Gaussian 16 GINC-C0007 RABBANI15 Checking optimization ES64L-G16RevC.02 7-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 145 146 1023 (5D, 7F) def2TZVP 99 99 C1[X(CH5Mo6O22Pt)] C1[X(CH5Mo6O22Pt)] UM06L def2TZVP FTS #p guess=read geom=checkpoint opt=(TS,noeigen,readFC,NoFreeze) freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134.7155000000002 AuxInfo=1/1/N:30,31;2;3;6;20;5;4;7;10;15;27;8;9;11;12;13;14;16;17;18;21;22;23;24;25;26;28;32;1;33/CRV:1.1,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1OOOOOOO1O1O1HMoOO1O1O1OOOO1HC2O1O1HHH/rB:;;;;;s1;s2;s3;s4;s3s5;s2s6;s3s5;s5;s4;s2;s6;s6;s10;s14;s4s20;s4;s20;s20;s4s6;s2s3;s5;s3;s7;s1;s30;s5;s1;s27;s15;/rC:-.6982,-1.6139,1.5634;-3.5654,1.2999,-.1043;-.4551,3.1503,-.2881;1.1951,-1.9997,-.687;2.0429,1.9359,1.0003;-2.279,-1.6762,-1.381;-1.5651,-.0562,.6146;-4.2739,.7455,1.3385;-.4479,2.5282,-1.883;1.243,.2503,-.517;.0941,2.0568,1.249;-3.3013,-.084,-1.4118;1.6492,3.1773,-.255;3.5444,1.0973,.2818;2.8387,-1.5641,.415;-4.8006,2.1821,-.8758;-2.9536,-2.5968,-2.6438;-2.5284,-2.5863,.073;.6721,.6338,-1.2015;3.5246,-.1229,-1.2802;2.4769,-1.5994,-2.0288;1.0581,-3.6671,-.482;3.3723,1.011,-2.538;5.1403,-.6569,-1.3279;-.4858,-1.5711,-1.7338;-2.2687,2.6036,.2044;1.7369,.1924,2.2673;-.6043,4.8501,-.2459;-.9405,.6759,.7885;.1286,-2.9821,2.4415;.6607,-3.8256,3.0151;2.6975,2.7829,2.3176;.5674,-.6068,2.0743;1.6734,.4872,3.1817;2.6606,-1.1012,1.2517;/R:/0/N:30,31,7,1;6,2,20,4,3,5,17,18,8,16,23,24,10,15,22,9,28,27,32,12,25,21,26,14,11,13/E:;(7,8)(9,10)(11,12)(13,14)(16,17)(25,26)/CRV:1.2,2.1,4.3;7.1,8.1,9.1,10.1,11.1,12.1,15.1,16.1,17.1,19.1 g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.3088767/Gau-3493643.inp" -scrdir="/tmp/slurmtmp.3088767/" nprocshared=28 mem=110gb chk=run.chk #p guess=read geom=checkpoint opt=(TS,noeigen,readFC,NoFreeze) freq m0 1/5=1,10=3,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,71=1,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,17=20,38=6,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,14=-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 1/5=1,11=1,18=20,26=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 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 1 98 16 16 16 16 16 16 16 16 1 12 16 16 1 1 1 194.9648000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 15.9949146 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1176.2400000 206.6400000 206.6400000 206.6400000 206.6400000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 1180 A 1023 A 1696 1180 5231.8903275484 35 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. saddle point Step number 5 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02364 0.00139 0.00226 0.00273 0.00365 0.00506 0.00566 0.00647 0.00725 0.00801 0.00898 0.01133 0.01262 0.01539 0.01910 0.01971 0.02226 0.02358 0.02468 0.02798 0.02856 0.03100 0.03358 0.03486 0.03773 0.04016 0.04169 0.04661 0.05133 0.05738 0.05917 0.06114 0.06582 0.06926 0.07187 0.07345 0.07436 0.07670 0.08148 0.08345 0.08645 0.09099 0.09392 0.09710 0.10046 0.10658 0.10826 0.10921 0.11377 0.11683 0.12076 0.12564 0.12788 0.12902 0.13626 0.14100 0.14316 0.14817 0.15364 0.16230 0.16827 0.17272 0.17436 0.18098 0.18153 0.18438 0.19253 0.19611 0.20003 0.21693 0.22003 0.23212 0.24595 0.25573 0.26802 0.28767 0.28984 0.30187 0.30479 0.35671 0.36965 0.40734 0.42468 0.44120 0.44541 0.44815 0.47345 0.49162 0.49492 0.50570 0.51100 0.51302 0.52048 0.52523 0.52668 0.62837 0.69275 0.96180 1.10389 7.706558018e-08 -4.78243271e-08 Linear search 1 2 0.00028591 0.00000007 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 5.64290 3.80911 3.45132 3.10146 3.21375 3.64805 3.21801 3.51260 5.78496 3.23653 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5.78502 3.23655 3.72589 3.92352 3.71774 3.22602 4.22978 3.82440 5.75140 3.57891 3.18796 3.84272 3.71375 3.44177 3.52817 4.04535 3.20549 3.56052 3.21548 3.28937 3.45251 1.85060 1.83396 3.73646 1.84176 3.71348 3.21270 3.21684 2.85177 1.81870 2.17283 1.58794 1.55007 1.40841 1.57140 1.53340 1.97800 1.82414 1.95289 1.72677 2.13287 1.79132 1.83480 2.12394 2.06236 2.12755 1.60795 1.69620 1.96569 1.28457 1.46093 2.17098 2.74132 1.66273 1.75135 1.39586 1.64989 2.16459 2.80495 1.53445 1.39629 1.29834 0.91445 1.41131 1.41999 0.86991 1.36395 1.78422 2.71792 2.34996 1.99677 1.93692 1.73282 1.76612 2.28023 2.04423 2.02988 1.38923 2.63493 1.41792 1.83390 1.76508 2.73554 1.84978 1.55985 1.79042 1.59942 1.80965 1.95984 2.05563 1.85728 1.85655 1.90885 1.80234 1.91135 2.30730 2.18966 1.99208 1.80687 2.06961 2.14199 2.45239 1.74794 1.78010 1.73912 1.83090 1.84857 2.33810 2.48388 1.90277 3.13801 2.93031 3.13655 3.10488 3.22257 3.11289 0.72766 2.00619 1.24936 0.84386 -2.49491 -0.71906 -2.37722 -1.09870 -1.85553 -2.26102 0.68339 2.45924 -0.84093 0.43759 -0.31924 -0.72473 2.21968 -2.28766 -1.39667 0.01172 -1.08604 -3.00816 1.33519 2.37561 -0.05471 -1.96110 0.31364 -1.69459 2.72450 2.20930 0.20106 -1.66303 -1.89662 2.37832 0.51423 -1.45562 0.51249 -1.60742 -1.46333 2.51362 -1.74225 2.83706 1.94780 1.43814 -0.32352 -0.31632 1.04963 1.98532 2.51035 -1.86699 1.00396 0.13830 -1.77669 2.13004 0.80634 -1.10865 2.79808 -0.97145 -2.88644 1.02029 -2.08236 2.28583 -0.09062 1.78545 -0.12955 -2.50599 -0.38784 -1.80607 -1.76159 -2.53370 3.09503 1.11040 -0.68161 0.29147 -1.25463 1.52219 3.11988 -1.76170 -1.48513 -2.09290 2.13770 0.34750 2.80813 0.81033 -1.43057 2.07547 -2.18858 -0.18933 -0.79321 -0.72554 1.35149 -3.03219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000006 0.001430 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 1.462064e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 10 14 15 20 20 20 27 27 30 4 7 30 33 8 12 16 26 5 9 11 13 26 28 10 15 20 21 22 25 11 13 14 27 32 12 17 18 25 29 19 20 35 21 23 24 33 34 31 2.9861 2.0157 1.8264 1.6412 1.7006 1.9305 1.7029 1.8588 3.0613 1.7127 1.9717 2.0764 1.9673 1.7071 2.2384 2.0238 3.0435 1.8939 1.687 2.0334 1.9652 1.8213 1.867 2.141 1.6963 1.8842 1.7016 1.7406 1.827 0.9793 0.9705 1.9773 0.9746 1.9651 1.7001 1.7023 1.5083 0.9624 1.1498 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 4 4 4 7 30 8 8 8 12 12 16 5 5 5 9 9 9 9 11 11 11 13 13 26 1 1 1 1 1 1 10 10 10 10 15 15 15 15 20 20 21 21 22 3 3 3 11 11 11 11 13 13 13 14 14 27 12 12 12 17 17 18 1 4 2 5 4 4 4 4 14 14 14 21 21 23 4 2 5 1 1 1 1 1 2 2 2 2 2 2 3 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 10 12 14 15 20 20 20 20 20 20 20 20 20 25 26 27 7 30 33 33 33 12 16 26 16 26 26 9 26 28 11 13 26 28 13 26 28 26 28 28 10 15 20 21 22 25 15 20 21 25 20 21 22 25 22 25 22 25 25 14 27 32 13 14 27 32 14 27 32 27 32 32 17 18 25 18 25 25 29 19 6 20 35 14 23 24 21 23 24 23 24 24 6 3 34 90.9976 88.803 80.6937 90.0363 87.8559 113.3266 104.5161 111.8872 98.9382 122.2133 102.6341 105.1213 121.6897 118.1646 121.8942 92.1297 97.1917 112.625 73.5993 83.7026 124.3925 157.0632 95.261 100.3486 79.9687 94.5324 124.0139 160.6986 87.9329 80.0012 74.3885 52.3913 80.8566 81.3563 49.8419 78.1488 102.2291 155.7211 134.6407 114.3998 110.9765 99.2755 101.1963 130.6526 117.1228 116.3096 79.6021 150.9724 81.2378 105.072 101.136 156.737 105.9902 89.3685 102.5804 91.6328 103.6847 112.2936 117.777 106.4147 106.3716 109.3685 103.2606 109.5051 132.2019 125.4537 114.1361 103.5245 118.5848 122.7243 140.5101 100.1489 101.9914 99.6463 104.9039 105.9151 133.9688 142.3021 109.022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 A83 A84 7 10 1 7 10 1 4 30 1 4 30 22 31 30 22 4 1 15 4 1 -1 -1 -1 -2 -2 179.8006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.9016 179.713 177.8965 184.6401 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 7 7 7 7 7 7 30 30 30 30 30 30 33 33 33 33 33 33 4 33 8 16 26 8 12 16 9 9 9 26 26 26 28 28 28 5 9 11 13 28 1 15 20 21 25 1 10 20 21 22 25 1 1 1 10 10 10 15 15 15 22 22 22 25 25 25 1 10 15 20 21 22 3 11 13 27 32 3 11 13 14 32 17 18 25 12 17 18 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 12 12 12 26 26 26 5 5 5 5 5 5 5 5 5 26 26 26 26 26 10 10 10 10 10 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 14 14 14 14 14 27 27 27 27 27 12 12 12 25 25 25 20 20 20 10 15 20 21 22 25 10 15 20 21 22 25 10 15 20 21 22 25 29 29 6 6 6 3 3 3 14 27 32 14 27 32 14 27 32 2 2 2 2 2 19 19 19 19 19 35 35 35 35 35 35 14 23 24 14 23 24 14 23 24 14 23 24 14 23 24 6 6 6 6 6 6 20 20 20 20 20 34 34 34 34 34 2 2 2 4 4 4 4 21 23 41.7014 114.9529 71.585 48.3392 -142.9387 -41.1878 -136.1951 -62.9436 -106.3115 -129.5573 39.1648 140.9157 -48.1719 25.0795 -18.2884 -41.5342 127.188 -131.0611 -80.0334 0.6595 -62.2412 -172.3706 76.4806 136.1611 -3.0821 -112.3158 17.9708 -97.0868 156.1163 126.5868 11.5293 -95.2676 -108.6627 136.2798 29.4829 -83.4409 29.321 -92.1355 -83.9006 143.9791 -99.8194 162.552 111.6017 82.3985 -18.5308 -18.1128 60.1411 113.7493 143.8286 -106.9759 57.5367 7.9358 -101.7857 122.0506 46.2021 -63.5193 160.317 -55.6591 -165.3806 58.4558 -119.3142 130.9643 -5.1993 102.3012 -7.4203 -143.5839 -22.2315 -103.4826 -100.9456 -145.1711 177.3353 63.6263 -39.0432 16.7205 -71.8827 87.2196 178.7517 -100.9517 -85.1018 -119.9268 122.466 19.898 160.8959 46.4287 -81.966 118.923 -125.3914 -10.8424 -45.4616 -41.5813 77.4254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 4.414974 0.000000 5.117053 3.623707 0.000000 2.966071 5.821393 5.422537 0.000000 4.520158 5.751247 3.061758 4.365111 0.000000 3.342471 3.484522 5.274042 3.557457 6.115230 0.000000 2.019404 2.521318 3.511183 3.617970 4.139401 2.667666 0.000000 4.289845 1.700290 4.797026 6.445786 6.436820 4.152100 2.916216 0.000000 5.394158 3.793538 1.711908 4.962991 3.855861 4.613208 3.763672 5.309782 0.000000 3.401758 4.938922 3.368375 2.256872 2.404831 4.106397 3.043069 5.841641 3.148632 0.000000 3.768361 3.974394 1.964660 4.627635 1.968315 5.146203 2.760447 4.561407 3.213269 2.775331 0.000000 4.238849 1.922096 4.452396 4.940872 6.201431 1.892351 2.668574 3.032816 3.897112 4.643614 4.815709 0.000000 5.636730 5.544302 2.104763 5.214790 1.808776 6.344706 4.641525 6.598167 2.733060 2.966675 2.436384 6.040025 0.000000 5.195477 7.123105 4.531574 4.006128 1.863854 6.660997 5.248634 7.897186 4.761490 2.579094 3.709534 7.150290 2.864629 0.000000 3.718974 7.034482 5.793849 2.026168 3.636769 5.424799 4.659037 7.534950 5.729681 2.589751 4.619452 6.574684 4.934069 2.756666 0.000000 6.098229 1.702691 4.490637 7.312377 7.100201 4.636821 4.207102 2.691479 4.481085 6.355005 5.337412 2.769577 6.555593 8.494414 8.605713 0.000000 4.873689 4.691167 6.694730 4.625685 7.667348 1.702082 4.358814 5.363992 5.755180 5.499108 6.789484 2.820012 7.760913 8.026732 6.631163 5.419832 0.000000 2.552766 4.026046 6.110393 3.845313 6.496692 1.733358 2.760914 3.968493 5.857663 4.755893 5.460656 3.010465 7.125980 7.105769 5.474273 5.366567 2.749835 0.000000 3.817692 4.427649 2.904790 2.733719 2.902152 3.751953 2.963057 5.561231 2.303831 0.970341 2.892115 4.043181 2.884514 3.265737 3.483944 5.696846 5.065747 4.715593 0.000000 5.304811 7.326270 5.247458 3.049666 3.410997 6.008641 5.431333 8.272088 4.813740 2.434543 4.787105 6.827199 3.931888 1.982267 2.328384 8.647811 7.067173 6.673689 2.952134 0.000000 4.794330 6.972756 5.846927 1.898363 4.675711 4.800448 5.070220 7.900060 5.060959 2.688749 5.458015 6.005405 5.162272 3.708211 2.470677 8.282019 5.555464 5.517717 2.988121 1.959056 0.000000 3.388770 6.796320 6.985932 1.685530 5.878787 3.988478 4.595859 7.156476 6.527786 3.921877 6.057077 5.718983 6.873616 5.428115 2.897809 8.288063 4.681076 3.786755 4.377656 4.391060 2.946307 0.000000 6.346744 7.357868 4.928279 4.151015 3.891316 6.363741 5.954520 8.576856 4.162352 3.032638 5.116847 6.855996 3.588088 2.826366 3.954305 8.422070 7.283138 7.387634 3.036379 1.700292 2.806335 5.609571 0.000000 6.585144 9.006416 6.847247 4.216472 4.662348 7.489183 7.006919 9.884525 6.456106 4.082807 6.282467 8.461429 5.295332 2.866295 3.026303 10.348246 8.426472 8.030884 4.652595 1.702396 2.910875 5.142085 2.715162 0.000000 3.304316 4.514624 4.937840 2.026050 5.115502 1.830596 2.995814 5.399580 4.102184 2.790500 4.732333 3.200324 5.412279 5.236931 3.958458 5.782755 2.823103 2.909907 2.546664 4.287856 2.977505 2.888547 4.711601 5.714331 0.000000 4.701102 1.864447 1.957186 5.829436 4.434961 4.563994 2.781702 2.959587 2.770958 4.288468 2.640624 3.301726 3.986279 6.005567 6.595407 2.784741 5.968623 5.198011 3.808605 6.572669 6.721145 7.131608 6.471378 8.238497 4.935941 0.000000 3.112538 5.913149 4.481533 3.718355 2.176920 5.738370 3.700855 6.107230 5.239673 2.828387 2.685515 6.244602 3.908909 2.833402 2.780291 7.521750 7.341541 5.543389 3.655340 3.984976 4.713224 4.786900 5.141577 5.022953 4.904996 5.110238 0.000000 6.713094 4.625147 1.706908 7.095888 4.129501 6.832692 5.073030 5.729200 2.845310 4.964319 3.244217 5.742710 2.806518 5.618995 7.309791 5.012384 8.168507 7.687907 4.507781 6.545860 7.366775 8.681099 5.983821 8.031112 6.592414 2.831961 5.787219 0.000000 2.429445 2.841904 2.741758 3.727784 3.245466 3.468506 0.977908 3.379149 3.287941 2.579450 1.785869 3.315395 3.748706 4.533063 4.408997 4.465275 5.151995 3.698003 2.561790 4.985442 4.979283 4.946697 5.456999 6.575124 3.408497 2.412743 3.096638 4.313608 0.000000 1.823894 6.201761 6.737715 3.448124 5.470667 4.702441 3.842740 5.873119 7.028240 4.521391 5.178177 5.916923 6.893575 5.742248 3.668984 7.872080 5.958845 3.581383 5.161522 5.792943 5.235398 3.143189 7.159731 6.688189 4.449848 6.476974 3.562877 8.312774 4.154028 0.000000 2.974182 7.339015 7.798635 4.162343 6.258201 5.708541 4.992463 6.932255 8.098817 5.424777 6.167882 7.020941 7.791766 6.326303 4.076563 9.003154 6.826131 4.512509 6.137294 6.353075 5.804787 3.523187 7.847494 6.997833 5.380472 7.603666 4.226279 9.354256 5.271135 1.150524 0.000000 5.606358 6.876619 4.106480 5.844405 1.697394 7.637265 5.397221 7.328658 5.253818 4.069926 2.906330 7.623118 2.805766 2.775362 4.747223 8.171853 9.246050 7.821536 4.594005 4.698075 6.176091 7.219889 5.212630 5.575774 6.745660 5.400057 2.763345 4.663285 4.473523 6.312642 6.950337 0.000000 1.696157 5.045968 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4.532742 5.202039 5.876372 6.901141 5.780374 3.702948 7.853346 5.887603 3.489443 5.167444 5.823505 5.254136 3.120600 7.180983 6.727091 4.444595 6.475104 3.605178 8.335980 4.160885 0.000000 2.975893 7.323130 7.814399 4.179463 6.274966 5.658267 4.990259 6.941729 8.090078 5.437113 6.193382 6.977267 7.803342 6.370702 4.114769 8.983930 6.744720 4.421348 6.144130 6.386921 5.821519 3.499127 7.872267 7.042948 5.371928 7.602129 4.274224 9.381247 5.276391 1.149818 0.000000 5.631753 6.866582 4.105094 5.850551 1.696277 7.646126 5.388486 7.331914 5.271621 4.091756 2.910826 7.627158 2.810050 2.782575 4.749861 8.160743 9.264626 7.786062 4.611193 4.702585 6.190793 7.217322 5.221513 5.578676 6.767263 5.391708 2.769129 4.682618 4.461238 6.359161 7.003345 0.000000 1.641222 5.008012 4.590085 3.166278 3.187632 4.549605 2.600161 5.048082 5.168782 2.855287 2.872772 5.185418 4.621646 3.951313 3.012031 6.695385 6.155544 4.064375 3.535777 4.559984 4.671244 3.980067 5.694097 5.766224 4.062019 4.667437 1.508313 6.093267 2.344640 2.409339 3.330251 4.096239 0.000000 3.603412 6.279397 4.900821 4.616597 2.617857 6.431282 4.196625 6.301022 5.883431 3.737744 2.990594 6.825320 4.363182 3.472977 3.595743 7.872295 8.066597 6.038858 4.510912 4.837112 5.654286 5.545252 5.969695 5.757812 5.772252 5.416692 0.962416 6.053098 3.570601 3.914810 4.472326 2.658292 1.991871 0.000000 3.418456 6.769643 5.452447 2.580429 3.073976 5.599307 4.372875 7.166384 5.676913 2.615648 4.047702 6.569184 4.607830 2.551701 0.974613 8.377648 6.971981 5.465438 3.580837 2.842405 3.320057 3.477351 4.384897 3.615857 4.356048 6.216576 1.865740 6.927152 4.019138 3.408867 3.861148 4.021960 2.340944 2.637033 0.000000 CH5Mo6O22Pt(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 0 0 1134.7155000000002 AuxInfo=1/1/N:30,31;2;3;6;20;5;4;7;10;15;27;8;9;11;12;13;14;16;17;18;21;22;23;24;25;26;28;32;1;33/CRV:1.1,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1OOOOOOO1O1O1HMoOO1O1O1OOOO1HC2O1O1HHH/rB:;;;;;s1;s2;s3;s4;s3s5;s2s6;s3s5;s5;s4;s2;s6;s6;s10;s14;s4s20;s4;s20;s20;s4s6;s2s3;s5;s3;s7;s1;s30;s5;s1;s27;s15;/rC:-.7484,-1.6536,1.5285;-3.5312,1.313,-.1428;-.4075,3.1416,-.2459;1.2113,-1.9947,-.6986;2.0346,1.8847,1.1061;-2.2534,-1.6698,-1.4211;-1.5657,-.0553,.6117;-4.2927,.7608,1.274;-.4014,2.5234,-1.8431;1.2503,.233,-.4826;.0847,2.0271,1.3044;-3.2583,-.0763,-1.4551;1.667,3.1447,-.1565;3.5458,1.0696,.3728;2.8286,-1.5869,.4475;-4.7325,2.2087,-.9517;-2.9255,-2.5965,-2.68;-2.5022,-2.5762,.0439;.6911,.6347,-1.1665;3.5547,-.1202,-1.2065;2.5213,-1.5886,-2.0048;1.0478,-3.6626,-.5055;3.4205,1.0315,-2.4499;5.1706,-.6546,-1.2376;-.4629,-1.5547,-1.7657;-2.2402,2.5999,.2209;1.6995,.1376,2.2974;-.5687,4.8405,-.1997;-.9456,.6704,.8302;.0389,-3.0611,2.3856;.5464,-3.9265,2.9474;2.6754,2.7255,2.4327;.4665,-.7077,2.0968;1.6868,.389,3.2263;2.6204,-1.1278,1.2817;/R:/0/N:30,31,7,1;6,2,20,4,3,5,17,18,8,16,23,24,10,15,22,9,28,27,32,12,25,21,26,14,11,13/E:;(7,8)(9,10)(11,12)(13,14)(16,17)(25,26)/CRV:1.2,2.1,4.3;7.1,8.1,9.1,10.1,11.1,12.1,15.1,16.1,17.1,19.1 0.0771772 0.0629223 0.0468963 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= 1150 1150 1150 1150 1150 MxSgAt= 35 MxSgA2= 35. 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= 1149 1149 1149 1149 1149 MxSgAt= 35 MxSgA2= 35. 1 0.7554 -0.0083 -0.970 -0.346 -0.323 0.2085 0.9447 0.2532 0.0123 1.436 0.512 0.479 0.7933 -0.0120 -0.6087 -0.2361 -0.5171 0.8228 0.5603 0.6193 0.55 0.7939 -0.5908 -0.1435 -9.0E-4 -7.0E-4 0.0016 0.031 0.026 -0.058 0.011 0.009 -0.021 0.01 0.009 -0.019 2 Mo 95 -0.1441 -0.1428 0.9792 0.9388 0.293 0.1809 -0.3127 0.9454 0.0918 -9.0E-4 -8.0E-4 0.0017 0.031 0.028 -0.06 0.011 0.01 -0.021 0.011 0.009 -0.02 3 Mo 95 0.0462 0.9902 -0.1317 0.9989 -0.0459 0.0051 0.001 0.1318 0.9913 -0.2491 0.1121 0.137 8.701 -3.916 -4.785 3.105 -1.397 -1.708 2.902 -1.306 -1.596 4 Mo 95 0.3475 -0.3099 0.885 0.9314 0.0051 -0.3639 0.1083 0.9508 0.2904 -0.0018 -0.0011 0.0029 0.063 0.038 -0.101 0.022 0.014 -0.036 0.021 0.013 -0.034 5 Mo 95 0.1201 0.9714 -0.2049 -0.2913 0.2318 0.9281 0.9491 -0.0518 0.3108 -0.0097 -0.0024 0.0121 0.339 0.085 -0.424 0.121 0.03 -0.151 0.113 0.028 -0.141 6 Mo 95 0.4395 0.8935 0.0919 0.509 -0.332 0.7941 0.7401 -0.3022 -0.6007 -0.0064 -0.0057 0.0122 0.466 0.414 -0.88 0.166 0.148 -0.314 0.155 0.138 -0.293 7 O 17 0.3338 -0.16 0.929 0.5443 0.8373 -0.0514 0.7696 -0.5227 -0.3666 -7.0E-4 -3.0E-4 0.001 0.048 0.025 -0.073 0.017 0.009 -0.026 0.016 0.008 -0.024 8 O 17 -0.0163 0.215 0.9765 0.927 0.3692 -0.0658 -0.3747 0.9041 -0.2053 -0.0012 -0.001 0.0023 0.09 0.073 -0.163 0.032 0.026 -0.058 0.03 0.024 -0.054 9 O 17 0.8312 0.0868 0.5492 -0.5369 -0.1317 0.8333 -0.1447 0.9875 0.0629 -0.0089 0.0022 0.0066 0.642 -0.162 -0.48 0.229 -0.058 -0.171 0.214 -0.054 -0.16 10 O 17 0.9639 0.1389 0.2273 -0.1702 -0.3351 0.9267 -0.2049 0.9319 0.2994 -0.0024 -0.0016 0.0041 0.176 0.119 -0.294 0.063 0.042 -0.105 0.059 0.04 -0.098 11 O 17 -0.2094 -0.6123 0.7624 -0.1921 0.7903 0.5819 0.9588 0.0246 0.2831 -0.0036 -1.0E-4 0.0037 0.261 0.009 -0.27 0.093 0.003 -0.096 0.087 0.003 -0.09 12 O 17 0.52 -0.0869 0.8498 0.7751 -0.3699 -0.5121 0.3589 0.925 -0.125 -0.0019 8.0E-4 0.0011 0.14 -0.06 -0.08 0.05 -0.021 -0.029 0.047 -0.02 -0.027 13 O 17 -0.429 0.8263 -0.3649 -0.4964 0.1218 0.8595 0.7547 0.5498 0.3579 -0.0029 1.0E-4 0.0029 0.213 -0.007 -0.207 0.076 -0.002 -0.074 0.071 -0.002 -0.069 14 O 17 -0.3324 0.8718 -0.3598 0.3433 0.4672 0.8148 0.8785 0.1473 -0.4545 -0.059 -0.0432 0.1022 4.267 3.128 -7.395 1.522 1.116 -2.639 1.423 1.043 -2.467 15 O 17 0.418 0.76 -0.4976 0.8798 -0.4752 0.0133 0.2264 0.4433 0.8673 -0.001 0.0 9.0E-4 0.069 -0.003 -0.066 0.025 -0.001 -0.024 0.023 -0.001 -0.022 16 O 17 0.093 0.7515 -0.6532 0.4854 0.5386 0.6887 0.8694 -0.3811 -0.3146 -0.0381 -0.0353 0.0734 2.754 2.555 -5.308 0.983 0.912 -1.894 0.919 0.852 -1.771 17 O 17 0.4848 0.3637 0.7954 0.8396 0.0614 -0.5398 -0.2452 0.9295 -0.2756 -0.0085 -0.0025 0.011 0.613 0.181 -0.794 0.219 0.065 -0.283 0.205 0.06 -0.265 18 O 17 0.2677 0.207 0.941 0.9458 0.1302 -0.2977 -0.1842 0.9696 -0.161 -0.0056 -0.0047 0.0103 -2.983 -2.518 5.501 -1.064 -0.898 1.963 -0.995 -0.84 1.835 19 H 1 0.794 -0.508 0.3339 -0.2173 0.2758 0.9363 0.5677 0.816 -0.1086 -0.0081 -0.0036 0.0117 0.281 0.126 -0.408 0.1 0.045 -0.145 0.094 0.042 -0.136 20 Mo 95 -0.0338 0.9751 0.219 0.816 0.1535 -0.5572 0.577 -0.1599 0.8009 -0.1415 -0.1314 0.273 10.241 9.51 -19.751 3.654 3.393 -7.048 3.416 3.172 -6.588 21 O 17 0.1748 0.1419 0.9743 0.977 -0.1476 -0.1538 0.122 0.9788 -0.1644 -0.068 -0.0238 0.0918 4.922 1.719 -6.641 1.756 0.613 -2.37 1.642 0.573 -2.215 22 O 17 0.7689 -0.6051 0.2068 -0.5383 -0.438 0.72 0.345 0.6649 0.6625 -0.0447 -0.0389 0.0836 3.234 2.813 -6.047 1.154 1.004 -2.158 1.079 0.938 -2.017 23 O 17 0.2135 0.6255 0.7504 0.6991 0.4388 -0.5646 0.6825 -0.6451 0.3436 -0.0134 -0.004 0.0174 0.97 0.291 -1.262 0.346 0.104 -0.45 0.324 0.097 -0.421 24 O 17 0.2054 0.9727 -0.1077 0.9786 -0.2057 0.0086 0.0138 0.1071 0.9941 -0.0803 -0.0672 0.1474 5.808 4.861 -10.669 2.072 1.735 -3.807 1.937 1.622 -3.559 25 O 17 0.6741 0.6192 -0.4028 0.4157 0.1328 0.8997 -0.6106 0.774 0.1679 -8.0E-4 -5.0E-4 0.0013 0.059 0.034 -0.093 0.021 0.012 -0.033 0.02 0.011 -0.031 26 O 17 0.9096 0.3801 -0.1678 -0.4143 0.7998 -0.4344 -0.0309 0.4646 0.885 -0.0049 -0.0019 0.0068 0.354 0.137 -0.491 0.126 0.049 -0.175 0.118 0.046 -0.164 27 O 17 0.9573 0.2578 0.1311 -0.0992 -0.1333 0.9861 -0.2717 0.9569 0.1021 -5.0E-4 -4.0E-4 9.0E-4 0.037 0.031 -0.068 0.013 0.011 -0.024 0.012 0.01 -0.023 28 O 17 0.0536 -0.4471 0.8929 0.8426 0.5 0.1998 -0.5358 0.7417 0.4035 -0.0028 -0.0022 0.005 -1.482 -1.191 2.673 -0.529 -0.425 0.954 -0.494 -0.397 0.892 29 H 1 0.2534 0.8415 0.4772 0.9442 -0.3224 0.0671 -0.2103 -0.4336 0.8762 -0.0036 -0.0024 0.006 -0.479 -0.321 0.8 -0.171 -0.114 0.285 -0.16 -0.107 0.267 30 C 13 0.4366 0.7842 0.4408 0.8758 -0.2584 -0.4077 0.2058 -0.5641 0.7996 -0.0027 -1.0E-4 0.0028 0.197 0.007 -0.205 0.07 0.003 -0.073 0.066 0.002 -0.068 31 O 17 0.9645 -0.0378 -0.2613 0.1824 -0.6205 0.7627 0.1909 0.7833 0.5916 -8.0E-4 -7.0E-4 0.0015 0.058 0.05 -0.108 0.021 0.018 -0.039 0.019 0.017 -0.036 32 O 17 -0.2532 0.8253 -0.5047 0.9407 0.3318 0.0707 -0.2258 0.4569 0.8604 -0.0051 -0.0042 0.0093 -2.707 -2.249 4.956 -0.966 -0.802 1.768 -0.903 -0.75 1.653 33 H 1 0.0521 0.8353 -0.5473 0.9958 -0.085 -0.035 0.0757 0.5432 0.8362 -0.0014 -0.0013 0.0027 -0.727 -0.701 1.428 -0.26 -0.25 0.51 -0.243 -0.234 0.476 34 H 1 -3.55821207e-01 -1.54664405e+00 2.45007744e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 78 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 1 42 8 8 8 8 8 8 8 8 1 6 8 8 1 1 1 0.001621268 0.001312733 0.000613725 0.000014214 -0.000006732 -0.000012848 -0.000026297 -0.000007569 0.000014266 0.000006499 -0.000071114 -0.000021156 0.000020829 0.000012753 0.000032818 0.000004460 -0.000003696 -0.000002344 0.000002361 -0.000009806 0.000000725 0.000005123 -0.000008739 -0.000012768 0.000006509 0.000006416 0.000002993 -0.000002275 0.000026981 0.000018335 -0.000007112 -0.000025627 -0.000004827 0.000005189 -0.000000350 0.000000451 0.000010648 -0.000001061 0.000011765 -0.000018540 0.000000382 0.000000803 0.000009371 0.000013842 0.000015106 0.000003365 -0.000007707 -0.000003559 0.000007945 -0.000002165 -0.000013070 0.000003238 -0.000006052 -0.000022865 0.000004464 0.000000620 0.000009129 -0.000007320 0.000059399 0.000008363 -0.000016276 0.000010547 -0.000012405 -0.000005341 -0.000003714 -0.000011017 -0.000000425 0.000002658 0.000015424 0.000025027 -0.000011942 0.000007752 0.000024344 0.000023066 0.000014433 -0.000005895 0.000001963 0.000007182 -0.007654661 -0.005175345 -0.001231280 -0.000005058 0.000003699 0.000003668 -0.000014615 0.000005385 0.000005214 0.000000439 -0.000005293 0.000013926 0.000001791 -0.000011435 -0.000017195 -0.000004309 0.000001931 -0.000012426 0.005987434 0.003890668 0.000587374 0.000010988 -0.000017578 -0.000012062 -0.000007381 0.000002884 0.000006369 0.007654661 0.001166908 (Enter /apps/gaussian/g16c02/g16/l716.exe) 0.7554 0.7554 0.7554 open 1 1 1 -2226.86081858363 -2226.86084147665 -0.000022893023 -2226.86083147072 0.000010005936 -2226.86084182332 -0.000010352600 -2226.86084222884 -0.000000405520 -2226.86084240954 -0.000000180706 -2226.86084242711 -0.000000017569 -2226.86084242918 -0.000000002067 -2226.86084243069 -0.000000001505 -2226.86084243101 -0.000000000325 -2226.86084243 10 0.7554 1.871552348676e+03 -1.563123252811e+04 6.296275616020e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761121500 LenY= 14759727920 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. 0.7554 (Enter /apps/gaussian/g16c02/g16/l716.exe) -0.0080 -0.929 -0.331 -0.310 0.2722 0.9037 0.3306 0.0119 1.389 0.496 0.463 0.7953 -0.0178 -0.6060 -0.2349 -0.4978 0.8349 0.5754 0.621 0.5322 0.7834 -0.6054 -0.1406 -9.0E-4 -8.0E-4 0.0016 0.031 0.026 -0.058 0.011 0.009 -0.021 0.01 0.009 -0.019 2 Mo 95 -0.1487 -0.1398 0.979 0.9432 0.2772 0.1828 -0.297 0.9506 0.0906 -9.0E-4 -8.0E-4 0.0017 0.032 0.028 -0.06 0.011 0.01 -0.021 0.011 0.009 -0.02 3 Mo 95 0.0744 0.9871 -0.1415 0.9972 -0.0743 0.0057 0.0049 0.1415 0.9899 -0.2485 0.1111 0.1374 8.68 -3.88 -4.8 3.097 -1.385 -1.713 2.895 -1.294 -1.601 4 Mo 95 0.3407 -0.318 0.8848 0.9332 4.0E-4 -0.3592 0.1139 0.9481 0.2969 -0.0018 -0.0011 0.0029 0.063 0.038 -0.101 0.023 0.014 -0.036 0.021 0.013 -0.034 5 Mo 95 0.1192 0.9773 -0.175 -0.2904 0.2029 0.9351 0.9495 -0.0606 0.308 -0.01 -0.0023 0.0123 0.348 0.081 -0.428 0.124 0.029 -0.153 0.116 0.027 -0.143 6 Mo 95 0.4756 0.8719 0.1168 0.4647 -0.3617 0.8083 0.747 -0.3301 -0.5771 -0.0063 -0.0058 0.0121 0.456 0.423 -0.879 0.163 0.151 -0.313 0.152 0.141 -0.293 7 O 17 0.2856 -0.2359 0.9289 0.577 0.8162 0.0299 0.7652 -0.5274 -0.3692 -7.0E-4 -3.0E-4 0.001 0.048 0.023 -0.071 0.017 0.008 -0.025 0.016 0.008 -0.024 8 O 17 0.0308 0.2291 0.9729 0.9247 0.3629 -0.1147 -0.3794 0.9032 -0.2006 -0.0013 -0.001 0.0023 0.094 0.075 -0.169 0.034 0.027 -0.06 0.031 0.025 -0.056 9 O 17 0.8538 0.1144 0.5078 -0.4702 -0.2493 0.8466 -0.2234 0.9617 0.1591 -0.009 0.0027 0.0064 0.653 -0.192 -0.461 0.233 -0.069 -0.164 0.218 -0.064 -0.154 10 O 17 0.9512 0.0769 0.2988 -0.259 -0.3277 0.9086 -0.1678 0.9417 0.2918 -0.0025 -0.0016 0.0041 0.178 0.119 -0.296 0.063 0.042 -0.106 0.059 0.04 -0.099 11 O 17 -0.218 -0.5834 0.7824 -0.1816 0.8119 0.5548 0.9589 0.0212 0.283 -0.0037 -1.0E-4 0.0038 0.266 0.008 -0.273 0.095 0.003 -0.098 0.089 0.003 -0.091 12 O 17 0.5177 -0.0905 0.8507 0.8465 -0.09 -0.5247 0.124 0.9918 0.03 -0.0019 8.0E-4 0.0011 0.136 -0.056 -0.08 0.049 -0.02 -0.028 0.045 -0.019 -0.027 13 O 17 -0.3835 0.8269 -0.4112 -0.4883 0.1964 0.8503 0.7839 0.5269 0.3285 -0.0031 3.0E-4 0.0028 0.227 -0.024 -0.203 0.081 -0.009 -0.072 0.076 -0.008 -0.068 14 O 17 -0.2992 0.8796 -0.3698 0.3391 0.4603 0.8205 0.8919 0.1201 -0.436 -0.0599 -0.0447 0.1047 4.335 3.237 -7.573 1.547 1.155 -2.702 1.446 1.08 -2.526 15 O 17 0.4331 0.7359 -0.5205 0.8796 -0.4711 0.0659 0.1967 0.4864 0.8513 -9.0E-4 1.0E-4 9.0E-4 0.068 -0.004 -0.064 0.024 -0.001 -0.023 0.023 -0.001 -0.021 16 O 17 0.1098 0.7606 -0.6399 0.5149 0.5072 0.6911 0.8502 -0.4054 -0.336 -0.0371 -0.0339 0.071 2.686 2.454 -5.141 0.958 0.876 -1.834 0.896 0.819 -1.715 17 O 17 0.4448 0.3813 0.8104 0.8271 0.1722 -0.535 -0.3435 0.9083 -0.2388 -0.0088 -0.0027 0.0115 0.637 0.197 -0.834 0.227 0.07 -0.298 0.212 0.066 -0.278 18 O 17 0.2955 0.2033 0.9335 0.9392 0.117 -0.3228 -0.1748 0.9721 -0.1563 -0.0057 -0.0048 0.0104 -3.029 -2.541 5.569 -1.081 -0.907 1.987 -1.01 -0.847 1.858 19 H 1 0.7809 -0.5142 0.3546 -0.2339 0.2856 0.9293 0.5792 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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) 0 2-A -2226.8608424 0.755402 0. 0.750025 8.478E-9 1.013E-5 -29.6550574,-5.5285173,35.1835747,4.2720323,3.3388474,-3.9071665 C01 [X(C1H5Mo6O22Pt1)] -0.3118259 -1.6420277 2.4586999 -0.000033443 -0.000032677 -0.000013573 0.000002478 -0.000004883 0.000001145 0.000005840 0.000000487 0.000008271 -0.000000725 0.000001053 -0.000000603 0.000000569 -0.000005456 0.000003167 0.000004278 0.000003185 -0.000009490 -0.000003260 0.000000575 -0.000004383 -0.000002286 -0.000003715 -0.000007900 0.000002309 0.000002372 0.000000936 0.000001252 0.000000868 0.000002377 -0.000003927 -0.000000866 0.000001904 0.000003553 -0.000000483 -0.000008479 -0.000002856 0.000002734 0.000003207 -0.000000794 0.000000969 0.000006266 -0.000000963 0.000003403 0.000007240 0.000000571 -0.000000400 -0.000006362 0.000005076 0.000001340 -0.000008431 -0.000007679 -0.000007226 -0.000013426 0.000002368 0.000002489 0.000001696 0.000001875 0.000002586 0.000004720 0.000006910 0.000004297 0.000002866 0.000002260 0.000001035 -0.000003397 0.000004438 0.000004266 0.000006603 0.000002836 0.000003564 0.000007931 0.000002793 0.000001791 -0.000003894 -0.000006465 0.000003753 -0.000010246 -0.000017252 -0.000012290 -0.000006197 -0.000002048 0.000000218 0.000005352 -0.000001378 -0.000002102 -0.000001816 -0.000006613 0.000003086 -0.000008276 -0.000001485 -0.000006513 -0.000001358 -0.000004116 -0.000000781 0.000008809 0.000058425 0.000038657 0.000030177 -0.000013226 -0.000003081 0.000003573 0.000000686 -0.000002255 0.000001592 1134.7155000000002 AuxInfo=1/1/N:30,31;2;3;6;20;5;4;7;10;15;27;8;9;11;12;13;14;16;17;18;21;22;23;24;25;26;28;32;1;33/CRV:1.1,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1OOOOOOO1O1O1HMoOO1O1O1OOOO1HC2O1O1HHH/rB:;;;;;s1;s2;s3;s4;s3s5;s2s6;s3s5;s5;s4;s2;s6;s6;s10;s14;s4s20;s4;s20;s20;s4s6;s2s3;s5;s3;s7;s1;s30;s5;s1;s27;s15;/rC:-.7156,-1.6184,1.5559;-3.5456,1.306,-.1104;-.435,3.15,-.2994;1.2051,-1.9838,-.7011;2.0386,1.9281,1.0272;-2.274,-1.6895,-1.365;-1.5587,-.0393,.6293;-4.2779,.772,1.3286;-.4545,2.5067,-1.8866;1.2351,.2472,-.5208;.0918,2.0628,1.2589;-3.2886,-.1023,-1.4056;1.6407,3.166,-.2481;3.5409,1.1099,.2792;2.8406,-1.549,.4087;-4.7666,2.1822,-.9111;-2.9635,-2.6397,-2.5967;-2.4908,-2.574,.1183;.6612,.635,-1.2006;3.5279,-.1046,-1.2811;2.4887,-1.5911,-2.0372;1.0548,-3.6493,-.4789;3.3644,1.0265,-2.5398;5.1461,-.6304,-1.3335;-.4907,-1.57,-1.7441;-2.2557,2.6056,.2093;1.7354,.1982,2.2516;-.6052,4.8485,-.277;-.939,.6932,.825;.0954,-3.0079,2.4205;.6181,-3.8614,2.9864;2.6986,2.7933,2.3284;.5039,-.6569,2.0869;1.7382,.4642,3.1766;2.645,-1.078,1.2392;/R:/0/N:30,31,7,1;6,2,20,4,3,5,17,18,8,16,23,24,10,15,22,9,28,27,32,12,25,21,26,14,11,13/E:;(7,8)(9,10)(11,12)(13,14)(16,17)(25,26)/CRV:1.2,2.1,4.3;7.1,8.1,9.1,10.1,11.1,12.1,15.1,16.1,17.1,19.1 Gaussian 16 GINC-C0007 RABBANI15 Checking optimization ES64L-G16RevC.02 99 C1[X(CH5Mo6O22Pt)] 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 0 0 1134.7155000000002 AuxInfo=1/1/N:30,31;2;3;6;20;5;4;7;10;15;27;8;9;11;12;13;14;16;17;18;21;22;23;24;25;26;28;32;1;33/CRV:1.1,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1OOOOOOO1O1O1HMoOO1O1O1OOOO1HC2O1O1HHH/rB:;;;;;s1;s2;s3;s4;s3s5;s2s6;s3s5;s5;s4;s2;s6;s6;s10;s14;s4s20;s4;s20;s20;s4s6;s2s3;s5;s3;s7;s1;s30;s5;s1;s27;s15;/rC:-.7156,-1.6184,1.5559;-3.5456,1.306,-.1104;-.435,3.15,-.2994;1.2051,-1.9837,-.7011;2.0386,1.9281,1.0272;-2.274,-1.6895,-1.365;-1.5587,-.0393,.6293;-4.2779,.772,1.3286;-.4545,2.5067,-1.8866;1.2351,.2472,-.5208;.0918,2.0628,1.2589;-3.2886,-.1023,-1.4056;1.6407,3.166,-.2481;3.5409,1.1099,.2792;2.8406,-1.549,.4087;-4.7666,2.1822,-.9111;-2.9635,-2.6397,-2.5967;-2.4908,-2.574,.1183;.6612,.635,-1.2006;3.5279,-.1046,-1.2811;2.4887,-1.5911,-2.0372;1.0549,-3.6493,-.4789;3.3643,1.0265,-2.5398;5.1461,-.6304,-1.3335;-.4907,-1.57,-1.7441;-2.2557,2.6056,.2093;1.7354,.1982,2.2516;-.6052,4.8485,-.277;-.939,.6932,.825;.0954,-3.0079,2.4205;.6181,-3.8614,2.9864;2.6986,2.7933,2.3284;.5039,-.6569,2.0869;1.7382,.4642,3.1766;2.645,-1.078,1.2392;/R:/0/N:30,31,7,1;6,2,20,4,3,5,17,18,8,16,23,24,10,15,22,9,28,27,32,12,25,21,26,14,11,13/E:;(7,8)(9,10)(11,12)(13,14)(16,17)(25,26)/CRV:1.2,2.1,4.3;7.1,8.1,9.1,10.1,11.1,12.1,15.1,16.1,17.1,19.1 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 34 35 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 1 98 16 16 16 16 16 16 16 16 1 12 16 16 1 1 1 194.9648000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 15.9949146 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1176.2400000 206.6400000 206.6400000 206.6400000 206.6400000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 10 14 15 20 20 20 27 27 30 4 7 30 33 8 12 16 26 5 9 11 13 26 28 10 15 20 21 22 25 11 13 14 27 32 12 17 18 25 29 19 20 35 21 23 24 33 34 31 2.9861 2.0157 1.8264 1.6412 1.7006 1.9305 1.7029 1.8588 3.0613 1.7127 1.9717 2.0764 1.9673 1.7071 2.2384 2.0238 3.0435 1.8939 1.687 2.0334 1.9652 1.8213 1.867 2.141 1.6963 1.8842 1.7016 1.7406 1.827 0.9793 0.9705 1.9773 0.9746 1.9651 1.7001 1.7023 1.5083 0.9624 1.1498 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 4 4 4 7 30 8 8 8 12 12 16 5 5 5 9 9 9 9 11 11 11 13 13 26 1 1 1 1 1 1 10 10 10 10 15 15 15 15 20 20 21 21 22 3 3 3 11 11 11 11 13 13 13 14 14 27 12 12 12 17 17 18 1 4 2 5 4 4 4 4 14 14 14 21 21 23 4 2 5 1 1 1 1 1 2 2 2 2 2 2 3 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 10 12 14 15 20 20 20 20 20 20 20 20 20 25 26 27 7 30 33 33 33 12 16 26 16 26 26 9 26 28 11 13 26 28 13 26 28 26 28 28 10 15 20 21 22 25 15 20 21 25 20 21 22 25 22 25 22 25 25 14 27 32 13 14 27 32 14 27 32 27 32 32 17 18 25 18 25 25 29 19 6 20 35 14 23 24 21 23 24 23 24 24 6 3 34 90.9976 88.803 80.6937 90.0363 87.8559 113.3266 104.5161 111.8872 98.9382 122.2133 102.6341 105.1213 121.6897 118.1646 121.8942 92.1297 97.1917 112.625 73.5993 83.7026 124.3925 157.0632 95.261 100.3486 79.9687 94.5324 124.0139 160.6986 87.9329 80.0012 74.3885 52.3913 80.8566 81.3563 49.8419 78.1488 102.2291 155.7211 134.6407 114.3998 110.9765 99.2755 101.1963 130.6526 117.1228 116.3096 79.6021 150.9724 81.2378 105.072 101.136 156.737 105.9902 89.3685 102.5804 91.6328 103.6847 112.2936 117.777 106.4147 106.3716 109.3685 103.2606 109.5051 132.2019 125.4537 114.1361 103.5245 118.5848 122.7243 140.5101 100.1489 101.9914 99.6463 104.9039 105.9151 133.9688 142.3021 109.022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 A82 A83 A84 A85 7 10 1 7 10 1 1 4 30 1 4 30 30 22 31 30 22 31 4 1 15 4 1 15 -1 -1 -1 -2 -2 -2 179.8006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.9016 179.713 177.8965 184.6401 178.3551 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 7 7 7 7 7 7 30 30 30 30 30 30 33 33 33 33 33 33 4 33 8 16 26 8 12 16 9 9 9 26 26 26 28 28 28 5 9 11 13 28 1 15 20 21 25 1 10 20 21 22 25 1 1 1 10 10 10 15 15 15 22 22 22 25 25 25 1 10 15 20 21 22 3 11 13 27 32 3 11 13 14 32 17 18 25 12 17 18 5 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 14 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 12 12 12 26 26 26 5 5 5 5 5 5 5 5 5 26 26 26 26 26 10 10 10 10 10 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 14 14 14 14 14 27 27 27 27 27 12 12 12 25 25 25 20 20 20 20 10 15 20 21 22 25 10 15 20 21 22 25 10 15 20 21 22 25 29 29 6 6 6 3 3 3 14 27 32 14 27 32 14 27 32 2 2 2 2 2 19 19 19 19 19 35 35 35 35 35 35 14 23 24 14 23 24 14 23 24 14 23 24 14 23 24 6 6 6 6 6 6 20 20 20 20 20 34 34 34 34 34 2 2 2 4 4 4 4 21 23 24 41.7014 114.9529 71.585 48.3392 -142.9387 -41.1878 -136.1951 -62.9436 -106.3115 -129.5573 39.1648 140.9157 -48.1719 25.0795 -18.2884 -41.5342 127.188 -131.0611 -80.0334 0.6595 -62.2412 -172.3706 76.4806 136.1611 -3.0821 -112.3158 17.9708 -97.0868 156.1163 126.5868 11.5293 -95.2676 -108.6627 136.2798 29.4829 -83.4409 29.321 -92.1355 -83.9006 143.9791 -99.8194 162.552 111.6017 82.3985 -18.5308 -18.1128 60.1411 113.7493 143.8286 -106.9759 57.5367 7.9358 -101.7857 122.0506 46.2021 -63.5193 160.317 -55.6591 -165.3806 58.4558 -119.3142 130.9643 -5.1993 102.3012 -7.4203 -143.5839 -22.2315 -103.4826 -100.9456 -145.1711 177.3353 63.6263 -39.0432 16.7205 -71.8827 87.2196 178.7517 -100.9517 -85.1018 -119.9268 122.466 19.898 160.8959 46.4287 -81.966 118.923 -125.3914 -10.8424 -45.4616 -41.5813 77.4254 -173.7418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.02011 0.00150 0.00209 0.00266 0.00376 0.00496 0.00585 0.00651 0.00698 0.00813 0.00865 0.01144 0.01299 0.01564 0.01872 0.01999 0.02262 0.02399 0.02538 0.02830 0.02866 0.03156 0.03506 0.03596 0.03823 0.04101 0.04228 0.04766 0.05195 0.05766 0.05840 0.06236 0.06575 0.06982 0.07261 0.07436 0.07492 0.07648 0.08109 0.08332 0.08833 0.09291 0.09515 0.09845 0.10095 0.10674 0.10955 0.11168 0.11493 0.11837 0.12501 0.12836 0.12909 0.13156 0.13789 0.14127 0.14408 0.14852 0.15363 0.16207 0.16770 0.17373 0.17495 0.17899 0.18069 0.18486 0.19478 0.19518 0.20224 0.21883 0.22114 0.23296 0.24586 0.24948 0.27192 0.28910 0.29271 0.29529 0.31308 0.34963 0.35169 0.40080 0.42331 0.43460 0.44573 0.44767 0.46410 0.49145 0.49365 0.50411 0.50992 0.51184 0.51939 0.52564 0.52890 0.58998 0.69548 1.02975 1.10902 R37 R4 R24 R12 R15 1 0.83478 -0.29676 -0.19819 -0.08365 -0.07918 R1 A77 D74 A29 A28 Angle between quadratic step and forces= 97.75 degrees. 1 2 0.00028250 0.00000005 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 5.64290 3.80911 3.45132 3.10146 3.21375 3.64805 3.21801 3.51260 5.78496 3.23653 3.72593 3.92378 3.71759 3.22601 4.23005 3.82439 5.75146 3.57897 3.18794 3.84266 3.71365 3.44167 3.52816 4.04585 3.20550 3.56059 3.21549 3.28928 3.45253 1.85059 1.83396 3.73653 1.84175 3.71342 3.21270 3.21684 2.85030 1.81870 2.17284 1.58821 1.54991 1.40837 1.57143 1.53338 1.97792 1.82415 1.95280 1.72680 2.13302 1.79130 1.83471 2.12389 2.06236 2.12746 1.60797 1.69631 1.96568 1.28455 1.46089 2.17106 2.74127 1.66262 1.75141 1.39572 1.64990 2.16445 2.80472 1.53472 1.39628 1.29832 0.91440 1.41121 1.41994 0.86991 1.36395 1.78423 2.71785 2.34992 1.99665 1.93691 1.73268 1.76621 2.28032 2.04418 2.02999 1.38932 2.63497 1.41787 1.83385 1.76516 2.73558 1.84988 1.55977 1.79037 1.59929 1.80964 1.95989 2.05560 1.85729 1.85653 1.90884 1.80224 1.91122 2.30736 2.18958 1.99205 1.80684 2.06970 2.14194 2.45236 1.74793 1.78008 1.73916 1.83092 1.84857 2.33820 2.48364 1.90279 3.13811 2.93044 3.13658 3.10488 3.22258 3.11288 0.72783 2.00631 1.24939 0.84368 -2.49475 -0.71886 -2.37705 -1.09857 -1.85549 -2.26120 0.68356 2.45944 -0.84076 0.43772 -0.31919 -0.72491 2.21985 -2.28745 -1.39685 0.01151 -1.08631 -3.00844 1.33484 2.37646 -0.05379 -1.96028 0.31365 -1.69448 2.72474 2.20936 0.20122 -1.66273 -1.89652 2.37853 0.51457 -1.45632 0.51175 -1.60807 -1.46434 2.51291 -1.74218 2.83707 1.94782 1.43812 -0.32342 -0.31613 1.04966 1.98530 2.51028 -1.86708 1.00421 0.13851 -1.77650 2.13019 0.80638 -1.10862 2.79806 -0.97143 -2.88644 1.02025 -2.08243 2.28576 -0.09075 1.78549 -0.12951 -2.50601 -0.38801 -1.80611 -1.76183 -2.53371 3.09508 1.11049 -0.68143 0.29183 -1.25459 1.52227 3.11981 -1.76194 -1.48531 -2.09312 2.13743 0.34729 2.80816 0.81033 -1.43058 2.07560 -2.18849 -0.18923 -0.79345 -0.72573 1.35133 -3.03237 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0.00005 0.00010 0.00005 0.00001 0.00000 -0.00001 0.00007 0.00005 0.00009 0.00003 0.00010 -0.00009 -0.00013 0.00006 -0.00010 -0.00008 -0.00003 0.00005 0.00005 -0.00010 -0.00004 -0.00010 0.00009 0.00006 0.00014 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00012 0.00011 -0.00006 0.00008 0.00002 0.00002 -0.00008 0.00004 0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00000 -0.00008 0.00018 -0.00005 -0.00010 -0.00013 -0.00003 0.00002 -0.00001 0.00001 -0.00020 -0.00016 -0.00011 0.00001 -0.00019 -0.00023 -0.00022 -0.00018 -0.00013 -0.00001 -0.00022 -0.00025 -0.00023 -0.00019 -0.00013 -0.00002 -0.00022 -0.00026 0.00019 0.00024 0.00028 0.00028 0.00032 -0.00063 -0.00067 -0.00060 0.00008 -0.00002 -0.00019 0.00001 -0.00009 -0.00025 -0.00007 -0.00017 -0.00033 0.00046 0.00051 0.00043 0.00069 0.00048 -0.00001 0.00000 -0.00000 0.00003 -0.00005 -0.00015 -0.00000 0.00004 0.00010 0.00013 -0.00014 -0.00015 -0.00015 -0.00010 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00004 0.00007 0.00007 0.00012 -0.00001 -0.00001 0.00004 0.00023 0.00008 0.00021 0.00005 -0.00001 -0.00004 -0.00020 -0.00041 -0.00004 -0.00009 0.00007 0.00021 0.00018 0.00017 0.00027 0.00021 -0.00009 -0.00006 -0.00006 -0.00014 -0.00012 -0.00012 0.00023 0.00018 0.00016 0.00018 5.64327 3.80905 3.45134 3.10123 3.21376 3.64815 3.21801 3.51250 5.78499 3.23655 3.72593 3.92346 3.71777 3.22602 4.22978 3.82439 5.75140 3.57891 3.18796 3.84274 3.71370 3.44181 3.52818 4.04537 3.20548 3.56052 3.21547 3.28938 3.45250 1.85060 1.83396 3.73646 1.84176 3.71348 3.21270 3.21684 2.85190 1.81870 2.17283 1.58794 1.55008 1.40843 1.57141 1.53340 1.97799 1.82414 1.95288 1.72678 2.13288 1.79133 1.83482 2.12388 2.06241 2.12753 1.60801 1.69620 1.96569 1.28458 1.46088 2.17101 2.74128 1.66275 1.75133 1.39587 1.64993 2.16461 2.80496 1.53444 1.39628 1.29835 0.91445 1.41131 1.41999 0.86992 1.36396 1.78423 2.71792 2.34998 1.99675 1.93693 1.73279 1.76612 2.28019 2.04424 2.02989 1.38924 2.63493 1.41792 1.83390 1.76505 2.73554 1.84978 1.55987 1.79043 1.59943 1.80964 1.95986 2.05562 1.85727 1.85655 1.90885 1.80236 1.91133 2.30730 2.18966 1.99207 1.80686 2.06962 2.14198 2.45239 1.74794 1.78010 1.73912 1.83089 1.84857 2.33811 2.48382 1.90274 3.13801 2.93031 3.13655 3.10490 3.22257 3.11289 0.72762 2.00614 1.24929 0.84369 -2.49494 -0.71909 -2.37728 -1.09876 -1.85561 -2.26121 0.68334 2.45919 -0.84099 0.43753 -0.31933 -0.72492 2.21963 -2.28771 -1.39666 0.01176 -1.08603 -3.00816 1.33515 2.37582 -0.05446 -1.96088 0.31373 -1.69451 2.72456 2.20937 0.20113 -1.66299 -1.89659 2.37836 0.51424 -1.45586 0.51226 -1.60764 -1.46365 2.51339 -1.74219 2.83707 1.94782 1.43815 -0.32347 -0.31628 1.04966 1.98535 2.51038 -1.86696 1.00407 0.13835 -1.77664 2.13009 0.80635 -1.10865 2.79808 -0.97144 -2.88644 1.02029 -2.08236 2.28583 -0.09062 1.78548 -0.12952 -2.50597 -0.38778 -1.80603 -1.76162 -2.53367 3.09507 1.11045 -0.68163 0.29142 -1.25463 1.52218 3.11988 -1.76173 -1.48512 -2.09295 2.13770 0.34749 2.80807 0.81027 -1.43064 2.07546 -2.18861 -0.18936 -0.79322 -0.72555 1.35149 -3.03219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000006 0.001631 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 1.771134e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 10 14 15 20 20 20 27 27 30 4 7 30 33 8 12 16 26 5 9 11 13 26 28 10 15 20 21 22 25 11 13 14 27 32 12 17 18 25 29 19 20 35 21 23 24 33 34 31 2.9861 2.0157 1.8264 1.6412 1.7006 1.9305 1.7029 1.8588 3.0613 1.7127 1.9717 2.0764 1.9673 1.7071 2.2384 2.0238 3.0435 1.8939 1.687 2.0334 1.9652 1.8213 1.867 2.141 1.6963 1.8842 1.7016 1.7406 1.827 0.9793 0.9705 1.9773 0.9746 1.9651 1.7001 1.7023 1.5083 0.9624 1.1498 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 4 4 4 7 30 8 8 8 12 12 16 5 5 5 9 9 9 9 11 11 11 13 13 26 1 1 1 1 1 1 10 10 10 10 15 15 15 15 20 20 21 21 22 3 3 3 11 11 11 11 13 13 13 14 14 27 12 12 12 17 17 18 1 4 2 5 4 4 4 4 14 14 14 21 21 23 4 2 5 1 1 1 1 1 2 2 2 2 2 2 3 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 10 12 14 15 20 20 20 20 20 20 20 20 20 25 26 27 7 30 33 33 33 12 16 26 16 26 26 9 26 28 11 13 26 28 13 26 28 26 28 28 10 15 20 21 22 25 15 20 21 25 20 21 22 25 22 25 22 25 25 14 27 32 13 14 27 32 14 27 32 27 32 32 17 18 25 18 25 25 29 19 6 20 35 14 23 24 21 23 24 23 24 24 6 3 34 90.9976 88.803 80.6937 90.0363 87.8559 113.3266 104.5161 111.8872 98.9382 122.2133 102.6341 105.1213 121.6897 118.1646 121.8942 92.1297 97.1917 112.625 73.5993 83.7026 124.3925 157.0632 95.261 100.3486 79.9687 94.5324 124.0139 160.6986 87.9329 80.0012 74.3885 52.3913 80.8566 81.3563 49.8419 78.1488 102.2291 155.7211 134.6407 114.3998 110.9765 99.2755 101.1963 130.6526 117.1228 116.3096 79.6021 150.9724 81.2378 105.072 101.136 156.737 105.9902 89.3685 102.5804 91.6328 103.6847 112.2936 117.777 106.4147 106.3716 109.3685 103.2606 109.5051 132.2019 125.4537 114.1361 103.5245 118.5848 122.7243 140.5101 100.1489 101.9914 99.6463 104.9039 105.9151 133.9688 142.3021 109.022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 A83 A84 7 10 1 7 10 1 4 30 1 4 30 22 31 30 22 4 1 15 4 1 -1 -1 -1 -2 -2 179.8006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.9016 179.713 177.8965 184.6401 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 7 7 7 7 7 7 30 30 30 30 30 30 33 33 33 33 33 33 4 33 8 16 26 8 12 16 9 9 9 26 26 26 28 28 28 5 9 11 13 28 1 15 20 21 25 1 10 20 21 22 25 1 1 1 10 10 10 15 15 15 22 22 22 25 25 25 1 10 15 20 21 22 3 11 13 27 32 3 11 13 14 32 17 18 25 12 17 18 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 12 12 12 26 26 26 5 5 5 5 5 5 5 5 5 26 26 26 26 26 10 10 10 10 10 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 14 14 14 14 14 27 27 27 27 27 12 12 12 25 25 25 20 20 20 10 15 20 21 22 25 10 15 20 21 22 25 10 15 20 21 22 25 29 29 6 6 6 3 3 3 14 27 32 14 27 32 14 27 32 2 2 2 2 2 19 19 19 19 19 35 35 35 35 35 35 14 23 24 14 23 24 14 23 24 14 23 24 14 23 24 6 6 6 6 6 6 20 20 20 20 20 34 34 34 34 34 2 2 2 4 4 4 4 21 23 41.7014 114.9529 71.585 48.3392 -142.9387 -41.1878 -136.1951 -62.9436 -106.3115 -129.5573 39.1648 140.9157 -48.1719 25.0795 -18.2884 -41.5342 127.188 -131.0611 -80.0334 0.6595 -62.2412 -172.3706 76.4806 136.1611 -3.0821 -112.3158 17.9708 -97.0868 156.1163 126.5868 11.5293 -95.2676 -108.6627 136.2798 29.4829 -83.4409 29.321 -92.1355 -83.9006 143.9791 -99.8194 162.552 111.6017 82.3985 -18.5308 -18.1128 60.1411 113.7493 143.8286 -106.9759 57.5367 7.9358 -101.7857 122.0506 46.2021 -63.5193 160.317 -55.6591 -165.3806 58.4558 -119.3142 130.9643 -5.1993 102.3012 -7.4203 -143.5839 -22.2315 -103.4826 -100.9456 -145.1711 177.3353 63.6263 -39.0432 16.7205 -71.8827 87.2196 178.7517 -100.9517 -85.1018 -119.9268 122.466 19.898 160.8959 46.4287 -81.966 118.923 -125.3914 -10.8424 -45.4616 -41.5813 77.4254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1180 A 1023 A 1023 1696 1180 146 145 5236.5437209807 35 35 35 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 4.397460 0.000000 5.124300 3.621045 0.000000 2.986094 5.808633 5.404300 0.000000 4.521406 5.732763 3.061268 4.357122 0.000000 3.311421 3.487635 5.285620 3.554065 6.116212 0.000000 2.015696 2.510907 3.506704 3.631718 4.119481 2.685452 0.000000 4.296040 1.700641 4.803454 6.463539 6.428532 4.162936 2.922554 0.000000 5.379201 3.761866 1.712699 4.931924 3.878160 4.603351 3.745849 5.288229 0.000000 3.405701 4.913727 3.356239 2.238448 2.422254 4.096017 3.034880 5.838617 3.134546 0.000000 3.780431 3.959596 1.971677 4.632041 1.965178 5.153776 2.745862 4.556916 3.223233 2.787644 0.000000 4.205877 1.930466 4.465877 4.922324 6.198383 1.884184 2.671512 3.036257 3.882098 4.622659 4.818095 0.000000 5.630022 5.511466 2.076374 5.187965 1.821253 6.336237 4.613058 6.576251 2.740250 2.959419 2.426306 6.026560 0.000000 5.214528 7.099874 4.506000 3.998442 1.867022 6.659762 5.239205 7.896134 4.754390 2.588561 3.709986 7.137877 2.848894 0.000000 3.737319 7.014569 5.771613 2.023781 3.621624 5.415265 4.656396 7.543666 5.707450 2.582266 4.617813 6.553764 4.909437 2.752631 0.000000 6.077993 1.702895 4.480410 7.284288 7.080468 4.626999 4.195088 2.691434 4.433024 6.318048 5.322359 2.765515 6.516243 8.460575 8.575217 0.000000 4.831177 4.699788 6.722420 4.626114 7.682342 1.701562 4.375129 5.364187 5.769313 5.502006 6.805405 2.821778 7.773062 8.039720 6.626483 5.416854 0.000000 2.476152 4.027317 6.096327 3.831405 6.450667 1.740612 2.748542 3.981762 5.829281 4.717060 5.428737 3.011338 7.081780 7.069548 5.436839 5.372231 2.756621 0.000000 3.817294 4.397232 2.887709 2.720879 2.921016 3.747733 2.954849 5.550697 2.284432 0.970490 2.900304 4.023229 2.876220 3.272269 3.479897 5.651453 5.080467 4.687489 0.000000 5.324265 7.307142 5.221136 3.043543 3.417317 6.015046 5.433930 8.277057 4.800470 2.441017 4.791237 6.817611 3.914756 1.977285 2.326883 8.611933 7.091974 6.654441 2.961657 0.000000 4.814424 6.965469 5.834862 1.893909 4.688067 4.810863 5.089153 7.918303 5.047462 2.692621 5.473604 5.999338 5.152678 3.710556 2.471490 8.255013 5.580241 5.514320 2.999192 1.965056 0.000000 3.376281 6.771570 6.962874 1.686985 5.860320 3.963223 4.592420 7.159117 6.492761 3.900887 6.047755 5.683756 6.844302 5.422617 2.896197 8.251212 4.653153 3.752928 4.362433 4.395970 2.953021 0.000000 6.357392 7.329879 4.895242 4.135800 3.910710 6.367697 5.951105 8.569322 4.147405 3.035962 5.119890 6.842672 3.577745 2.825707 3.949855 8.372635 7.313436 7.369699 3.042008 1.700089 2.805592 5.607513 0.000000 6.609363 8.988346 6.819748 4.214564 4.666381 7.495312 7.011131 9.892663 6.443102 4.089748 6.286454 8.451472 5.280021 2.864619 3.032171 10.312657 8.449759 8.012937 4.661873 1.702281 2.912027 5.155752 2.715736 0.000000 3.308036 4.502464 4.936456 2.033446 5.129772 1.827000 3.019338 5.410090 4.079387 2.788798 4.749176 3.177518 5.404713 5.246859 3.966502 5.749443 2.825906 2.911524 2.546459 4.302480 2.993871 2.883224 4.715596 5.729315 0.000000 4.693316 1.858788 1.967265 5.819610 4.423661 4.574531 2.767250 2.950270 2.765334 4.275604 2.628064 3.317750 3.962966 5.986815 6.578197 2.782014 5.990584 5.185737 3.791992 6.558668 6.720711 7.110297 6.452587 8.224227 4.936236 0.000000 3.129152 5.890286 4.464430 3.709575 2.140972 5.720031 3.679657 6.110764 5.220102 2.817653 2.676533 6.221419 3.881394 2.825141 2.769586 7.497727 7.323916 5.486110 3.641766 3.973040 4.707785 4.766769 5.128072 5.017180 4.903908 5.088726 0.000000 6.722502 4.606804 1.707131 7.080693 4.149585 6.834691 5.061718 5.716980 2.845558 4.961627 3.256431 5.743178 2.806361 5.610366 7.298742 4.982806 8.186222 7.668437 4.495556 6.528660 7.357885 8.660712 5.956929 8.013226 6.584996 2.826837 5.787668 0.000000 2.434667 2.836367 2.748480 3.753961 3.229865 3.500793 0.979288 3.377609 3.297955 2.595575 1.768233 3.336021 3.731105 4.532191 4.414320 4.458960 5.187932 3.685419 2.582063 5.002533 5.015897 4.953029 5.472822 6.590822 3.453029 2.402078 3.071254 4.311848 0.000000 1.826359 6.186350 6.752608 3.467635 5.484654 4.656347 3.841404 5.882603 7.018793 4.532742 5.202039 5.876372 6.901141 5.780374 3.702948 7.853346 5.887603 3.489443 5.167444 5.823505 5.254136 3.120600 7.180983 6.727091 4.444595 6.475104 3.605178 8.335980 4.160885 0.000000 2.975893 7.323130 7.814399 4.179463 6.274966 5.658267 4.990259 6.941729 8.090078 5.437113 6.193382 6.977267 7.803342 6.370702 4.114769 8.983930 6.744720 4.421348 6.144130 6.386921 5.821519 3.499127 7.872267 7.042948 5.371928 7.602129 4.274224 9.381247 5.276391 1.149818 0.000000 5.631753 6.866582 4.105094 5.850551 1.696277 7.646126 5.388486 7.331914 5.271621 4.091756 2.910826 7.627158 2.810050 2.782575 4.749861 8.160743 9.264626 7.786062 4.611193 4.702585 6.190793 7.217322 5.221513 5.578676 6.767263 5.391708 2.769129 4.682618 4.461238 6.359161 7.003345 0.000000 1.641222 5.008012 4.590085 3.166278 3.187632 4.549605 2.600161 5.048082 5.168782 2.855287 2.872772 5.185418 4.621646 3.951313 3.012031 6.695385 6.155544 4.064375 3.535777 4.559984 4.671244 3.980067 5.694097 5.766224 4.062019 4.667437 1.508313 6.093267 2.344640 2.409339 3.330251 4.096239 0.000000 3.603412 6.279397 4.900821 4.616597 2.617857 6.431282 4.196625 6.301022 5.883431 3.737744 2.990594 6.825320 4.363182 3.472977 3.595743 7.872295 8.066597 6.038858 4.510912 4.837112 5.654286 5.545252 5.969695 5.757812 5.772252 5.416692 0.962416 6.053098 3.570601 3.914810 4.472326 2.658292 1.991871 0.000000 3.418456 6.769643 5.452447 2.580429 3.073976 5.599307 4.372875 7.166384 5.676913 2.615648 4.047702 6.569184 4.607830 2.551701 0.974613 8.377648 6.971981 5.465438 3.580837 2.842405 3.320057 3.477351 4.384897 3.615857 4.356048 6.216576 1.865740 6.927152 4.019138 3.408867 3.861148 4.021960 2.340944 2.637033 0.000000 CH5Mo6O22Pt(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 0 0 1134.7155000000002 AuxInfo=1/1/N:30,31;2;3;6;20;5;4;7;10;15;27;8;9;11;12;13;14;16;17;18;21;22;23;24;25;26;28;32;1;33/CRV:1.1,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1OOOOOOO1O1O1HMoOO1O1O1OOOO1HC2O1O1HHH/rB:;;;;;s1;s2;s3;s4;s3s5;s2s6;s3s5;s5;s4;s2;s6;s6;s10;s14;s4s20;s4;s20;s20;s4s6;s2s3;s5;s3;s7;s1;s30;s5;s1;s27;s15;/rC:-.7484,-1.6536,1.5285;-3.5312,1.313,-.1428;-.4075,3.1416,-.2459;1.2113,-1.9947,-.6986;2.0346,1.8847,1.1061;-2.2534,-1.6698,-1.4211;-1.5657,-.0553,.6117;-4.2927,.7608,1.274;-.4014,2.5234,-1.8431;1.2503,.233,-.4826;.0847,2.0271,1.3044;-3.2583,-.0763,-1.4551;1.667,3.1447,-.1565;3.5458,1.0696,.3728;2.8286,-1.5869,.4475;-4.7325,2.2087,-.9517;-2.9255,-2.5965,-2.68;-2.5022,-2.5762,.0439;.6911,.6347,-1.1665;3.5547,-.1202,-1.2065;2.5213,-1.5886,-2.0048;1.0478,-3.6626,-.5055;3.4205,1.0315,-2.4499;5.1706,-.6546,-1.2376;-.4629,-1.5547,-1.7657;-2.2402,2.5999,.2209;1.6995,.1376,2.2974;-.5687,4.8405,-.1997;-.9456,.6704,.8302;.0389,-3.0611,2.3856;.5464,-3.9265,2.9474;2.6754,2.7255,2.4327;.4665,-.7077,2.0968;1.6868,.389,3.2263;2.6204,-1.1278,1.2817;/R:/0/N:30,31,7,1;6,2,20,4,3,5,17,18,8,16,23,24,10,15,22,9,28,27,32,12,25,21,26,14,11,13/E:;(7,8)(9,10)(11,12)(13,14)(16,17)(25,26)/CRV:1.2,2.1,4.3;7.1,8.1,9.1,10.1,11.1,12.1,15.1,16.1,17.1,19.1 0.0771772 0.0629223 0.0468963 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= 1149 1149 1149 1149 1149 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -2226.86084243122 -2226.86084243090 0.000000000312 -2226.86084243105 -0.000000000143 -2226.86084243 3 0.7554 1.871552350194e+03 -1.563123252910e+04 6.296275615497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761121500 LenY= 14759727920 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. 0.7554 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10718 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.55D-13 1.00D-09 XBig12= 2.15D+03 1.08D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.55D-13 1.00D-09 XBig12= 2.12D+03 4.33D+00. 105 vectors produced by pass 2 Test12= 2.55D-13 1.00D-09 XBig12= 4.06D+01 4.40D-01. 105 vectors produced by pass 3 Test12= 2.55D-13 1.00D-09 XBig12= 1.52D+00 6.64D-02. 105 vectors produced by pass 4 Test12= 2.55D-13 1.00D-09 XBig12= 3.03D-02 8.57D-03. 105 vectors produced by pass 5 Test12= 2.55D-13 1.00D-09 XBig12= 3.70D-04 8.34D-04. 105 vectors produced by pass 6 Test12= 2.55D-13 1.00D-09 XBig12= 3.76D-06 7.75D-05. 94 vectors produced by pass 7 Test12= 2.55D-13 1.00D-09 XBig12= 3.40D-08 7.83D-06. 35 vectors produced by pass 8 Test12= 2.55D-13 1.00D-09 XBig12= 3.07D-10 6.31D-07. 9 vectors produced by pass 9 Test12= 2.55D-13 1.00D-09 XBig12= 2.70D-12 1.16D-07. 3 vectors produced by pass 10 Test12= 2.55D-13 1.00D-09 XBig12= 3.26D-14 1.20D-08. 1 vectors produced by pass 11 Test12= 2.55D-13 1.00D-09 XBig12= 5.56D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 877 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 378.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.495 -2.295 388.182 12.393 -6.215 315.405 948.399 -9.369 925.602 45.922 -57.996 886.397 -0.0080 -0.929 -0.331 -0.310 0.2722 0.9037 0.3306 0.0119 1.389 0.496 0.463 0.7953 -0.0178 -0.6060 -0.2349 -0.4978 0.8349 0.5754 0.621 0.5322 0.7834 -0.6054 -0.1406 -9.0E-4 -8.0E-4 0.0016 0.031 0.026 -0.058 0.011 0.009 -0.021 0.01 0.009 -0.019 2 Mo 95 -0.1487 -0.1398 0.979 0.9432 0.2772 0.1828 -0.297 0.9506 0.0906 -9.0E-4 -8.0E-4 0.0017 0.032 0.028 -0.06 0.011 0.01 -0.021 0.011 0.009 -0.02 3 Mo 95 0.0744 0.9871 -0.1415 0.9972 -0.0743 0.0057 0.0049 0.1415 0.9899 -0.2485 0.1111 0.1374 8.68 -3.88 -4.8 3.097 -1.385 -1.713 2.895 -1.294 -1.601 4 Mo 95 0.3407 -0.318 0.8848 0.9332 4.0E-4 -0.3592 0.1139 0.9481 0.2969 -0.0018 -0.0011 0.0029 0.063 0.038 -0.101 0.023 0.014 -0.036 0.021 0.013 -0.034 5 Mo 95 0.1192 0.9773 -0.175 -0.2904 0.2029 0.9351 0.9495 -0.0606 0.308 -0.01 -0.0023 0.0123 0.348 0.081 -0.428 0.124 0.029 -0.153 0.116 0.027 -0.143 6 Mo 95 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0.136844e+01 0.136226 0.313672 19 0.127954e+01 0.107055 0.246503 20 0.122383e+01 0.087721 0.201985 21 0.121266e+01 0.083740 0.192818 22 0.114542e+01 0.058963 0.135768 23 0.109721e+01 0.040291 0.092774 24 0.105925e+01 0.025000 0.057564 25 0.103147e+01 0.013456 0.030984 26 0.103083e+01 0.013189 0.030368 27 0.100047e+01 0.000202 0.000466 28 0.990276e+00 -0.004244 -0.009772 29 0.945490e+00 -0.024343 -0.056052 30 0.915419e+00 -0.038380 -0.088373 31 0.863826e+00 -0.063574 -0.146384 32 0.845196e+00 -0.073042 -0.168186 33 0.835863e+00 -0.077865 -0.179291 34 0.809571e+00 -0.091745 -0.211251 35 0.762751e+00 -0.117617 -0.270824 36 0.744998e+00 -0.127845 -0.294373 37 0.728838e+00 -0.137369 -0.316304 38 0.682838e+00 -0.165682 -0.381498 39 0.659360e+00 -0.180878 -0.416486 40 0.637689e+00 -0.195391 -0.449905 41 0.625180e+00 -0.203995 -0.469715 42 0.613056e+00 -0.212500 -0.489300 43 0.584300e+00 -0.233364 -0.537341 44 0.575920e+00 -0.239638 -0.551786 45 0.551529e+00 -0.258431 -0.595060 46 0.535602e+00 -0.271158 -0.624363 47 0.522810e+00 -0.281656 -0.648537 48 0.503338e+00 -0.298141 -0.686494 49 0.495766e+00 -0.304723 -0.701650 50 0.488038e+00 -0.311547 -0.717363 51 0.484997e+00 -0.314261 -0.723612 52 0.475353e+00 -0.322984 -0.743698 53 0.454385e+00 -0.342576 -0.788811 54 0.436570e+00 -0.359946 -0.828807 55 0.404223e+00 -0.393378 -0.905787 56 0.378090e+00 -0.422405 -0.972623 57 0.367512e+00 -0.434728 -1.000999 58 0.326588e+00 -0.486000 -1.119056 59 0.321087e+00 -0.493377 -1.136043 60 0.304982e+00 -0.515725 -1.187501 61 0.296141e+00 -0.528501 -1.216920 62 0.290939e+00 -0.536198 -1.234642 63 0.288026e+00 -0.540568 -1.244703 64 0.281036e+00 -0.551238 -1.269273 65 0.266151e+00 -0.574872 -1.323691 66 0.260597e+00 -0.584031 -1.344780 67 0.244550e+00 -0.611633 -1.408337 0.283036e+16 15.451842 35.579182 1 0.730714e+01 0.863747 1.988852 2 0.596298e+01 0.775464 1.785571 3 0.521533e+01 0.717282 1.651603 4 0.483337e+01 0.684250 1.575543 5 0.439575e+01 0.643033 1.480638 6 0.415954e+01 0.619046 1.425405 7 0.373269e+01 0.572021 1.317128 8 0.330704e+01 0.519440 1.196055 9 0.323410e+01 0.509754 1.173751 10 0.301938e+01 0.479917 1.105050 11 0.278192e+01 0.444345 1.023142 12 0.261108e+01 0.416820 0.959764 13 0.246817e+01 0.392375 0.903477 14 0.236747e+01 0.374285 0.861823 15 0.228228e+01 0.358368 0.825173 16 0.221186e+01 0.344758 0.793836 17 0.212622e+01 0.327608 0.754346 18 0.195692e+01 0.291574 0.671374 19 0.187377e+01 0.272715 0.627950 20 0.182203e+01 0.260555 0.599950 21 0.181170e+01 0.258085 0.594264 22 0.174979e+01 0.242986 0.559497 23 0.170577e+01 0.231920 0.534016 24 0.167133e+01 0.223063 0.513620 25 0.164627e+01 0.216500 0.498511 26 0.164570e+01 0.216350 0.498163 27 0.161845e+01 0.209099 0.481469 28 0.160935e+01 0.206649 0.475827 29 0.156956e+01 0.195777 0.450793 30 0.154307e+01 0.188385 0.433773 31 0.149810e+01 0.175540 0.404195 32 0.148202e+01 0.170853 0.393404 33 0.147400e+01 0.168496 0.387977 34 0.145153e+01 0.161825 0.372617 35 0.141202e+01 0.149842 0.345024 36 0.139723e+01 0.145268 0.334492 37 0.138386e+01 0.141091 0.324875 38 0.134633e+01 0.129150 0.297379 39 0.132750e+01 0.123034 0.283297 40 0.131034e+01 0.117383 0.270285 41 0.130053e+01 0.114121 0.262773 42 0.129110e+01 0.110959 0.255494 43 0.126903e+01 0.103472 0.238252 44 0.126268e+01 0.101294 0.233238 45 0.124444e+01 0.094972 0.218682 46 0.123271e+01 0.090862 0.209218 47 0.122342e+01 0.087574 0.201647 48 0.120947e+01 0.082595 0.190183 49 0.120412e+01 0.080670 0.185749 50 0.119870e+01 0.078710 0.181237 51 0.119658e+01 0.077941 0.179467 52 0.118990e+01 0.075510 0.173868 53 0.117562e+01 0.070268 0.161798 54 0.116377e+01 0.065868 0.151666 55 0.114296e+01 0.058031 0.133621 56 0.112686e+01 0.051870 0.119434 57 0.112054e+01 0.049426 0.113807 58 0.109721e+01 0.040290 0.092771 59 0.109422e+01 0.039105 0.090041 60 0.108567e+01 0.035700 0.082201 61 0.108112e+01 0.033874 0.077997 62 0.107849e+01 0.032814 0.075558 63 0.107703e+01 0.032226 0.074204 64 0.107357e+01 0.030830 0.070988 65 0.106642e+01 0.027930 0.064311 66 0.106384e+01 0.026875 0.061881 67 0.105660e+01 0.023911 0.055057 0.200000e+01 0.301030 0.693147 0.153550e+10 9.186251 21.152124 0.575112e+08 7.759752 17.867490 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9300 -4.2665 6.1672 7.5566 -407.8394 -375.2074 -320.6011 5.9752 2.9571 -6.0303 -39.9567 -7.3248 47.2815 5.9752 2.9571 -6.0303 -76.8092 -178.3841 139.2329 -1.0474 -67.8275 104.0133 -21.3501 -27.2777 42.5068 -0.1940 -12894.3024 -9211.8081 -3506.3426 426.5045 56.0938 155.1927 -86.6652 -98.4770 -158.5800 -3491.2645 -2670.4502 -2120.3274 -121.8114 -193.1294 -77.6192 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2226.8608424 0.755402 0. 0.750025 2.142E-9 1.014E-5 0.1324394 0.1702014 -2226.690641 -2226.6896968 -2226.7994925 -29.6551169,-5.5284551,35.1835719,4.2719897,3.3389114,-3.9071868 C01 [X(C1H5Mo6O22Pt1)] -0.3118249 -1.6420344 2.458695 0.0678919 -0.1631052 0.4622119 -0.1867584 -0.0662148 0.213821 0.484377 0.083004 -0.1853908 3.3716299 -0.2298661 0.2348484 -0.0337186 2.9487047 -0.1481096 0.0342817 0.3429408 2.0266 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