Gaussian 16 GINC-O0394 RABBANI15 Checking optimization ES64L-G16RevA.03 29-Jul-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 37 37 143 145 1010 (5D, 7F) def2TZVP 105 105 C1[X(H8Mo6O22Pt)] C1[X(H8Mo6O22Pt)] UM06L def2TZVP FOpt #p opt=modredundant freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1122.7048000000002 -2 3 AuxInfo=1/1/N:2;3;4;5;6;24;7;8;11;17;14;9;10;12;13;15;16;18;19;20;25;26;27;28;29;30;31;32;1;36/CRV:;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;/rA:37nPtMoMoMoMoMoOOO1O1OOOO3O1OOO1OO1HHHMoOO1O1O1O1OO1O1HHHHH/rB:;;;;s1;;;s2;s3;s1;s3s5;s2s6;s4s6;s5;s5;s1;s2;s4s6;s6;s11;s8;s17;s16;s4s24;s4;s24;s24;s4;s2s3;s5;s3;s7;s8;s14;s1;s7;/rC:.1112,-.1282,1.2448;-2.9604,-1.8755,-1.0651;-3.36,1.3059,.5511;3.5295,-1.42,-.2474;-.3677,3.2424,-.0923;.4837,-2.4671,.2422;-2.1609,.9268,-1.7287;-2.3068,-5.7133,.3449;-3.7594,-3.3485,-.7066;-4.3909,2.2419,-.4217;.5168,.9926,-.6331;-1.6795,2.1217,.7913;-1.1822,-2.0732,-.8277;2.4174,-2.5265,1.1659;-.6794,3.307,-1.782;1.3947,3.0959,.3819;2.2418,.3846,1.1242;-3.3406,-1.3962,-2.6756;1.6552,-2.1573,-1.0917;.0193,-4.0032,.8361;.1832,.5094,-1.3983;-2.8719,-5.0029,.0107;2.7496,.4734,1.9374;2.6698,1.8481,-.6204;3.3064,.1335,-1.2751;4.593,-1.0135,1.0351;2.5793,2.646,-2.1171;4.0551,2.4392,.1669;4.4497,-2.4769,-1.201;-3.5387,-.5546,.1671;-.7928,4.7747,.5173;-4.0333,1.383,2.1052;-2.6595,.5463,-2.4671;-1.4807,-5.253,.5551;2.5499,-2.1929,2.0582;-.1535,-.899,2.5952;-1.6954,1.7244,-2.0434;/R:/0/N:5,3,24,2,4,6,15,31,10,32,27,28,9,18,26,29,20,11,17,12,16,30,25,13,14,19,1;7;8/E:(7,8)(9,10)(11,12)(13,14)(15,16)(18,19);;/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,25.3;; g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.32304722/Gau-14820.inp" -scrdir="/tmp/slurmtmp.32304722/" nprocshared=28 mem=110gb chk=01.chk #p opt=modredundant freq m06l/Def2TZVP scf=(xqc,intrep,maxconventional 1/18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-53/1,2,3 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=44,7=101,11=2,25=1,30=1,71=1,74=-53/1,2,3 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 B F 4 5 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 16 16 1 1 1 98 16 16 16 16 16 16 16 16 1 1 1 1 1 194.9648000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 11 14 15 16 17 20 24 24 24 6 11 17 36 9 13 18 30 10 12 30 32 5 14 19 25 26 29 12 15 16 31 13 14 19 20 33 37 22 34 22 21 35 37 24 23 34 25 27 28 2.5719 2.2241 2.1947 1.5773 1.7138 1.8049 1.7228 1.8967 1.6986 1.8834 1.9081 1.6954 6.0786 2.1115 2.1839 1.876 1.7149 1.6951 1.9385 1.7194 1.831 1.703 2.0187 2.1438 1.8021 1.7112 0.9688 0.9756 0.9673 0.9687 2.0097 0.9645 0.9618 1.8988 2.0464 0.9629 1.9726 1.9426 1.6985 1.6995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 11 17 9 9 9 13 13 18 10 10 10 12 12 30 14 14 14 14 19 19 19 25 25 26 12 12 12 15 15 16 1 1 1 1 13 13 14 14 19 33 22 2 1 3 2 4 4 6 5 5 1 4 6 16 16 16 25 25 27 4 2 7 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 8 9 11 12 13 14 14 14 15 16 17 19 20 24 24 24 24 24 24 25 30 37 11 17 36 17 36 13 18 30 18 30 30 12 30 32 30 32 32 19 25 26 29 25 26 29 26 29 29 15 16 31 16 31 31 13 14 19 20 19 20 19 20 20 37 34 22 21 5 6 6 35 35 37 24 23 6 34 25 27 28 27 28 28 24 3 15 95.8948 92.8893 85.0432 70.0536 108.9132 109.733 109.3773 108.693 111.7704 106.9337 110.2636 112.0805 111.4209 105.0033 122.1128 102.5742 101.045 68.2746 137.5627 87.1508 109.6175 88.0349 154.3386 92.1723 106.6895 105.8215 103.4038 110.3026 119.1461 100.8399 115.5998 105.8263 102.6832 84.8148 89.3049 103.0828 129.9253 96.3498 97.7666 74.773 94.0368 125.9909 108.7134 102.9593 125.1951 110.7559 142.7569 154.7096 99.9138 111.5095 120.9597 101.5943 121.4454 119.1503 109.2533 136.5308 155.1579 96.427 93.9494 97.7678 101.3035 106.7554 125.8179 141.367 153.1651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 A70 A71 A72 A73 11 13 8 8 11 13 8 8 1 6 22 34 1 6 22 34 36 14 9 20 36 14 9 20 6 1 4 2 6 1 4 2 -1 -1 -1 -1 -2 -2 -2 -2 180.9379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.1198 170.3419 168.6505 178.9809 190.4802 179.8636 179.4238 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 11 11 11 11 17 17 17 17 36 36 36 36 6 17 6 11 36 13 18 30 9 18 30 9 13 18 10 30 32 10 12 32 19 19 25 25 26 26 29 29 14 25 26 29 14 19 26 29 15 16 31 12 16 31 12 15 31 1 19 20 34 22 2 2 1 1 19 19 20 20 1 13 14 20 1 13 14 19 33 5 5 5 5 16 27 28 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 8 8 13 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 15 16 16 16 24 24 24 6 6 6 6 6 6 6 6 6 6 6 6 11 11 17 17 17 9 9 9 13 13 13 30 30 30 12 12 12 30 30 30 14 14 14 14 14 14 14 14 19 19 19 19 25 25 25 25 12 12 12 15 15 15 16 16 16 13 13 13 9 20 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 37 37 24 24 24 25 25 25 13 14 19 20 13 14 19 20 13 14 19 20 21 21 23 23 23 22 22 22 6 6 6 3 3 3 5 5 5 2 2 2 6 35 6 35 6 35 6 35 6 6 6 6 24 24 24 24 3 3 3 37 37 37 24 24 24 2 2 2 2 6 4 35 4 35 4 35 4 35 4 4 4 4 34 34 34 34 15 7 25 27 28 4 4 4 -67.066 102.4538 28.2657 -162.8627 -137.3 32.2198 -41.9682 126.9033 113.9531 -76.5271 -150.7152 18.1563 36.1421 127.084 -110.978 153.7963 -25.2309 4.5143 127.4603 -112.1033 -60.3173 178.1614 57.4018 -175.2353 66.3656 -55.3486 -33.4009 102.6463 -145.5311 81.2342 -55.0657 -167.6712 -18.5383 -147.6035 42.088 -86.9772 153.9079 24.8427 -102.8737 128.0611 23.2437 -120.7143 5.5947 133.5205 47.802 101.8996 -56.735 -166.3986 -15.4483 -152.6546 96.077 -22.1429 116.7151 -130.401 92.9483 -42.1001 -156.7957 -75.1033 -177.7297 54.5406 12.4485 -20.1199 -146.2901 -27.463 -81.9888 40.6201 21.7746 144.3836 148.0271 -89.364 63.6556 149.7855 -21.9763 -105.8035 96.0722 6.347 -171.4517 -97.3635 170.2514 5.0635 -60.8397 63.7062 171.0784 -49.6865 -173.9887 77.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 1162 A 1010 A 1669 1162 4987.7663095783 37 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 45 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00147 0.00281 0.00389 0.00504 0.00611 0.00634 0.00668 0.00729 0.00962 0.01109 0.01331 0.01389 0.01518 0.01748 0.01823 0.02493 0.02636 0.02759 0.02924 0.03930 0.04204 0.04282 0.04546 0.04843 0.05304 0.05569 0.05836 0.05872 0.06660 0.07256 0.07335 0.08047 0.08628 0.09770 0.10156 0.10828 0.10903 0.11234 0.11777 0.12220 0.12473 0.12552 0.13018 0.13444 0.13869 0.13941 0.14104 0.14441 0.14661 0.15099 0.15618 0.15674 0.16591 0.16659 0.16999 0.17405 0.17617 0.18644 0.19011 0.19526 0.20120 0.20726 0.20757 0.21194 0.21384 0.22022 0.22344 0.22865 0.23485 0.24139 0.24251 0.24581 0.25287 0.26377 0.28010 0.28394 0.30751 0.30955 0.35481 0.40331 0.42398 0.42752 0.43478 0.43978 0.44378 0.46111 0.46301 0.46540 0.46830 0.47325 0.47661 0.48334 0.52451 0.53173 0.54162 0.54712 0.55178 0.55211 0.63964 0.87177 1.25186 1.55627 1.74317 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -3.60117490e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 4.86332 4.20098 4.13170 2.98080 3.23950 3.41306 3.25727 3.57402 3.20795 3.56942 3.61493 3.20199 11.48694 3.99515 4.12582 3.54163 3.24089 3.20341 3.63922 3.25110 3.46135 3.21804 3.82345 4.04876 3.40513 3.23273 1.83091 1.84288 1.82800 1.83050 3.78630 1.82185 1.81771 3.61034 3.85252 1.81968 3.72596 3.67236 3.20977 3.21134 1.68685 1.62673 1.48192 1.22267 1.88996 1.92288 1.90865 1.90048 1.94464 1.86282 1.92356 1.92632 1.90450 1.83290 2.20636 1.78226 1.76330 1.19164 2.40068 1.51910 1.91410 1.53760 2.69272 1.60694 1.86417 1.84624 1.80471 1.92286 2.06493 1.77160 2.02501 1.84771 1.79239 1.47262 1.55609 1.79989 2.27082 1.67568 1.71202 1.30638 1.64754 2.19631 1.90057 1.79393 2.21014 1.94321 2.58482 2.63527 1.74075 1.94362 2.11224 1.74902 2.13305 2.08251 1.90468 2.41118 2.70564 1.68728 1.64250 1.70688 1.76317 1.86408 2.19361 2.47446 2.70101 3.16877 3.02871 2.95675 2.93625 3.11312 3.33171 3.14837 3.13265 -1.16500 1.78648 0.49096 -2.83792 -2.39158 0.55990 -0.73562 2.21868 2.00507 -1.32664 -2.62216 0.33214 0.62743 2.21580 -1.91515 2.69400 -0.41955 0.16501 2.30797 -1.87242 -1.08868 3.07281 0.97209 -3.12003 1.08775 -1.02645 -0.77174 1.58583 -2.71339 1.59032 -0.77500 -2.76772 -0.32790 -2.57845 0.73252 -1.51803 2.68498 0.43443 -1.79740 2.23523 0.41094 -2.10050 0.11108 2.33735 0.85864 1.80455 -0.96513 -2.87965 -0.20431 -2.59173 1.74765 -0.33558 2.07073 -2.23772 1.61336 -0.73132 -2.73761 -1.31718 -3.10885 0.94794 0.16059 -0.32353 -2.57606 -0.51140 -1.42743 0.70724 0.38499 2.51967 2.58383 -1.56468 1.10282 2.59688 -0.38912 -1.86219 1.64815 0.08705 -3.01873 -1.71904 3.00943 0.11380 -1.04801 1.13495 3.01068 -0.87788 -3.05729 1.32520 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00011 -0.00000 0.00010 0.00000 -0.00004 0.00009 0.00000 0.00348 -0.00001 0.00003 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00029 0.00000 0.00013 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00040 0.00000 -0.00002 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00012 -0.00002 0.00001 0.00002 0.00023 -0.00012 -0.00002 0.00001 0.00000 -0.00005 0.00005 0.00001 0.00001 -0.00031 -0.00001 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-0.00006 -0.00004 0.00003 0.00002 0.00001 0.00009 0.00008 0.00009 -0.00004 -0.00003 -0.00005 -0.00008 -0.00010 -0.00007 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00008 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 0.00003 0.00005 0.00004 0.00006 0.00006 0.00008 0.00004 0.00005 0.00004 -0.00003 -0.00003 -0.00002 -0.00001 0.00002 -0.00004 -0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00003 0.00002 0.00001 0.00012 0.00005 0.00009 0.00010 0.00038 -0.00030 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00006 0.00003 0.00001 -0.00000 0.00001 -0.00014 0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00000 0.00015 -0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00006 -0.00002 -0.00000 0.00000 -0.00005 -0.00000 0.00002 -0.00003 0.00007 0.00003 -0.00001 0.00002 0.00000 -0.00006 0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 -0.00000 0.00001 0.00001 -0.00002 0.00009 -0.00007 -0.00003 0.00000 0.00003 0.00003 -0.00001 0.00002 0.00003 -0.00003 0.00002 -0.00003 0.00000 -0.00006 -0.00004 -0.00000 0.00001 0.00007 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00013 0.00001 -0.00010 0.00004 0.00022 0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00024 -0.00003 0.00003 0.00013 -0.00011 0.00004 0.00006 0.00015 0.00006 0.00013 0.00007 0.00011 0.00008 0.00016 0.00010 0.00014 0.00011 0.00009 0.00003 0.00007 0.00003 0.00022 0.00023 -0.00001 0.00004 0.00001 0.00045 0.00047 0.00050 0.00010 0.00010 0.00010 0.00010 0.00009 0.00011 -0.00009 -0.00009 -0.00010 -0.00014 -0.00015 -0.00015 -0.00001 0.00004 -0.00005 -0.00001 -0.00006 -0.00002 -0.00006 -0.00002 0.00002 -0.00002 -0.00009 -0.00002 -0.00003 -0.00006 -0.00002 -0.00003 0.00018 0.00017 0.00014 0.00001 0.00009 0.00011 -0.00004 -0.00007 -0.00007 -0.00012 -0.00015 -0.00009 -0.00066 0.00094 -0.00019 -0.00026 -0.00003 -0.00009 0.00000 -0.00007 -0.00006 -0.00013 -0.00004 -0.00001 -0.00002 -0.00003 -0.00055 -0.00062 -0.00055 -0.00058 0.00069 -0.00061 -0.00004 -0.00001 -0.00003 0.00012 0.00009 0.00010 4.86331 4.20097 4.13171 2.98080 3.23950 3.41307 3.25727 3.57400 3.20795 3.56935 3.61496 3.20200 11.48694 3.99516 4.12568 3.54165 3.24090 3.20341 3.63925 3.25109 3.46132 3.21805 3.82348 4.04878 3.40512 3.23272 1.83091 1.84290 1.82800 1.83050 3.78644 1.82184 1.81772 3.61030 3.85256 1.81969 3.72590 3.67234 3.20977 3.21134 1.68680 1.62673 1.48194 1.22264 1.89003 1.92291 1.90864 1.90050 1.94465 1.86276 1.92359 1.92633 1.90450 1.83290 2.20636 1.78227 1.76329 1.19163 2.40071 1.51909 1.91407 1.53759 2.69269 1.60697 1.86417 1.84625 1.80472 1.92284 2.06502 1.77153 2.02497 1.84771 1.79242 1.47265 1.55609 1.79991 2.27086 1.67565 1.71204 1.30635 1.64755 2.19625 1.90054 1.79393 2.21016 1.94328 2.58481 2.63524 1.74073 1.94359 2.11223 1.74916 2.13306 2.08242 1.90473 2.41140 2.70568 1.68726 1.64247 1.70688 1.76317 1.86407 2.19359 2.47444 2.70076 3.16874 3.02874 2.95688 2.93614 3.11316 3.33177 3.14852 3.13270 -1.16486 1.78655 0.49107 -2.83785 -2.39142 0.56000 -0.73549 2.21878 2.00516 -1.32661 -2.62209 0.33218 0.62765 2.21603 -1.91516 2.69404 -0.41954 0.16546 2.30843 -1.87192 -1.08858 3.07291 0.97219 -3.11993 1.08784 -1.02634 -0.77184 1.58573 -2.71349 1.59018 -0.77514 -2.76787 -0.32791 -2.57842 0.73247 -1.51804 2.68492 0.43441 -1.79746 2.23522 0.41096 -2.10052 0.11099 2.33733 0.85861 1.80449 -0.96515 -2.87968 -0.20413 -2.59156 1.74779 -0.33557 2.07082 -2.23762 1.61332 -0.73138 -2.73768 -1.31730 -3.10901 0.94785 0.15993 -0.32259 -2.57624 -0.51166 -1.42745 0.70715 0.38499 2.51960 2.58377 -1.56481 1.10278 2.59687 -0.38914 -1.86221 1.64759 0.08643 -3.01929 -1.71962 3.01011 0.11319 -1.04805 1.13495 3.01065 -0.87776 -3.05720 1.32530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001270 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.091593e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 11 14 15 16 17 20 24 24 24 6 11 17 36 9 13 18 30 10 12 30 32 5 14 19 25 26 29 12 15 16 31 13 14 19 20 33 37 22 34 22 21 35 37 24 23 34 25 27 28 2.5736 2.2231 2.1864 1.5774 1.7143 1.8061 1.7237 1.8913 1.6976 1.8889 1.9129 1.6944 6.0786 2.1141 2.1833 1.8742 1.715 1.6952 1.9258 1.7204 1.8317 1.7029 2.0233 2.1425 1.8019 1.7107 0.9689 0.9752 0.9673 0.9687 2.0036 0.9641 0.9619 1.9105 2.0387 0.9629 1.9717 1.9433 1.6985 1.6994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0035|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-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 6 6 6 11 17 9 9 9 13 13 18 10 10 10 12 12 30 14 14 14 14 19 19 19 25 25 26 12 12 12 15 15 16 1 1 1 1 13 13 14 14 19 33 22 2 1 3 2 4 4 6 5 5 1 4 6 16 16 16 25 25 27 4 2 7 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 8 9 11 12 13 14 14 14 15 16 17 19 20 24 24 24 24 24 24 25 30 37 11 17 36 17 36 13 18 30 18 30 30 12 30 32 30 32 32 19 25 26 29 25 26 29 26 29 29 15 16 31 16 31 31 13 14 19 20 19 20 19 20 20 37 34 22 21 5 6 6 35 35 37 24 23 6 34 25 27 28 27 28 28 24 3 15 96.6496 93.205 84.9077 70.0539 108.2867 110.1731 109.3578 108.8897 111.4198 106.7317 110.2121 110.3701 109.1201 105.0177 126.4151 102.1161 101.0298 68.2758 137.5491 87.0382 109.6701 88.0978 154.2814 92.0706 106.8093 105.7816 103.4023 110.1718 118.3116 101.5053 116.0244 105.8657 102.6965 84.3749 89.1574 103.1263 130.1086 96.0095 98.0912 74.8503 94.3973 125.8391 108.8948 102.7846 126.6318 111.3376 148.0991 150.99 99.7378 111.3613 121.0227 100.2116 122.2146 119.3192 109.1304 138.1506 155.022 96.6739 94.1085 97.7968 101.0222 106.804 125.6844 141.7761 154.7563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 A69 A70 A71 A72 11 13 8 8 11 13 8 1 6 22 34 1 6 22 36 14 9 20 36 14 9 6 1 4 2 6 1 4 -1 -1 -1 -1 -2 -2 -2 181.5573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 173.5323 169.4092 168.2347 178.3686 190.8929 180.3885 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 11 11 11 11 17 17 17 17 36 36 36 36 6 17 6 11 36 13 18 30 9 18 30 9 13 18 10 30 32 10 12 32 19 19 25 25 26 26 29 29 14 25 26 29 14 19 26 29 15 16 31 12 16 31 12 15 31 1 19 20 34 22 2 2 1 1 19 19 20 20 1 13 14 20 1 13 14 19 33 5 5 5 5 16 27 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 8 8 13 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 15 16 16 16 24 24 6 6 6 6 6 6 6 6 6 6 6 6 11 11 17 17 17 9 9 9 13 13 13 30 30 30 12 12 12 30 30 30 14 14 14 14 14 14 14 14 19 19 19 19 25 25 25 25 12 12 12 15 15 15 16 16 16 13 13 13 9 20 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 37 37 24 24 24 25 25 13 14 19 20 13 14 19 20 13 14 19 20 21 21 23 23 23 22 22 22 6 6 6 3 3 3 5 5 5 2 2 2 6 35 6 35 6 35 6 35 6 6 6 6 24 24 24 24 3 3 3 37 37 37 24 24 24 2 2 2 2 6 4 35 4 35 4 35 4 35 4 4 4 4 34 34 34 34 15 7 25 27 28 4 4 -66.7493 102.3577 28.1298 -162.6011 -137.0274 32.0797 -42.1482 127.1209 114.8821 -76.0109 -150.2388 19.0303 35.9494 126.9562 -109.73 154.3547 -24.0383 9.4541 132.2368 -107.2817 -62.3767 176.059 55.6965 -178.7648 62.3232 -58.811 -44.2176 90.8611 -155.4658 91.1187 -44.404 -158.5785 -18.7872 -147.7344 41.9704 -86.9769 153.8381 24.8909 -102.9834 128.0694 23.5452 -120.3498 6.3642 133.9206 49.1962 103.3934 -55.2978 -164.9918 -11.706 -148.4951 100.1329 -19.2273 118.644 -128.2121 92.4385 -41.9014 -156.8534 -75.4687 -178.1242 54.3129 9.2009 -18.5371 -147.5971 -29.3011 -81.7856 40.522 22.0585 144.3662 148.0427 -89.6496 63.1869 148.7904 -22.2947 -106.6956 94.432 4.9876 -172.9606 -98.4935 172.4274 6.52 -60.0465 65.0281 172.4993 -50.2989 -175.1696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 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0.000000 4.174582 0.000000 3.633336 3.594548 0.000000 3.936244 6.548254 7.341174 0.000000 3.655264 5.855219 3.667794 6.078625 0.000000 2.573560 3.707741 5.274463 3.254569 5.808423 0.000000 3.840027 3.005579 2.562904 6.438337 3.351949 4.793024 0.000000 6.164036 4.153770 7.019590 7.291468 9.230327 4.301562 7.012395 0.000000 5.377104 1.714272 4.844119 7.533806 7.487060 4.410161 4.686726 2.959809 0.000000 5.223569 4.433451 1.697577 8.746884 4.263495 6.766917 2.943341 8.179615 5.624094 0.000000 2.223062 4.541696 4.049931 3.879537 2.491942 3.590293 2.964392 7.391660 6.112868 5.158936 0.000000 2.877821 4.644229 1.888855 6.354230 1.925790 5.118316 2.767377 7.933948 6.118554 2.946485 2.856054 0.000000 3.113858 1.806116 4.220266 4.780389 5.455568 2.023285 3.334841 4.047527 2.887258 5.423946 3.514364 4.575174 0.000000 3.324367 5.829479 6.787004 2.114141 6.529306 2.142514 6.479271 5.763339 6.473276 8.375581 4.396241 6.176447 4.140442 0.000000 4.614518 5.718856 4.176525 6.525758 1.720407 6.234756 2.823390 9.445299 7.427532 4.327295 2.838238 2.992232 5.476291 7.233635 0.000000 3.594182 6.788044 5.067971 5.024239 1.831669 5.661728 4.699672 9.603384 8.356245 5.968672 2.505123 3.226383 5.918214 5.770076 3.013309 0.000000 2.186404 6.050213 5.545998 2.609275 4.034603 3.468826 5.292776 7.660658 7.279273 6.988424 2.531043 4.234717 4.635667 2.920316 5.036359 2.927198 0.000000 5.313368 1.723672 4.236912 7.321130 6.079132 4.935725 2.777040 5.425886 2.805109 4.500705 4.970729 5.215391 2.916665 7.024506 5.450852 7.203925 6.960862 0.000000 3.460691 4.635854 6.261641 2.183288 5.892273 1.801918 5.093596 5.546036 5.548273 7.583339 3.408769 5.769937 2.846748 2.412339 6.017674 5.487041 3.435927 5.354580 0.000000 3.901572 4.083865 6.149042 4.495031 7.337312 1.710688 6.001583 2.926650 4.083704 7.641904 5.250749 6.370136 2.827449 2.842333 7.795727 7.268029 4.934432 5.513395 3.127788 0.000000 2.726009 4.004919 4.167489 4.030240 3.103878 3.445552 2.545824 7.000390 5.601648 5.153339 0.964080 3.337762 2.994050 4.577620 2.946962 3.370354 3.254410 4.231602 3.094668 5.071261 0.000000 5.859698 3.324462 6.297874 7.359884 8.681256 4.229299 6.267795 0.967337 2.003621 7.354855 6.968041 7.340808 3.544167 5.958137 8.816167 9.215354 7.525077 4.567639 5.488870 3.159650 6.533286 0.000000 2.787382 6.825718 6.131341 2.988228 4.612981 4.076048 6.147292 8.143707 7.965790 7.612099 3.441433 4.784366 5.427526 3.104871 5.785237 3.330980 0.962936 7.834248 4.161452 5.355501 4.206383 8.080299 0.000000 3.737165 6.779756 6.139027 3.396761 3.390053 4.927916 5.139690 9.144399 8.280104 7.179740 2.319792 4.558626 5.500005 4.737885 3.858603 2.038663 2.321932 7.151478 4.179048 6.601416 2.919969 8.877189 2.912341 0.000000 4.063010 6.582540 6.958985 1.874151 4.962032 4.120924 5.670714 8.290439 7.883725 8.127912 2.980018 5.729778 4.997152 3.718753 5.142777 3.887826 2.641069 6.992750 2.829760 5.687340 3.126775 8.159801 3.282868 1.943331 0.000000 4.558939 7.862034 8.134857 1.715006 6.606498 4.425699 7.617090 8.386012 8.816056 9.614287 4.829761 6.950264 6.147843 2.652575 7.371234 5.217822 2.731067 8.779306 3.801952 5.472802 5.252575 8.533878 2.519710 3.809466 2.883173 0.000000 5.015889 7.271104 6.710512 4.574677 3.655192 6.028049 5.210292 10.049568 8.872346 7.416633 3.039204 5.196193 6.175917 6.137989 3.404391 2.801081 3.971530 7.239107 5.023546 7.732157 3.281099 9.691536 4.610486 1.698539 2.749028 5.219881 0.000000 4.833111 8.331096 7.454673 3.894133 4.508106 6.069000 6.755366 10.362563 9.763793 8.537699 3.908940 5.741303 6.976722 5.310303 5.227954 2.745983 2.905059 8.815590 5.337224 7.631883 4.591372 10.193079 2.956874 1.699367 2.815522 3.563215 2.727968 0.000000 5.498047 7.446150 8.771419 1.695173 7.568434 4.219791 7.602943 7.682989 8.260075 10.119697 5.280367 7.903079 5.653636 3.123438 7.780433 6.538095 4.299883 8.074788 2.812083 5.116781 5.216386 7.868556 4.622784 4.707343 2.848536 2.676297 5.527721 5.085914 0.000000 3.741476 1.891291 1.912938 7.080122 5.016194 4.383471 2.740050 5.249965 2.935134 2.944220 4.433810 3.393670 2.967464 6.256845 5.240882 6.171869 5.862157 2.966587 5.560537 4.895604 4.237497 4.461144 6.523187 6.714815 7.011171 8.108337 7.335506 8.155181 8.294794 0.000000 5.051282 7.219613 4.397303 7.587429 1.702913 7.390676 4.627753 10.663609 8.802624 4.593256 4.180615 2.813683 7.028894 8.003170 2.731589 2.761527 5.351681 7.393749 7.565337 8.851392 4.801025 10.084022 5.727861 4.674024 6.447359 7.889420 4.797398 5.392470 9.112652 6.091527 0.000000 4.176345 4.649615 1.694420 8.104811 4.679502 5.944804 4.242022 7.312294 5.500728 2.691372 5.219965 2.789689 5.247955 7.220954 5.576240 5.847701 6.098628 5.610391 7.219743 6.542833 5.516470 6.678392 6.464741 7.099807 7.975599 8.642438 7.917457 8.182583 9.617381 2.787588 5.062264 0.000000 4.606638 2.796113 3.192331 6.939260 4.257027 5.148175 0.968874 6.896592 4.388753 3.282280 3.723391 3.705607 3.427503 6.982205 3.476678 5.588964 6.071575 2.047946 5.380290 6.221991 3.118848 6.096701 6.956558 5.860243 6.193513 8.244947 5.784294 7.519988 7.950490 2.947631 5.480252 4.851641 0.000000 5.422662 4.027352 6.720170 6.376363 8.641903 3.440794 6.676457 0.968661 3.205270 8.012049 6.708684 7.431526 3.534603 4.801234 8.937916 8.874505 6.792272 5.407621 4.728890 1.971693 6.374888 1.512860 7.249242 8.343646 7.453527 7.429661 9.323903 9.499723 6.805216 5.072992 10.109013 7.035424 6.665920 0.000000 3.292193 6.300622 6.820003 2.622266 6.518543 2.764028 6.823146 6.236625 6.946356 8.459847 4.643056 6.119831 4.719395 0.961892 7.432016 5.660520 2.757297 7.589296 3.276046 3.352788 4.997239 6.439081 2.660945 4.849752 4.133436 2.568509 6.394131 5.208282 3.784949 6.465839 7.866014 7.058344 7.417774 5.279058 0.000000 1.577369 4.652921 4.133642 4.663444 4.926613 2.896666 5.022365 5.731744 5.437127 5.828945 3.799721 3.785623 3.765801 3.346700 6.053842 4.829639 3.071272 6.108291 4.291403 3.576943 4.259364 5.560570 3.254502 5.081565 5.274178 4.972964 6.500402 5.887398 6.156839 4.041437 6.076529 4.071314 5.727561 4.989217 3.026949 0.000000 4.112748 3.929082 3.122925 6.419021 2.788416 5.262513 0.975211 7.861202 5.626136 3.331948 2.744660 2.792888 4.015005 6.745475 1.910511 4.172166 5.216330 3.558086 5.303657 6.630666 2.396269 7.152354 6.076135 4.661704 5.390633 7.547338 4.504546 6.263764 7.589871 3.659409 4.050028 4.775713 1.581677 7.469382 7.073362 5.453999 0.000000 H8Mo6O22Pt(2-,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 0 0 0 1122.7048000000002 AuxInfo=1/1/N:2;3;4;5;6;24;7;8;11;17;14;9;10;12;13;15;16;18;19;20;25;26;27;28;29;30;31;32;1;36/CRV:;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;/rA:37nPtMoMoMoMoMoOOO1O1OOOO3O1OOO1OO1HHHMoOO1O1O1O1OO1O1HHHHH/rB:;;;;s1;;;s2;s3;s1;s3s5;s2s6;s4s6;s5;s5;s1;s2;s4s6;s6;s11;s8;s17;s16;s4s24;s4;s24;s24;s4;s2s3;s5;s3;s7;s8;s14;s1;s7;/rC:.0503,.1094,-1.1745;-3.0562,1.6993,1.1165;-3.2037,-1.4225,-.6593;3.4237,1.6223,.1764;-.1532,-3.2924,.1473;.3111,2.4857,-.2214;-2.2008,-1.1262,1.6806;-2.6842,5.5706,-.3423;-3.9294,3.1398,.7982;-4.3282,-2.4288,.1183;.5889,-.9761,.6893;-1.5161,-2.2665,-.7463;-1.2844,1.9885,.9192;2.2026,2.6427,-1.2154;-.4652,-3.3476,1.8383;1.5926,-3.0278,-.3395;2.202,-.2764,-1.1314;-3.4303,1.1435,2.7046;1.5438,2.2733,1.0757;-.2726,3.9808,-.8134;.2617,-.5155,1.4705;-3.195,4.8377,.0286;2.6878,-.3321,-1.9609;2.7958,-1.687,.6148;3.3225,.0782,1.2338;4.4626,1.256,-1.1381;2.813,-2.4737,2.12;4.1993,-2.1742,-.2102;4.3163,2.7434,1.082;-3.5407,.3941,-.1636;-.471,-4.8604,-.4361;-3.6785,-1.4082,-2.2858;-2.6998,-.7485,2.4201;-1.8341,5.1557,-.5506;2.3246,2.3,-2.1059;-.2941,.8419,-2.5284;-1.6479,-1.8574,2.0133;/R:/0/N:5,3,24,2,4,6,15,31,10,32,27,28,9,18,26,29,20,11,17,12,16,30,25,13,14,19,1;7;8/E:(7,8)(9,10)(11,12)(13,14)(15,16)(18,19);;/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,25.3;; 0.0806560 0.0647677 0.0423223 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. 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= 1129 1129 1129 1129 1129 MxSgAt= 37 MxSgA2= 37. 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 78. 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= 1129 1129 1129 1129 1129 MxSgAt= 37 MxSgA2= 37. 1 2.0094 -0.1064 -12.388 -4.420 -4.132 0.1863 0.6556 0.7317 0.1323 15.407 5.498 5.139 0.9820 -0.1008 -0.1597 -0.0986 0.7788 -0.6194 0.6786 0.508 0.5306 0.7279 -0.368 -0.5786 -0.0304 0.002 0.0284 1.061 -0.071 -0.991 0.379 -0.025 -0.353 0.354 -0.024 -0.33 2 Mo 95 0.4026 -0.214 0.89 -0.479 0.7793 0.404 0.78 0.589 -0.2113 -0.0061 -0.003 0.0091 0.212 0.106 -0.318 0.076 0.038 -0.113 0.071 0.035 -0.106 3 Mo 95 0.3057 0.8476 -0.4338 -0.0287 0.4636 0.8856 0.9517 -0.2582 0.166 -0.0069 -0.0027 0.0095 0.24 0.093 -0.333 0.086 0.033 -0.119 0.08 0.031 -0.111 4 Mo 95 -0.1273 0.3099 0.9422 0.9885 -0.0386 0.1463 0.0817 0.95 -0.3014 -0.0037 -0.0025 0.0061 0.128 0.086 -0.214 0.046 0.031 -0.076 0.043 0.029 -0.071 5 Mo 95 -0.4581 0.7639 -0.4546 0.7483 0.0554 -0.661 0.4798 0.6429 0.597 -0.2356 0.1082 0.1274 8.23 -3.779 -4.451 2.937 -1.349 -1.588 2.745 -1.261 -1.485 6 Mo 95 0.947 0.1514 0.2834 -0.2258 0.9411 0.2516 -0.2286 -0.3023 0.9254 -0.0021 -0.0013 0.0034 0.154 0.095 -0.249 0.055 0.034 -0.089 0.051 0.032 -0.083 7 O 17 0.3416 0.2389 0.909 0.8078 0.4197 -0.4139 -0.4804 0.8757 -0.0496 -0.0016 -3.0E-4 0.0019 0.113 0.021 -0.134 0.04 0.008 -0.048 0.038 0.007 -0.045 8 O 17 0.695 0.5165 0.5002 -0.6771 0.7042 0.2137 -0.2418 -0.4872 0.8392 -0.0365 -0.012 0.0485 2.641 0.871 -3.512 0.942 0.311 -1.253 0.881 0.291 -1.172 9 O 17 0.7439 0.0547 0.6661 0.4088 0.7512 -0.5183 -0.5287 0.6579 0.5364 -0.0142 -0.0079 0.0221 1.028 0.57 -1.597 0.367 0.203 -0.57 0.343 0.19 -0.533 10 O 17 0.0732 0.894 0.442 0.9662 0.0463 -0.2537 0.2473 -0.4456 0.8604 -0.0324 -0.0294 0.0618 2.347 2.124 -4.471 0.838 0.758 -1.595 0.783 0.708 -1.491 11 O 17 0.2636 -0.1269 0.9562 0.8453 -0.4472 -0.2924 0.4647 0.8854 -0.0106 -0.0205 -0.0127 0.0332 1.48 0.92 -2.4 0.528 0.328 -0.856 0.494 0.307 -0.8 12 O 17 -0.3313 0.9419 -0.0561 -0.5003 -0.1249 0.8568 0.8 0.3119 0.5126 -0.0306 0.0041 0.0264 2.214 -0.3 -1.914 0.79 -0.107 -0.683 0.738 -0.1 -0.638 13 O 17 0.8137 -0.4828 0.3236 -0.3267 0.0804 0.9417 0.4807 0.872 0.0923 -0.0397 -0.0242 0.0639 2.872 1.749 -4.621 1.025 0.624 -1.649 0.958 0.583 -1.541 14 O 17 0.543 0.5658 0.6205 0.8364 -0.4298 -0.3401 -0.0743 -0.7037 0.7066 -0.0024 -0.0017 0.004 0.172 0.121 -0.293 0.061 0.043 -0.104 0.057 0.04 -0.098 15 O 17 0.1889 0.2131 0.9586 0.9729 0.0919 -0.2121 -0.1333 0.9727 -0.19 -0.0058 -0.0034 0.0093 0.422 0.249 -0.671 0.151 0.089 -0.239 0.141 0.083 -0.224 16 O 17 -0.341 -0.0837 0.9363 0.2537 0.9509 0.1774 0.9052 -0.298 0.303 -0.3622 -0.3502 0.7124 26.209 25.342 -51.552 9.352 9.043 -18.395 8.743 8.453 -17.196 17 O 17 0.4162 0.8741 0.2504 -0.5877 0.0485 0.8076 0.6938 -0.4833 0.5339 -0.0428 -0.0246 0.0675 3.1 1.783 -4.882 1.106 0.636 -1.742 1.034 0.595 -1.629 18 O 17 -0.3254 0.9441 0.0535 0.7642 0.2293 0.6028 -0.5568 -0.237 0.7961 -0.1175 -0.0978 0.2153 8.504 7.074 -15.578 3.034 2.524 -5.559 2.837 2.36 -5.196 19 O 17 -0.284 -0.0353 0.9582 0.4225 0.8925 0.1581 0.8607 -0.4497 0.2386 -0.0839 0.0235 0.0603 6.07 -1.703 -4.367 2.166 -0.608 -1.558 2.025 -0.568 -1.457 20 O 17 0.939 0.3349 0.0778 -0.333 0.8295 0.4483 0.0856 -0.4469 0.8905 -0.0077 -0.0036 0.0113 -4.125 -1.929 6.054 -1.472 -0.688 2.16 -1.376 -0.643 2.02 21 H 1 0.1242 0.0527 0.9909 0.7904 0.5984 -0.1309 -0.5998 0.7995 0.0327 -0.0025 -0.0018 0.0043 -1.33 -0.974 2.304 -0.475 -0.348 0.822 -0.444 -0.325 0.769 22 H 1 0.3322 0.9395 0.0832 0.6918 -0.3027 0.6556 -0.6412 0.1603 0.7505 -0.0301 -0.0082 0.0383 -16.063 -4.395 20.459 -5.732 -1.568 7.3 -5.358 -1.466 6.824 23 H 1 0.5024 0.7183 0.4813 0.7552 -0.0935 -0.6488 -0.421 0.6895 -0.5894 -0.0048 -0.0029 0.0077 0.166 0.102 -0.268 0.059 0.036 -0.096 0.056 0.034 -0.089 24 Mo 95 0.5531 0.8084 -0.2015 0.681 -0.578 -0.4496 0.4799 -0.1115 0.8702 -0.013 -0.0038 0.0168 0.937 0.275 -1.212 0.335 0.098 -0.433 0.313 0.092 -0.404 25 O 17 -0.4384 0.6428 0.6282 0.818 0.5749 -0.0174 0.3724 -0.5062 0.7779 -0.0294 -0.0043 0.0337 2.128 0.312 -2.44 0.759 0.111 -0.871 0.71 0.104 -0.814 26 O 17 0.5576 0.702 0.443 -0.6443 0.7025 -0.3022 -0.5234 -0.1169 0.844 -0.012 -0.0071 0.0191 0.871 0.513 -1.384 0.311 0.183 -0.494 0.29 0.171 -0.462 27 O 17 0.288 0.6835 0.6707 0.9576 -0.2126 -0.1945 -0.0097 -0.6983 0.7157 -0.0081 -0.0053 0.0135 0.588 0.387 -0.974 0.21 0.138 -0.348 0.196 0.129 -0.325 28 O 17 -0.6155 0.6227 -0.4831 -0.471 0.2008 0.859 0.6319 0.7563 0.1697 -0.0029 -0.0013 0.0042 0.208 0.096 -0.304 0.074 0.034 -0.108 0.069 0.032 -0.101 29 O 17 0.2689 -0.5819 0.7675 0.2588 0.8112 0.5243 0.9278 -0.0576 -0.3687 -0.0197 -0.0152 0.0348 1.422 1.098 -2.521 0.508 0.392 -0.899 0.474 0.366 -0.841 30 O 17 -0.6515 0.2265 0.7241 0.4016 0.9127 0.0758 0.6437 -0.3401 0.6855 -0.0036 4.0E-4 0.0032 0.26 -0.032 -0.228 0.093 -0.012 -0.081 0.087 -0.011 -0.076 31 O 17 -0.3843 0.9227 -0.0304 -0.5163 -0.1875 0.8356 0.7653 0.3368 0.5485 -0.0035 -5.0E-4 0.004 0.251 0.04 -0.291 0.09 0.014 -0.104 0.084 0.013 -0.097 32 O 17 0.7768 0.1664 0.6073 -0.391 0.8835 0.258 -0.4937 -0.4378 0.7514 -0.0027 -0.0017 0.0044 -1.439 -0.907 2.346 -0.513 -0.324 0.837 -0.48 -0.303 0.783 33 H 1 0.7467 0.2215 -0.6272 0.5547 0.3131 0.7709 -0.3671 0.9235 -0.1109 -0.0034 -0.0027 0.0061 -1.814 -1.465 3.278 -0.647 -0.523 1.17 -0.605 -0.489 1.094 34 H 1 0.6607 -0.1931 0.7254 0.0181 0.9702 0.2418 0.7504 0.1466 -0.6445 -0.0089 -0.0059 0.0148 -4.757 -3.122 7.879 -1.697 -1.114 2.812 -1.587 -1.041 2.628 35 H 1 -0.2083 0.9161 0.3425 0.978 0.1999 0.0601 0.0134 -0.3475 0.9376 -0.0208 -0.0166 0.0375 -11.123 -8.874 19.996 -3.969 -3.166 7.135 -3.71 -2.96 6.67 36 H 1 -3.10637782e-01 -1.23837820e+00 -1.09381819e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 78 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 1 42 8 8 8 8 8 8 8 8 1 1 1 1 1 -0.000503505 -0.000266876 -0.000515453 0.000430116 -0.000175730 0.000615082 0.000027973 -0.000811956 0.002498786 0.002035850 -0.002319544 -0.000054634 -0.001867991 0.002737794 0.000814382 -0.000317119 -0.000147040 0.000563126 -0.000007347 -0.000311033 0.000026660 -0.000040152 0.000025785 0.000039153 -0.000147181 -0.000014087 -0.000185986 -0.000003630 -0.000036926 -0.000075658 0.000015824 0.000238929 0.000109197 0.000169701 -0.000004259 -0.002561745 0.000064035 0.000292016 -0.000725775 -0.000101656 -0.000137325 0.000231288 0.000094331 -0.000028798 -0.000009418 -0.000128961 0.000027914 0.000039345 -0.000216857 0.000133089 0.000259933 -0.000017665 -0.000120671 0.000086871 -0.000050155 -0.000080338 -0.000129354 0.000162108 -0.000114403 -0.000033130 -0.000013750 -0.000050475 -0.000012164 0.000027672 -0.000021444 0.000027124 0.000118238 -0.000012861 -0.000101508 0.000221484 -0.000259771 -0.000158310 -0.000003645 0.000065350 0.000028968 -0.000009643 -0.000004417 0.000024230 0.000001356 0.000000440 0.000119680 -0.000030469 -0.000007853 0.000011804 0.000062631 0.000000076 -0.000097814 -0.000177482 0.000677922 -0.000945691 -0.000012818 -0.000015342 0.000004289 0.000032781 0.000063029 -0.000001357 0.000086831 0.000316102 0.000064292 -0.000017213 0.000142740 -0.000070955 0.000107457 0.000081715 0.000000317 0.000110112 0.000166783 0.000207418 -0.000101261 -0.000028533 -0.000092992 0.002737794 0.000595272 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 2.0096 2.0099 2.0097 2.0094 2.0097 2.0095 2.0093 2.0094 2.0096 2.0096 2.0095 2.0095 2.0095 2.0096 2.0097 2.0097 2.0097 2.0097 2.0098 2.0097 2.0097 2.0097 2.0097 2.0098 2.0098 2.0098 2.0098 2.0098 2.0098 2.0098 2.0098 2.0098 2.0098 2.0098 2.0098 2.0098 2.0098 2.0098 2.0098 2.0098 2.0098 2.0098 2.0098 open 1 1 1 -2190.49632083976 -2190.49632108068 -0.000000240923 -2190.49632103662 0.000000044060 -2190.49632108096 -0.000000044334 -2190.49632108391 -0.000000002953 -2190.49632108490 -0.000000000991 -2190.49632108505 -0.000000000142 -2190.49632109 7 2.0098 1.835620370334e+03 -1.505691826002e+04 6.038253030718e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761207309 LenY= 14759855903 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. 2.0098 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) -0.1042 -12.136 -4.330 -4.048 0.1826 0.6739 0.7159 0.1279 14.891 5.314 4.967 0.9792 -0.0590 -0.1942 -0.1463 0.7752 -0.6145 0.6454 0.5456 0.5346 0.7497 -0.3184 -0.5801 -0.0298 0.0012 0.0286 1.04 -0.043 -0.998 0.371 -0.015 -0.356 0.347 -0.014 -0.333 2 Mo 95 0.338 -0.2035 0.9189 -0.5513 0.7485 0.3686 0.7628 0.6312 -0.1408 -0.0076 -0.0042 0.0117 0.264 0.145 -0.41 0.094 0.052 -0.146 0.088 0.048 -0.137 3 Mo 95 0.2464 0.8582 -0.4504 -0.0165 0.4684 0.8834 0.969 -0.2102 0.1295 -0.0069 -0.0026 0.0096 0.242 0.092 -0.334 0.086 0.033 -0.119 0.081 0.031 -0.111 4 Mo 95 -0.1841 0.2953 0.9375 0.9829 0.0522 0.1765 0.0032 0.954 -0.2998 -0.0037 -0.0024 0.0061 0.129 0.084 -0.212 0.046 0.03 -0.076 0.043 0.028 -0.071 5 Mo 95 -0.5192 0.7295 -0.4453 0.7241 0.0988 -0.6825 0.4539 0.6768 0.5796 -0.2366 0.1089 0.1277 8.264 -3.804 -4.46 2.949 -1.357 -1.592 2.757 -1.269 -1.488 6 Mo 95 0.9012 0.2706 0.3386 -0.3626 0.8986 0.2471 -0.2374 -0.3454 0.9079 -0.0035 -0.0021 0.0056 0.25 0.154 -0.404 0.089 0.055 -0.144 0.083 0.051 -0.135 7 O 17 0.363 0.2587 0.8952 0.7543 0.4824 -0.4453 -0.547 0.8369 -0.02 -0.0017 1.0E-4 0.0015 0.122 -0.01 -0.112 0.044 -0.004 -0.04 0.041 -0.003 -0.037 8 O 17 0.6582 0.5159 0.5483 0.7078 -0.6722 -0.2172 -0.2565 -0.5311 0.8076 -0.0385 -0.0135 0.052 2.783 0.978 -3.76 0.993 0.349 -1.342 0.928 0.326 -1.254 9 O 17 0.7768 0.2305 0.5861 0.0653 0.8961 -0.439 -0.6263 0.3793 0.6811 -0.0189 -0.0033 0.0223 1.371 0.239 -1.61 0.489 0.085 -0.575 0.457 0.08 -0.537 10 O 17 0.0851 0.9053 0.4162 0.9411 0.0642 -0.3321 0.3274 -0.4199 0.8465 -0.0317 -0.0286 0.0603 2.297 2.068 -4.365 0.82 0.738 -1.558 0.766 0.69 -1.456 11 O 17 0.2503 -0.1303 0.9594 0.8937 -0.3499 -0.2807 0.3722 0.9277 0.0288 -0.0225 -0.0156 0.0381 1.628 1.128 -2.756 0.581 0.403 -0.983 0.543 0.376 -0.919 12 O 17 -0.4265 0.8955 -0.1274 -0.5833 -0.1646 0.7954 0.6913 0.4135 0.5926 -0.0311 1.0E-4 0.0309 2.247 -0.009 -2.238 0.802 -0.003 -0.799 0.75 -0.003 -0.747 13 O 17 0.8509 -0.4318 0.2992 -0.2949 0.0786 0.9523 0.4347 0.8985 0.0604 -0.0398 -0.024 0.0638 2.88 1.738 -4.618 1.027 0.62 -1.648 0.961 0.58 -1.54 14 O 17 0.6845 0.5177 0.5132 0.7289 -0.4971 -0.4707 -0.0114 -0.6963 0.7177 -0.0022 -0.0016 0.0038 0.159 0.117 -0.276 0.057 0.042 -0.098 0.053 0.039 -0.092 15 O 17 0.2153 0.2595 0.9415 0.9579 0.1316 -0.2553 -0.1901 0.9567 -0.2202 -0.0055 -0.0034 0.0089 0.399 0.243 -0.642 0.142 0.087 -0.229 0.133 0.081 -0.214 16 O 17 -0.2989 -0.0925 0.9498 0.1978 0.9677 0.1565 0.9336 -0.2347 0.2709 -0.3616 -0.3505 0.7121 26.168 25.361 -51.529 9.337 9.05 -18.387 8.729 8.46 -17.188 17 O 17 0.3826 0.8723 0.3045 -0.5817 -0.0286 0.8129 0.7178 -0.4882 0.4964 -0.0392 -0.0223 0.0615 2.838 1.614 -4.451 1.013 0.576 -1.588 0.947 0.538 -1.485 18 O 17 -0.3774 0.9246 0.0513 0.7668 0.2809 0.5772 -0.5192 -0.2572 0.815 -0.1183 -0.1003 0.2186 8.563 7.257 -15.82 3.056 2.59 -5.645 2.856 2.421 -5.277 19 O 17 -0.2521 -0.045 0.9667 0.3914 0.9088 0.1443 0.885 -0.4147 0.2115 -0.0833 0.024 0.0593 6.027 -1.739 -4.288 2.151 -0.621 -1.53 2.01 -0.58 -1.43 20 O 17 0.9187 0.3933 0.0371 -0.3652 0.8097 0.4594 0.1506 -0.4356 0.8875 -0.0075 -0.0036 0.0111 -3.995 -1.947 5.942 -1.425 -0.695 2.12 -1.333 -0.649 1.982 21 H 1 0.1523 0.0883 0.9844 0.7571 0.6298 -0.1736 -0.6353 0.7717 0.029 -0.0025 -0.0018 0.0043 -1.344 -0.937 2.28 -0.479 -0.334 0.814 -0.448 -0.312 0.761 22 H 1 0.2737 0.959 0.0733 0.7352 -0.2577 0.627 -0.6202 0.1177 0.7756 -0.0299 -0.0082 0.0381 -15.956 -4.354 20.311 -5.694 -1.554 7.247 -5.322 -1.452 6.775 23 H 1 0.4703 0.7546 0.4576 0.7376 -0.0515 -0.6732 -0.4844 0.6542 -0.5808 -0.0047 -0.0028 0.0075 0.164 0.099 -0.264 0.059 0.035 -0.094 0.055 0.033 -0.088 24 Mo 95 0.4921 0.8412 -0.2242 0.6942 -0.5346 -0.4819 0.5253 -0.0815 0.847 -0.0127 -0.003 0.0158 0.921 0.219 -1.14 0.329 0.078 -0.407 0.307 0.073 -0.38 25 O 17 -0.4578 0.6201 0.6371 0.784 0.6195 -0.0396 0.4193 -0.4813 0.7698 -0.03 -0.004 0.034 2.169 0.292 -2.461 0.774 0.104 -0.878 0.724 0.097 -0.821 26 O 17 0.5089 0.7436 0.4337 0.7062 -0.6487 0.2836 -0.4922 -0.162 0.8553 -0.0118 -0.0071 0.0189 0.856 0.514 -1.369 0.305 0.183 -0.489 0.285 0.171 -0.457 27 O 17 0.2813 0.7147 0.6403 0.9568 -0.1579 -0.2441 0.0733 -0.6814 0.7283 -0.0081 -0.0056 0.0137 0.584 0.404 -0.988 0.208 0.144 -0.353 0.195 0.135 -0.33 28 O 17 0.6464 -0.549 0.5298 -0.5083 0.2081 0.8357 0.569 0.8095 0.1446 -0.0029 -0.0014 0.0042 0.207 0.098 -0.305 0.074 0.035 -0.109 0.069 0.033 -0.102 29 O 17 0.239 -0.5964 0.7663 0.0948 0.7997 0.5929 0.9664 0.069 -0.2477 -0.0229 -0.0163 0.0392 1.654 1.182 -2.835 0.59 0.422 -1.012 0.552 0.394 -0.946 30 O 17 -0.6591 0.1866 0.7285 0.2787 0.9604 0.0061 0.6985 -0.207 0.685 -0.0042 -4.0E-4 0.0046 0.307 0.026 -0.333 0.11 0.009 -0.119 0.103 0.009 -0.111 31 O 17 0.6803 0.6517 -0.3354 -0.6291 0.754 0.1889 0.376 0.0825 0.923 -0.0064 -1.0E-4 0.0066 0.465 0.01 -0.475 0.166 0.004 -0.17 0.155 0.003 -0.159 32 O 17 0.7861 0.1521 0.5991 -0.389 0.8749 0.2883 -0.4804 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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) 0 3-A -2190.4963211 2.009764 0. 2.000063 5.435E-9 5.464E-4 -21.7519634,-30.2203943,51.9723577,-9.8770296,9.0553127,-0.2210732 C01 [X(H8Mo6O22Pt1)] -0.3603919 1.2599456 0.9995015 0.000015244 -0.000003119 0.000010627 0.000008436 -0.000002428 -0.000009033 0.000010895 0.000003729 -0.000006877 0.002590910 -0.003146347 -0.000011050 -0.002576829 0.003143732 0.000008051 -0.000000206 -0.000000594 0.000008023 -0.000003382 -0.000005624 0.000013125 -0.000002532 0.000001788 0.000000635 -0.000009579 0.000005323 -0.000002471 -0.000000427 0.000000275 -0.000003706 0.000001319 -0.000000530 -0.000003291 -0.000007654 0.000001406 0.000004099 -0.000007471 0.000005738 -0.000007327 -0.000003078 -0.000002740 -0.000003079 0.000004291 -0.000009221 0.000007166 -0.000008494 0.000007455 0.000001005 0.000001273 0.000002873 -0.000009198 0.000002236 -0.000000241 0.000001254 -0.000002347 0.000000230 0.000000567 0.000000114 -0.000001204 -0.000003368 -0.000002356 0.000000471 -0.000001784 0.000002023 -0.000001861 0.000000514 -0.000004259 -0.000002474 0.000003103 0.000006538 -0.000017294 -0.000007601 -0.000000700 0.000005371 0.000000869 -0.000003683 -0.000000010 0.000001197 0.000002367 0.000000525 0.000005890 0.000000503 0.000001546 0.000001419 -0.000003257 -0.000001426 0.000003566 -0.000004471 -0.000000321 0.000006409 -0.000001776 0.000001582 0.000001896 0.000000512 0.000000881 0.000003928 0.000006415 0.000001522 -0.000004420 0.000000974 0.000001704 0.000000115 0.000000016 0.000000262 0.000001512 -0.000005049 -0.000000164 0.000001641 -0.000006516 0.000009183 -0.000013408 1122.7048000000002 AuxInfo=1/1/N:2;3;4;5;6;24;7;8;11;17;14;9;10;12;13;15;16;18;19;20;25;26;27;28;29;30;31;32;1;36/CRV:;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;/rA:37nPtMoMoMoMoMoOOO1O1OOOO3O1OOO1OO1HHHMoOO1O1O1O1OO1O1HHHHH/rB:;;;;s1;;;s2;s3;s1;s3s5;s2s6;s4s6;s5;s5;s1;s2;s4s6;s6;s11;s8;s17;s16;s4s24;s4;s24;s24;s4;s2s3;s5;s3;s7;s8;s14;s1;s7;/rC:.0647,-.1039,1.1646;-2.9413,-1.8873,-1.1182;-3.2764,1.2264,.6464;3.5227,-1.4149,-.1835;-.3451,3.2744,-.1694;.4682,-2.4636,.2199;-2.2587,.9828,-1.6931;-2.3348,-5.7236,.3543;-3.7255,-3.3768,-.794;-4.4602,2.1599,-.1339;.5355,1.0053,-.7035;-1.6429,2.1712,.729;-1.155,-2.068,-.9212;2.3663,-2.5022,1.213;-.6608,3.3045,-1.8603;1.4139,3.1178,.3171;2.189,.4112,1.1184;-3.3492,-1.3609,-2.708;1.6851,-2.1818,-1.0789;-.0236,-3.989,.8177;.2364,.5229,-1.4828;-2.8892,-5.0243,-.0188;2.671,.4992,1.9473;2.6954,1.8488,-.6333;3.3276,.1164,-1.2464;4.5382,-.9816,1.1288;2.6641,2.6295,-2.1415;4.0674,2.423,.1888;4.4809,-2.4833,-1.0857;-3.5031,-.6091,.1576;-.7568,4.8224,.4086;-3.7485,1.1893,2.2733;-2.7344,.5728,-2.4309;-1.5112,-5.2572,.5605;2.4679,-2.1495,2.1021;-.234,-.8509,2.5214;-1.7512,1.7448,-2.029;/R:/0/N:5,3,24,2,4,6,15,31,10,32,27,28,9,18,26,29,20,11,17,12,16,30,25,13,14,19,1;7;8/E:(7,8)(9,10)(11,12)(13,14)(15,16)(18,19);;/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,25.3;; Gaussian 16 GINC-O0394 RABBANI15 Checking optimization ES64L-G16RevA.03 105 C1[X(H8Mo6O22Pt)] UM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/def2TZVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1122.7048000000002 AuxInfo=1/1/N:2;3;4;5;6;24;7;8;11;17;14;9;10;12;13;15;16;18;19;20;25;26;27;28;29;30;31;32;1;36/CRV:;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;/rA:37nPtMoMoMoMoMoOOO1O1OOOO3O1OOO1OO1HHHMoOO1O1O1O1OO1O1HHHHH/rB:;;;;s1;;;s2;s3;s1;s3s5;s2s6;s4s6;s5;s5;s1;s2;s4s6;s6;s11;s8;s17;s16;s4s24;s4;s24;s24;s4;s2s3;s5;s3;s7;s8;s14;s1;s7;/rC:.0647,-.1039,1.1646;-2.9413,-1.8873,-1.1182;-3.2764,1.2264,.6464;3.5227,-1.4149,-.1835;-.3451,3.2744,-.1694;.4682,-2.4636,.2199;-2.2587,.9828,-1.6931;-2.3348,-5.7236,.3543;-3.7255,-3.3768,-.794;-4.4602,2.1599,-.1339;.5355,1.0053,-.7035;-1.6429,2.1712,.729;-1.155,-2.068,-.9212;2.3663,-2.5022,1.213;-.6608,3.3045,-1.8603;1.4139,3.1178,.3171;2.189,.4112,1.1184;-3.3492,-1.3609,-2.708;1.6851,-2.1818,-1.0789;-.0236,-3.989,.8177;.2364,.5229,-1.4828;-2.8892,-5.0243,-.0188;2.6711,.4992,1.9473;2.6954,1.8488,-.6333;3.3276,.1164,-1.2464;4.5382,-.9816,1.1288;2.6641,2.6295,-2.1415;4.0674,2.423,.1888;4.4809,-2.4833,-1.0857;-3.5031,-.6091,.1576;-.7568,4.8224,.4086;-3.7485,1.1893,2.2733;-2.7344,.5728,-2.4309;-1.5112,-5.2572,.5605;2.4679,-2.1495,2.1021;-.234,-.8509,2.5214;-1.7512,1.7448,-2.029;/R:/0/N:5,3,24,2,4,6,15,31,10,32,27,28,9,18,26,29,20,11,17,12,16,30,25,13,14,19,1;7;8/E:(7,8)(9,10)(11,12)(13,14)(15,16)(18,19);;/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,25.3;; Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 16 16 1 1 1 98 16 16 16 16 16 16 16 16 1 1 1 1 1 194.9648000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1176.2400000 206.6400000 206.6400000 206.6400000 206.6400000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 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 R39 R40 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 11 14 15 16 17 20 24 24 24 6 11 17 36 9 13 18 30 10 12 30 32 5 14 19 25 26 29 12 15 16 31 13 14 19 20 33 37 22 34 22 21 35 37 24 23 34 25 27 28 2.5736 2.2231 2.1864 1.5774 1.7143 1.8061 1.7237 1.8913 1.6976 1.8889 1.9129 1.6944 6.0786 2.1141 2.1833 1.8742 1.715 1.6952 1.9258 1.7204 1.8317 1.7029 2.0233 2.1425 1.8019 1.7107 0.9689 0.9752 0.9673 0.9687 2.0036 0.9641 0.9619 1.9105 2.0387 0.9629 1.9717 1.9433 1.6985 1.6994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 11 17 9 9 9 13 13 18 10 10 10 12 12 30 14 14 14 14 19 19 19 25 25 26 12 12 12 15 15 16 1 1 1 1 13 13 14 14 19 33 22 2 1 3 2 4 4 6 5 5 1 4 6 16 16 16 25 25 27 4 2 7 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 8 9 11 12 13 14 14 14 15 16 17 19 20 24 24 24 24 24 24 25 30 37 11 17 36 17 36 13 18 30 18 30 30 12 30 32 30 32 32 19 25 26 29 25 26 29 26 29 29 15 16 31 16 31 31 13 14 19 20 19 20 19 20 20 37 34 22 21 5 6 6 35 35 37 24 23 6 34 25 27 28 27 28 28 24 3 15 96.6496 93.205 84.9077 70.0539 108.2867 110.1731 109.3578 108.8897 111.4198 106.7317 110.2121 110.3701 109.1201 105.0177 126.4151 102.1161 101.0298 68.2758 137.5491 87.0382 109.6701 88.0978 154.2814 92.0706 106.8093 105.7816 103.4023 110.1718 118.3116 101.5053 116.0244 105.8657 102.6965 84.3749 89.1574 103.1263 130.1086 96.0095 98.0912 74.8503 94.3973 125.8391 108.8948 102.7846 126.6318 111.3376 148.0991 150.99 99.7378 111.3613 121.0227 100.2116 122.2146 119.3192 109.1304 138.1506 155.022 96.6739 94.1085 97.7968 101.0222 106.804 125.6844 141.7761 154.7563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 A70 A71 A72 A73 11 13 8 8 11 13 8 8 1 6 22 34 1 6 22 34 36 14 9 20 36 14 9 20 6 1 4 2 6 1 4 2 -1 -1 -1 -1 -2 -2 -2 -2 181.5573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5323 169.4092 168.2347 178.3686 190.8929 180.3885 179.4873 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 11 11 11 11 17 17 17 17 36 36 36 36 6 17 6 11 36 13 18 30 9 18 30 9 13 18 10 30 32 10 12 32 19 19 25 25 26 26 29 29 14 25 26 29 14 19 26 29 15 16 31 12 16 31 12 15 31 1 19 20 34 22 2 2 1 1 19 19 20 20 1 13 14 20 1 13 14 19 33 5 5 5 5 16 27 28 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 8 8 13 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 15 16 16 16 24 24 24 6 6 6 6 6 6 6 6 6 6 6 6 11 11 17 17 17 9 9 9 13 13 13 30 30 30 12 12 12 30 30 30 14 14 14 14 14 14 14 14 19 19 19 19 25 25 25 25 12 12 12 15 15 15 16 16 16 13 13 13 9 20 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 37 37 24 24 24 25 25 25 13 14 19 20 13 14 19 20 13 14 19 20 21 21 23 23 23 22 22 22 6 6 6 3 3 3 5 5 5 2 2 2 6 35 6 35 6 35 6 35 6 6 6 6 24 24 24 24 3 3 3 37 37 37 24 24 24 2 2 2 2 6 4 35 4 35 4 35 4 35 4 4 4 4 34 34 34 34 15 7 25 27 28 4 4 4 -66.7493 102.3577 28.1298 -162.6011 -137.0274 32.0797 -42.1482 127.1209 114.8821 -76.0109 -150.2388 19.0303 35.9494 126.9562 -109.73 154.3547 -24.0383 9.4541 132.2368 -107.2817 -62.3767 176.059 55.6965 -178.7648 62.3232 -58.811 -44.2176 90.8611 -155.4658 91.1187 -44.404 -158.5785 -18.7872 -147.7344 41.9704 -86.9769 153.8381 24.8909 -102.9834 128.0694 23.5452 -120.3498 6.3642 133.9206 49.1962 103.3934 -55.2978 -164.9918 -11.706 -148.4951 100.1329 -19.2273 118.644 -128.2121 92.4385 -41.9014 -156.8534 -75.4687 -178.1242 54.3129 9.2009 -18.5371 -147.5971 -29.3011 -81.7856 40.522 22.0585 144.3662 148.0427 -89.6496 63.1869 148.7904 -22.2947 -106.6956 94.432 4.9876 -172.9606 -98.4935 172.4274 6.52 -60.0465 65.0281 172.4993 -50.2989 -175.1696 75.9284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00068 0.00122 0.00135 0.00244 0.00278 0.00352 0.00372 0.00413 0.00646 0.00679 0.00759 0.00831 0.00897 0.00927 0.00988 0.01046 0.01078 0.01149 0.01329 0.01426 0.01577 0.01903 0.01966 0.02307 0.02632 0.02954 0.03006 0.03601 0.03742 0.03764 0.04163 0.04642 0.04689 0.04971 0.05424 0.05698 0.05768 0.06118 0.06525 0.07063 0.07139 0.07445 0.07808 0.08136 0.08615 0.09009 0.09613 0.09764 0.09895 0.10312 0.10372 0.10786 0.10985 0.11557 0.11646 0.12461 0.13208 0.13768 0.14462 0.14522 0.15055 0.15899 0.16275 0.17173 0.17654 0.17709 0.18549 0.18785 0.18966 0.19611 0.20070 0.21556 0.23100 0.24907 0.25906 0.27594 0.28921 0.29896 0.32575 0.39944 0.40819 0.43072 0.43586 0.44390 0.45094 0.45667 0.47065 0.48451 0.49507 0.50449 0.50753 0.51167 0.51338 0.51714 0.52048 0.52483 0.52832 0.53832 0.63438 0.84702 1.28544 1.67354 1.77948 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 77.98 degrees. 1 2 1 0.00050115 0.00000058 0.00000000 0.00000041 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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6.533286 0.000000 2.787382 6.825718 6.131341 2.988228 4.612981 4.076048 6.147292 8.143707 7.965790 7.612099 3.441433 4.784366 5.427526 3.104871 5.785237 3.330980 0.962936 7.834248 4.161452 5.355501 4.206383 8.080299 0.000000 3.737165 6.779756 6.139027 3.396761 3.390053 4.927916 5.139690 9.144399 8.280104 7.179740 2.319792 4.558626 5.500005 4.737885 3.858603 2.038663 2.321932 7.151478 4.179048 6.601416 2.919969 8.877189 2.912341 0.000000 4.063010 6.582540 6.958985 1.874151 4.962032 4.120924 5.670714 8.290439 7.883725 8.127912 2.980018 5.729778 4.997152 3.718753 5.142777 3.887826 2.641069 6.992750 2.829760 5.687340 3.126775 8.159801 3.282868 1.943331 0.000000 4.558939 7.862034 8.134857 1.715006 6.606498 4.425699 7.617090 8.386012 8.816056 9.614287 4.829761 6.950264 6.147843 2.652575 7.371234 5.217822 2.731067 8.779306 3.801952 5.472802 5.252575 8.533878 2.519710 3.809466 2.883173 0.000000 5.015889 7.271104 6.710512 4.574677 3.655192 6.028049 5.210292 10.049568 8.872346 7.416633 3.039204 5.196193 6.175917 6.137989 3.404391 2.801081 3.971530 7.239107 5.023546 7.732157 3.281099 9.691536 4.610486 1.698539 2.749028 5.219881 0.000000 4.833111 8.331096 7.454673 3.894133 4.508106 6.069000 6.755366 10.362563 9.763793 8.537699 3.908940 5.741303 6.976722 5.310303 5.227954 2.745983 2.905059 8.815590 5.337224 7.631883 4.591372 10.193079 2.956874 1.699367 2.815522 3.563215 2.727968 0.000000 5.498047 7.446150 8.771419 1.695173 7.568434 4.219791 7.602943 7.682989 8.260075 10.119697 5.280367 7.903079 5.653636 3.123438 7.780433 6.538095 4.299883 8.074788 2.812083 5.116781 5.216386 7.868556 4.622784 4.707343 2.848536 2.676297 5.527721 5.085914 0.000000 3.741476 1.891291 1.912938 7.080122 5.016194 4.383471 2.740050 5.249965 2.935134 2.944220 4.433810 3.393670 2.967464 6.256845 5.240882 6.171869 5.862157 2.966587 5.560537 4.895604 4.237497 4.461144 6.523187 6.714815 7.011171 8.108337 7.335506 8.155181 8.294794 0.000000 5.051282 7.219613 4.397303 7.587429 1.702913 7.390676 4.627753 10.663609 8.802624 4.593256 4.180615 2.813683 7.028894 8.003170 2.731589 2.761527 5.351681 7.393749 7.565337 8.851392 4.801025 10.084022 5.727861 4.674024 6.447359 7.889420 4.797398 5.392470 9.112652 6.091527 0.000000 4.176345 4.649615 1.694420 8.104811 4.679502 5.944804 4.242022 7.312294 5.500728 2.691372 5.219965 2.789689 5.247955 7.220954 5.576240 5.847701 6.098628 5.610391 7.219743 6.542833 5.516470 6.678392 6.464741 7.099807 7.975599 8.642438 7.917457 8.182583 9.617381 2.787588 5.062264 0.000000 4.606638 2.796113 3.192331 6.939260 4.257027 5.148175 0.968874 6.896592 4.388753 3.282280 3.723391 3.705607 3.427503 6.982205 3.476678 5.588964 6.071575 2.047946 5.380290 6.221991 3.118848 6.096701 6.956558 5.860243 6.193513 8.244947 5.784294 7.519988 7.950490 2.947631 5.480252 4.851641 0.000000 5.422662 4.027352 6.720170 6.376363 8.641903 3.440794 6.676457 0.968661 3.205270 8.012049 6.708684 7.431526 3.534603 4.801234 8.937916 8.874505 6.792272 5.407621 4.728890 1.971693 6.374888 1.512860 7.249242 8.343646 7.453527 7.429661 9.323903 9.499723 6.805216 5.072992 10.109013 7.035424 6.665920 0.000000 3.292193 6.300622 6.820003 2.622266 6.518543 2.764028 6.823146 6.236625 6.946356 8.459847 4.643056 6.119831 4.719395 0.961892 7.432016 5.660520 2.757297 7.589296 3.276046 3.352788 4.997239 6.439081 2.660945 4.849752 4.133436 2.568509 6.394131 5.208282 3.784949 6.465839 7.866014 7.058344 7.417774 5.279058 0.000000 1.577369 4.652921 4.133642 4.663444 4.926613 2.896666 5.022365 5.731744 5.437127 5.828945 3.799721 3.785623 3.765801 3.346700 6.053842 4.829639 3.071272 6.108291 4.291403 3.576943 4.259364 5.560570 3.254502 5.081565 5.274178 4.972964 6.500402 5.887398 6.156839 4.041437 6.076529 4.071314 5.727561 4.989217 3.026949 0.000000 4.112748 3.929082 3.122925 6.419021 2.788416 5.262513 0.975211 7.861202 5.626136 3.331948 2.744660 2.792888 4.015005 6.745475 1.910511 4.172166 5.216330 3.558086 5.303657 6.630666 2.396269 7.152354 6.076135 4.661704 5.390633 7.547338 4.504546 6.263764 7.589871 3.659409 4.050028 4.775713 1.581677 7.469382 7.073362 5.453999 0.000000 H8Mo6O22Pt(2-,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 0 0 0 1122.7048000000002 AuxInfo=1/1/N:2;3;4;5;6;24;7;8;11;17;14;9;10;12;13;15;16;18;19;20;25;26;27;28;29;30;31;32;1;36/CRV:;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;/rA:37nPtMoMoMoMoMoOOO1O1OOOO3O1OOO1OO1HHHMoOO1O1O1O1OO1O1HHHHH/rB:;;;;s1;;;s2;s3;s1;s3s5;s2s6;s4s6;s5;s5;s1;s2;s4s6;s6;s11;s8;s17;s16;s4s24;s4;s24;s24;s4;s2s3;s5;s3;s7;s8;s14;s1;s7;/rC:.0503,.1094,-1.1745;-3.0562,1.6993,1.1165;-3.2037,-1.4225,-.6593;3.4237,1.6223,.1764;-.1532,-3.2924,.1473;.3111,2.4857,-.2214;-2.2008,-1.1262,1.6806;-2.6842,5.5706,-.3423;-3.9294,3.1398,.7982;-4.3282,-2.4288,.1183;.5889,-.9761,.6893;-1.5161,-2.2665,-.7463;-1.2844,1.9885,.9192;2.2026,2.6427,-1.2154;-.4652,-3.3476,1.8383;1.5926,-3.0278,-.3395;2.202,-.2764,-1.1314;-3.4303,1.1435,2.7046;1.5438,2.2733,1.0757;-.2726,3.9808,-.8134;.2617,-.5155,1.4705;-3.195,4.8377,.0286;2.6878,-.3321,-1.9609;2.7958,-1.687,.6148;3.3225,.0782,1.2338;4.4626,1.256,-1.1381;2.813,-2.4737,2.12;4.1993,-2.1742,-.2102;4.3163,2.7434,1.082;-3.5407,.3941,-.1636;-.471,-4.8604,-.4361;-3.6785,-1.4082,-2.2858;-2.6998,-.7485,2.4201;-1.8341,5.1557,-.5506;2.3246,2.3,-2.1059;-.2941,.8419,-2.5284;-1.6479,-1.8574,2.0133;/R:/0/N:5,3,24,2,4,6,15,31,10,32,27,28,9,18,26,29,20,11,17,12,16,30,25,13,14,19,1;7;8/E:(7,8)(9,10)(11,12)(13,14)(15,16)(18,19);;/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,25.3;; 0.0806560 0.0647677 0.0423223 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 78. 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= 1129 1129 1129 1129 1129 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -2190.49632108507 -2190.49632109 1 2.0098 1.835620323420e+03 -1.505691814036e+04 6.038252957970e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761207309 LenY= 14759855903 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. 2.0098 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 11300 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.49D-13 1.00D-09 XBig12= 2.91D+03 2.41D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.49D-13 1.00D-09 XBig12= 2.32D+03 4.89D+00. 111 vectors produced by pass 2 Test12= 2.49D-13 1.00D-09 XBig12= 3.99D+01 3.60D-01. 111 vectors produced by pass 3 Test12= 2.49D-13 1.00D-09 XBig12= 1.37D+00 6.91D-02. 111 vectors produced by pass 4 Test12= 2.49D-13 1.00D-09 XBig12= 2.73D-02 1.10D-02. 111 vectors produced by pass 5 Test12= 2.49D-13 1.00D-09 XBig12= 4.43D-04 8.87D-04. 111 vectors produced by pass 6 Test12= 2.49D-13 1.00D-09 XBig12= 5.40D-06 9.35D-05. 95 vectors produced by pass 7 Test12= 2.49D-13 1.00D-09 XBig12= 3.95D-08 8.20D-06. 37 vectors produced by pass 8 Test12= 2.49D-13 1.00D-09 XBig12= 2.87D-10 6.22D-07. 8 vectors produced by pass 9 Test12= 2.49D-13 1.00D-09 XBig12= 2.73D-12 6.11D-08. 3 vectors produced by pass 10 Test12= 2.49D-13 1.00D-09 XBig12= 7.24D-14 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 920 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 457.744 7.448 410.491 -9.637 -3.181 286.713 973.239 32.765 929.214 -62.040 -10.335 856.543 -0.1042 -12.136 -4.330 -4.048 0.1826 0.6739 0.7159 0.1279 14.891 5.313 4.967 0.9792 -0.0590 -0.1942 -0.1463 0.7752 -0.6145 0.6454 0.5456 0.5346 0.7497 -0.3184 -0.5801 -0.0298 0.0012 0.0286 1.04 -0.043 -0.998 0.371 -0.015 -0.356 0.347 -0.014 -0.333 2 Mo 95 0.338 -0.2035 0.9189 -0.5513 0.7485 0.3686 0.7628 0.6312 -0.1408 -0.0076 -0.0042 0.0117 0.264 0.145 -0.41 0.094 0.052 -0.146 0.088 0.048 -0.137 3 Mo 95 0.2464 0.8582 -0.4504 -0.0165 0.4684 0.8834 0.969 -0.2102 0.1295 -0.0069 -0.0026 0.0096 0.242 0.092 -0.334 0.086 0.033 -0.119 0.081 0.031 -0.111 4 Mo 95 -0.1841 0.2953 0.9375 0.9829 0.0522 0.1765 0.0032 0.954 -0.2998 -0.0037 -0.0024 0.0061 0.129 0.084 -0.212 0.046 0.03 -0.076 0.043 0.028 -0.071 5 Mo 95 -0.5192 0.7295 -0.4453 0.7241 0.0988 -0.6825 0.4539 0.6768 0.5796 -0.2366 0.1089 0.1277 8.264 -3.804 -4.46 2.949 -1.357 -1.592 2.757 -1.269 -1.488 6 Mo 95 0.9012 0.2705 0.3386 -0.3626 0.8986 0.2471 -0.2374 -0.3454 0.9079 -0.0035 -0.0021 0.0056 0.25 0.154 -0.404 0.089 0.055 -0.144 0.083 0.051 -0.135 7 O 17 0.363 0.2587 0.8952 0.7543 0.4824 -0.4453 -0.547 0.8369 -0.02 -0.0017 1.0E-4 0.0015 0.122 -0.01 -0.112 0.044 -0.004 -0.04 0.041 -0.003 -0.037 8 O 17 0.6582 0.5159 0.5483 0.7078 -0.6722 -0.2172 -0.2565 -0.5311 0.8076 -0.0385 -0.0135 0.052 2.783 0.978 -3.76 0.993 0.349 -1.342 0.928 0.326 -1.254 9 O 17 0.7768 0.2305 0.5861 0.0653 0.8961 -0.439 -0.6263 0.3793 0.6811 -0.0189 -0.0033 0.0223 1.371 0.239 -1.61 0.489 0.085 -0.575 0.457 0.08 -0.537 10 O 17 0.0851 0.9053 0.4162 0.9411 0.0642 -0.3321 0.3274 -0.4199 0.8465 -0.0317 -0.0286 0.0603 2.297 2.068 -4.365 0.82 0.738 -1.558 0.766 0.69 -1.456 11 O 17 0.2503 -0.1302 0.9594 0.8937 -0.3499 -0.2807 0.3722 0.9277 0.0288 -0.0225 -0.0156 0.0381 1.628 1.128 -2.756 0.581 0.403 -0.983 0.543 0.376 -0.919 12 O 17 -0.4265 0.8955 -0.1274 -0.5833 -0.1646 0.7954 0.6913 0.4135 0.5926 -0.0311 1.0E-4 0.0309 2.247 -0.009 -2.238 0.802 -0.003 -0.799 0.75 -0.003 -0.747 13 O 17 0.8509 -0.4318 0.2992 -0.2949 0.0786 0.9523 0.4347 0.8985 0.0604 -0.0398 -0.024 0.0638 2.88 1.738 -4.618 1.027 0.62 -1.648 0.961 0.58 -1.54 14 O 17 0.6845 0.5177 0.5132 0.7289 -0.4971 -0.4707 -0.0114 -0.6963 0.7177 -0.0022 -0.0016 0.0038 0.159 0.117 -0.276 0.057 0.042 -0.098 0.053 0.039 -0.092 15 O 17 0.2153 0.2595 0.9415 0.9579 0.1316 -0.2553 -0.1901 0.9567 -0.2202 -0.0055 -0.0034 0.0089 0.399 0.243 -0.642 0.142 0.087 -0.229 0.133 0.081 -0.214 16 O 17 -0.2989 -0.0925 0.9498 0.1978 0.9677 0.1565 0.9336 -0.2347 0.2709 -0.3616 -0.3505 0.7121 26.168 25.362 -51.529 9.337 9.05 -18.387 8.729 8.46 -17.188 17 O 17 0.3827 0.8723 0.3045 -0.5817 -0.0286 0.8129 0.7178 -0.4882 0.4964 -0.0392 -0.0223 0.0615 2.838 1.614 -4.451 1.013 0.576 -1.588 0.947 0.538 -1.485 18 O 17 -0.3774 0.9246 0.0513 0.7668 0.2809 0.5772 -0.5192 -0.2572 0.815 -0.1183 -0.1003 0.2186 8.563 7.257 -15.82 3.056 2.59 -5.645 2.856 2.421 -5.277 19 O 17 -0.2521 -0.045 0.9667 0.3914 0.9088 0.1443 0.885 -0.4147 0.2115 -0.0833 0.024 0.0593 6.027 -1.739 -4.288 2.151 -0.621 -1.53 2.01 -0.58 -1.43 20 O 17 0.9187 0.3933 0.0371 -0.3652 0.8097 0.4594 0.1506 -0.4356 0.8875 -0.0075 -0.0036 0.0111 -3.995 -1.947 5.942 -1.425 -0.695 2.12 -1.333 -0.649 1.982 21 H 1 0.1523 0.0883 0.9844 0.7571 0.6298 -0.1736 -0.6353 0.7717 0.029 -0.0025 -0.0018 0.0043 -1.344 -0.937 2.28 -0.479 -0.334 0.814 -0.448 -0.312 0.761 22 H 1 0.2737 0.959 0.0733 0.7352 -0.2577 0.627 -0.6202 0.1177 0.7756 -0.0299 -0.0082 0.0381 -15.956 -4.354 20.311 -5.694 -1.554 7.247 -5.322 -1.452 6.775 23 H 1 0.4703 0.7546 0.4576 0.7376 -0.0515 -0.6732 -0.4844 0.6542 -0.5808 -0.0047 -0.0028 0.0075 0.164 0.099 -0.264 0.059 0.035 -0.094 0.055 0.033 -0.088 24 Mo 95 0.4921 0.8412 -0.2242 0.6942 -0.5346 -0.4819 0.5253 -0.0815 0.847 -0.0127 -0.003 0.0158 0.921 0.219 -1.14 0.329 0.078 -0.407 0.307 0.073 -0.38 25 O 17 -0.4578 0.6201 0.6371 0.784 0.6195 -0.0396 0.4193 -0.4813 0.7698 -0.03 -0.004 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0.740974 20 0.204215e+01 0.310087 0.714002 21 0.199580e+01 0.300117 0.691045 22 0.196056e+01 0.292381 0.673232 23 0.189824e+01 0.278350 0.640925 24 0.181651e+01 0.259238 0.596918 25 0.178627e+01 0.251947 0.580130 26 0.173062e+01 0.238201 0.548477 27 0.171872e+01 0.235205 0.541578 28 0.166455e+01 0.221297 0.509554 29 0.165338e+01 0.218371 0.502819 30 0.162971e+01 0.212109 0.488400 31 0.161000e+01 0.206825 0.476231 32 0.159004e+01 0.201407 0.463756 33 0.157861e+01 0.198276 0.456547 34 0.154924e+01 0.190119 0.437765 35 0.153071e+01 0.184894 0.425734 36 0.150028e+01 0.176171 0.405650 37 0.149181e+01 0.173714 0.399991 38 0.144593e+01 0.160147 0.368752 39 0.141419e+01 0.150508 0.346559 40 0.139527e+01 0.144660 0.333091 41 0.139017e+01 0.143068 0.329426 42 0.133102e+01 0.124183 0.285942 43 0.129593e+01 0.112582 0.259229 44 0.129105e+01 0.110944 0.255458 45 0.127790e+01 0.106499 0.245222 46 0.126935e+01 0.103583 0.238508 47 0.126807e+01 0.103142 0.237493 48 0.125078e+01 0.097179 0.223763 49 0.124683e+01 0.095806 0.220602 50 0.123076e+01 0.090174 0.207632 51 0.122910e+01 0.089588 0.206283 52 0.122445e+01 0.087939 0.202488 53 0.121145e+01 0.083305 0.191818 54 0.120565e+01 0.081221 0.187018 55 0.120256e+01 0.080105 0.184449 56 0.118957e+01 0.075391 0.173594 57 0.117871e+01 0.071409 0.164424 58 0.115724e+01 0.063422 0.146034 59 0.114577e+01 0.059099 0.136079 60 0.114062e+01 0.057140 0.131569 61 0.113902e+01 0.056533 0.130172 62 0.113363e+01 0.054473 0.125428 63 0.112846e+01 0.052486 0.120853 64 0.112679e+01 0.051844 0.119376 65 0.111610e+01 0.047704 0.109843 66 0.111394e+01 0.046862 0.107905 67 0.110279e+01 0.042494 0.097847 68 0.109552e+01 0.039621 0.091230 69 0.108205e+01 0.034247 0.078857 70 0.107345e+01 0.030783 0.070880 71 0.105807e+01 0.024516 0.056450 0.300000e+01 0.477121 1.098612 0.151758e+10 9.181152 21.140383 0.583695e+08 7.766186 17.882303 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7225 -3.2428 -2.5516 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 3-A -2190.4963211 2.009764 0. 2.000063 9.828E-9 5.463E-4 0.1593851 0.2006548 -21.7516862,-30.2203222,51.9720083,-9.8769536,9.0555799,-0.2213842 C01 [X(H8Mo6O22Pt1)] -0.360365 1.2599549 0.9994595 0.4884097 0.2881014 -0.0767338 0.1555295 -0.175173 -0.5078241 -0.1048224 -0.6052731 0.361854 2.259435 0.319993 0.2568509 0.0083591 2.6809028 0.0284572 -0.0675989 0.5143283 2.005623 3.1597667 0.1646295 -0.2465225 -0.1653135 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