Gaussian 16 GINC-C0075 RABBANI15 Checking optimization ES64L-G16RevC.02 4-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 140 141 980 (5D, 7F) def2TZVP 90 90 C1[X(CH3Mo6O21Pt)] C1[X(CH3Mo6O21Pt)] UM06L def2TZVP FOpt #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1118.7161000000003 -2 2 AuxInfo=1/1/N:31,32;2;3;4;5;21;6;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.1,2.1;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;/rA:32nPtMoMoMoMoMoOO1O1O3OOOOO3O1O1O1HHMoOO1O1O1O1OO1O1HC2O1/rB:;;;;s1;s6;s2;s3;s1s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s13s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;/rC:-.365,-1.532,.585;4.649,.506,.259;1.708,2.26,-.321;-2.461,.879,2.024;-1.257,.741,-1.868;2.258,-1.838,-.16;2.337,-.059,.895;6.158,.716,-.5;1.149,2.485,1.286;-.464,.2,1.789;.645,1.05,-1.193;4.085,-1.179,-.377;-2.07,1.217,-.254;-2.722,-.539,-1.92;-2.529,-1.122,.931;4.963,.575,1.932;2.465,-3.346,.587;1.765,-2.047,-1.808;.069,.984,1.557;-3.037,-1.793,1.396;-4.032,.073,-.6;-4.151,.901,1.189;-2.775,.134,3.526;-4.953,1.18,-1.51;-5.013,-1.318,-.423;-2.055,2.488,2.397;3.609,1.94,-.398;-1.515,1.945,-3.011;1.544,3.75,-1.122;1.821,.041,1.702;-.43,-3.088,-.329;-.563,-4.075,-.907;/R:/0/N:31,3,2,5,6,21,4,32,9,29,8,16,28,7,17,18,24,25,23,26,27,11,12,13,14,22,10,15,1/E:(9,10)(11,12)(15,16)(17,18)(19,20)(24,25)(27,28)/CRV:1.2,8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,17.1,18.1,19.1,20.1,27.3,28.3 g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.4004921/Gau-3279456.inp" -scrdir="/tmp/slurmtmp.4004921/" nprocshared=28 mem=110gb chk=01.chk #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=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 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 32 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 1 1 98 16 16 16 16 16 16 16 16 1 12 16 194.9648000 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 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 12.0000000 15.9949146 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 31 6 10 15 31 8 12 16 27 9 11 27 29 10 22 23 26 11 13 14 28 7 12 17 18 30 19 21 20 22 24 25 32 2.7439 2.1117 2.2295 1.8058 1.7021 1.8873 1.7036 1.8893 1.7163 1.8315 1.9293 1.6996 2.1223 1.8852 1.7058 1.7008 2.0417 1.8688 1.9461 1.6801 2.0698 1.9543 1.6956 1.7328 0.9631 0.976 1.9578 0.9615 1.9749 1.7035 1.7113 1.1515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 15 8 8 8 12 12 16 9 9 9 11 11 27 10 10 10 22 22 23 11 11 11 13 13 14 1 1 1 1 7 7 7 12 12 17 6 1 1 4 3 2 5 1 14 14 14 22 22 24 4 2 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 10 10 11 12 14 15 21 21 21 21 21 21 22 27 10 31 15 31 12 16 27 16 27 27 11 27 29 27 29 29 22 23 26 23 26 26 13 14 28 14 28 28 7 12 17 18 12 17 18 17 18 18 30 4 19 19 5 6 21 20 22 24 25 24 25 25 21 3 106.9234 78.5147 73.4519 101.6583 102.9921 105.6346 103.845 114.9723 113.3259 114.3437 110.0823 112.3367 107.1531 116.3149 107.3852 102.8078 142.9612 97.5262 95.8734 103.3027 107.4631 105.308 94.6569 144.0605 105.0413 82.1325 109.7687 109.7289 78.594 152.4025 95.5245 89.9828 74.4004 122.3578 126.8189 103.5734 101.5981 110.2711 119.7294 111.6942 119.849 106.4504 142.9448 122.8895 106.2652 117.3563 141.4559 101.8138 101.4911 100.3047 102.2719 105.8749 110.0187 130.8741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 A57 A58 A59 A60 6 10 1 6 10 1 1 1 31 1 1 31 15 31 32 15 31 32 31 15 14 31 15 14 -1 -1 -1 -2 -2 -2 180.173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1103 177.0035 188.063 184.3495 183.6453 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 10 10 10 10 31 31 31 31 6 6 15 15 10 31 8 16 27 8 12 16 9 27 29 9 11 29 22 22 23 23 26 26 10 23 26 13 14 28 11 13 28 1 12 17 18 1 7 17 18 5 5 5 14 24 25 1 1 1 1 1 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 21 21 21 6 6 6 6 6 6 6 6 10 10 10 10 15 15 12 12 12 27 27 27 11 11 11 27 27 27 10 10 10 10 10 10 22 22 22 11 11 11 14 14 14 7 7 7 7 12 12 12 12 21 21 21 22 22 22 7 12 17 18 7 12 17 18 4 19 4 19 20 20 6 6 6 3 3 3 5 5 5 2 2 2 1 19 1 19 1 19 21 21 21 3 3 3 21 21 21 30 30 30 30 2 2 2 2 22 24 25 4 4 4 -3.3298 -15.3383 118.6097 -131.0222 -179.7373 168.2543 -57.7978 52.5703 164.7525 39.3245 -7.0061 -132.434 -118.233 57.4174 -167.178 78.4564 -55.6516 166.6278 55.6242 -78.7799 64.005 -166.7794 -52.3236 65.0064 -63.1159 179.8658 -27.5979 104.9329 96.485 -130.9842 -157.1774 -24.6465 -4.2686 -126.7324 122.2426 -49.2855 -132.2996 62.6321 102.9582 15.88 -92.3706 39.8813 -145.8619 -49.4565 121.1727 6.3421 -5.8826 -126.163 119.4186 -37.6419 86.1258 -164.7453 -12.0346 -136.2398 114.8508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1132 A 980 A 1629 1132 4824.6658069998 32 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 50 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00312 0.00532 0.00626 0.00719 0.00951 0.01006 0.01196 0.02002 0.02188 0.02740 0.03456 0.04147 0.04541 0.05262 0.06099 0.06743 0.07459 0.07909 0.08527 0.09137 0.09313 0.10091 0.10401 0.10628 0.11008 0.11292 0.12448 0.12778 0.13059 0.13242 0.13601 0.14189 0.14665 0.15045 0.15200 0.15545 0.15953 0.16921 0.17664 0.17924 0.18653 0.18706 0.18979 0.19455 0.19858 0.21033 0.21396 0.21827 0.21949 0.22796 0.22991 0.23104 0.23421 0.23503 0.24430 0.24857 0.25009 0.26122 0.26421 0.26580 0.28363 0.29508 0.30233 0.32749 0.35005 0.35526 0.38212 0.42984 0.44135 0.44612 0.45275 0.45514 0.45758 0.46268 0.46684 0.47472 0.49127 0.51456 0.52926 0.55113 0.55371 0.56330 0.70149 0.88915 1.32414 1.41771 1.78080 2.30060 7.58042 -1.09297259e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 5.24587 3.97800 4.50182 3.41185 3.22124 3.48838 3.22598 3.60781 3.26876 3.42896 3.60637 3.20445 3.92306 3.60378 3.21766 3.21378 4.15907 3.45121 3.51801 3.19609 3.76724 3.81051 3.16187 3.73660 1.81969 1.84377 3.79736 1.81885 3.68140 3.21166 3.22533 2.17741 1.91136 1.34340 1.20756 1.89692 1.85131 1.84615 1.84742 2.00005 1.91748 1.98798 1.93031 1.97340 1.88010 1.91865 1.91985 1.83872 2.48605 1.76498 1.64249 1.79501 1.86136 1.84262 1.40662 2.68605 1.74764 1.51563 1.88268 1.84110 1.61348 2.72764 1.77436 1.39493 1.36785 1.93194 2.44844 1.78090 1.62585 1.90278 2.07917 2.02236 2.09278 1.99982 2.72238 2.15783 1.83922 2.14643 2.47911 1.72233 1.79101 1.74475 1.81173 1.84067 1.92811 2.17475 3.24032 3.10448 3.13376 3.82032 3.28255 3.26881 0.64173 -0.51281 2.59147 -1.81484 -2.41801 2.71063 -0.46828 1.40860 2.21068 -0.30821 -0.22745 -2.74635 -1.99344 1.00720 -3.03662 1.21677 -1.04745 2.32551 0.33384 -1.93687 1.56851 -2.52328 -0.50618 1.72949 -0.43711 -2.50491 -0.39016 2.16192 1.85890 -1.87220 -2.56087 -0.00878 0.01898 -2.22211 2.12670 -0.58383 -1.67076 1.27738 1.26051 0.19583 -1.68342 0.24282 2.99938 -1.56254 1.58908 1.16322 -0.03923 -1.94100 2.41861 -0.52212 1.54980 -2.84681 -0.35114 -2.41629 1.96833 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00011 -0.00009 -0.00012 0.00001 -0.00000 0.00011 0.00003 -0.00013 -0.00002 -0.00008 0.00009 -0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00012 -0.00005 -0.00002 0.00002 -0.00003 -0.00004 0.00000 -0.00014 0.00001 -0.00001 -0.00010 0.00000 0.00007 0.00000 -0.00001 -0.00000 0.00001 0.00005 -0.00002 0.00005 -0.00005 0.00001 0.00001 0.00001 -0.00004 0.00004 0.00001 0.00012 -0.00008 0.00007 -0.00004 -0.00011 0.00004 -0.00009 0.00002 -0.00001 0.00005 -0.00003 -0.00002 -0.00006 0.00001 0.00002 0.00006 0.00007 -0.00003 -0.00005 0.00002 0.00001 -0.00002 -0.00001 -0.00011 0.00003 -0.00003 0.00012 -0.00008 0.00006 0.00001 -0.00005 0.00008 -0.00001 0.00003 -0.00012 0.00002 0.00010 -0.00006 -0.00000 -0.00004 0.00002 -0.00002 -0.00011 0.00010 0.00003 0.00006 0.00022 0.00010 0.00002 0.00002 0.00010 0.00001 0.00013 0.00008 0.00016 0.00007 0.00019 -0.00013 -0.00015 0.00011 0.00010 -0.00028 -0.00038 -0.00018 -0.00017 -0.00020 0.00002 0.00008 0.00006 -0.00026 -0.00004 -0.00015 -0.00002 -0.00018 -0.00011 0.00009 0.00013 -0.00003 0.00000 -0.00007 -0.00003 -0.00026 -0.00011 -0.00009 0.00019 0.00011 0.00025 0.00006 -0.00001 -0.00007 -0.00002 -0.00005 -0.00003 -0.00002 0.00015 0.00023 0.00025 0.00012 -0.00018 -0.00002 0.00001 0.00019 -0.00000 -0.00001 -0.00003 -0.00001 -0.00004 -0.00000 0.00000 -0.00010 -0.00000 0.00009 0.00003 0.00001 -0.00001 0.00001 -0.00004 0.00008 0.00000 -0.00001 0.00004 -0.00003 -0.00008 -0.00001 0.00004 0.00006 -0.00002 -0.00002 0.00000 0.00003 0.00010 -0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00002 -0.00007 0.00001 0.00009 0.00002 -0.00000 -0.00003 -0.00004 0.00009 -0.00004 -0.00002 -0.00007 0.00004 0.00006 -0.00003 0.00002 -0.00005 -0.00004 0.00010 0.00000 -0.00002 0.00004 -0.00003 0.00003 -0.00000 0.00005 -0.00006 -0.00003 -0.00006 -0.00003 0.00003 0.00002 0.00002 0.00011 -0.00007 0.00000 -0.00002 -0.00004 -0.00004 0.00003 -0.00004 0.00003 0.00022 0.00001 -0.00002 -0.00026 -0.00006 -0.00002 0.00002 0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00003 0.00010 -0.00007 0.00002 -0.00001 0.00018 0.00008 0.00016 0.00018 0.00014 0.00013 0.00021 0.00023 0.00019 0.00008 0.00004 0.00009 0.00005 0.00008 0.00009 0.00005 0.00006 0.00007 -0.00006 -0.00010 -0.00010 -0.00003 -0.00009 -0.00005 0.00006 0.00009 0.00008 -0.00001 -0.00000 -0.00015 -0.00014 -0.00009 -0.00008 -0.00004 0.00011 0.00007 0.00002 0.00001 -0.00005 -0.00001 -0.00000 0.00005 -0.00001 -0.00002 -0.00003 -0.00003 -0.00013 -0.00004 -0.00016 -0.00011 0.00003 -0.00003 -0.00004 0.00001 0.00008 0.00007 0.00009 -0.00009 -0.00016 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00007 0.00008 -0.00001 -0.00004 0.00006 -0.00000 0.00001 -0.00008 -0.00008 -0.00010 0.00001 0.00001 0.00002 -0.00002 -0.00016 0.00001 0.00002 -0.00000 -0.00000 0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00014 -0.00003 0.00001 -0.00002 -0.00003 0.00006 -0.00000 -0.00001 0.00006 -0.00004 0.00014 -0.00007 -0.00009 -0.00002 -0.00013 0.00012 -0.00000 0.00003 0.00001 -0.00005 -0.00003 0.00001 0.00007 -0.00001 0.00004 -0.00009 -0.00008 0.00005 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1.89707 1.85128 1.84616 1.84740 2.00002 1.91754 1.98798 1.93030 1.97345 1.88005 1.91879 1.91978 1.83863 2.48603 1.76485 1.64261 1.79500 1.86139 1.84263 1.40656 2.68601 1.74765 1.51570 1.88267 1.84114 1.61338 2.72757 1.77441 1.39496 1.36785 1.93203 2.44825 1.78093 1.62579 1.90287 2.07904 2.02245 2.09274 1.99980 2.72268 2.15783 1.83923 2.14605 2.47907 1.72241 1.79097 1.74477 1.81174 1.84068 1.92808 2.17467 3.24044 3.10461 3.13375 3.82057 3.28263 3.26901 0.64183 -0.51255 2.59165 -1.81457 -2.41780 2.71101 -0.46798 1.40899 2.21063 -0.30832 -0.22725 -2.74620 -1.99364 1.00692 -3.03675 1.21666 -1.04758 2.32547 0.33382 -1.93691 1.56821 -2.52341 -0.50637 1.72953 -0.43720 -2.50494 -0.39008 2.16205 1.85872 -1.87233 -2.56103 -0.00890 0.01868 -2.22211 2.12668 -0.58362 -1.67064 1.27758 1.26056 0.19582 -1.68345 0.24280 2.99931 -1.56260 1.58903 1.16323 -0.03904 -1.94091 2.41862 -0.52227 1.54975 -2.84684 -0.35095 -2.41622 1.96840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000015 0.001505 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.103792e-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 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 31 6 10 15 31 8 12 16 27 9 11 27 29 10 22 23 26 11 13 14 28 7 12 17 18 30 19 21 20 22 24 25 32 2.776 2.1051 2.3823 1.8055 1.7046 1.846 1.7071 1.9092 1.7298 1.8145 1.9084 1.6957 2.076 1.907 1.7027 1.7007 2.2009 1.8263 1.8617 1.6913 1.9935 2.0164 1.6732 1.9773 0.9629 0.9757 2.0095 0.9625 1.9481 1.6995 1.7068 1.1522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 6 10 15 8 8 8 12 12 16 9 9 9 11 11 27 10 10 10 22 22 23 11 11 11 13 13 14 1 1 1 1 7 7 7 12 12 17 6 1 1 4 3 2 5 1 14 14 14 22 22 24 4 2 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 10 10 11 12 14 15 21 21 21 21 21 21 22 27 10 31 15 31 12 16 27 16 27 27 11 27 29 27 29 29 22 23 26 23 26 26 13 14 28 14 28 28 7 12 17 18 12 17 18 17 18 18 30 4 19 19 5 6 21 20 22 24 25 24 25 25 21 3 109.5128 76.9711 69.1882 108.6855 106.0721 105.7766 105.8491 114.5945 109.8634 113.9031 110.5984 113.0673 107.7215 109.9308 109.9991 105.351 142.4399 101.1257 94.1075 102.8462 106.6481 105.5743 80.5933 153.8991 100.1325 86.839 107.8694 105.4875 92.4454 156.2825 101.6632 79.9236 78.3722 110.6918 140.2851 102.0381 93.1543 109.0213 119.1277 115.8724 119.9072 114.5815 155.9807 123.6348 105.3795 122.9814 142.0423 98.6824 102.6173 99.9671 103.8046 105.4628 110.4726 124.604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 A56 A57 A58 A59 6 10 1 6 10 1 1 31 1 1 15 31 32 15 31 31 15 14 31 15 -1 -1 -1 -2 -2 185.6566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.8737 179.5513 218.8884 188.0761 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 10 10 10 10 31 31 31 31 6 6 15 15 10 31 8 16 27 8 12 16 9 27 29 9 11 29 22 22 23 23 26 26 10 23 26 13 14 28 11 13 28 1 12 17 18 1 7 17 18 5 5 5 14 24 1 1 1 1 1 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 21 21 6 6 6 6 6 6 6 6 10 10 10 10 15 15 12 12 12 27 27 27 11 11 11 27 27 27 10 10 10 10 10 10 22 22 22 11 11 11 14 14 14 7 7 7 7 12 12 12 12 21 21 21 22 22 7 12 17 18 7 12 17 18 4 19 4 19 20 20 6 6 6 3 3 3 5 5 5 2 2 2 1 19 1 19 1 19 21 21 21 3 3 3 21 21 21 30 30 30 30 2 2 2 2 22 24 25 4 4 36.7685 -29.3816 148.4801 -103.9828 -138.542 155.3079 -26.8305 80.7067 126.6628 -17.6592 -13.0321 -157.3542 -114.2154 57.7085 -173.9856 69.7157 -60.0143 133.242 19.1277 -110.9745 89.8689 -144.5735 -29.0019 99.0925 -25.0443 -143.5208 -22.3548 123.8692 106.5072 -107.2689 -146.7272 -0.5033 1.0872 -127.3177 121.8509 -33.4512 -95.7277 73.1885 72.2218 11.2204 -96.4531 13.9127 171.8521 -89.5272 91.0477 66.6473 -2.2475 -111.2114 138.5759 -29.9154 88.7971 -163.1099 -20.1189 -138.4431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1118.7161000000003 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4.980886 8.993885 5.163735 2.597705 4.393545 6.742337 2.661922 2.916391 0.000000 5.885698 1.703610 4.302355 7.430791 7.290813 4.185219 2.893648 2.713398 4.314164 5.441820 5.351296 3.029667 7.392824 8.668225 7.746733 0.000000 3.361473 4.440196 5.729289 6.646884 6.048461 1.695559 3.303879 5.596397 6.018390 4.753731 5.079923 2.872209 6.488026 6.408531 5.477641 4.839759 0.000000 3.244776 4.371242 4.556826 6.411301 4.112059 1.732811 3.403753 5.351961 5.521894 4.791227 3.350229 2.860697 5.270279 4.734953 5.176503 5.575813 2.813081 0.000000 2.731922 4.784317 2.800247 2.574881 3.680754 3.962763 2.582618 6.432651 1.868915 0.975996 2.810450 4.954511 2.812353 4.711554 3.402457 4.925357 5.042878 4.835970 0.000000 2.804537 8.102639 6.472243 2.804593 4.499250 5.519075 5.669006 9.717918 5.986316 3.278235 5.323786 7.365012 3.566187 3.559157 0.961525 8.360306 5.773932 5.778351 4.169519 0.000000 4.174582 8.734136 6.148854 3.162760 3.123247 6.588598 6.543440 10.210757 6.018098 4.295821 4.814614 8.216016 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44.23058 44.25069 44.27531 44.28888 44.29342 44.33387 52.76276 85.17979 85.20160 85.20405 85.23523 85.27560 85.28994 284.93340 2-A. -1.5938 4.1510 -0.9984 4.5572 -440.2937 -339.7806 -323.0282 7.6223 2.9629 5.1146 -72.5929 27.9202 44.6726 7.6223 2.9629 5.1146 94.2739 111.7719 -38.4408 32.0236 71.1489 30.9644 -45.1923 59.4008 45.3576 2.1128 -19015.0615 -5540.3170 -3619.2512 -153.3395 280.0347 113.6225 70.6537 -64.8709 69.5118 -3566.3550 -3428.7722 -1524.1140 11.2243 14.6293 76.6477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1118.7161000000003 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2.325929 2.009476 2.400230 9.543496 6.921082 4.609633 4.968209 2.821424 0.000000 4.601415 8.738579 5.901881 1.907040 4.152660 6.602208 7.073332 9.890039 5.774673 3.771375 5.091130 7.898751 2.564882 3.742501 2.583365 9.832026 7.809114 5.775525 4.386023 2.893275 1.948112 0.000000 4.384095 8.880274 6.017842 1.702714 5.665167 6.812164 6.689757 10.322636 5.082343 2.927994 5.734682 8.341125 4.093934 5.591498 2.955547 9.549010 7.851662 6.786501 3.515263 2.939217 4.308516 2.824880 0.000000 5.684765 9.003022 6.720183 4.351248 3.678894 6.915545 7.940193 9.797374 7.265676 5.630524 5.456947 7.867372 3.118166 2.820907 4.078002 10.374859 8.059636 5.381748 6.168797 4.492695 1.699539 2.798158 5.571102 0.000000 4.880201 9.705908 7.604793 4.167341 4.470903 6.882468 8.018363 10.807755 7.685573 5.263143 6.225974 8.389517 3.932450 2.906789 2.832064 10.774164 7.625710 5.654450 6.112434 2.678474 1.706773 2.880099 4.768987 2.710766 0.000000 4.642113 7.342106 4.060301 1.700658 4.638854 6.135378 5.769313 8.556858 3.527911 2.776286 4.193674 7.104580 2.928300 5.321275 3.862210 8.285915 7.584879 6.016463 2.726500 4.454645 4.310892 2.896094 2.710426 5.037561 5.580745 0.000000 5.638022 1.909169 1.908408 6.554123 5.164284 4.009094 2.847817 2.885859 3.036587 5.226102 3.048837 3.073676 5.482304 6.975203 7.165021 3.033206 5.340026 4.910994 4.459128 8.070610 7.746962 7.761188 7.833688 8.311261 9.243255 5.942913 0.000000 4.925718 5.779925 4.458377 5.266001 1.691296 4.478692 5.587277 6.269961 5.724243 5.263905 3.002349 4.646705 2.844550 2.829798 5.011401 7.335050 5.787955 2.857774 5.375376 5.872249 3.901440 5.002040 6.934491 3.735179 5.361319 5.465845 5.434964 0.000000 5.658105 4.595640 1.695723 4.931582 4.499645 5.220168 4.505321 5.330703 2.766439 4.513476 2.876222 4.993751 4.009755 6.173675 6.208062 5.847364 6.866200 5.320153 3.820041 7.110150 6.273578 5.859951 6.318957 6.541983 7.919105 3.842656 2.868957 4.555625 0.000000 3.245102 3.517194 2.957239 5.223544 4.833891 2.601972 0.962940 5.215350 2.451828 3.227377 3.141721 3.481953 4.951477 6.105374 5.280964 3.620958 3.529802 4.267229 2.714329 5.987979 6.807005 6.789522 6.055849 7.987763 7.886657 5.337444 3.344602 6.036639 4.609311 0.000000 1.805475 6.331484 5.795372 5.154102 3.961035 2.950601 4.281878 7.715152 5.734090 3.901326 4.437914 4.910325 4.594459 3.819539 3.419185 6.792852 2.822071 3.141771 4.495782 3.774164 4.952964 5.855108 5.871598 6.403153 5.238997 6.385910 6.689740 5.527563 7.139674 4.267998 0.000000 2.952774 7.019582 6.842976 6.200029 4.764440 3.670107 5.148299 8.311865 6.844209 5.038535 5.426878 5.486187 5.576590 4.373805 4.290529 7.393715 3.049293 3.740065 5.643090 4.490091 5.649043 6.737517 6.838312 7.040099 5.685415 7.497181 7.596865 6.209574 8.202211 5.210176 1.152236 0.000000 CH3Mo6O21Pt(2-,2) 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 1118.7161000000003 AuxInfo=1/1/N:31,32;2;3;5;21;4;6;7;15;10;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.1,2.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:32nPtMoMoMoMoMoOO1O1O3OOO1OOO1O1OHHMoOO1O1O1O1OO1O1HC2O1/rB:;;;;s1;s6;s2;s3;s1s4;s3s5;s2s6;s5;s5;s4;s2;s6;s5s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;/rC:.6471,1.3356,1.3032;-4.6188,-.3273,-.3982;-1.8097,-2.1299,.1354;2.7039,-1.549,1.2433;.6429,.276,-1.7694;-1.8329,1.5723,.0786;-2.6705,.2654,1.3294;-5.6821,-.6173,-1.6986;-1.3435,-2.2562,1.7963;.9477,-.6597,1.9027;-.9678,-.7329,-.6595;-3.4326,.9595,-.9852;1.637,-.9467,-.8463;2.2006,1.2863,-1.9057;2.8935,.6576,.8922;-5.6047,.1582,.9081;-2.2624,3.1377,.4842;-.6567,1.618,-1.5103;.1869,-1.2666,1.9726;3.6484,1.0394,1.3512;3.6799,.0695,-1.298;4.0453,-1.428,-.1067;3.6156,-1.5816,2.681;4.0539,-.6462,-2.7935;4.9546,1.1602,-.9841;2.0126,-3.0967,1.1059;-3.6967,-1.9726,-.1017;.3685,-.3422,-3.3196;-1.38,-3.5793,-.633;-2.1997,.0166,2.1317;.5128,3.1096,.9953;.5517,4.2524,.8536;/R:/0/N:31,3,2,21,4,5,6,32,9,29,8,16,24,25,15,23,26,13,28,7,17,27,22,11,14,12,18,10,1/E:(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:1.2,8.1,9.1,10.1,11.1,12.1,13.1,14.1,16.1,17.1,18.1,19.1,21.1,28.3,29.3 0.1151241 0.0510630 0.0473244 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= 1094 1094 1094 1094 1094 MxSgAt= 32 MxSgA2= 32. 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= 1087 1087 1087 1087 1087 MxSgAt= 32 MxSgA2= 32. 1 0.7545 -0.0030 -0.351 -0.125 -0.117 0.6770 0.6142 -0.4056 0.0057 0.668 0.238 0.223 -0.2668 0.7184 0.6425 0.4962 0.5804 0.6457 -0.0611 0.7652 -0.6409 0.8661 -0.2785 -0.4151 -0.0013 -5.0E-4 0.0017 0.044 0.017 -0.061 0.016 0.006 -0.022 0.015 0.006 -0.02 2 Mo 95 -0.0013 0.4825 0.8759 -0.5173 0.7493 -0.4136 0.8558 0.4536 -0.2486 -0.0155 0.0051 0.0104 0.54 -0.176 -0.363 0.193 -0.063 -0.13 0.18 -0.059 -0.121 3 Mo 95 -0.0634 0.9918 -0.1108 0.9568 0.0289 -0.2891 0.2836 0.1243 0.9509 -0.0033 -0.0025 0.0058 0.115 0.088 -0.203 0.041 0.031 -0.073 0.038 0.029 -0.068 4 Mo 95 -0.063 0.7885 0.6118 0.987 -0.0418 0.1555 -0.1482 -0.6136 0.7756 -0.2522 0.1179 0.1342 8.808 -4.119 -4.689 3.143 -1.47 -1.673 2.938 -1.374 -1.564 5 Mo 95 0.4866 0.1364 0.8629 0.4932 0.7724 -0.4002 0.7211 -0.6204 -0.3085 -0.0014 -0.0012 0.0026 0.049 0.042 -0.091 0.017 0.015 -0.033 0.016 0.014 -0.03 6 Mo 95 0.4501 -0.4228 0.7865 0.5725 0.8126 0.1092 0.6853 -0.4011 -0.6079 -0.0016 -6.0E-4 0.0022 0.116 0.044 -0.16 0.041 0.016 -0.057 0.039 0.015 -0.053 7 O 17 0.0766 0.991 0.1095 0.0754 -0.1152 0.9905 0.9942 -0.0676 -0.0836 -9.0E-4 -4.0E-4 0.0013 0.066 0.028 -0.093 0.023 0.01 -0.033 0.022 0.009 -0.031 8 O 17 0.9549 0.2033 -0.2164 -0.2782 0.8675 -0.4125 0.1039 0.4541 0.8849 -0.019 -0.013 0.032 1.372 0.944 -2.315 0.489 0.337 -0.826 0.458 0.315 -0.772 9 O 17 0.2177 0.9384 -0.2684 0.907 -0.0929 0.4107 -0.3605 0.3328 0.8714 -0.0087 -0.0078 0.0166 0.633 0.567 -1.2 0.226 0.202 -0.428 0.211 0.189 -0.4 10 O 17 0.0684 0.86 0.5057 0.9861 0.0187 -0.1653 0.1516 -0.51 0.8467 -0.0352 -0.0176 0.0528 2.548 1.27 -3.819 0.909 0.453 -1.363 0.85 0.424 -1.274 11 O 17 0.2487 0.1924 0.9493 0.3082 0.9134 -0.2659 0.9182 -0.3587 -0.1679 -0.0011 -2.0E-4 0.0013 0.077 0.014 -0.092 0.028 0.005 -0.033 0.026 0.005 -0.031 12 O 17 -0.1466 0.9171 0.3707 0.4965 -0.2559 0.8295 0.8556 0.3056 -0.4178 -0.2393 -0.2078 0.4472 17.319 15.038 -32.356 6.18 5.366 -11.545 5.777 5.016 -10.793 13 O 17 -0.4409 0.3876 0.8095 0.5147 0.8481 -0.1258 0.7353 -0.3613 0.5734 -0.0893 -0.0754 0.1646 6.459 5.454 -11.912 2.305 1.946 -4.251 2.154 1.819 -3.973 14 O 17 -0.5089 0.7516 -0.4197 0.8239 0.284 -0.4904 0.2494 0.5953 0.7638 -0.0038 -0.0016 0.0054 0.273 0.115 -0.388 0.098 0.041 -0.139 0.091 0.038 -0.13 15 O 17 0.4281 0.6482 0.6297 0.7378 0.1518 -0.6578 -0.522 0.7462 -0.4133 -0.0039 -0.0026 0.0065 0.282 0.187 -0.469 0.101 0.067 -0.167 0.094 0.062 -0.156 16 O 17 0.5252 0.0193 0.8508 0.6269 0.6673 -0.4021 -0.5755 0.7445 0.3384 -7.0E-4 -5.0E-4 0.0012 0.051 0.037 -0.089 0.018 0.013 -0.032 0.017 0.012 -0.03 17 O 17 -0.2617 -0.3015 0.9169 0.6277 0.6685 0.399 0.7332 -0.6799 -0.0143 -0.0025 -0.0019 0.0044 0.18 0.141 -0.321 0.064 0.05 -0.115 0.06 0.047 -0.107 18 O 17 -0.486 0.8279 -0.2801 0.7684 0.5574 0.3143 -0.4163 0.0625 0.9071 -0.0035 -0.0017 0.0052 -1.854 -0.932 2.786 -0.662 -0.333 0.994 -0.618 -0.311 0.929 19 H 1 -0.3451 0.7348 -0.5839 0.8821 0.0415 -0.4692 0.3205 0.677 0.6625 -0.0016 -0.0015 0.0031 -0.859 -0.821 1.681 -0.307 -0.293 0.6 -0.287 -0.274 0.561 20 H 1 0.1472 0.7351 -0.6618 -0.4809 0.6379 0.6015 0.8643 0.2298 0.4474 -0.0086 -0.0025 0.0111 0.3 0.087 -0.387 0.107 0.031 -0.138 0.1 0.029 -0.129 21 Mo 95 0.4348 0.6822 -0.5878 0.7703 -0.6199 -0.1496 0.4665 0.3877 0.795 -0.0081 -0.0065 0.0145 0.583 0.469 -1.052 0.208 0.168 -0.376 0.194 0.157 -0.351 22 O 17 0.9511 0.2883 -0.1112 0.269 -0.5952 0.7573 -0.1522 0.7501 0.6436 -0.0042 -8.0E-4 0.005 0.304 0.06 -0.365 0.109 0.021 -0.13 0.102 0.02 -0.122 23 O 17 0.1298 0.981 0.1445 -0.4253 -0.0765 0.9018 0.8957 -0.1785 0.4073 -0.0257 -0.0246 0.0504 1.862 1.784 -3.646 0.665 0.636 -1.301 0.621 0.595 -1.216 24 O 17 0.0591 -0.1101 0.9922 0.6532 0.7559 0.045 0.7549 -0.6454 -0.1166 -0.0124 -0.0027 0.0151 0.896 0.198 -1.094 0.32 0.071 -0.39 0.299 0.066 -0.365 25 O 17 0.8946 -0.3868 -0.2239 0.3872 0.9209 -0.0437 0.2231 -0.0476 0.9736 -0.0036 -0.0018 0.0054 0.261 0.13 -0.39 0.093 0.046 -0.139 0.087 0.043 -0.13 26 O 17 0.3927 0.5259 0.7544 0.917 -0.286 -0.278 0.0696 0.801 -0.5946 -0.0105 -0.0068 0.0173 0.762 0.489 -1.251 0.272 0.175 -0.446 0.254 0.163 -0.417 27 O 17 0.9524 0.2579 -0.1624 0.2976 -0.6713 0.6789 -0.0661 0.6949 0.7161 -0.0319 -0.0178 0.0497 2.306 1.287 -3.594 0.823 0.459 -1.282 0.769 0.429 -1.199 28 O 17 -0.0417 -0.1876 0.9814 -0.476 0.8673 0.1456 0.8785 0.461 0.1255 -0.0251 -0.0193 0.0444 1.818 1.394 -3.212 0.649 0.497 -1.146 0.606 0.465 -1.071 29 O 17 0.4737 -0.5911 0.6528 0.6287 0.7461 0.2193 -0.6167 0.3065 0.7251 -0.0015 -0.0011 0.0026 -0.788 -0.605 1.393 -0.281 -0.216 0.497 -0.263 -0.202 0.465 30 H 1 0.06 -0.2809 0.9579 0.9775 0.2111 7.0E-4 -0.2024 0.9362 0.2872 -0.0017 -0.0016 0.0034 -0.229 -0.221 0.45 -0.082 -0.079 0.161 -0.077 -0.074 0.15 31 C 13 -6.27042715e-01 1.63314613e+00 -3.92808425e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 78 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 1 1 42 8 8 8 8 8 8 8 8 1 6 8 0.001715151 -0.001423655 -0.001571793 -0.001511797 -0.007729228 -0.000562995 0.006756692 -0.000485794 0.003017272 0.001750166 -0.004938268 0.007909233 -0.013627045 -0.006003770 0.024167955 -0.010107426 -0.003435160 -0.021455511 -0.000980279 0.005203626 0.000636474 0.001252746 0.000736792 -0.000432538 -0.000230772 0.000866463 -0.001405076 -0.002707941 0.003375775 -0.000209533 -0.007087845 -0.003779937 -0.005654858 0.005615454 0.005191371 0.000775952 0.005996138 0.003505624 -0.014963858 0.014891629 0.006239097 -0.004593829 -0.002797676 0.003837207 -0.000607377 0.000281071 0.000227584 0.000677465 0.000472087 -0.004476591 0.001735028 0.005581374 0.002609005 0.017424959 0.000133063 -0.000339271 0.000617574 -0.000567730 0.000010553 0.000186501 -0.004199042 -0.005070790 0.004574702 0.000068817 0.000485032 -0.002587916 -0.000088590 0.001644868 -0.001593095 0.000878468 0.000012305 -0.000060246 0.000690790 0.002537740 -0.000732399 0.000004289 0.000019131 -0.000967077 -0.004976830 0.003700365 -0.001097714 0.001427885 -0.000943592 -0.000944537 -0.000449128 -0.000523322 0.000382914 0.000736073 -0.000258839 -0.000056825 0.000801954 -0.004291673 -0.006458634 0.000278252 0.003497352 0.003849782 0.024167955 0.005556753 (Enter /apps/gaussian/g16c02/g16/l716.exe) 0.7554 0.7543 0.7544 0.7543 0.7543 0.7542 0.7543 0.7543 0.7543 0.7544 0.7544 0.7545 0.7545 0.7545 0.7545 0.7546 0.7546 0.7546 0.7549 0.7548 0.7566 0.7550 0.7557 0.7553 0.7559 0.7605 0.7612 0.7612 0.7606 0.7558 0.7565 0.7560 0.7561 0.7559 0.7559 0.7559 0.7560 0.7560 0.7560 0.7561 0.7561 0.7561 0.7561 0.7561 0.7561 0.7561 0.7561 0.7561 open 1 1 1 -2150.42513779963 -2150.42513924614 -0.000001446510 -2150.42513812004 0.000001126092 -2150.42513929876 -0.000001178714 -2150.42513933052 -0.000000031763 -2150.42513934096 -0.000000010440 -2150.42513934379 -0.000000002829 -2150.42513934423 -0.000000000441 -2150.42513934420 0.000000000032 -2150.42513934 9 0.7561 1.795532048113e+03 -1.481842857354e+04 5.951356295240e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761345454 LenY= 14760062898 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7561 (Enter /apps/gaussian/g16c02/g16/l716.exe) -0.0212 -2.466 -0.880 -0.822 0.0915 0.8953 0.4360 0.0171 1.992 0.711 0.664 0.9314 -0.2318 0.2806 0.608 -0.5807 -0.5414 0.2536 -0.5041 0.8256 0.7523 0.6393 0.1592 -0.0072 -0.0031 0.0104 0.253 0.109 -0.363 0.09 0.039 -0.129 0.084 0.036 -0.121 2 Mo 95 0.2708 0.0194 0.9624 0.9624 0.0166 -0.2711 -0.0212 0.9997 -0.0141 -0.0027 -0.0022 0.0049 0.094 0.077 -0.171 0.033 0.028 -0.061 0.031 0.026 -0.057 3 Mo 95 0.0162 0.3817 0.9241 0.6315 0.7127 -0.3054 0.7752 -0.5885 0.2296 -9.0E-4 -8.0E-4 0.0017 0.031 0.028 -0.059 0.011 0.01 -0.021 0.01 0.009 -0.02 4 Mo 95 -0.238 -0.5008 0.8322 0.7528 0.4463 0.4839 -0.6137 0.7416 0.2708 -0.0105 7.0E-4 0.0098 0.366 -0.024 -0.342 0.131 -0.009 -0.122 0.122 -0.008 -0.114 5 Mo 95 -0.3017 0.93 0.21 0.7685 0.3676 -0.5238 0.5643 -0.0033 0.8256 -0.2579 0.1237 0.1341 9.007 -4.322 -4.685 3.214 -1.542 -1.672 3.004 -1.442 -1.563 6 Mo 95 -0.4406 0.7407 0.5072 -0.1325 -0.6124 0.7793 0.8879 0.2761 0.368 -0.0415 -0.0291 0.0706 3.003 2.102 -5.106 1.072 0.75 -1.822 1.002 0.701 -1.703 7 O 17 -0.122 0.5518 0.825 0.9414 -0.1991 0.2724 0.3146 0.8098 -0.4952 -0.0325 -0.029 0.0615 2.348 2.099 -4.447 0.838 0.749 -1.587 0.783 0.7 -1.483 8 O 17 0.9081 0.3191 0.2712 -0.3401 0.1843 0.9221 -0.2443 0.9296 -0.2759 -0.0022 -0.001 0.0032 0.161 0.072 -0.233 0.057 0.026 -0.083 0.054 0.024 -0.078 9 O 17 -0.2983 -0.0095 0.9544 0.9292 0.2254 0.2927 -0.2179 0.9742 -0.0584 -0.0061 -0.0022 0.0083 0.441 0.157 -0.597 0.157 0.056 -0.213 0.147 0.052 -0.199 10 O 17 0.9402 0.3386 -0.0378 0.1169 -0.2163 0.9693 -0.32 0.9157 0.2429 -0.0058 -0.0052 0.011 0.421 0.373 -0.793 0.15 0.133 -0.283 0.14 0.124 -0.265 11 O 17 -0.6619 0.7496 0.0079 0.7413 0.6529 0.1558 -0.1116 -0.109 0.9878 -0.0697 -0.0563 0.1259 5.04 4.073 -9.114 1.799 1.453 -3.252 1.681 1.359 -3.04 12 O 17 -0.0956 -0.4283 0.8985 0.9528 -0.3006 -0.0419 0.2881 0.8521 0.4369 -0.0136 -0.011 0.0245 0.982 0.793 -1.774 0.35 0.283 -0.633 0.327 0.264 -0.592 13 O 17 0.2252 -0.234 0.9458 0.9713 -0.0225 -0.2369 0.0767 0.972 0.2222 -0.0077 -0.0024 0.01 0.555 0.171 -0.726 0.198 0.061 -0.259 0.185 0.057 -0.242 14 O 17 -0.4734 -0.1031 0.8748 0.5909 0.6993 0.4021 -0.6532 0.7073 -0.2701 -0.0059 -9.0E-4 0.0068 0.427 0.062 -0.489 0.152 0.022 -0.175 0.143 0.021 -0.163 15 O 17 -0.2138 0.9477 -0.237 0.7854 0.311 0.5352 -0.5809 0.0717 0.8108 -0.0092 -0.0029 0.0121 0.669 0.207 -0.876 0.239 0.074 -0.313 0.223 0.069 -0.292 16 O 17 0.7289 0.0874 0.679 -0.5609 -0.4923 0.6655 -0.3924 0.866 0.3099 -0.078 0.0049 0.0731 5.642 -0.354 -5.288 2.013 -0.126 -1.887 1.882 -0.118 -1.764 17 O 17 0.4283 0.8189 -0.382 0.6748 -0.5711 -0.4675 0.601 0.0576 0.7972 -0.1207 -0.1052 0.2259 8.733 7.612 -16.345 3.116 2.716 -5.832 2.913 2.539 -5.452 18 O 17 -0.0262 0.5039 0.8634 0.8738 0.431 -0.225 -0.4855 0.7485 -0.4516 -0.0024 -0.0017 0.0041 -1.292 -0.903 2.196 -0.461 -0.322 0.783 -0.431 -0.301 0.732 19 H 1 -0.2696 -0.4605 0.8458 -0.0549 0.8842 0.4639 0.9614 -0.0786 0.2636 -0.001 -9.0E-4 0.0019 -0.549 -0.483 1.032 -0.196 -0.172 0.368 -0.183 -0.161 0.344 20 H 1 0.2317 0.972 -0.0404 0.1121 0.0146 0.9936 0.9663 -0.2347 -0.1056 -0.001 -8.0E-4 0.0019 0.036 0.029 -0.065 0.013 0.01 -0.023 0.012 0.01 -0.022 21 Mo 95 0.3877 0.8065 0.4463 -0.0543 -0.4634 0.8845 0.9202 -0.3672 -0.1359 -0.0013 -2.0E-4 0.0015 0.097 0.012 -0.109 0.035 0.004 -0.039 0.032 0.004 -0.036 22 O 17 -0.15 0.4774 0.8658 0.6874 0.6798 -0.2558 0.7106 -0.5567 0.4302 -8.0E-4 -3.0E-4 0.0011 0.06 0.019 -0.079 0.021 0.007 -0.028 0.02 0.006 -0.026 23 O 17 0.438 0.8675 0.2357 0.423 -0.4303 0.7974 0.7932 -0.2496 -0.5554 -0.0014 -0.0012 0.0026 0.102 0.087 -0.189 0.036 0.031 -0.067 0.034 0.029 -0.063 24 O 17 0.0459 -0.1918 0.9804 0.5679 0.8124 0.1324 0.8218 -0.5507 -0.1462 -0.0023 -0.0015 0.0038 0.167 0.107 -0.274 0.059 0.038 -0.098 0.056 0.036 -0.091 25 O 17 0.4481 0.3336 0.8294 -0.698 0.7103 0.0915 0.5586 0.6199 -0.5511 -0.0017 4.0E-4 0.0012 0.121 -0.032 -0.088 0.043 -0.012 -0.031 0.04 -0.011 -0.029 26 O 17 -0.2844 0.5005 0.8177 0.8629 -0.238 0.4458 0.4178 0.8324 -0.3642 -0.0025 -0.0011 0.0036 0.18 0.078 -0.258 0.064 0.028 -0.092 0.06 0.026 -0.086 27 O 17 0.6967 0.7167 0.0298 -0.2214 0.1753 0.9593 0.6823 -0.675 0.2808 -0.038 -0.0315 0.0696 2.752 2.282 -5.034 0.982 0.814 -1.796 0.918 0.761 -1.679 28 O 17 0.0621 -0.0731 0.9954 0.9535 -0.2903 -0.0808 0.2948 0.9542 0.0516 -0.0019 -0.0012 0.0031 0.141 0.085 -0.226 0.05 0.03 -0.081 0.047 0.028 -0.075 29 O 17 -0.5441 0.7017 0.4601 0.8325 0.3832 0.4001 -0.1044 -0.6007 0.7926 -0.0088 -0.0083 0.0171 -4.677 -4.432 9.109 -1.669 -1.581 3.25 -1.56 -1.478 3.038 30 H 1 -0.3824 -0.0208 0.9238 -0.5368 0.8187 -0.2038 0.752 0.5738 0.3243 -0.0064 -0.0041 0.0106 -0.864 -0.553 1.418 -0.308 -0.197 0.506 -0.288 -0.185 0.473 31 C 13 PT536784.500S Tue Nov 4 16:19:15 2025 -18.86088 -18.81496 -18.80145 -18.79480 -18.79457 -18.78803 -18.78759 -18.78685 -18.78667 -18.78528 -18.78492 -18.78427 -18.78155 -18.78123 -18.77978 -18.77876 -18.77764 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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) 0 2-A -2150.4251393 0.756051 0. 0.750032 6.029E-9 1.544E-5 -48.2158245,21.14412,27.0717046,3.1177049,3.7248902,-5.2503956 C01 [X(C1H3Mo6O21Pt1)] 0.1025869 -2.046301 1.3041516 -0.000030528 0.000025441 0.000029539 -0.000025114 -0.000007262 -0.000020710 0.000007176 -0.000026793 -0.000008693 0.000051074 0.000017073 0.000000830 -0.000034006 0.000003974 -0.000027479 -0.000001248 -0.000041358 -0.000014955 -0.000005530 -0.000007174 0.000009617 0.000003390 -0.000003048 -0.000010587 -0.000000049 0.000000568 0.000001781 -0.000023050 -0.000034073 -0.000003156 -0.000010874 0.000034735 0.000019513 0.000009565 0.000000340 0.000002853 0.000025132 0.000003860 -0.000003863 0.000029025 -0.000007737 0.000001217 0.000001534 0.000031547 -0.000006940 0.000005838 -0.000014389 0.000009903 -0.000008476 0.000009831 -0.000007337 0.000009615 -0.000017811 0.000003197 0.000014706 0.000008786 -0.000009653 0.000013969 -0.000010661 0.000008807 -0.000010805 0.000022547 0.000026611 -0.000021657 -0.000003184 -0.000018903 0.000004153 -0.000005747 0.000003774 -0.000006123 0.000010128 -0.000005574 0.000003353 0.000001075 0.000003234 -0.000006376 0.000001954 0.000003348 0.000010004 0.000009975 0.000003147 -0.000011099 0.000002482 0.000013223 0.000006597 -0.000003628 -0.000002366 -0.000000684 0.000000754 -0.000002523 0.000014884 0.000002985 0.000000270 -0.000014396 -0.000005191 0.000001874 1118.7161000000003 AuxInfo=1/1/N:31,32;2;3;5;21;4;6;7;15;10;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.1,2.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:32nPtMoMoMoMoMoOO1O1O3OOO1OOO1O1OHHMoOO1O1O1O1OO1O1HC2O1/rB:;;;;s1;s6;s2;s3;s1s4;s3s5;s2s6;s5;s5;s4;s2;s6;s5s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;/rC:-.5007,-1.5824,1.1371;4.5596,.6656,-.515;1.7203,2.1735,.5289;-2.6771,1.1416,1.7681;-.7541,.05,-1.662;1.8963,-1.4408,-.2558;2.7624,-.3564,1.1753;5.5171,1.2597,-1.7941;1.3653,1.9504,2.2071;-.8434,.2397,2.134;.8853,.9124,-.4734;3.3912,-.5467,-1.2717;-1.7328,1.0145,-.459;-2.2733,-.999,-1.9011;-2.7969,-.9624,1.002;5.6532,-.0083,.6092;2.4189,-3.0291,-.1921;.616,-1.243,-1.7496;-.1059,.8625,2.2763;-3.5014,-1.4668,1.4212;-3.7572,-.006,-.979;-4.1024,1.2103,.503;-3.4876,.8453,3.2359;-4.2638,.9637,-2.2796;-4.9597,-1.2054,-.8102;-2.0631,2.7224,1.8967;3.5914,2.1692,.1535;-.6141,.9705,-3.0739;1.1775,3.7182,.0875;2.3382,-.2938,2.0375;-.313,-3.2532,.4791;-.3132,-4.3474,.118;/R:/0/N:31,3,2,21,4,5,6,32,9,29,8,16,24,25,15,23,26,13,28,7,17,27,22,11,14,12,18,10,1/E:(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:1.2,8.1,9.1,10.1,11.1,12.1,13.1,14.1,16.1,17.1,18.1,19.1,21.1,28.3,29.3 Gaussian 16 GINC-C0075 RABBANI15 Checking optimization ES64L-G16RevC.02 90 C1[X(CH3Mo6O21Pt)] UM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1118.7161000000003 AuxInfo=1/1/N:31,32;2;3;5;21;4;6;7;15;10;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.1,2.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:32nPtMoMoMoMoMoOO1O1O3OOO1OOO1O1OHHMoOO1O1O1O1OO1O1HC2O1/rB:;;;;s1;s6;s2;s3;s1s4;s3s5;s2s6;s5;s5;s4;s2;s6;s5s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;/rC:-.5007,-1.5824,1.1371;4.5596,.6656,-.515;1.7203,2.1735,.5289;-2.6771,1.1416,1.7681;-.7541,.05,-1.662;1.8963,-1.4408,-.2558;2.7624,-.3564,1.1753;5.5171,1.2597,-1.7941;1.3653,1.9504,2.2071;-.8434,.2397,2.134;.8853,.9124,-.4734;3.3912,-.5467,-1.2717;-1.7328,1.0145,-.459;-2.2733,-.999,-1.9011;-2.7969,-.9624,1.002;5.6532,-.0083,.6092;2.4189,-3.0291,-.1921;.616,-1.243,-1.7496;-.1059,.8625,2.2763;-3.5014,-1.4668,1.4212;-3.7572,-.006,-.979;-4.1024,1.2103,.503;-3.4876,.8453,3.2359;-4.2638,.9637,-2.2796;-4.9597,-1.2054,-.8102;-2.0631,2.7224,1.8967;3.5914,2.1692,.1535;-.6141,.9705,-3.0739;1.1775,3.7182,.0875;2.3382,-.2938,2.0375;-.313,-3.2532,.4791;-.3132,-4.3474,.118;/R:/0/N:31,3,2,21,4,5,6,32,9,29,8,16,24,25,15,23,26,13,28,7,17,27,22,11,14,12,18,10,1/E:(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:1.2,8.1,9.1,10.1,11.1,12.1,13.1,14.1,16.1,17.1,18.1,19.1,21.1,28.3,29.3 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 32 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 1 1 98 16 16 16 16 16 16 16 16 1 12 16 194.9648000 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 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 12.0000000 15.9949146 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 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 1.0000000 1.0000000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 3.6000000 5.6000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "01.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 31 6 10 15 31 8 12 16 27 9 11 27 29 10 22 23 26 11 13 14 28 7 12 17 18 30 19 21 20 22 24 25 32 2.776 2.1051 2.3823 1.8055 1.7046 1.846 1.7071 1.9092 1.7298 1.8145 1.9084 1.6957 2.076 1.907 1.7027 1.7007 2.2009 1.8263 1.8617 1.6913 1.9935 2.0164 1.6732 1.9773 0.9629 0.9757 2.0095 0.9625 1.9481 1.6995 1.7068 1.1522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 10 15 8 8 8 12 12 16 9 9 9 11 11 27 10 10 10 22 22 23 11 11 11 13 13 14 1 1 1 1 7 7 7 12 12 17 6 1 1 4 3 2 5 1 14 14 14 22 22 24 4 2 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 10 10 11 12 14 15 21 21 21 21 21 21 22 27 10 31 15 31 12 16 27 16 27 27 11 27 29 27 29 29 22 23 26 23 26 26 13 14 28 14 28 28 7 12 17 18 12 17 18 17 18 18 30 4 19 19 5 6 21 20 22 24 25 24 25 25 21 3 109.5128 76.9711 69.1882 108.6855 106.0721 105.7766 105.8491 114.5945 109.8634 113.9031 110.5984 113.0673 107.7215 109.9308 109.9991 105.351 142.4399 101.1257 94.1075 102.8462 106.6481 105.5743 80.5933 153.8991 100.1325 86.839 107.8694 105.4875 92.4454 156.2825 101.6632 79.9236 78.3722 110.6918 140.2851 102.0381 93.1543 109.0213 119.1277 115.8724 119.9072 114.5815 155.9807 123.6348 105.3795 122.9814 142.0423 98.6824 102.6173 99.9671 103.8046 105.4628 110.4726 124.604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 A57 A58 A59 A60 6 10 1 6 10 1 1 1 31 1 1 31 15 31 32 15 31 32 31 15 14 31 15 14 -1 -1 -1 -2 -2 -2 185.6566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.8737 179.5513 218.8884 188.0761 187.2888 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 10 10 10 10 31 31 31 31 6 6 15 15 10 31 8 16 27 8 12 16 9 27 29 9 11 29 22 22 23 23 26 26 10 23 26 13 14 28 11 13 28 1 12 17 18 1 7 17 18 5 5 5 14 24 25 1 1 1 1 1 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 21 21 21 6 6 6 6 6 6 6 6 10 10 10 10 15 15 12 12 12 27 27 27 11 11 11 27 27 27 10 10 10 10 10 10 22 22 22 11 11 11 14 14 14 7 7 7 7 12 12 12 12 21 21 21 22 22 22 7 12 17 18 7 12 17 18 4 19 4 19 20 20 6 6 6 3 3 3 5 5 5 2 2 2 1 19 1 19 1 19 21 21 21 3 3 3 21 21 21 30 30 30 30 2 2 2 2 22 24 25 4 4 4 36.7685 -29.3816 148.4801 -103.9828 -138.542 155.3079 -26.8305 80.7067 126.6628 -17.6592 -13.0321 -157.3542 -114.2154 57.7085 -173.9856 69.7157 -60.0143 133.242 19.1277 -110.9745 89.8689 -144.5735 -29.0019 99.0925 -25.0443 -143.5208 -22.3548 123.8692 106.5072 -107.2689 -146.7272 -0.5033 1.0872 -127.3177 121.8509 -33.4512 -95.7277 73.1885 72.2218 11.2204 -96.4531 13.9127 171.8521 -89.5272 91.0477 66.6473 -2.2475 -111.2114 138.5759 -29.9154 88.7971 -163.1099 -20.1189 -138.4431 112.7772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00173 0.00284 0.00321 0.00584 0.00624 0.00676 0.00880 0.00941 0.01254 0.01480 0.01842 0.01967 0.02722 0.02938 0.03208 0.03841 0.03875 0.04087 0.04434 0.04584 0.04854 0.05590 0.05776 0.05833 0.06034 0.07133 0.07380 0.07833 0.08210 0.08731 0.09022 0.09936 0.10492 0.10614 0.10743 0.11239 0.11748 0.12045 0.12289 0.12812 0.13154 0.13361 0.13802 0.14277 0.15059 0.15242 0.15832 0.16206 0.16607 0.16626 0.17119 0.17320 0.17728 0.17918 0.18248 0.18538 0.19396 0.20546 0.21526 0.23146 0.25287 0.26476 0.28412 0.30510 0.31864 0.32889 0.34429 0.35381 0.40663 0.41490 0.43682 0.44249 0.44601 0.45052 0.46352 0.50234 0.51278 0.51864 0.52134 0.52397 0.52831 0.53157 0.53952 0.62458 0.83780 1.08545 1.09959 1.37705 2.08606 8.38479 Angle between quadratic step and forces= 69.08 degrees. 1 2 0.00068492 0.00000029 0.00000023 0.00000003 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 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 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 5.24587 3.97800 4.50182 3.41185 3.22124 3.48838 3.22598 3.60781 3.26876 3.42896 3.60637 3.20445 3.92306 3.60378 3.21766 3.21378 4.15907 3.45121 3.51801 3.19609 3.76724 3.81051 3.16187 3.73660 1.81969 1.84377 3.79736 1.81885 3.68140 3.21166 3.22533 2.17741 1.91136 1.34340 1.20756 1.89692 1.85131 1.84615 1.84742 2.00005 1.91748 1.98798 1.93031 1.97340 1.88010 1.91865 1.91985 1.83872 2.48605 1.76498 1.64249 1.79501 1.86136 1.84262 1.40662 2.68605 1.74764 1.51563 1.88268 1.84110 1.61348 2.72764 1.77436 1.39493 1.36785 1.93194 2.44844 1.78090 1.62585 1.90278 2.07917 2.02236 2.09278 1.99982 2.72238 2.15783 1.83922 2.14643 2.47911 1.72233 1.79101 1.74475 1.81173 1.84067 1.92811 2.17475 3.24032 3.10448 3.13376 3.82032 3.28255 3.26881 0.64173 -0.51281 2.59147 -1.81484 -2.41801 2.71063 -0.46828 1.40860 2.21068 -0.30821 -0.22745 -2.74635 -1.99344 1.00720 -3.03662 1.21677 -1.04745 2.32551 0.33384 -1.93687 1.56851 -2.52328 -0.50618 1.72949 -0.43711 -2.50491 -0.39016 2.16192 1.85890 -1.87220 -2.56087 -0.00878 0.01898 -2.22211 2.12670 -0.58383 -1.67076 1.27738 1.26051 0.19583 -1.68342 0.24282 2.99938 -1.56254 1.58908 1.16322 -0.03923 -1.94100 2.41861 -0.52212 1.54980 -2.84681 -0.35114 -2.41629 1.96833 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00009 -0.00048 0.00000 0.00003 -0.00005 0.00003 -0.00007 0.00005 -0.00022 0.00009 0.00002 -0.00026 0.00028 -0.00001 -0.00002 0.00015 -0.00007 -0.00019 -0.00002 -0.00005 -0.00005 -0.00004 -0.00026 0.00000 0.00007 0.00026 -0.00001 -0.00023 0.00003 -0.00002 0.00002 0.00004 -0.00008 -0.00001 0.00031 0.00004 0.00006 0.00006 -0.00011 0.00011 -0.00013 -0.00007 0.00004 -0.00003 0.00024 -0.00010 -0.00010 -0.00001 -0.00023 0.00039 -0.00012 -0.00001 0.00002 -0.00013 -0.00005 0.00004 0.00014 -0.00005 0.00001 -0.00043 -0.00027 0.00027 0.00014 0.00007 0.00026 -0.00041 0.00000 -0.00012 0.00015 -0.00012 0.00014 -0.00011 0.00014 0.00071 0.00015 0.00000 -0.00121 -0.00009 -0.00003 -0.00008 0.00008 0.00013 0.00000 -0.00006 -0.00003 0.00023 0.00031 0.00010 0.00043 0.00027 0.00036 0.00042 0.00102 0.00062 0.00076 0.00077 0.00137 0.00097 0.00111 -0.00002 -0.00035 0.00042 0.00009 -0.00011 -0.00037 -0.00027 -0.00031 -0.00013 -0.00023 -0.00036 -0.00019 -0.00069 -0.00051 -0.00054 0.00017 0.00004 0.00009 -0.00002 0.00021 -0.00069 -0.00047 -0.00062 -0.00040 -0.00039 0.00032 0.00035 0.00041 0.00029 0.00034 0.00007 0.00001 0.00002 -0.00019 -0.00033 -0.00034 -0.00039 -0.00037 0.00031 0.00003 -0.00009 -0.00003 -0.00001 -0.00003 0.00013 0.00014 0.00007 0.00003 -0.00009 -0.00048 0.00000 0.00003 -0.00005 0.00003 -0.00007 0.00005 -0.00022 0.00009 0.00002 -0.00026 0.00028 -0.00001 -0.00002 0.00015 -0.00007 -0.00019 -0.00002 -0.00005 -0.00005 -0.00004 -0.00026 0.00000 0.00007 0.00026 -0.00001 -0.00023 0.00003 -0.00002 0.00002 0.00004 -0.00008 -0.00001 0.00031 0.00004 0.00006 0.00006 -0.00011 0.00011 -0.00013 -0.00007 0.00004 -0.00003 0.00024 -0.00010 -0.00010 -0.00001 -0.00023 0.00039 -0.00012 -0.00001 0.00002 -0.00013 -0.00005 0.00004 0.00014 -0.00005 0.00001 -0.00043 -0.00027 0.00027 0.00014 0.00007 0.00026 -0.00041 0.00000 -0.00012 0.00015 -0.00012 0.00014 -0.00011 0.00014 0.00071 0.00015 0.00000 -0.00121 -0.00009 -0.00003 -0.00008 0.00008 0.00013 0.00000 -0.00006 -0.00003 0.00023 0.00031 0.00010 0.00043 0.00027 0.00036 0.00042 0.00102 0.00062 0.00076 0.00077 0.00137 0.00097 0.00111 -0.00002 -0.00035 0.00042 0.00009 -0.00011 -0.00037 -0.00027 -0.00031 -0.00013 -0.00023 -0.00036 -0.00019 -0.00069 -0.00051 -0.00054 0.00017 0.00004 0.00009 -0.00002 0.00021 -0.00069 -0.00047 -0.00062 -0.00040 -0.00039 0.00032 0.00035 0.00041 0.00029 0.00034 0.00007 0.00001 0.00002 -0.00019 -0.00033 -0.00034 -0.00039 -0.00037 0.00031 0.00003 -0.00009 -0.00003 -0.00001 -0.00003 0.00013 0.00014 0.00007 5.24590 3.97791 4.50134 3.41186 3.22126 3.48833 3.22600 3.60774 3.26881 3.42875 3.60646 3.20447 3.92280 3.60406 3.21766 3.21376 4.15922 3.45115 3.51782 3.19607 3.76719 3.81046 3.16184 3.73634 1.81970 1.84384 3.79762 1.81883 3.68116 3.21170 3.22531 2.17743 1.91140 1.34331 1.20755 1.89723 1.85135 1.84621 1.84747 1.99994 1.91758 1.98786 1.93024 1.97344 1.88006 1.91890 1.91975 1.83863 2.48603 1.76475 1.64287 1.79489 1.86135 1.84264 1.40649 2.68599 1.74769 1.51577 1.88263 1.84112 1.61305 2.72737 1.77462 1.39507 1.36793 1.93220 2.44803 1.78090 1.62573 1.90293 2.07905 2.02250 2.09266 1.99996 2.72308 2.15799 1.83922 2.14522 2.47902 1.72231 1.79093 1.74483 1.81186 1.84068 1.92805 2.17472 3.24055 3.10479 3.13386 3.82075 3.28281 3.26917 0.64215 -0.51178 2.59209 -1.81408 -2.41725 2.71200 -0.46731 1.40971 2.21066 -0.30856 -0.22703 -2.74626 -1.99354 1.00683 -3.03689 1.21646 -1.04757 2.32528 0.33348 -1.93706 1.56782 -2.52379 -0.50672 1.72966 -0.43706 -2.50482 -0.39018 2.16213 1.85821 -1.87267 -2.56149 -0.00918 0.01858 -2.22179 2.12705 -0.58342 -1.67047 1.27772 1.26058 0.19584 -1.68340 0.24264 2.99906 -1.56288 1.58869 1.16285 -0.03891 -1.94098 2.41851 -0.52215 1.54980 -2.84683 -0.35101 -2.41615 1.96841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000015 0.003978 0.000685 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.329270e-07 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1132 A 980 A 980 1629 1132 141 140 4921.1150908408 32 32 32 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 0.000000 5.778389 0.000000 4.405666 3.380121 0.000000 3.543304 7.603180 4.683713 0.000000 3.250184 5.470780 3.928352 4.081072 0.000000 2.775993 3.405457 3.702774 5.628638 3.350349 0.000000 3.486055 2.670536 2.811503 5.673037 4.536665 1.993537 0.000000 7.272076 1.704605 4.543879 8.935706 6.388116 4.771670 4.360903 0.000000 4.136102 4.389089 1.729752 4.145735 4.803394 4.224702 2.887515 5.807204 0.000000 2.105067 6.032430 3.589995 2.075993 3.801726 4.005148 3.778338 7.544845 2.794578 0.000000 3.276999 3.682756 1.814529 4.215195 2.200887 2.570416 2.802090 4.828833 2.914282 3.199896 0.000000 4.692741 1.845971 3.665264 6.993911 4.206128 2.016434 2.533728 2.838234 4.737300 5.490760 3.007563 0.000000 3.287772 6.302317 3.774034 2.422355 1.826304 4.386457 4.975704 7.375865 4.193078 2.848654 2.620188 5.417877 0.000000 3.565483 7.168019 5.649694 4.267156 1.861651 4.504241 5.935971 8.111919 6.230184 4.456547 3.958350 5.717244 2.534989 0.000000 2.382260 7.685704 5.519356 2.242399 3.506422 4.882400 5.594955 9.048661 5.221151 2.557917 4.387560 6.605691 2.678623 2.950138 0.000000 6.374002 1.707114 4.498337 8.488785 6.798210 4.112746 2.966251 2.720712 4.977585 6.677739 4.975220 2.990809 7.532684 8.373376 8.512939 0.000000 3.519045 4.282240 5.298589 6.870653 4.659305 1.673192 3.021745 5.527999 5.626804 5.170850 4.238601 2.876267 5.801597 5.390576 5.735994 4.497580 0.000000 3.113714 4.551794 4.252567 5.376404 1.885991 1.977325 3.734761 5.503273 5.139529 4.405739 2.519312 2.900796 3.504212 2.903574 4.392987 5.697570 2.977577 0.000000 2.726054 5.440321 2.847290 2.635693 4.073111 3.965608 3.305329 6.952947 1.831003 0.975683 2.923368 5.177270 3.186164 5.060966 3.492246 6.058505 5.254716 4.600278 0.000000 3.016275 8.560088 6.427593 2.757484 4.399372 5.652297 6.366181 9.955101 5.998224 3.238088 5.337904 7.456913 3.580481 3.572761 0.962492 9.305565 6.331893 5.201651 4.205465 0.000000 4.191309 8.356705 6.084987 3.167136 3.080262 5.877402 6.875234 9.395613 6.341779 4.270994 4.759389 7.174715 2.325929 2.009476 2.400230 9.543496 6.921082 4.609633 4.968209 2.821424 0.000000 4.601415 8.738579 5.901881 1.907040 4.152660 6.602208 7.073332 9.890039 5.774673 3.771375 5.091130 7.898751 2.564882 3.742501 2.583365 9.832026 7.809114 5.775525 4.386023 2.893275 1.948112 0.000000 4.384095 8.880274 6.017842 1.702714 5.665167 6.812164 6.689757 10.322636 5.082343 2.927994 5.734682 8.341125 4.093934 5.591498 2.955547 9.549010 7.851662 6.786501 3.515263 2.939217 4.308516 2.824880 0.000000 5.684765 9.003022 6.720183 4.351248 3.678894 6.915545 7.940193 9.797374 7.265676 5.630524 5.456947 7.867372 3.118166 2.820907 4.078002 10.374859 8.059636 5.381748 6.168797 4.492695 1.699539 2.798158 5.571102 0.000000 4.880201 9.705908 7.604793 4.167341 4.470903 6.882468 8.018363 10.807755 7.685573 5.263143 6.225974 8.389517 3.932450 2.906789 2.832064 10.774164 7.625710 5.654450 6.112434 2.678474 1.706773 2.880099 4.768987 2.710766 0.000000 4.642113 7.342106 4.060301 1.700658 4.638854 6.135378 5.769313 8.556858 3.527911 2.776286 4.193674 7.104580 2.928300 5.321275 3.862210 8.285915 7.584879 6.016463 2.726500 4.454645 4.310892 2.896094 2.710426 5.037561 5.580745 0.000000 5.638022 1.909169 1.908408 6.554123 5.164284 4.009094 2.847817 2.885859 3.036587 5.226102 3.048837 3.073676 5.482304 6.975203 7.165021 3.033206 5.340026 4.910994 4.459128 8.070610 7.746962 7.761188 7.833688 8.311261 9.243255 5.942913 0.000000 4.925718 5.779925 4.458377 5.266001 1.691296 4.478692 5.587277 6.269961 5.724243 5.263905 3.002349 4.646705 2.844550 2.829798 5.011401 7.335050 5.787955 2.857774 5.375376 5.872249 3.901440 5.002040 6.934491 3.735179 5.361319 5.465845 5.434964 0.000000 5.658105 4.595640 1.695723 4.931582 4.499645 5.220168 4.505321 5.330703 2.766439 4.513476 2.876222 4.993751 4.009755 6.173675 6.208062 5.847364 6.866200 5.320153 3.820041 7.110150 6.273578 5.859951 6.318957 6.541983 7.919105 3.842656 2.868957 4.555625 0.000000 3.245102 3.517194 2.957239 5.223544 4.833891 2.601972 0.962940 5.215350 2.451828 3.227377 3.141721 3.481953 4.951477 6.105374 5.280964 3.620958 3.529802 4.267229 2.714329 5.987979 6.807005 6.789522 6.055849 7.987763 7.886657 5.337444 3.344602 6.036639 4.609311 0.000000 1.805475 6.331484 5.795372 5.154102 3.961035 2.950601 4.281878 7.715152 5.734090 3.901326 4.437914 4.910325 4.594459 3.819539 3.419185 6.792852 2.822071 3.141771 4.495782 3.774164 4.952964 5.855108 5.871598 6.403153 5.238997 6.385910 6.689740 5.527563 7.139674 4.267998 0.000000 2.952774 7.019582 6.842976 6.200029 4.764440 3.670107 5.148299 8.311865 6.844209 5.038535 5.426878 5.486187 5.576590 4.373805 4.290529 7.393715 3.049293 3.740065 5.643090 4.490091 5.649043 6.737517 6.838312 7.040099 5.685415 7.497181 7.596865 6.209574 8.202211 5.210176 1.152236 0.000000 CH3Mo6O21Pt(2-,2) 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 1118.7161000000003 AuxInfo=1/1/N:31,32;2;3;5;21;4;6;7;15;10;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.1,2.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:32nPtMoMoMoMoMoOO1O1O3OOO1OOO1O1OHHMoOO1O1O1O1OO1O1HC2O1/rB:;;;;s1;s6;s2;s3;s1s4;s3s5;s2s6;s5;s5;s4;s2;s6;s5s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;/rC:.6471,1.3356,1.3032;-4.6188,-.3273,-.3982;-1.8097,-2.1299,.1354;2.7039,-1.549,1.2433;.6429,.276,-1.7694;-1.8329,1.5723,.0786;-2.6705,.2654,1.3294;-5.6821,-.6173,-1.6986;-1.3435,-2.2562,1.7963;.9477,-.6597,1.9027;-.9678,-.7329,-.6595;-3.4326,.9595,-.9852;1.637,-.9467,-.8463;2.2006,1.2863,-1.9057;2.8935,.6576,.8922;-5.6047,.1582,.9081;-2.2624,3.1377,.4842;-.6567,1.618,-1.5103;.1869,-1.2666,1.9726;3.6484,1.0394,1.3512;3.6799,.0695,-1.298;4.0453,-1.428,-.1067;3.6156,-1.5816,2.681;4.0539,-.6462,-2.7935;4.9546,1.1602,-.9841;2.0126,-3.0967,1.1059;-3.6967,-1.9726,-.1017;.3685,-.3422,-3.3196;-1.38,-3.5793,-.633;-2.1997,.0166,2.1317;.5128,3.1096,.9953;.5517,4.2524,.8536;/R:/0/N:31,3,2,21,4,5,6,32,9,29,8,16,24,25,15,23,26,13,28,7,17,27,22,11,14,12,18,10,1/E:(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:1.2,8.1,9.1,10.1,11.1,12.1,13.1,14.1,16.1,17.1,18.1,19.1,21.1,28.3,29.3 0.1151241 0.0510630 0.0473244 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= 1087 1087 1087 1087 1087 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -2150.42513934447 -2150.42513934397 0.000000000499 -2150.42513934444 -0.000000000462 -2150.42513934 3 0.7561 1.795532051784e+03 -1.481842855048e+04 5.951356268508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761345454 LenY= 14760062898 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7561 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9803 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= 720000000 NMat= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.38D-13 1.01D-09 XBig12= 2.31D+03 9.24D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.38D-13 1.01D-09 XBig12= 1.97D+03 4.33D+00. 96 vectors produced by pass 2 Test12= 2.38D-13 1.01D-09 XBig12= 3.48D+01 3.98D-01. 96 vectors produced by pass 3 Test12= 2.38D-13 1.01D-09 XBig12= 1.44D+00 6.65D-02. 96 vectors produced by pass 4 Test12= 2.38D-13 1.01D-09 XBig12= 3.02D-02 9.04D-03. 96 vectors produced by pass 5 Test12= 2.38D-13 1.01D-09 XBig12= 4.29D-04 9.72D-04. 96 vectors produced by pass 6 Test12= 2.38D-13 1.01D-09 XBig12= 4.47D-06 1.16D-04. 92 vectors produced by pass 7 Test12= 2.38D-13 1.01D-09 XBig12= 4.26D-08 8.92D-06. 37 vectors produced by pass 8 Test12= 2.38D-13 1.01D-09 XBig12= 3.19D-10 7.74D-07. 13 vectors produced by pass 9 Test12= 2.38D-13 1.01D-09 XBig12= 2.78D-12 6.58D-08. 3 vectors produced by pass 10 Test12= 2.38D-13 1.01D-09 XBig12= 3.06D-14 7.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 817 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 365.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 461.505 1.737 332.391 4.752 5.765 303.569 946.827 7.954 895.516 50.397 42.755 855.427 -0.0212 -2.466 -0.880 -0.822 0.0915 0.8953 0.4360 0.0171 1.992 0.711 0.664 0.9314 -0.2318 0.2806 0.608 -0.5807 -0.5414 0.2536 -0.5041 0.8256 0.7523 0.6393 0.1592 -0.0072 -0.0031 0.0104 0.253 0.109 -0.363 0.09 0.039 -0.129 0.084 0.036 -0.121 2 Mo 95 0.2708 0.0194 0.9624 0.9624 0.0166 -0.2711 -0.0212 0.9997 -0.0141 -0.0027 -0.0022 0.0049 0.094 0.077 -0.171 0.033 0.028 -0.061 0.031 0.026 -0.057 3 Mo 95 0.0162 0.3818 0.9241 0.6315 0.7127 -0.3054 0.7752 -0.5885 0.2296 -9.0E-4 -8.0E-4 0.0017 0.031 0.028 -0.059 0.011 0.01 -0.021 0.01 0.009 -0.02 4 Mo 95 -0.238 -0.5008 0.8322 0.7528 0.4463 0.4839 -0.6137 0.7416 0.2708 -0.0105 7.0E-4 0.0098 0.366 -0.024 -0.342 0.131 -0.009 -0.122 0.122 -0.008 -0.114 5 Mo 95 -0.3018 0.93 0.21 0.7685 0.3676 -0.5238 0.5643 -0.0033 0.8256 -0.2579 0.1237 0.1341 9.007 -4.322 -4.685 3.214 -1.542 -1.672 3.004 -1.442 -1.563 6 Mo 95 -0.4406 0.7407 0.5072 -0.1325 -0.6124 0.7793 0.8879 0.2761 0.368 -0.0415 -0.0291 0.0706 3.003 2.102 -5.106 1.072 0.75 -1.822 1.002 0.701 -1.703 7 O 17 -0.122 0.5518 0.825 0.9414 -0.1991 0.2724 0.3146 0.8098 -0.4952 -0.0325 -0.029 0.0615 2.348 2.099 -4.447 0.838 0.749 -1.587 0.783 0.7 -1.483 8 O 17 0.9081 0.3191 0.2712 -0.3401 0.1843 0.9222 -0.2443 0.9296 -0.2759 -0.0022 -0.001 0.0032 0.161 0.072 -0.233 0.057 0.026 -0.083 0.054 0.024 -0.078 9 O 17 -0.2983 -0.0095 0.9544 0.9292 0.2254 0.2927 -0.2179 0.9742 -0.0584 -0.0061 -0.0022 0.0083 0.441 0.157 -0.597 0.157 0.056 -0.213 0.147 0.052 -0.199 10 O 17 0.9402 0.3386 -0.0378 0.1169 -0.2163 0.9693 -0.32 0.9157 0.2429 -0.0058 -0.0052 0.011 0.421 0.373 -0.793 0.15 0.133 -0.283 0.14 0.124 -0.265 11 O 17 -0.6619 0.7496 0.0079 0.7413 0.6529 0.1558 -0.1116 -0.109 0.9878 -0.0697 -0.0563 0.1259 5.04 4.073 -9.114 1.799 1.453 -3.252 1.681 1.359 -3.04 12 O 17 -0.0956 -0.4283 0.8985 0.9528 -0.3006 -0.0419 0.2881 0.8521 0.4369 -0.0136 -0.011 0.0245 0.982 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0.081487 0.187631 49 0.119625e+01 0.077821 0.179188 50 0.118751e+01 0.074638 0.171860 51 0.117212e+01 0.068973 0.158817 52 0.116529e+01 0.066433 0.152969 53 0.112622e+01 0.051624 0.118868 54 0.112209e+01 0.050027 0.115192 55 0.111140e+01 0.045872 0.105624 56 0.110731e+01 0.044269 0.101934 57 0.109039e+01 0.037581 0.086534 58 0.108444e+01 0.035205 0.081063 59 0.108415e+01 0.035089 0.080795 60 0.108060e+01 0.033664 0.077514 61 0.107601e+01 0.031818 0.073264 62 0.106746e+01 0.028353 0.065286 63 0.106294e+01 0.026509 0.061040 64 0.106215e+01 0.026187 0.060298 65 0.105857e+01 0.024721 0.056922 0.200000e+01 0.301030 0.693147 0.149961e+10 9.175980 21.128474 0.520342e+08 7.716289 17.767412 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2241 4.4544 4.2681 6.1732 -426.2257 -336.4988 -323.0591 9.2605 3.2889 4.5152 -64.2979 25.4290 38.8688 9.2605 3.2889 4.5152 189.6505 95.8368 122.9606 6.1823 55.1683 97.7343 -31.1294 61.2573 10.2654 40.2677 -17561.5990 -5323.4963 -3561.3197 18.8328 98.2772 90.4306 75.6273 36.4368 128.3191 -3289.3375 -3351.3755 -1386.1751 58.4497 1.4478 101.4990 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -2150.4251393 0.756051 0. 0.750032 1.742E-9 1.545E-5 0.111344 0.148035 -2150.2771043 -2150.2761601 -2150.3838883 -48.2158339,21.1441301,27.0717038,3.1176898,3.7248766,-5.2503927 C01 [X(C1H3Mo6O21Pt1)] 0.1026 -2.0463043 1.3041426 0.3096382 -0.4370087 0.1253985 -0.6211433 -0.3706612 0.3143981 0.0217575 0.1486278 -0.0891029 3.7728954 0.2894298 -0.3350877 0.1337845 2.1282487 -0.1054672 -0.076091 -0.0182645 1.9385629 2.542329 -0.112372 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