30 31 1 1 1 1 17 17 17 17 22 22 22 22 19 20 21 7 34 7 34 7 34 12 12 12 12 2 2 2 2 -89.1647 -161.6104 164.3086 91.8629 75.1801 2.7344 -4.7089 -77.1546 177.1441 79.0665 -72.648 -170.7256 8.1758 -89.9019 81.2753 -16.8024 -82.9617 167.5285 89.9594 13.9848 -78.9315 10.5314 58.3789 147.8418 179.9593 -90.5777 88.115 177.5779 -16.4669 169.0325 57.3466 -45.2414 -100.4502 -70.2636 75.5374 -175.5992 79.8337 -85.7143 179.1584 -35.4184 -10.3224 -175.8704 89.0023 -125.5745 16.2437 45.3349 -58.9079 -170.4637 -100.3292 -0.661 146.3939 -113.9379 168.1091 -92.2227 80.8417 -179.4901 0.7356 -95.1122 168.7074 72.8596 79.8225 -16.0253 4.2695 -91.5783 7.7033 -74.2934 -176.9943 87.279 -106.5351 153.5304 -110.1026 149.9629 85.1444 -14.7901 173.5721 73.6376 100.4396 -66.3293 -169.7468 73.7741 0.6123 -166.1565 90.426 -26.0531 -0.7013 37.5032 -82.0283 170.589 97.079 135.2836 15.752 -91.6307 -99.0891 -68.6576 160.8989 64.3844 -23.8459 164.585 54.8703 -61.0264 -99.1524 -64.3039 68.2517 179.6565 73.3212 -65.0368 -178.534 41.601 135.5319 -178.9035 -84.9726 -69.9232 24.0077 101.5241 71.0854 176.9944 -72.7191 97.6649 61.2904 178.1236 -69.3379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00130 0.00198 0.00248 0.00287 0.00372 0.00448 0.00557 0.00666 0.00742 0.00789 0.00857 0.00922 0.00960 0.00995 0.01094 0.01178 0.01385 0.01411 0.01630 0.01685 0.01875 0.02003 0.02138 0.02569 0.02644 0.02902 0.03005 0.03116 0.03167 0.03327 0.03432 0.03867 0.04026 0.04263 0.04559 0.05102 0.05348 0.05486 0.05851 0.05958 0.06179 0.06617 0.06847 0.07066 0.07281 0.07412 0.07665 0.07974 0.08234 0.08673 0.09168 0.09348 0.09441 0.09727 0.09855 0.09927 0.10174 0.10479 0.10717 0.11054 0.11187 0.11515 0.11652 0.12202 0.12399 0.12854 0.13117 0.14174 0.14780 0.15828 0.15987 0.17441 0.20719 0.20841 0.21260 0.21711 0.22114 0.22355 0.22895 0.24238 0.24915 0.25107 0.25280 0.25733 0.25869 0.26340 0.26779 0.26790 0.27012 0.32095 0.42248 0.50950 0.63060 0.79739 2.38242 Angle between quadratic step and forces= 70.72 degrees. 1 2 0.00068841 0.00000082 0.00000120 0.00000031 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 4.01703 4.32864 4.27789 5.42847 4.81745 4.89721 6.39456 4.40467 4.03135 4.09387 4.77295 6.50775 4.51209 5.16959 4.70726 4.04203 4.71456 4.98645 5.60190 5.25001 2.55183 2.55183 5.85386 4.78967 4.04480 4.07595 4.42850 4.29601 4.93790 4.03889 4.06631 2.55176 4.58605 4.08752 4.03841 4.28703 4.11202 4.05748 1.83588 1.85160 1.70123 1.70227 1.76315 1.38242 1.44367 1.45256 1.52024 1.32192 1.25875 1.38003 1.47633 3.00251 1.30909 1.26321 1.76691 1.73238 2.68174 1.90325 1.75697 1.52207 1.57069 1.56183 1.26443 2.05149 1.43378 2.91844 1.38226 1.37708 1.79245 1.57172 2.81023 1.55161 1.66881 1.48867 1.72207 1.71890 1.68620 1.88030 1.68048 1.63396 1.74318 1.23378 2.84894 1.42456 1.50940 1.65274 1.68519 2.65251 1.90145 1.82894 1.67407 1.68385 1.95027 2.49302 1.86392 1.77739 1.77408 1.59143 1.89053 1.72599 1.61229 1.73543 1.43876 1.25758 1.33299 3.01432 2.63141 1.69621 1.75612 1.58084 1.80132 1.91265 1.76920 1.28277 1.55590 1.41209 2.79750 2.76255 1.52280 1.54916 1.79953 1.84710 1.87266 1.70055 3.21830 3.53711 3.55388 2.94905 3.41483 2.94991 -1.55622 -2.82063 2.86773 1.60331 1.31214 0.04772 -0.08219 -1.34660 3.09175 1.37997 -1.26795 -2.97972 0.14269 -1.56908 1.41852 -0.29326 -1.44795 2.92392 1.57009 0.24408 -1.37762 0.18381 1.01890 2.58033 3.14088 -1.58088 1.53790 3.09932 -0.28740 2.95017 1.00089 -0.78961 -1.75319 -1.22633 1.31838 -3.06478 1.39336 -1.49600 3.12690 -0.61817 -0.18016 -3.06952 1.55338 -2.19169 0.28351 0.79124 -1.02814 -2.97515 -1.75108 -0.01154 2.55506 -1.98859 2.93406 -1.60959 1.41095 -3.13269 0.01284 -1.66002 2.94450 1.27164 1.39317 -0.27969 0.07452 -1.59834 0.13445 -1.29666 -3.08913 1.52331 -1.85939 2.67961 -1.92165 2.61735 1.48605 -0.25814 3.02940 1.28522 1.75300 -1.15766 -2.96264 1.28760 0.01069 -2.89998 1.57823 -0.45471 -0.01224 0.65455 -1.43166 2.97734 1.69435 2.36114 0.27492 -1.59926 -1.72943 -1.19830 2.80822 1.12372 -0.41619 2.87255 0.95767 -1.06511 -1.73054 -1.12231 1.19122 3.13560 1.27970 -1.13511 -3.11601 0.72607 2.36548 -3.12246 -1.48305 -1.22039 0.41901 1.77193 1.24067 3.08914 -1.26919 1.70457 1.06972 3.10884 -1.21018 0.00004 -0.00001 0.00003 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00005 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00003 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AuxInfo=1/0/N:1;2;7;12;17;22;27;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;23;24;25;26;28;29;30;31;32;33;34/rA:34nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0522,.0067,-.7632;-3.6486,-1.4698,.1609;-1.0718,-1.3624,-2.0299;-2.2748,-2.9164,1.3662;-5.2927,-1.2445,1.5014;-4.2263,-2.7987,-1.4496;.5864,3.5877,.415;-.7524,2.0816,-1.4351;-1.6509,3.6135,1.5098;1.6611,5.081,1.506;-.1675,5.3585,-1.1725;2.9999,-2.4948,.0911;2.0998,.0278,-1.4653;3.6947,-.4241,1.3771;3.5313,-3.8579,1.6534;4.597,-2.4325,-1.3572;3.8904,1.3863,.0161;.982,1.6382,1.363;2.4977,3.1283,-1.3453;5.5021,.9778,-1.327;4.5293,2.9088,1.396;-.4168,-3.8849,.2212;.6796,-1.6679,1.0142;1.4978,-3.6858,-1.2568;-1.5448,-4.8732,-1.3375;.2269,-5.3253,1.6628;-3.3824,2.1198,-.0679;-1.9311,.3053,.9966;-4.077,.4442,-1.4304;-3.6139,3.8925,-1.3083;-4.8434,2.2431,1.5007;-2.0565,4.7918,.9895;-.969,4.6249,-1.9742;3.1593,4.2552,-1.0049; 0.0387766 0.0365081 0.0214154 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= 937 937 937 937 937 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -10034.8604125204 -10034.8604125201 0.000000000284 -10034.8604125205 -0.000000000364 -10034.8604125 3 -0.0000 9.700790846782e+03 -4.796858269729e+04 1.616623373574e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762040031 LenY= 14761102039 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10133 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 670000000 NMat= 105 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.90D-13 1.00D-09 XBig12= 2.17D+04 2.13D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.90D-13 1.00D-09 XBig12= 2.67D+04 1.28D+01. 102 vectors produced by pass 2 Test12= 2.90D-13 1.00D-09 XBig12= 1.62D+03 1.55D+00. 102 vectors produced by pass 3 Test12= 2.90D-13 1.00D-09 XBig12= 5.98D+01 3.59D-01. 102 vectors produced by pass 4 Test12= 2.90D-13 1.00D-09 XBig12= 1.24D+00 4.12D-02. 102 vectors produced by pass 5 Test12= 2.90D-13 1.00D-09 XBig12= 8.36D-03 3.80D-03. 102 vectors produced by pass 6 Test12= 2.90D-13 1.00D-09 XBig12= 5.76D-05 2.20D-04. 82 vectors produced by pass 7 Test12= 2.90D-13 1.00D-09 XBig12= 1.82D-07 9.65D-06. 9 vectors produced by pass 8 Test12= 2.90D-13 1.00D-09 XBig12= 5.31D-10 6.81D-07. 3 vectors produced by pass 9 Test12= 2.90D-13 1.00D-09 XBig12= 1.53D-12 2.75D-08. 1 vectors produced by pass 10 Test12= 2.90D-13 1.00D-09 XBig12= 4.40D-15 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 809 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 854.84 Bohr**3. 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-1.163937 85 0.310311e+00 -0.508203 -1.170180 86 0.303137e+00 -0.518361 -1.193570 87 0.302905e+00 -0.518694 -1.194337 88 0.300901e+00 -0.521576 -1.200974 89 0.293448e+00 -0.532468 -1.226053 90 0.252815e+00 -0.597198 -1.375099 91 0.248194e+00 -0.605209 -1.393545 92 0.236650e+00 -0.625894 -1.441174 0.663850e+25 24.822070 57.154928 1 0.771839e+01 0.887527 2.043606 2 0.681281e+01 0.833326 1.918804 3 0.621354e+01 0.793339 1.826731 4 0.566360e+01 0.753092 1.734059 5 0.523476e+01 0.718896 1.655320 6 0.451811e+01 0.654957 1.508094 7 0.437789e+01 0.641265 1.476567 8 0.403816e+01 0.606184 1.395789 9 0.398425e+01 0.600346 1.382348 10 0.357682e+01 0.553497 1.274475 11 0.347963e+01 0.541533 1.246926 12 0.332446e+01 0.521722 1.201309 13 0.317294e+01 0.501462 1.154659 14 0.312641e+01 0.495046 1.139885 15 0.308616e+01 0.489418 1.126926 16 0.290599e+01 0.463295 1.066776 17 0.290041e+01 0.462459 1.064851 18 0.273107e+01 0.436333 1.004693 19 0.267703e+01 0.427654 0.984709 20 0.260664e+01 0.416080 0.958061 21 0.259321e+01 0.413838 0.952898 22 0.250927e+01 0.399547 0.919991 23 0.249119e+01 0.396408 0.912762 24 0.243787e+01 0.387011 0.891127 25 0.238106e+01 0.376771 0.867547 26 0.236721e+01 0.374236 0.861711 27 0.230527e+01 0.362721 0.835197 28 0.228604e+01 0.359084 0.826822 29 0.225525e+01 0.353195 0.813262 30 0.221339e+01 0.345058 0.794525 31 0.219679e+01 0.341789 0.786998 32 0.217403e+01 0.337265 0.776581 33 0.209918e+01 0.322049 0.741544 34 0.208068e+01 0.318205 0.732695 35 0.204136e+01 0.309919 0.713615 36 0.197564e+01 0.295707 0.680891 37 0.194794e+01 0.289576 0.666774 38 0.190956e+01 0.280934 0.646874 39 0.188774e+01 0.275941 0.635378 40 0.183130e+01 0.262759 0.605025 41 0.180957e+01 0.257576 0.593091 42 0.177646e+01 0.249556 0.574624 43 0.176689e+01 0.247209 0.569220 44 0.175471e+01 0.244207 0.562306 45 0.170292e+01 0.231195 0.532345 46 0.168894e+01 0.227614 0.524100 47 0.167769e+01 0.224711 0.517415 48 0.167220e+01 0.223288 0.514141 49 0.164077e+01 0.215047 0.495164 50 0.163527e+01 0.213589 0.491807 51 0.160993e+01 0.206806 0.476189 52 0.158900e+01 0.201125 0.463107 53 0.156169e+01 0.193595 0.445769 54 0.153259e+01 0.185427 0.426961 55 0.149923e+01 0.175869 0.404953 56 0.147150e+01 0.167761 0.386284 57 0.146025e+01 0.164428 0.378610 58 0.144730e+01 0.160560 0.369702 59 0.141372e+01 0.150364 0.346226 60 0.139567e+01 0.144782 0.333373 61 0.138199e+01 0.140504 0.323521 62 0.136009e+01 0.133569 0.307554 63 0.135591e+01 0.132232 0.304475 64 0.133252e+01 0.124675 0.287075 65 0.132485e+01 0.122167 0.281299 66 0.130955e+01 0.117122 0.269684 67 0.130386e+01 0.115232 0.265331 68 0.127116e+01 0.104201 0.239932 69 0.122881e+01 0.089484 0.206044 70 0.119977e+01 0.079099 0.182132 71 0.118787e+01 0.074769 0.172161 72 0.117586e+01 0.070357 0.162003 73 0.116278e+01 0.065497 0.150812 74 0.115723e+01 0.063420 0.146029 75 0.114153e+01 0.057486 0.132366 76 0.112629e+01 0.051649 0.118926 77 0.111784e+01 0.048378 0.111394 78 0.110685e+01 0.044089 0.101519 79 0.110336e+01 0.042719 0.098363 80 0.110011e+01 0.041437 0.095412 81 0.109912e+01 0.041045 0.094511 82 0.109637e+01 0.039956 0.092002 83 0.109237e+01 0.038368 0.088346 84 0.108949e+01 0.037225 0.085713 85 0.108847e+01 0.036815 0.084770 86 0.108472e+01 0.035316 0.081318 87 0.108459e+01 0.035268 0.081207 88 0.108356e+01 0.034853 0.080251 89 0.107975e+01 0.033324 0.076731 90 0.106028e+01 0.025421 0.058534 91 0.105821e+01 0.024573 0.056580 92 0.105318e+01 0.022501 0.051810 0.100000e+01 0.000000 0.000000 0.218302e+10 9.339058 21.503976 0.157625e+09 8.197626 18.875730 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1698 3.3155 -0.4137 3.5401 -685.0830 -670.8887 -530.8097 5.6685 -2.2368 1.0400 -56.1558 -41.9616 98.1174 5.6685 -2.2368 1.0400 15.8550 16.9183 -2.1052 9.5375 -4.7304 -4.2455 2.2983 -0.2447 -4.4752 -9.4839 -30715.2283 -29134.4260 -4823.5967 99.8558 216.4653 73.6938 204.3980 13.0891 -4.5298 -9845.5316 -5621.9849 -5404.2510 -103.3199 -272.6598 1.6482 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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