Gaussian 16 GINC-O0371 RABBANI15 Checking optimization ES64L-G16RevA.03 21-Sep-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 33 33 137 138 961 (5D, 7F) def2TZVP 93 93 C1[X(CH5Mo6O20Pt)] C1[X(CH5Mo6O20Pt)] UM06L def2TZVP FOpt #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1102.7167000000004 -2 2 AuxInfo=1/1/N:31;2;4;5;6;3;21;7;15;10;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.2;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:33nPtMoMoMoMoMoOO1O1O3OOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HC3HH/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;;s2;s6;s6;s10;s15;s14s15;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;s31;/rC:.279,-.831,.302;-4.336,-.321,-.199;-2.128,1.914,1.12;2.634,-2,.334;.872,2.702,-.908;-1.446,-1.952,-1.136;-1.954,.56,-.533;-5.809,-.97,.362;-2.929,3.405,.999;2.07,-.348,-1.059;-.373,2.467,.442;-3.258,-1.848,-.529;.335,1.772,-2.245;2.584,2.296,-.362;2.186,.108,1.287;-4.707,.56,-1.61;-1.207,-1.375,-2.718;-1.061,-3.607,-1.124;1.975,-.554,-1.995;2.251,.089,2.246;3.882,.838,-.069;4.269,-1.082,.232;2.46,-2.738,1.885;4.749,1.014,-1.523;4.842,1.537,1.146;2.656,-3.244,-.826;-3.733,.751,1.196;.868,4.343,-1.376;-1.664,1.669,2.734;-1.489,.929,-1.304;-.73,-1.586,1.93;-1.6,-.964,2.163;-1.071,-2.612,1.736;/R:/0/N:31,2,5,6,3,21,4,8,16,13,28,17,18,7,9,29,15,24,25,23,26,12,27,11,14,22,10,1/E:(8,9)(10,11)(12,13)(15,16)(18,19)(20,21)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,18.1,19.1,20.1,21.1,27.3 g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.33522475/Gau-11689.inp" -scrdir="/tmp/slurmtmp.33522475/" 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 33 195 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 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 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 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 7 10 10 14 15 15 21 21 21 31 31 4 6 15 31 8 12 16 27 7 9 11 27 29 10 15 22 23 26 11 13 14 28 12 17 18 30 15 19 21 20 21 22 24 25 32 33 2.6294 2.51 2.3428 2.0588 1.7046 1.8981 1.7043 1.8598 2.1438 1.6969 1.961 1.9835 1.6971 2.2333 2.3564 1.8779 1.7264 1.7011 1.8514 1.7149 1.8423 1.7064 1.9138 1.7008 1.6992 0.9731 2.3927 0.9631 1.9739 0.9614 2.2909 1.9816 1.702 1.6989 1.0946 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 6 15 8 8 8 12 12 16 7 7 7 7 9 9 9 11 11 27 1 1 1 1 10 10 10 15 15 15 22 22 23 11 11 11 13 13 14 1 1 1 12 12 17 3 4 3 2 5 1 1 1 4 4 10 20 14 14 14 14 15 15 15 22 22 24 4 2 1 1 32 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 10 11 12 14 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 22 27 31 31 31 6 31 31 31 12 16 27 16 27 27 9 11 27 29 11 27 29 27 29 29 10 22 23 26 22 23 26 22 23 26 23 26 26 13 14 28 14 28 28 12 17 18 17 18 18 30 19 5 6 21 10 20 21 20 21 21 21 15 22 24 25 22 24 25 24 25 25 21 3 32 33 33 115.0841 105.4437 87.2734 102.3248 103.9867 106.3302 104.6419 113.3005 114.2039 113.1794 122.5673 80.7283 74.0322 128.3095 98.628 97.8144 108.888 154.5228 97.1711 95.7475 55.7608 124.1815 96.3566 109.1728 79.8858 148.3334 96.8273 75.533 89.9951 158.8232 110.2137 108.0111 107.5372 106.8031 112.3851 108.6911 113.7378 107.876 107.1811 116.4052 106.5469 105.9757 114.1813 105.3794 107.7671 114.2188 118.2215 152.8376 129.5384 144.8702 58.1242 117.808 118.782 111.8942 84.5443 61.0702 123.1402 80.5846 150.0694 97.5725 100.0101 75.2811 156.3123 97.2458 97.4969 100.3498 106.2936 108.1718 124.8606 110.4558 110.7949 108.7615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 A77 A78 6 15 10 6 15 10 1 10 15 1 10 15 15 19 20 15 19 20 31 2 1 31 2 1 -1 -1 -1 -2 -2 -2 189.5982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.0864 175.9322 173.2796 181.3444 166.7716 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 6 6 6 6 31 31 31 31 4 4 4 31 31 31 12 12 12 17 17 17 18 18 18 31 31 31 4 4 6 6 15 15 8 16 27 8 12 16 9 11 27 29 7 9 27 29 7 9 11 29 1 22 23 26 22 22 23 23 26 26 1 10 15 23 26 13 14 28 11 13 28 1 17 18 5 5 5 5 1 1 1 1 4 4 4 4 10 10 10 10 20 20 20 20 14 15 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 4 4 4 4 4 4 4 4 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 15 15 15 31 31 31 31 31 31 12 12 12 27 27 27 7 7 7 7 11 11 11 11 27 27 27 27 10 10 10 10 15 15 15 15 15 15 22 22 22 22 22 11 11 11 14 14 14 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 10 22 23 26 10 22 23 26 12 17 18 12 17 18 10 20 21 10 20 21 10 20 21 10 20 21 32 33 32 33 32 33 6 6 6 3 3 3 30 30 30 30 5 5 5 5 2 2 2 2 19 19 19 19 20 21 20 21 20 21 21 21 21 21 21 3 3 3 21 21 21 2 2 2 15 22 24 25 14 22 24 25 14 22 24 25 14 22 24 25 14 22 24 25 4 4 4 4 92.9088 136.9372 -103.333 7.7505 -172.7999 -128.7714 -9.0416 102.0419 146.9283 -84.4179 30.1755 41.1413 169.7951 -75.6115 -152.9707 40.7919 -148.1624 -23.6815 170.081 -18.8732 88.4831 -77.7544 93.2914 163.2436 -3.528 170.6956 164.1755 -75.2373 -80.5364 40.0508 106.184 -133.2287 -178.2934 66.6972 -64.867 -174.7691 72.1941 -59.4287 59.9432 -34.421 149.0863 -126.2676 29.2009 -92.5945 37.0595 156.9734 -15.8622 105.8647 -23.9308 -144.1233 -110.9952 104.7397 -142.9664 -2.4159 -96.2707 27.3356 14.6368 138.2431 161.1386 -75.2551 -5.216 30.4907 -33.7935 -118.3369 124.446 -15.6488 -141.0396 100.4974 82.303 -39.2079 -158.3488 59.3928 -65.4625 176.4753 -57.0771 -20.6098 99.0402 -152.8482 75.0641 -87.0802 -12.329 174.0698 136.3171 -25.8272 48.924 -124.6773 82.2934 -79.8509 -5.0997 -178.7009 -111.0389 86.8167 161.568 -12.0333 -2.3755 34.9434 -122.0431 129.7956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1108 A 961 A 1594 1108 4637.6553310957 33 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 27 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00244 0.00267 0.00361 0.00462 0.00543 0.00584 0.00607 0.00907 0.00988 0.01140 0.01291 0.01606 0.01940 0.02339 0.02732 0.03052 0.03311 0.03783 0.04407 0.04431 0.04736 0.05404 0.06082 0.06658 0.06966 0.07090 0.08019 0.08275 0.09025 0.09620 0.10099 0.10347 0.10914 0.11318 0.11877 0.12279 0.12366 0.13209 0.13281 0.13726 0.14500 0.15067 0.15202 0.15603 0.15755 0.16330 0.16520 0.16713 0.17072 0.17641 0.17758 0.18511 0.18723 0.19040 0.19441 0.19801 0.19927 0.20103 0.20682 0.21004 0.21352 0.21982 0.23083 0.23386 0.24329 0.24969 0.25102 0.25937 0.26492 0.27039 0.27871 0.28877 0.32166 0.34213 0.34871 0.39264 0.43524 0.44241 0.44926 0.45289 0.45563 0.45856 0.45921 0.46259 0.46409 0.46495 0.46742 0.49642 0.53699 0.54907 0.55167 0.70288 -1.39417124e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 5.03902 4.97968 4.39754 3.66412 3.22263 3.58397 3.21996 3.53130 4.01386 3.20733 3.72229 3.74187 3.21380 4.30895 4.37107 3.55444 3.22738 3.21667 3.50114 3.23827 3.48975 3.22351 3.63349 3.23056 3.20419 1.83802 4.46234 1.81946 3.72575 1.81603 4.41521 3.73295 3.21182 3.21212 2.06696 2.05772 2.03226 2.12646 1.06824 2.22591 1.80504 1.85341 1.81591 1.97064 2.01737 1.97666 2.14320 1.40843 1.28921 2.23270 1.71709 1.71162 1.90382 2.69398 1.69321 1.67603 0.92419 2.13428 1.82884 1.83753 1.36410 2.66372 1.66414 1.34346 1.62373 2.71726 1.89023 1.88842 1.86966 1.86788 1.96496 1.89627 1.98295 1.88009 1.86871 2.26037 1.63765 1.86905 1.93507 1.84942 1.88256 2.02444 2.09086 2.60349 2.23355 2.50789 0.99240 2.08533 2.03124 1.93792 1.48140 1.04930 2.16532 1.40184 2.61361 1.71618 1.73165 1.30396 2.75324 1.67069 1.71723 1.74533 1.85653 1.90025 2.15906 2.10495 2.15508 1.97310 3.29415 3.04035 3.07773 3.01022 3.17936 2.93361 1.64247 2.31686 -1.81206 0.15698 2.88286 -2.72594 -0.57167 1.39737 2.80498 -1.36288 0.55718 0.82383 2.93916 -1.42397 -2.36174 0.99349 -2.26763 -0.26330 3.09194 -0.16918 1.63183 -1.29612 1.72594 2.97143 0.03781 3.12689 2.65201 -0.13146 -1.80069 1.69903 1.47228 -1.31118 -2.90694 1.38070 -0.93457 -3.05630 1.26083 -1.05165 1.03164 -0.60938 2.58986 -2.20941 0.76194 -1.36824 0.89016 2.98546 -0.27751 1.85011 -0.40925 -2.50793 -1.86650 1.84477 -2.57047 -0.03163 -1.72919 0.44573 0.15734 2.33226 2.71340 -1.39487 0.00771 0.54198 -0.56657 -2.11806 2.14409 -0.51964 -2.71047 1.50596 1.50243 -0.62445 -2.69790 0.71381 -1.27624 2.96880 -1.13564 -0.53231 1.61341 -2.78132 1.28137 -1.55937 -0.26060 2.99888 2.41322 -0.42752 0.87126 -2.15245 1.43146 -1.40929 -0.11051 -3.13422 -1.91541 1.52703 2.82580 -0.19790 -0.05199 0.56652 -2.19747 2.19413 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 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0.00003 0.00015 0.00083 -0.00006 -0.00003 0.00065 -0.00024 -0.00004 0.00064 -0.00025 -0.00021 0.00042 -0.00034 0.00023 0.00016 -0.00005 -0.00013 0.00011 0.00004 0.00043 0.00051 0.00043 -0.00005 -0.00006 -0.00007 -0.00005 -0.00031 0.00021 -0.00019 0.00086 0.00127 0.00199 0.00120 0.00001 -0.00043 -0.00115 -0.00039 -0.00028 -0.00010 -0.00003 -0.00012 0.00071 0.00006 0.00060 -0.00005 0.00090 0.00025 -0.00033 -0.00008 -0.00004 -0.00011 -0.00010 -0.00085 -0.00087 -0.00088 -0.00042 -0.00046 -0.00043 -0.00049 -0.00036 -0.00034 0.00034 0.00037 0.00013 0.00017 0.00007 0.00014 0.00038 0.00013 -0.00012 -0.00006 0.00019 -0.00006 -0.00007 -0.00000 0.00024 -0.00001 -0.00070 -0.00063 -0.00038 -0.00064 0.00009 0.00009 0.00033 0.00029 5.03866 4.97977 4.39738 3.66408 3.22264 3.58405 3.21994 3.53129 4.01400 3.20734 3.72224 3.74194 3.21380 4.30874 4.37130 3.55452 3.22737 3.21667 3.50120 3.23825 3.48975 3.22350 3.63343 3.23052 3.20416 1.83802 4.46223 1.81946 3.72574 1.81605 4.41495 3.73298 3.21184 3.21215 2.06700 2.05771 2.03202 2.12633 1.06815 2.22604 1.80500 1.85342 1.81585 1.97050 2.01758 1.97667 2.14280 1.40844 1.28916 2.23303 1.71725 1.71177 1.90387 2.69388 1.69314 1.67585 0.92428 2.13438 1.82870 1.83763 1.36424 2.66373 1.66408 1.34337 1.62381 2.71722 1.89013 1.88843 1.86968 1.86789 1.96500 1.89624 1.98294 1.88007 1.86870 2.26036 1.63766 1.86905 1.93493 1.84954 1.88255 2.02438 2.09070 2.60338 2.23354 2.50786 0.99246 2.08561 2.03147 1.93751 1.48142 1.04945 2.16477 1.40172 2.61350 1.71615 1.73174 1.30398 2.75302 1.67089 1.71722 1.74539 1.85656 1.90022 2.15900 2.10499 2.15513 1.97303 3.29419 3.04058 3.07807 3.01005 3.17935 2.93299 1.64256 2.31725 -1.81186 0.15718 2.88268 -2.72581 -0.57174 1.39730 2.80511 -1.36293 0.55712 0.82405 2.93919 -1.42394 -2.36159 0.99432 -2.26768 -0.26332 3.09259 -0.16941 1.63178 -1.29549 1.72569 2.97122 0.03823 3.12655 2.65224 -0.13130 -1.80074 1.69891 1.47239 -1.31115 -2.90651 1.38121 -0.93414 -3.05634 1.26077 -1.05172 1.03158 -0.60970 2.59006 -2.20960 0.76280 -1.36697 0.89216 2.98666 -0.27749 1.84968 -0.41041 -2.50832 -1.86679 1.84467 -2.57050 -0.03175 -1.72847 0.44580 0.15794 2.33221 2.71430 -1.39461 0.00738 0.54189 -0.56661 -2.11817 2.14399 -0.52049 -2.71134 1.50508 1.50201 -0.62491 -2.69832 0.71332 -1.27660 2.96846 -1.13529 -0.53194 1.61353 -2.78115 1.28144 -1.55924 -0.26021 2.99901 2.41310 -0.42758 0.87145 -2.15252 1.43139 -1.40929 -0.11026 -3.13423 -1.91611 1.52640 2.82542 -0.19855 -0.05191 0.56661 -2.19714 2.19442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001721 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.722015e-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 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 7 10 10 14 15 15 21 21 21 31 31 4 6 15 31 8 12 16 27 7 9 11 27 29 10 15 22 23 26 11 13 14 28 12 17 18 30 15 19 21 20 21 22 24 25 32 33 2.6665 2.6351 2.3271 1.939 1.7053 1.8966 1.7039 1.8687 2.124 1.6972 1.9697 1.9801 1.7007 2.2802 2.3131 1.8809 1.7079 1.7022 1.8527 1.7136 1.8467 1.7058 1.9228 1.7095 1.6956 0.9726 2.3614 0.9628 1.9716 0.961 2.3364 1.9754 1.6996 1.6998 1.0938 1.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 6 15 8 8 8 12 12 16 7 7 7 7 9 9 9 11 11 27 1 1 1 1 10 10 10 15 15 15 22 22 23 11 11 11 13 13 14 1 1 1 12 12 17 3 4 3 2 5 1 1 1 4 4 10 20 14 14 14 14 15 15 15 22 22 24 4 2 1 1 32 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 10 11 12 14 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 22 27 31 31 31 6 31 31 31 12 16 27 16 27 27 9 11 27 29 11 27 29 27 29 29 10 22 23 26 22 23 26 22 23 26 23 26 26 13 14 28 14 28 28 12 17 18 17 18 18 30 19 5 6 21 10 20 21 20 21 21 21 15 22 24 25 22 24 25 24 25 25 21 3 32 33 33 116.4399 121.8372 61.2059 127.5352 103.421 106.1927 104.044 112.9093 115.587 113.254 122.7962 80.6969 73.8661 127.9242 98.3818 98.0687 109.0808 154.3537 97.0139 96.0297 52.9521 122.2852 104.7851 105.2825 78.1572 152.6201 95.3481 76.9748 93.033 155.6873 108.302 108.1983 107.1235 107.0219 112.5838 108.6481 113.6144 107.7213 107.0689 129.5095 93.8302 107.0888 110.8713 105.964 107.8627 115.9921 119.7975 149.1693 127.9728 143.6917 56.8604 119.4803 116.3814 111.0345 84.8778 60.1205 124.0639 80.3195 149.7489 98.3299 99.216 74.7112 157.7488 95.7236 98.39 100.0002 106.3713 108.876 123.705 120.6045 123.4773 113.0503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 A76 A77 6 15 10 6 15 1 10 15 1 10 15 19 20 15 19 31 2 1 31 2 -1 -1 -1 -2 -2 188.7411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.1993 176.3408 172.4727 182.1639 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 6 6 6 6 31 31 31 31 4 4 4 31 31 31 12 12 12 17 17 17 18 18 18 31 31 31 4 4 6 6 15 15 8 16 27 8 12 16 9 11 27 29 7 9 27 29 7 9 11 29 1 22 23 26 22 22 23 23 26 26 1 10 15 23 26 13 14 28 11 13 28 1 17 18 5 5 5 5 1 1 1 1 4 4 4 4 10 10 10 10 20 20 20 20 14 15 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 4 4 4 4 4 4 4 4 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 15 15 15 31 31 31 31 31 31 12 12 12 27 27 27 7 7 7 7 11 11 11 11 27 27 27 27 10 10 10 10 15 15 15 15 15 15 22 22 22 22 22 11 11 11 14 14 14 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 10 22 23 26 10 22 23 26 12 17 18 12 17 18 10 20 21 10 20 21 10 20 21 10 20 21 32 33 32 33 32 33 6 6 6 3 3 3 30 30 30 30 5 5 5 5 2 2 2 2 19 19 19 19 20 21 20 21 20 21 21 21 21 21 21 3 3 3 21 21 21 2 2 2 15 22 24 25 14 22 24 25 14 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 1102.7167000000004 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4.788678 8.490729 6.268277 2.361368 3.647608 6.434227 4.435211 2.792283 0.000000 5.753209 1.703929 3.982024 8.218008 5.902217 4.227422 2.942627 2.726212 4.244030 6.817689 5.140341 3.002706 5.079275 7.542640 7.726982 0.000000 3.235475 4.132899 4.937897 4.735595 4.723168 1.709539 2.863415 5.565409 6.152240 3.524889 4.774733 2.993606 3.442261 5.539179 5.235700 4.244635 0.000000 3.527729 4.726517 5.951060 4.519629 6.650072 1.695585 4.268175 5.620301 7.488491 4.674734 6.196418 2.892291 5.812798 7.085972 5.619870 5.632206 2.752416 0.000000 2.755229 6.414729 5.549265 2.882409 3.485533 3.792103 4.186929 8.018315 6.749745 0.962818 4.321068 5.531172 2.755441 3.299708 3.320200 6.566463 2.989063 4.499014 0.000000 2.922314 7.459722 5.220691 2.805266 4.402787 5.532724 5.359558 8.829518 6.537116 3.310224 4.083252 6.916867 5.290855 3.453136 0.961000 8.293294 6.029295 6.127100 4.266479 0.000000 3.963085 8.424467 6.361361 3.137545 3.628416 6.199150 5.958554 10.038011 7.380337 2.353275 4.605851 7.847201 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8.999325 8.827601 2.969895 6.455346 6.250693 5.697257 5.540299 3.927333 8.347636 4.379641 3.900873 3.041454 4.489656 4.324324 2.904336 2.743378 4.858912 5.595131 0.000000 4.634323 1.868683 1.980115 7.286023 5.402623 4.148298 2.468794 2.819008 2.782971 6.368479 3.851353 3.185925 5.391297 6.771632 6.315321 2.984890 5.013383 5.545834 6.547556 6.577111 7.917723 8.533648 7.775844 8.994416 8.887694 7.906429 0.000000 5.418670 6.931929 4.488255 6.827180 1.705811 6.725951 4.753211 8.535678 4.335365 4.821786 2.891966 7.439448 2.761483 2.858203 5.217453 6.530820 6.099014 8.233945 4.989406 5.802152 4.791051 6.586015 8.047263 5.084450 5.466955 7.787993 6.243670 0.000000 4.027768 4.441535 1.700672 6.350777 4.595380 5.112838 3.441544 5.460898 2.767689 5.724680 2.755051 5.085052 5.396045 5.446756 4.729955 5.421206 6.007203 6.397497 6.277098 4.688090 6.549618 7.304868 6.569399 7.930913 7.073781 7.498016 2.742374 5.471113 0.000000 3.059311 3.239241 2.695992 5.394922 2.986552 2.857475 0.972641 4.944452 3.682024 3.724242 2.595584 3.330345 2.223224 4.418458 4.726185 3.208661 2.541997 4.525158 3.610098 5.423856 5.516131 6.293226 6.541952 6.167477 6.860369 5.813423 3.348890 4.146688 4.109790 0.000000 1.938969 4.069543 3.665417 4.040391 5.183385 2.404467 3.036193 5.158773 5.356548 4.145292 4.073651 3.196139 5.149832 5.621277 3.830526 5.359366 3.843302 3.089647 4.539720 4.042794 5.818278 5.662901 4.228733 7.089605 6.839326 4.647504 3.722387 6.736062 3.532768 3.670765 0.000000 2.667476 3.504580 2.950405 5.001141 5.244722 2.952036 2.807976 4.502364 4.588289 4.863995 3.826745 3.124835 5.348320 5.918550 4.389306 4.910600 4.362692 3.880456 5.265120 4.518336 6.414012 6.503564 5.152903 7.723885 7.338117 5.709223 2.808814 6.640955 2.697977 3.632452 1.093786 0.000000 2.697140 4.728500 4.675748 4.177312 6.197939 2.882388 4.052992 5.565324 6.353360 4.784948 5.128112 3.615302 6.131911 6.471149 4.362401 6.134590 4.451819 2.953155 5.176222 4.447885 6.412498 5.942447 4.011599 7.702488 7.370507 4.623736 4.508658 7.782168 4.341307 4.685925 1.088900 1.820642 0.000000 CH5Mo6O20Pt(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 0 1102.7167000000004 AuxInfo=1/1/N:31;2;4;5;6;21;3;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.2;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;/rA:33nPtMoMoMoMoMoOO1O1O3OOO1OO1O1O1O1HHMoOO1O1O1O1OO1O1HCHH/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1s6;s31;s31;/rC:.4264,-.8427,.5082;-4.4265,-.3483,-.3257;-2.249,1.7997,1.1454;2.8416,-1.9682,.4056;.7613,2.6378,-.808;-1.4972,-2.0708,-.8093;-2.0322,.4361,-.4687;-5.9549,-.9492,.1336;-2.9735,3.3244,.9697;2.0363,-.3182,-.9466;-.4282,2.2786,.5663;-3.4039,-1.9196,-.613;.2439,1.7333,-2.1685;2.5157,2.3161,-.3296;2.3831,.0916,1.3529;-4.6779,.5495,-1.7519;-.9923,-1.4752,-2.3301;-1.1536,-3.7305,-.7605;1.8002,-.5193,-1.8581;2.5426,.0787,2.3005;3.9016,.9182,-.2187;4.3972,-.9767,.0379;3.0346,-2.7251,1.9243;4.6145,1.1567,-1.743;4.9364,1.6499,.914;2.7116,-3.2041,-.7576;-3.8983,.7042,1.1253;.6471,4.2916,-1.21;-1.8842,1.5433,2.7865;-1.5186,.7554,-1.2304;-1.031,-1.6382,1.5096;-1.8258,-1.0136,1.9273;-.9755,-2.6228,1.9712;/R:/0/N:31,5,21,2,6,3,4,13,28,24,25,8,16,17,18,7,9,29,23,26,14,12,11,27,22,10,1;15/E:(8,9)(10,11)(12,13)(14,15)(17,18)(19,20);/CRV:8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,26.3;1.1 0.1126524 0.0547370 0.0429578 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= 1086 1086 1086 1086 1086 MxSgAt= 33 MxSgA2= 33. 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= 1083 1083 1083 1083 1083 MxSgAt= 33 MxSgA2= 33. 1 0.7586 -0.0543 -6.320 -2.255 -2.108 -0.5268 0.8183 0.2298 0.0368 4.285 1.529 1.429 -0.4169 -0.4844 0.7691 0.2368 0.9687 0.0747 -0.4806 0.05 0.8755 0.8444 -0.2432 0.4774 -0.0016 -0.0016 0.0032 0.056 0.055 -0.11 0.02 0.019 -0.039 0.019 0.018 -0.037 2 Mo 95 0.8848 0.4407 0.1516 -0.2225 0.1136 0.9683 -0.4095 0.8904 -0.1985 -0.0022 -0.0019 0.0042 0.078 0.068 -0.145 0.028 0.024 -0.052 0.026 0.023 -0.049 3 Mo 95 0.3997 0.8782 0.2627 0.3216 -0.4027 0.857 0.8584 -0.2581 -0.4434 -0.0035 -0.0019 0.0054 0.123 0.066 -0.189 0.044 0.023 -0.067 0.041 0.022 -0.063 4 Mo 95 0.9057 -0.37 -0.2069 0.3555 0.3966 0.8464 0.2311 0.8401 -0.4908 -0.0012 -0.001 0.0022 0.042 0.036 -0.078 0.015 0.013 -0.028 0.014 0.012 -0.026 5 Mo 95 0.7715 -0.6214 -0.1364 0.5566 0.7632 -0.3283 0.3081 0.1774 0.9347 -0.0044 -0.0017 0.0061 0.154 0.06 -0.214 0.055 0.021 -0.076 0.051 0.02 -0.072 6 Mo 95 0.3266 0.7892 0.5201 -0.5502 -0.2887 0.7836 0.7685 -0.5421 0.3399 -0.0151 -0.0131 0.0282 1.093 0.951 -2.043 0.39 0.339 -0.729 0.365 0.317 -0.682 7 O 17 0.186 0.9682 -0.1674 -0.4188 0.2323 0.8779 0.8888 -0.0932 0.4486 -0.0011 -7.0E-4 0.0018 0.083 0.049 -0.132 0.03 0.018 -0.047 0.028 0.016 -0.044 8 O 17 0.48 0.2733 0.8336 0.6531 0.5232 -0.5476 -0.5858 0.8072 0.0726 -0.0011 -9.0E-4 0.002 0.077 0.065 -0.142 0.027 0.023 -0.051 0.026 0.022 -0.047 9 O 17 0.6925 0.4655 -0.5512 -0.0485 0.7922 0.6083 0.7198 -0.3945 0.5712 -0.0226 8.0E-4 0.0218 1.633 -0.054 -1.578 0.583 -0.019 -0.563 0.545 -0.018 -0.526 10 O 17 0.2769 0.3113 0.9091 0.96 -0.05 -0.2753 -0.0402 0.949 -0.3127 -0.0017 -0.0014 0.0032 0.126 0.104 -0.229 0.045 0.037 -0.082 0.042 0.035 -0.077 11 O 17 -0.3363 0.5995 0.7263 0.3482 0.7957 -0.4955 0.875 -0.0862 0.4764 -0.0056 -0.0016 0.0073 0.405 0.119 -0.525 0.145 0.043 -0.187 0.135 0.04 -0.175 12 O 17 -0.0018 0.7412 0.6713 0.9619 -0.1822 0.2039 -0.2734 -0.6461 0.7126 -0.0024 -0.0021 0.0045 0.175 0.153 -0.328 0.062 0.055 -0.117 0.058 0.051 -0.11 13 O 17 -0.6869 0.6889 0.2317 0.4451 0.1467 0.8834 0.5745 0.7099 -0.4074 -0.0011 -9.0E-4 0.0021 0.083 0.067 -0.15 0.03 0.024 -0.054 0.028 0.022 -0.05 14 O 17 -0.381 0.9142 -0.1377 -0.0985 0.108 0.9893 0.9193 0.3905 0.049 -0.0369 -0.0345 0.0714 2.671 2.495 -5.166 0.953 0.89 -1.843 0.891 0.832 -1.723 15 O 17 -0.3113 0.6122 0.7268 0.4252 -0.5942 0.6827 0.8499 0.5216 -0.0754 -0.0021 8.0E-4 0.0013 0.153 -0.057 -0.096 0.055 -0.02 -0.034 0.051 -0.019 -0.032 16 O 17 0.6888 0.7249 -0.009 0.683 -0.6531 -0.3269 0.2429 -0.219 0.945 -0.0136 0.0027 0.0109 0.986 -0.197 -0.789 0.352 -0.07 -0.281 0.329 -0.066 -0.263 17 O 17 0.6927 0.2163 0.688 -0.3015 0.9535 0.0037 -0.6552 -0.21 0.7257 -0.0056 -6.0E-4 0.0063 0.407 0.047 -0.454 0.145 0.017 -0.162 0.136 0.016 -0.152 18 O 17 0.7282 0.3428 0.5935 -0.2841 0.939 -0.1937 -0.6237 -0.0276 0.7812 -0.0023 -0.0016 0.004 -1.252 -0.871 2.123 -0.447 -0.311 0.758 -0.418 -0.29 0.708 19 H 1 -0.5021 0.8632 0.053 -0.1276 -0.1346 0.9826 0.8554 0.4866 0.1778 -0.0067 -2.0E-4 0.0069 -3.577 -0.086 3.663 -1.276 -0.031 1.307 -1.193 -0.029 1.222 20 H 1 -0.4106 0.9114 0.0284 0.3888 0.1468 0.9096 0.8248 0.3845 -0.4146 -0.0013 -9.0E-4 0.0022 0.046 0.032 -0.078 0.016 0.012 -0.028 0.015 0.011 -0.026 21 Mo 95 -0.1005 0.9902 -0.0966 0.8462 0.034 -0.5319 0.5234 0.1352 0.8413 -0.006 -5.0E-4 0.0065 0.434 0.034 -0.467 0.155 0.012 -0.167 0.145 0.011 -0.156 22 O 17 0.4544 0.8761 0.1611 0.2781 -0.3114 0.9087 0.8463 -0.3681 -0.3852 -0.0064 -0.0046 0.0111 0.464 0.335 -0.8 0.166 0.12 -0.285 0.155 0.112 -0.267 23 O 17 -0.6524 0.6889 -0.3161 0.6827 0.7152 0.1498 -0.3293 0.118 0.9368 -0.0019 -0.001 0.0028 0.134 0.07 -0.204 0.048 0.025 -0.073 0.045 0.023 -0.068 24 O 17 -0.5129 0.6747 -0.5308 0.6824 0.6956 0.2247 -0.5208 0.247 0.8172 -0.0019 0.0 0.0018 0.136 -0.003 -0.133 0.048 -0.001 -0.048 0.045 -0.001 -0.044 25 O 17 0.6655 0.5885 0.459 -0.4527 -0.1707 0.8752 -0.5934 0.7902 -0.1528 -0.0028 -0.0011 0.0039 0.201 0.082 -0.283 0.072 0.029 -0.101 0.067 0.028 -0.094 26 O 17 0.4323 0.8766 -0.2113 0.3132 0.0738 0.9468 0.8456 -0.4755 -0.2426 -0.0028 -0.0021 0.0049 0.205 0.15 -0.355 0.073 0.054 -0.127 0.068 0.05 -0.118 27 O 17 0.9493 -0.295 -0.1084 0.2103 0.3399 0.9166 0.2335 0.893 -0.3848 -7.0E-4 -1.0E-4 7.0E-4 0.047 0.004 -0.052 0.017 0.001 -0.018 0.016 0.001 -0.017 28 O 17 0.7962 0.424 -0.4317 0.4093 0.1482 0.9003 -0.4457 0.8935 0.0555 -0.0034 -0.0019 0.0053 0.245 0.136 -0.381 0.087 0.048 -0.136 0.082 0.045 -0.127 29 O 17 0.3354 0.7999 0.4976 0.902 -0.1203 -0.4146 0.2718 -0.588 0.7619 -0.0034 -0.0013 0.0047 -1.821 -0.693 2.515 -0.65 -0.247 0.897 -0.608 -0.231 0.839 30 H 1 -0.3453 0.9048 0.2493 0.661 0.4231 -0.6197 0.6662 0.0492 0.7441 -0.4454 -0.4312 0.8767 -59.773 -57.865 117.638 -21.329 -20.648 41.976 -19.938 -19.302 39.24 31 C 13 0.4637 0.7577 -0.4592 0.3323 0.3317 0.8829 0.8213 -0.562 -0.098 -0.0588 -0.0065 0.0653 -31.395 -3.471 34.866 -11.202 -1.239 12.441 -10.472 -1.158 11.63 32 H 1 -4.03746135e-02 -2.81891530e-01 4.57525952e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 1 1 0.006828177 -0.002820292 0.017316905 -0.000393559 0.000689358 -0.000495945 0.000482577 -0.001125554 -0.001904601 -0.003638760 -0.008985187 0.019700765 0.000345100 -0.000042653 0.000052995 -0.002613044 -0.000849019 0.002895765 -0.000780498 0.000880479 -0.000795640 0.000332077 0.000052752 -0.000104726 -0.000225134 0.000298131 0.000131776 -0.006695886 0.000301001 -0.001146700 -0.000315147 0.000039519 0.000208809 0.000729645 -0.000873084 -0.001568801 -0.000021398 0.000035156 0.000033892 -0.000777902 0.000484038 -0.000249897 -0.001020204 0.001839630 0.000205388 0.000137020 -0.000493202 0.000644546 0.000218625 -0.000438806 0.001457193 -0.000480407 0.001457668 -0.000493250 0.000386377 0.000470773 0.000321398 0.001201216 -0.000886568 -0.000470217 0.002894629 -0.002219600 0.000695095 0.001545874 0.002949445 -0.000330863 0.006590246 0.004612959 -0.013663080 -0.000526265 0.000261544 0.000300353 -0.000510078 0.000205111 -0.000369213 -0.000507983 -0.001446951 -0.001577113 0.000021667 0.000339001 0.000272518 -0.000050599 -0.000045386 -0.000040899 0.000190366 0.000360655 0.001320410 -0.000314546 0.000133300 0.000252085 -0.014785898 0.004265972 -0.047981840 0.003789043 0.002481611 0.012658407 0.007964669 -0.001931801 0.012724480 0.047981840 0.006480951 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 0.7586 0.7585 0.7590 0.7586 0.7580 0.7572 0.7573 0.7567 0.7567 0.7564 0.7567 0.7565 0.7564 0.7564 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 open 1 1 1 -2076.28341221753 -2076.28341377218 -0.000001554647 -2076.28341286155 0.000000910624 -2076.28341381157 -0.000000950018 -2076.28341383073 -0.000000019156 -2076.28341383634 -0.000000005609 -2076.28341383807 -0.000000001738 -2076.28341383824 -0.000000000162 -2076.28341383823 0.000000000004 -2076.28341384 9 0.7563 1.721523978049e+03 -1.405826546509e+04 5.630455782338e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761454443 LenY= 14760225671 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. 0.7563 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) -0.0927 -10.794 -3.851 -3.600 -0.4983 0.8607 -0.1046 0.0706 8.218 2.932 2.741 0.8612 0.5053 0.0553 0.5764 0.7934 -0.1958 -0.0873 0.298 0.9506 0.8125 -0.5308 0.2411 -0.0025 -0.0017 0.0041 0.086 0.059 -0.145 0.031 0.021 -0.052 0.029 0.02 -0.048 2 Mo 95 -0.382 -0.2428 0.8917 0.8322 0.3292 0.4461 -0.4018 0.9125 0.0763 -0.0019 -0.0019 0.0039 0.068 0.067 -0.135 0.024 0.024 -0.048 0.023 0.022 -0.045 3 Mo 95 -0.0041 -0.2557 0.9668 0.427 0.8737 0.2329 0.9042 -0.4137 -0.1056 -0.0039 -0.0023 0.0062 0.137 0.079 -0.216 0.049 0.028 -0.077 0.046 0.026 -0.072 4 Mo 95 0.762 -0.3689 -0.5322 0.614 0.1507 0.7748 0.2056 0.9172 -0.3414 -0.0014 -0.0011 0.0025 0.05 0.038 -0.089 0.018 0.014 -0.032 0.017 0.013 -0.03 5 Mo 95 -0.5062 0.8111 -0.2931 0.8388 0.5421 0.0514 -0.2006 0.2199 0.9547 -0.0406 0.0027 0.038 1.419 -0.093 -1.326 0.506 -0.033 -0.473 0.473 -0.031 -0.442 6 Mo 95 0.8887 0.2641 -0.3748 0.323 0.2196 0.9206 -0.3255 0.9392 -0.1098 -0.0088 -0.0077 0.0165 0.638 0.558 -1.196 0.228 0.199 -0.427 0.213 0.186 -0.399 7 O 17 -0.0624 0.985 0.1607 0.0986 -0.1541 0.9831 0.9932 0.0772 -0.0875 -0.0022 -0.0011 0.0033 0.158 0.078 -0.236 0.056 0.028 -0.084 0.053 0.026 -0.079 8 O 17 -0.3946 -0.2379 0.8876 -0.0283 0.9686 0.247 0.9184 -0.0724 0.3889 -0.0013 6.0E-4 7.0E-4 0.092 -0.044 -0.048 0.033 -0.016 -0.017 0.031 -0.015 -0.016 9 O 17 0.7474 0.2885 -0.5985 -0.3051 0.9492 0.0765 0.5902 0.1254 0.7975 -0.0162 0.0017 0.0145 1.173 -0.124 -1.049 0.418 -0.044 -0.374 0.391 -0.041 -0.35 10 O 17 0.0355 0.0554 0.9978 0.9981 0.048 -0.0381 -0.05 0.9973 -0.0536 -0.002 -0.0017 0.0037 0.145 0.122 -0.267 0.052 0.044 -0.095 0.048 0.041 -0.089 11 O 17 -0.304 0.8934 -0.3307 0.9452 0.3262 0.0125 -0.1191 0.3087 0.9437 -0.0429 -0.0339 0.0768 3.104 2.456 -5.56 1.108 0.876 -1.984 1.035 0.819 -1.855 12 O 17 0.8928 -0.3606 -0.2698 0.4389 0.5621 0.701 0.1012 0.7443 -0.6602 -0.0017 -0.001 0.0027 0.122 0.073 -0.195 0.044 0.026 -0.07 0.041 0.024 -0.065 13 O 17 -0.5259 0.5518 0.6472 0.6457 -0.2363 0.7261 0.5536 0.7998 -0.232 -0.0015 -0.001 0.0026 0.112 0.076 -0.187 0.04 0.027 -0.067 0.037 0.025 -0.063 14 O 17 -0.1032 -0.1462 0.9839 -0.4313 0.8979 0.0881 0.8963 0.4152 0.1557 -0.084 -0.0824 0.1664 6.078 5.961 -12.039 2.169 2.127 -4.296 2.027 1.988 -4.016 15 O 17 0.4904 0.7284 -0.4785 0.7434 -0.0632 0.6658 -0.4548 0.6822 0.5725 -0.0092 -0.0056 0.0148 0.666 0.407 -1.073 0.238 0.145 -0.383 0.222 0.136 -0.358 16 O 17 0.5891 -0.1461 0.7947 0.6176 -0.5529 -0.5594 0.5212 0.8203 -0.2354 -0.2073 -0.1875 0.3948 14.998 13.57 -28.568 5.352 4.842 -10.194 5.003 4.526 -9.529 17 O 17 0.2169 0.0269 0.9758 0.9753 -0.0495 -0.2154 0.0425 0.9984 -0.037 -0.0249 0.0037 0.0212 1.8 -0.266 -1.534 0.642 -0.095 -0.547 0.6 -0.089 -0.512 18 O 17 -0.2894 0.957 -0.0207 0.713 0.2299 0.6624 -0.6387 -0.177 0.7488 -0.0032 -0.0022 0.0054 -1.715 -1.167 2.882 -0.612 -0.416 1.028 -0.572 -0.389 0.961 19 H 1 -0.4324 0.898 0.0815 0.7834 0.4189 -0.4591 0.4464 0.1346 0.8846 -0.0088 -4.0E-4 0.0092 -4.72 -0.195 4.915 -1.684 -0.07 1.754 -1.574 -0.065 1.64 20 H 1 -0.4003 0.8944 0.1996 0.35 -0.0521 0.9353 0.8469 0.4442 -0.2922 -0.0018 -7.0E-4 0.0026 0.064 0.025 -0.089 0.023 0.009 -0.032 0.021 0.008 -0.03 21 Mo 95 -0.1409 0.8806 0.4524 0.7155 0.4065 -0.5682 0.6843 -0.2436 0.6873 -0.0058 -8.0E-4 0.0065 0.417 0.056 -0.473 0.149 0.02 -0.169 0.139 0.019 -0.158 22 O 17 -0.344 0.3649 0.8652 0.5957 0.7971 -0.0993 0.7258 -0.4812 0.4915 -0.0026 -0.0016 0.0042 0.188 0.119 -0.307 0.067 0.043 -0.11 0.063 0.04 -0.102 23 O 17 0.7499 -0.2427 0.6154 0.2859 0.9578 0.0292 -0.5966 0.1541 0.7876 -0.0025 -6.0E-4 0.0031 0.18 0.045 -0.225 0.064 0.016 -0.08 0.06 0.015 -0.075 24 O 17 -0.4942 0.8079 -0.3209 0.7969 0.5686 0.2042 -0.3474 0.1548 0.9248 -0.0047 -0.0027 0.0074 0.341 0.194 -0.535 0.122 0.069 -0.191 0.114 0.065 -0.178 25 O 17 0.672 0.1804 0.7182 0.3239 0.8006 -0.5042 0.6659 -0.5714 -0.4796 -0.0064 -0.0028 0.0092 0.462 0.202 -0.664 0.165 0.072 -0.237 0.154 0.067 -0.221 26 O 17 0.3226 -0.1421 0.9358 0.8324 0.5132 -0.2091 -0.4505 0.8464 0.2839 -0.0038 -0.0029 0.0068 0.277 0.213 -0.49 0.099 0.076 -0.175 0.093 0.071 -0.164 27 O 17 0.9164 -0.2207 -0.3338 0.3961 0.3812 0.8353 0.0571 0.8978 -0.4367 -7.0E-4 -4.0E-4 0.0011 0.051 0.031 -0.082 0.018 0.011 -0.029 0.017 0.01 -0.027 28 O 17 0.8837 0.4585 -0.094 0.1331 -0.0537 0.9896 -0.4487 0.8871 0.1085 -0.0048 -0.0042 0.009 0.349 0.301 -0.649 0.124 0.107 -0.232 0.116 0.1 -0.217 29 O 17 0.9121 0.3907 0.1245 -0.3038 0.4399 0.8451 -0.2755 0.8086 -0.5199 -0.0031 -0.0019 0.005 -1.646 -1.001 2.647 -0.587 -0.357 0.944 -0.549 -0.334 0.883 30 H 1 -0.5004 0.8656 -0.0145 0.7059 0.3982 -0.5858 0.5013 0.3034 0.8103 -0.2991 -0.2948 0.5939 -40.131 -39.565 79.696 -14.32 -14.118 28.438 -13.386 -13.197 26.584 31 C 13 0.3718 0.7991 -0.4724 0.5501 0.2202 0.8056 0.7478 -0.5594 -0.3577 -0.0428 0.0011 0.0418 -22.856 0.562 22.294 -8.155 0.2 7.955 -7.624 0.187 7.436 32 H 1 PT466244.100S 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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) 0 2-A -2076.2834138 0.756339 0. 0.750028 4.735E-9 1.415E-5 -45.0088491,4.6573115,40.3515376,3.3865441,0.0258979,-0.248114 C01 [X(C1H5Mo6O20Pt1)] 0.2952748 -0.5662025 0.9707387 0.000038044 0.000001245 0.000026355 0.000008267 0.000008239 0.000010947 0.000021397 0.000023187 0.000034022 -0.000061833 -0.000026734 0.000018257 0.000017180 -0.000003151 -0.000002983 -0.000010024 -0.000005790 -0.000003709 -0.000001580 -0.000004165 -0.000027496 -0.000007484 0.000012333 0.000000741 0.000004378 0.000005862 0.000000859 -0.000011408 0.000005196 -0.000001422 -0.000011651 -0.000013284 0.000005712 0.000004724 0.000016083 -0.000020152 0.000003244 0.000008107 0.000004281 -0.000007682 -0.000011063 0.000013882 -0.000024778 0.000004123 -0.000038483 0.000000710 0.000004545 -0.000005116 -0.000014657 -0.000000666 0.000004668 0.000003194 0.000011043 -0.000005905 0.000007484 -0.000006172 0.000001269 0.000023004 -0.000012360 -0.000001942 0.000012416 0.000011887 0.000026894 0.000011681 -0.000010932 -0.000001390 -0.000005797 -0.000001772 -0.000025773 -0.000000017 -0.000007756 0.000000676 0.000006126 -0.000008346 0.000001794 0.000000145 -0.000002850 -0.000010370 -0.000006685 0.000000888 0.000008130 0.000004584 0.000000414 0.000007148 -0.000000967 0.000000112 -0.000000829 0.000004315 0.000008384 0.000011088 0.000006848 0.000005452 -0.000030153 -0.000009283 -0.000009753 0.000004286 -0.000003894 -0.000002305 -0.000005283 1102.7167000000004 AuxInfo=1/1/N:31;2;4;5;6;21;3;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.2;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;/rA:33nPtMoMoMoMoMoOO1O1O3OOO1OO1O1O1O1HHMoOO1O1O1O1OO1O1HCHH/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1s6;s31;s31;/rC:.4223,-.8276,.4818;-4.4151,-.2173,-.3645;-2.1961,1.8674,1.1353;2.8123,-2.0055,.3769;.8395,2.6572,-.7989;-1.523,-1.9997,-.8545;-2.0035,.515,-.4912;-5.9583,-.7884,.0834;-2.8859,3.4095,.972;2.049,-.325,-.962;-.3629,2.3112,.5675;-3.4267,-1.808,-.6636;.3073,1.7778,-2.17;2.5845,2.292,-.3174;2.3961,.0547,1.3427;-4.6411,.6998,-1.7828;-.9993,-1.4007,-2.3675;-1.2166,-3.667,-.8208;1.812,-.5118,-1.8762;2.5517,.029,2.2907;3.9385,.8625,-.2153;4.3909,-1.0454,.0245;2.9826,-2.7813,1.8888;4.6623,1.0999,-1.7346;4.985,1.56,.9282;2.6593,-3.2269,-.7988;-3.8693,.8091,1.0985;.7636,4.317,-1.1851;-1.8433,1.5869,2.7752;-1.48,.8302,-1.2479;-1.0562,-1.6002,1.4702;-1.8385,-.9621,1.8911;-1.0243,-2.5902,1.9224;/R:/0/N:31,5,21,2,6,3,4,13,28,24,25,8,16,17,18,7,9,29,23,26,14,12,11,27,22,10,1;15/E:(8,9)(10,11)(12,13)(14,15)(17,18)(19,20);/CRV:8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,26.3;1.1 Gaussian 16 GINC-O0371 RABBANI15 Checking optimization ES64L-G16RevA.03 93 C1[X(CH5Mo6O20Pt)] 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 0 1102.7167000000004 AuxInfo=1/1/N:31;2;4;5;6;21;3;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.2;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;/rA:33nPtMoMoMoMoMoOO1O1O3OOO1OO1O1O1O1HHMoOO1O1O1O1OO1O1HCHH/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1s6;s31;s31;/rC:.4223,-.8276,.4818;-4.4151,-.2173,-.3645;-2.1961,1.8674,1.1353;2.8123,-2.0055,.3769;.8395,2.6572,-.7989;-1.523,-1.9997,-.8545;-2.0035,.515,-.4912;-5.9583,-.7884,.0834;-2.8859,3.4095,.972;2.049,-.325,-.962;-.3629,2.3112,.5675;-3.4267,-1.808,-.6636;.3073,1.7778,-2.17;2.5845,2.292,-.3174;2.3961,.0547,1.3427;-4.6411,.6998,-1.7828;-.9993,-1.4007,-2.3675;-1.2166,-3.667,-.8207;1.812,-.5118,-1.8762;2.5517,.029,2.2907;3.9385,.8625,-.2153;4.3909,-1.0454,.0245;2.9826,-2.7813,1.8888;4.6623,1.0999,-1.7346;4.985,1.56,.9282;2.6593,-3.2269,-.7988;-3.8693,.8091,1.0985;.7636,4.317,-1.1851;-1.8433,1.5869,2.7752;-1.48,.8302,-1.2479;-1.0562,-1.6002,1.4702;-1.8385,-.9621,1.8911;-1.0243,-2.5902,1.9224;/R:/0/N:31,5,21,2,6,3,4,13,28,24,25,8,16,17,18,7,9,29,23,26,14,12,11,27,22,10,1;15/E:(8,9)(10,11)(12,13)(14,15)(17,18)(19,20);/CRV:8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,26.3;1.1 Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 195 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 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 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 1.0078250 1.0078250 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 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 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 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 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 7 10 10 14 15 15 21 21 21 31 31 4 6 15 31 8 12 16 27 7 9 11 27 29 10 15 22 23 26 11 13 14 28 12 17 18 30 15 19 21 20 21 22 24 25 32 33 2.6665 2.6351 2.3271 1.939 1.7053 1.8966 1.7039 1.8687 2.124 1.6972 1.9697 1.9801 1.7007 2.2802 2.3131 1.8809 1.7079 1.7022 1.8527 1.7136 1.8467 1.7058 1.9228 1.7095 1.6956 0.9726 2.3614 0.9628 1.9716 0.961 2.3364 1.9754 1.6996 1.6998 1.0938 1.0889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 6 15 8 8 8 12 12 16 7 7 7 7 9 9 9 11 11 27 1 1 1 1 10 10 10 15 15 15 22 22 23 11 11 11 13 13 14 1 1 1 12 12 17 3 4 3 2 5 1 1 1 4 4 10 20 14 14 14 14 15 15 15 22 22 24 4 2 1 1 32 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 10 11 12 14 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 22 27 31 31 31 6 31 31 31 12 16 27 16 27 27 9 11 27 29 11 27 29 27 29 29 10 22 23 26 22 23 26 22 23 26 23 26 26 13 14 28 14 28 28 12 17 18 17 18 18 30 19 5 6 21 10 20 21 20 21 21 21 15 22 24 25 22 24 25 24 25 25 21 3 32 33 33 116.4399 121.8372 61.2059 127.5352 103.421 106.1927 104.044 112.9093 115.587 113.254 122.7962 80.6969 73.8661 127.9242 98.3818 98.0687 109.0808 154.3537 97.0139 96.0297 52.9521 122.2852 104.7851 105.2825 78.1572 152.6201 95.3481 76.9748 93.033 155.6873 108.302 108.1983 107.1235 107.0219 112.5838 108.6481 113.6144 107.7213 107.0689 129.5095 93.8302 107.0888 110.8713 105.964 107.8627 115.9921 119.7975 149.1693 127.9728 143.6917 56.8604 119.4803 116.3814 111.0345 84.8778 60.1205 124.0639 80.3195 149.7489 98.3299 99.216 74.7112 157.7488 95.7236 98.39 100.0002 106.3713 108.876 123.705 120.6045 123.4773 113.0503 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 A75 A76 A77 A78 6 15 10 6 15 10 1 10 15 1 10 15 15 19 20 15 19 20 31 2 1 31 2 1 -1 -1 -1 -2 -2 -2 188.7411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.1993 176.3408 172.4727 182.1639 168.0837 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 6 6 6 6 31 31 31 31 4 4 4 31 31 31 12 12 12 17 17 17 18 18 18 31 31 31 4 4 6 6 15 15 8 16 27 8 12 16 9 11 27 29 7 9 27 29 7 9 11 29 1 22 23 26 22 22 23 23 26 26 1 10 15 23 26 13 14 28 11 13 28 1 17 18 5 5 5 5 1 1 1 1 4 4 4 4 10 10 10 10 20 20 20 20 14 15 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 4 4 4 4 4 4 4 4 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 15 15 15 31 31 31 31 31 31 12 12 12 27 27 27 7 7 7 7 11 11 11 11 27 27 27 27 10 10 10 10 15 15 15 15 15 15 22 22 22 22 22 11 11 11 14 14 14 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 10 22 23 26 10 22 23 26 12 17 18 12 17 18 10 20 21 10 20 21 10 20 21 10 20 21 32 33 32 33 32 33 6 6 6 3 3 3 30 30 30 30 5 5 5 5 2 2 2 2 19 19 19 19 20 21 20 21 20 21 21 21 21 21 21 3 3 3 21 21 21 2 2 2 15 22 24 25 14 22 24 25 14 22 24 25 14 22 24 25 14 22 24 25 4 4 4 4 94.1066 132.7461 -103.8233 8.9941 165.1759 -156.1847 -32.754 80.0634 160.7135 -78.087 31.9243 47.2018 168.4012 -81.5874 -135.318 56.9228 -129.9254 -15.0858 177.1551 -9.6931 93.4967 -74.2625 98.8893 170.2504 2.1666 179.1575 151.9488 -7.5319 -103.1719 97.3474 84.3554 -75.1253 -166.5552 79.1085 -53.5467 -175.1129 72.2403 -60.255 59.1084 -34.9151 148.3878 -126.5899 43.6559 -78.3942 51.0026 171.0542 -15.9 106.0034 -23.4485 -143.6938 -106.9428 105.6975 -147.277 -1.812 -99.075 25.5386 9.0151 133.6288 155.4665 -79.9199 0.442 31.053 -32.4622 -121.3557 122.8473 -29.7732 -155.2983 86.2852 86.0828 -35.7783 -154.5781 40.8983 -73.1232 170.0997 -65.0671 -30.4991 92.4414 -159.3578 73.4172 -89.3455 -14.9311 171.8232 138.2676 -24.4951 49.9193 -123.3264 82.0166 -80.7461 -6.3317 -179.5775 -109.745 87.4923 161.9067 -11.339 -2.979 32.4593 -125.9059 125.7145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00119 0.00170 0.00189 0.00283 0.00385 0.00468 0.00502 0.00568 0.00699 0.00730 0.00899 0.00910 0.01256 0.01396 0.01496 0.01641 0.01799 0.01918 0.02286 0.02391 0.02570 0.02811 0.03132 0.03265 0.03541 0.03757 0.03925 0.03995 0.04052 0.04448 0.05164 0.05662 0.06086 0.06334 0.06503 0.06946 0.07482 0.07686 0.07943 0.08106 0.08644 0.08910 0.09423 0.09677 0.10408 0.10890 0.11487 0.11748 0.12367 0.12780 0.12886 0.13231 0.13627 0.13936 0.14171 0.15669 0.16054 0.16425 0.16838 0.17388 0.17733 0.18319 0.18766 0.19756 0.20620 0.21364 0.21891 0.24215 0.27000 0.27342 0.28725 0.28853 0.32378 0.33777 0.34741 0.36797 0.43158 0.43853 0.44097 0.44211 0.44719 0.45024 0.48438 0.50933 0.51702 0.52068 0.52415 0.52576 0.53089 0.53272 0.53736 0.64994 Angle between quadratic step and forces= 69.20 degrees. 1 2 0.00061426 0.00000045 0.00000032 0.00000016 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 5.03902 4.97968 4.39754 3.66412 3.22263 3.58397 3.21996 3.53130 4.01386 3.20733 3.72229 3.74187 3.21380 4.30895 4.37107 3.55444 3.22738 3.21667 3.50114 3.23827 3.48975 3.22351 3.63349 3.23056 3.20419 1.83802 4.46234 1.81946 3.72575 1.81603 4.41521 3.73295 3.21182 3.21212 2.06696 2.05772 2.03226 2.12646 1.06824 2.22591 1.80504 1.85341 1.81591 1.97064 2.01737 1.97666 2.14320 1.40843 1.28921 2.23270 1.71709 1.71162 1.90382 2.69398 1.69321 1.67603 0.92419 2.13428 1.82884 1.83753 1.36410 2.66372 1.66414 1.34346 1.62373 2.71726 1.89023 1.88842 1.86966 1.86788 1.96496 1.89627 1.98295 1.88009 1.86871 2.26037 1.63765 1.86905 1.93507 1.84942 1.88256 2.02444 2.09086 2.60349 2.23355 2.50789 0.99240 2.08533 2.03124 1.93792 1.48140 1.04930 2.16532 1.40184 2.61361 1.71618 1.73165 1.30396 2.75324 1.67069 1.71723 1.74533 1.85653 1.90025 2.15906 2.10495 2.15508 1.97310 3.29415 3.04035 3.07773 3.01022 3.17936 2.93361 1.64247 2.31686 -1.81206 0.15698 2.88286 -2.72594 -0.57167 1.39737 2.80498 -1.36288 0.55718 0.82383 2.93916 -1.42397 -2.36174 0.99349 -2.26763 -0.26330 3.09194 -0.16918 1.63183 -1.29612 1.72594 2.97143 0.03781 3.12689 2.65201 -0.13146 -1.80069 1.69903 1.47228 -1.31118 -2.90694 1.38070 -0.93457 -3.05630 1.26083 -1.05165 1.03164 -0.60938 2.58986 -2.20941 0.76194 -1.36824 0.89016 2.98546 -0.27751 1.85011 -0.40925 -2.50793 -1.86650 1.84477 -2.57047 -0.03163 -1.72919 0.44573 0.15734 2.33226 2.71340 -1.39487 0.00771 0.54198 -0.56657 -2.11806 2.14409 -0.51964 -2.71047 1.50596 1.50243 -0.62445 -2.69790 0.71381 -1.27624 2.96880 -1.13564 -0.53231 1.61341 -2.78132 1.28137 -1.55937 -0.26060 2.99888 2.41322 -0.42752 0.87126 -2.15245 1.43146 -1.40929 -0.11051 -3.13422 -1.91541 1.52703 2.82580 -0.19790 -0.05199 0.56652 -2.19747 2.19413 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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3.20418 1.83799 4.46226 1.81946 3.72582 1.81605 4.41415 3.73296 3.21185 3.21213 2.06698 2.05773 2.03168 2.12630 1.06816 2.22605 1.80504 1.85338 1.81579 1.97047 2.01759 1.97672 2.14259 1.40829 1.28910 2.23329 1.71732 1.71183 1.90383 2.69366 1.69322 1.67592 0.92428 2.13429 1.82849 1.83797 1.36427 2.66354 1.66425 1.34314 1.62372 2.71745 1.89012 1.88839 1.86971 1.86794 1.96490 1.89621 1.98306 1.88003 1.86871 2.26044 1.63774 1.86886 1.93495 1.84957 1.88252 2.02416 2.09038 2.60393 2.23353 2.50771 0.99240 2.08588 2.03159 1.93708 1.48151 1.04963 2.16434 1.40159 2.61340 1.71612 1.73182 1.30407 2.75289 1.67104 1.71718 1.74550 1.85656 1.90026 2.15911 2.10515 2.15497 1.97300 3.29421 3.04064 3.07828 3.00985 3.17948 2.93231 1.64272 2.31765 -1.81173 0.15739 2.88267 -2.72557 -0.57178 1.39735 2.80510 -1.36279 0.55723 0.82394 2.93924 -1.42393 -2.36151 0.99512 -2.26778 -0.26304 3.09359 -0.16931 1.63204 -1.29451 1.72577 2.97127 0.03896 3.12654 2.65264 -0.13078 -1.80075 1.69901 1.47258 -1.31084 -2.90614 1.38162 -0.93380 -3.05642 1.26067 -1.05185 1.03186 -0.60943 2.59044 -2.20928 0.76321 -1.36631 0.89275 2.98733 -0.27747 1.84946 -0.41057 -2.50856 -1.86680 1.84489 -2.57032 -0.03146 -1.72794 0.44583 0.15849 2.33226 2.71537 -1.39405 0.00722 0.54192 -0.56656 -2.11795 2.14421 -0.52075 -2.71172 1.50478 1.50252 -0.62447 -2.69791 0.71315 -1.27697 2.96809 -1.13605 -0.53253 1.61266 -2.78202 1.28151 -1.55905 -0.25979 2.99912 2.41297 -0.42758 0.87168 -2.15260 1.43139 -1.40917 -0.10991 -3.13419 -1.91679 1.52584 2.82511 -0.19918 -0.05195 0.56670 -2.19690 2.19465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.002734 0.000614 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.444004e-07 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1108 A 961 A 961 1594 1108 138 137 4630.0022908657 33 33 33 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 4.948731 0.000000 3.813921 3.394031 0.000000 2.666532 7.482218 6.376359 0.000000 3.736078 6.005196 3.685085 5.197582 0.000000 2.635134 3.432399 4.400729 4.506851 5.222200 0.000000 2.938389 2.523548 2.124044 5.504412 3.572984 2.585849 0.000000 6.393175 1.705343 4.723799 8.859520 7.672084 4.692347 4.203522 0.000000 5.397930 4.156683 1.697246 7.883239 4.192952 5.869632 3.361183 5.277474 0.000000 2.232317 6.492573 5.217796 2.280197 3.222207 3.946619 4.165311 8.088522 6.483781 0.000000 3.236734 4.866460 1.969749 5.362130 1.852722 4.685309 2.653069 6.414879 2.781224 3.886653 0.000000 4.133752 1.896555 4.273013 6.328247 6.177088 1.922760 2.729746 2.829574 5.494493 5.680791 5.279225 0.000000 3.719370 5.435246 4.147352 5.203328 1.713617 4.398915 3.122977 7.135936 4.767785 2.985674 2.868424 5.391668 0.000000 3.878874 7.435957 5.014443 4.359112 1.846694 5.964804 4.923163 9.090052 5.730345 2.747819 3.077456 7.284492 2.980277 0.000000 2.327079 7.027182 4.941315 2.313070 3.712471 4.940411 4.788678 8.490729 6.268277 2.361368 3.647608 6.434227 4.435211 2.792283 0.000000 5.753209 1.703929 3.982024 8.218008 5.902217 4.227422 2.942627 2.726212 4.244030 6.817689 5.140341 3.002706 5.079275 7.542640 7.726982 0.000000 3.235475 4.132899 4.937897 4.735595 4.723168 1.709539 2.863415 5.565409 6.152240 3.524889 4.774733 2.993606 3.442261 5.539179 5.235700 4.244635 0.000000 3.527729 4.726517 5.951060 4.519629 6.650072 1.695585 4.268175 5.620301 7.488491 4.674734 6.196418 2.892291 5.812798 7.085972 5.619870 5.632206 2.752416 0.000000 2.755229 6.414729 5.549265 2.882409 3.485533 3.792103 4.186929 8.018315 6.749745 0.962818 4.321068 5.531172 2.755441 3.299708 3.320200 6.566463 2.989063 4.499014 0.000000 2.922314 7.459722 5.220691 2.805266 4.402787 5.532724 5.359558 8.829518 6.537116 3.310224 4.083252 6.916867 5.290855 3.453136 0.961000 8.293294 6.029295 6.127100 4.266479 0.000000 3.963085 8.424467 6.361361 3.137545 3.628416 6.199150 5.958554 10.038011 7.380337 2.353275 4.605851 7.847201 4.224239 1.971581 2.336429 8.723127 5.842620 6.888975 3.028182 2.982900 0.000000 4.000780 8.853462 7.287402 1.880928 5.196111 6.054617 6.602224 10.352572 8.584607 2.641363 5.844709 7.884790 5.427878 3.810233 2.631931 9.374908 5.907831 6.247510 3.247875 3.110041 1.975390 0.000000 3.514471 8.147309 6.999754 1.707858 6.433811 5.332675 6.433626 9.336548 8.579376 3.877124 6.234780 6.967143 6.664559 5.546518 2.947052 9.149812 5.989813 5.075369 4.549336 2.871409 4.314869 2.910703 0.000000 5.158077 9.274297 7.474165 4.186227 4.232559 6.974335 6.805983 10.939321 8.344800 3.075200 5.658629 8.662287 4.428873 2.783301 3.962106 9.312139 6.221545 7.623668 3.277573 4.669540 1.699622 2.787587 5.569069 0.000000 5.168960 9.653638 7.190640 4.211543 4.623003 7.629180 7.207365 11.224307 8.085409 3.968138 5.412476 9.199662 5.614911 2.801756 3.023292 10.037487 7.445784 8.297002 4.714431 3.181388 1.699781 2.820916 4.876385 2.721499 0.000000 3.521447 7.700302 7.298424 1.702191 6.159056 4.359062 5.986519 8.999325 8.827601 2.969895 6.455346 6.250693 5.697257 5.540299 3.927333 8.347636 4.379641 3.900873 3.041454 4.489656 4.324324 2.904336 2.743378 4.858912 5.595131 0.000000 4.634323 1.868683 1.980115 7.286023 5.402623 4.148298 2.468794 2.819008 2.782971 6.368479 3.851353 3.185925 5.391297 6.771632 6.315321 2.984890 5.013383 5.545834 6.547556 6.577111 7.917723 8.533648 7.775844 8.994416 8.887694 7.906429 0.000000 5.418670 6.931929 4.488255 6.827180 1.705811 6.725951 4.753211 8.535678 4.335365 4.821786 2.891966 7.439448 2.761483 2.858203 5.217453 6.530820 6.099014 8.233945 4.989406 5.802152 4.791051 6.586015 8.047263 5.084450 5.466955 7.787993 6.243670 0.000000 4.027768 4.441535 1.700672 6.350777 4.595380 5.112838 3.441544 5.460898 2.767689 5.724680 2.755051 5.085052 5.396045 5.446756 4.729955 5.421206 6.007203 6.397497 6.277098 4.688090 6.549618 7.304868 6.569399 7.930913 7.073781 7.498016 2.742374 5.471113 0.000000 3.059311 3.239241 2.695992 5.394922 2.986552 2.857475 0.972641 4.944452 3.682024 3.724242 2.595584 3.330345 2.223224 4.418458 4.726185 3.208661 2.541997 4.525158 3.610098 5.423856 5.516131 6.293226 6.541952 6.167477 6.860369 5.813423 3.348890 4.146688 4.109790 0.000000 1.938969 4.069543 3.665417 4.040391 5.183385 2.404467 3.036193 5.158773 5.356548 4.145292 4.073651 3.196139 5.149832 5.621277 3.830526 5.359366 3.843302 3.089647 4.539720 4.042794 5.818278 5.662901 4.228733 7.089605 6.839326 4.647504 3.722387 6.736062 3.532768 3.670765 0.000000 2.667476 3.504580 2.950405 5.001141 5.244722 2.952036 2.807976 4.502364 4.588289 4.863995 3.826745 3.124835 5.348320 5.918550 4.389306 4.910600 4.362692 3.880456 5.265120 4.518336 6.414012 6.503564 5.152903 7.723885 7.338117 5.709223 2.808814 6.640955 2.697977 3.632452 1.093786 0.000000 2.697140 4.728500 4.675748 4.177312 6.197939 2.882388 4.052992 5.565324 6.353360 4.784948 5.128112 3.615302 6.131911 6.471149 4.362401 6.134590 4.451819 2.953155 5.176222 4.447885 6.412498 5.942447 4.011599 7.702488 7.370507 4.623736 4.508658 7.782168 4.341307 4.685925 1.088900 1.820642 0.000000 CH5Mo6O20Pt(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 0 1102.7167000000004 AuxInfo=1/1/N:31;2;4;5;6;21;3;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.2;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;/rA:33nPtMoMoMoMoMoOO1O1O3OOO1OO1O1O1O1HHMoOO1O1O1O1OO1O1HCHH/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1s6;s31;s31;/rC:.4264,-.8427,.5082;-4.4265,-.3483,-.3257;-2.249,1.7997,1.1454;2.8416,-1.9682,.4056;.7613,2.6378,-.808;-1.4972,-2.0708,-.8093;-2.0322,.4361,-.4687;-5.9549,-.9492,.1336;-2.9735,3.3244,.9697;2.0363,-.3182,-.9466;-.4282,2.2786,.5663;-3.4039,-1.9196,-.613;.2439,1.7333,-2.1685;2.5157,2.3161,-.3296;2.3831,.0916,1.3529;-4.6779,.5495,-1.7519;-.9923,-1.4752,-2.3301;-1.1536,-3.7305,-.7605;1.8002,-.5193,-1.8581;2.5426,.0787,2.3005;3.9016,.9182,-.2187;4.3972,-.9767,.0379;3.0346,-2.7251,1.9243;4.6145,1.1567,-1.743;4.9364,1.6499,.914;2.7116,-3.2041,-.7576;-3.8983,.7042,1.1253;.6471,4.2916,-1.21;-1.8842,1.5433,2.7865;-1.5186,.7554,-1.2304;-1.031,-1.6382,1.5096;-1.8258,-1.0136,1.9273;-.9755,-2.6228,1.9712;/R:/0/N:31,5,21,2,6,3,4,13,28,24,25,8,16,17,18,7,9,29,23,26,14,12,11,27,22,10,1;15/E:(8,9)(10,11)(12,13)(14,15)(17,18)(19,20);/CRV:8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,17.1,18.1,19.1,20.1,26.3;1.1 0.1126524 0.0547370 0.0429578 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= 1083 1083 1083 1083 1083 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -2076.28341383828 -2076.28341384 1 0.7563 1.721523997174e+03 -1.405826559134e+04 5.630455889463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761454443 LenY= 14760225671 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. 0.7563 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10073 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= 680000000 NMat= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.26D-13 1.00D-09 XBig12= 2.54D+03 1.15D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.26D-13 1.00D-09 XBig12= 2.37D+03 4.41D+00. 99 vectors produced by pass 2 Test12= 2.26D-13 1.00D-09 XBig12= 5.45D+01 4.89D-01. 99 vectors produced by pass 3 Test12= 2.26D-13 1.00D-09 XBig12= 1.99D+00 8.00D-02. 99 vectors produced by pass 4 Test12= 2.26D-13 1.00D-09 XBig12= 3.10D-02 1.27D-02. 99 vectors produced by pass 5 Test12= 2.26D-13 1.00D-09 XBig12= 3.56D-04 1.06D-03. 99 vectors produced by pass 6 Test12= 2.26D-13 1.00D-09 XBig12= 3.92D-06 1.04D-04. 96 vectors produced by pass 7 Test12= 2.26D-13 1.00D-09 XBig12= 3.58D-08 9.61D-06. 37 vectors produced by pass 8 Test12= 2.26D-13 1.00D-09 XBig12= 3.43D-10 9.46D-07. 12 vectors produced by pass 9 Test12= 2.26D-13 1.00D-09 XBig12= 3.27D-12 8.18D-08. 3 vectors produced by pass 10 Test12= 2.26D-13 1.00D-09 XBig12= 9.70D-14 1.23D-08. 2 vectors produced by pass 11 Test12= 2.26D-13 1.00D-09 XBig12= 6.72D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 843 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 372.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 480.172 8.371 353.841 6.082 -5.616 284.930 982.398 37.326 880.216 38.576 -15.178 913.785 -0.0927 -10.794 -3.851 -3.600 -0.4983 0.8607 -0.1046 0.0706 8.218 2.932 2.741 0.8612 0.5053 0.0553 0.5764 0.7934 -0.1958 -0.0873 0.298 0.9506 0.8125 -0.5308 0.2411 -0.0025 -0.0017 0.0041 0.086 0.059 -0.145 0.031 0.021 -0.052 0.029 0.02 -0.048 2 Mo 95 -0.382 -0.2428 0.8917 0.8322 0.3292 0.4461 -0.4018 0.9125 0.0763 -0.0019 -0.0019 0.0039 0.068 0.067 -0.135 0.024 0.024 -0.048 0.023 0.022 -0.045 3 Mo 95 -0.0041 -0.2557 0.9667 0.427 0.8737 0.2329 0.9042 -0.4137 -0.1056 -0.0039 -0.0023 0.0062 0.137 0.079 -0.216 0.049 0.028 -0.077 0.046 0.026 -0.072 4 Mo 95 0.762 -0.3689 -0.5322 0.614 0.1507 0.7748 0.2056 0.9172 -0.3414 -0.0014 -0.0011 0.0025 0.05 0.038 -0.089 0.018 0.014 -0.032 0.017 0.013 -0.03 5 Mo 95 -0.5062 0.8111 -0.2931 0.8388 0.5421 0.0514 -0.2006 0.2199 0.9547 -0.0406 0.0027 0.038 1.419 -0.093 -1.326 0.506 -0.033 -0.473 0.473 -0.031 -0.442 6 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-0.738059 54 0.454660e+00 -0.342313 -0.788206 55 0.405344e+00 -0.392177 -0.903020 56 0.395975e+00 -0.402333 -0.926405 57 0.382330e+00 -0.417562 -0.961472 58 0.353620e+00 -0.451464 -1.039534 59 0.312978e+00 -0.504486 -1.161621 60 0.306018e+00 -0.514252 -1.184110 61 0.300441e+00 -0.522240 -1.202503 62 0.292236e+00 -0.534267 -1.230195 63 0.269955e+00 -0.568709 -1.309501 0.175844e+17 16.245127 37.405787 1 0.133669e+02 1.126032 2.592785 2 0.789791e+01 0.897512 2.066598 3 0.627688e+01 0.797744 1.836873 4 0.592578e+01 0.772745 1.779312 5 0.525852e+01 0.720864 1.659850 6 0.449178e+01 0.652419 1.502249 7 0.416990e+01 0.620126 1.427892 8 0.373218e+01 0.571962 1.316992 9 0.340969e+01 0.532714 1.226620 10 0.320889e+01 0.506355 1.165925 11 0.295460e+01 0.470499 1.083365 12 0.267541e+01 0.427390 0.984102 13 0.260532e+01 0.415861 0.957555 14 0.250979e+01 0.399637 0.920199 15 0.241877e+01 0.383594 0.883258 16 0.230910e+01 0.363443 0.836859 17 0.206366e+01 0.314639 0.724483 18 0.191335e+01 0.281794 0.648854 19 0.187695e+01 0.273454 0.629650 20 0.183076e+01 0.262632 0.604731 21 0.177020e+01 0.248022 0.571091 22 0.175843e+01 0.245124 0.564420 23 0.170225e+01 0.231024 0.531952 24 0.166391e+01 0.221129 0.509169 25 0.165246e+01 0.218131 0.502266 26 0.164721e+01 0.216750 0.499085 27 0.161396e+01 0.207892 0.478688 28 0.160371e+01 0.205125 0.472319 29 0.158598e+01 0.200298 0.461204 30 0.154558e+01 0.189092 0.435400 31 0.152502e+01 0.183276 0.422009 32 0.148161e+01 0.170735 0.393132 33 0.145902e+01 0.164060 0.377763 34 0.144186e+01 0.158923 0.365933 35 0.142551e+01 0.153970 0.354528 36 0.141102e+01 0.149532 0.344311 37 0.135282e+01 0.131240 0.302191 38 0.133293e+01 0.124809 0.287383 39 0.129918e+01 0.113670 0.261736 40 0.129236e+01 0.111382 0.256466 41 0.127138e+01 0.104274 0.240099 42 0.126370e+01 0.101645 0.234046 43 0.126135e+01 0.100835 0.232181 44 0.124271e+01 0.094369 0.217292 45 0.123024e+01 0.089991 0.207211 46 0.122715e+01 0.088898 0.204696 47 0.122559e+01 0.088347 0.203426 48 0.121730e+01 0.085398 0.196637 49 0.121397e+01 0.084208 0.193895 50 0.120518e+01 0.081050 0.186625 51 0.120474e+01 0.080892 0.186261 52 0.120316e+01 0.080322 0.184947 53 0.119175e+01 0.076187 0.175426 54 0.117581e+01 0.070336 0.161955 55 0.114366e+01 0.058298 0.134237 56 0.113781e+01 0.056068 0.129101 57 0.112943e+01 0.052857 0.121709 58 0.111241e+01 0.046265 0.106529 59 0.108988e+01 0.037378 0.086065 60 0.108621e+01 0.035916 0.082699 61 0.108332e+01 0.034758 0.080033 62 0.107914e+01 0.033077 0.076163 63 0.106822e+01 0.028661 0.065995 0.200000e+01 0.301030 0.693147 0.147195e+10 9.167894 21.109856 0.533257e+08 7.726936 17.791929 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7913 -1.3978 2.4784 2.9534 -423.3237 -356.1857 -308.3425 3.0672 0.4250 0.1251 -60.7064 6.4315 54.2748 3.0672 0.4250 0.1251 127.4896 -73.5941 35.5765 -15.7969 -28.7158 20.2630 24.0127 -32.9723 33.9915 33.4916 -17822.1871 -7298.7937 -2320.4374 -367.1852 -16.4594 106.2409 38.4965 49.1479 8.5496 -3848.9470 -2974.4869 -1531.1040 29.0924 15.4949 68.1069 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -2076.2834138 0.756339 0. 0.750028 7.823E-9 1.418E-5 0.125903 0.1632142 -45.0089287,4.6571952,40.3517335,3.3864446,0.0261597,-0.2480545 C01[X(C1H5Mo6O20Pt1)] 0.2953001 -0.5661803 0.9707433 0.2285188 0.2191505 -0.1550279 0.2680623 0.1522206 -0.1023844 0.1199119 -0.0976712 0.1250023 3.5152422 0.1534724 0.0904085 -0.4136765 2.3913013 0.0231084 0.4551458 0.3811033 2.0257486 3.7140557 0.5746765 -0.2283951 0.2326493 2.5483549 0.1315229 -0.5604836 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