Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt6-31G** ES64L-G16RevA.03 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 256.19369999999986 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;6;7;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8157,.3724,.0951;-3.4964,-1.1368,-2.5675;-2.552,1.6347,1.0287;-.3683,.4496,3.2723;1.3318,1.7905,2.5366;-1.0094,-.1236,.7137;5.4227,-2.3296,1.4973;-.9805,-.7977,-.6028;-2.1822,.1074,-.9875;.4515,-.5854,-1.1069;-2.0465,.7142,.4267;-3.5068,-.5644,-1.2593;.2513,.2695,1.0639;1.1375,.0188,.0923;-4.6791,.4064,-1.1613;.4865,.9312,2.343;3.4812,-1.0821,.7822;4.7951,-1.2446,.9735;-1.2305,-1.8621,-.4989;-1.933,.8471,-1.7612;.4792,.0918,-1.9669;.9083,-1.5412,-1.3848;-3.6843,-1.3822,-.5505;-5.6103,-.0882,-1.4582;-4.8039,.7958,-.1472;-4.5393,1.2542,-1.8413;-2.7786,-1.7924,-2.5935;2.798,-1.8794,1.0608;5.5062,-.4695,.7065;5.3944,-2.2806,2.5057;4.9563,-3.1703,1.1879;6.384,-2.3445,1.1879; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 15 15 15 17 17 18 14 17 12 27 11 16 16 8 11 13 18 30 31 32 9 10 19 11 12 20 14 21 22 15 23 14 16 24 25 26 18 28 29 1.715 1.7409 1.428 0.9724 1.2105 1.3514 1.2209 1.4794 1.3637 1.3661 1.3585 1.01 1.01 1.01 1.5528 1.5328 1.0983 1.5448 1.5099 1.099 1.5079 1.095 1.0952 1.5252 1.0966 1.3388 1.4592 1.0954 1.0935 1.0957 1.3377 1.0863 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 8 8 11 18 18 18 30 30 31 6 6 6 9 9 10 8 8 8 11 11 12 8 8 8 14 14 21 3 3 6 2 2 2 9 9 15 6 6 14 1 1 10 12 12 12 24 24 25 4 4 5 1 1 18 7 7 17 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 17 27 11 13 13 30 31 32 31 32 32 9 10 19 10 19 19 11 12 20 12 20 20 14 21 22 21 22 22 6 9 9 9 15 23 15 23 23 14 16 16 10 13 13 24 25 26 25 26 26 5 13 13 18 28 28 17 29 29 101.6803 107.4687 96.1692 109.9509 125.3777 109.4716 109.4709 109.4707 109.4716 109.4713 109.4711 86.5451 104.3453 110.6646 124.1093 114.3376 112.2135 86.2267 117.6576 113.0332 114.6214 111.1073 111.8165 102.6515 111.5683 110.6279 111.4223 111.2065 109.2564 132.8499 135.8275 91.0424 109.6845 108.6398 107.1171 112.3028 110.943 107.9855 111.7746 120.2605 127.905 121.9432 127.4458 110.5483 110.401 111.961 110.7662 108.3685 106.8344 108.3337 125.4343 109.8264 124.7394 122.2373 118.2983 119.4644 127.2978 111.2559 121.4463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 17 17 14 14 27 27 27 11 11 11 13 13 13 8 8 13 13 8 8 11 11 30 30 31 31 32 32 6 6 6 10 10 10 19 19 19 6 6 6 9 9 9 19 19 19 8 8 12 12 20 20 8 8 8 11 11 11 20 20 20 8 8 21 21 22 22 2 2 2 9 9 9 23 23 23 6 6 16 16 6 6 14 14 1 1 28 28 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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117.8159 59.9671 -114.2242 -78.3273 160.7657 39.8123 -177.444 61.649 -59.3043 54.9559 -65.9511 173.0955 176.3147 -6.3638 -64.1613 113.1602 57.9954 -124.6832 53.0 173.83 -65.1306 174.5063 -64.6638 56.3757 -62.8541 57.9758 179.0153 178.8256 1.6887 1.6724 -175.4646 33.0757 -146.9484 -149.9851 29.9908 -179.9612 0.0483 -0.0363 179.9733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 32 1.00e+00 60 F Berny optimization. local minimum Step number 33 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00200 0.00295 0.00313 0.00456 0.00592 0.00637 0.01041 0.01617 0.01679 0.01727 0.02356 0.02458 0.02645 0.02933 0.03217 0.03508 0.04035 0.04472 0.04582 0.05085 0.05291 0.05660 0.05698 0.05785 0.06190 0.07110 0.07292 0.07467 0.07641 0.07914 0.08074 0.08087 0.09014 0.10560 0.12685 0.14760 0.15505 0.15752 0.16001 0.16012 0.16032 0.16079 0.16137 0.16325 0.16521 0.17875 0.18933 0.19571 0.19678 0.20956 0.22950 0.23631 0.24759 0.25546 0.25843 0.27911 0.28212 0.28737 0.29258 0.30065 0.31308 0.31857 0.32301 0.33718 0.33803 0.34039 0.34098 0.34153 0.34180 0.34203 0.34420 0.34530 0.35326 0.35446 0.36338 0.41021 0.44042 0.44487 0.45942 0.46298 0.46427 0.51112 0.52270 0.52967 0.56649 0.57781 0.64488 0.94190 0.99882 -6.27166241e-12 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 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 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 3.35637 3.34265 2.70432 1.82765 2.28917 2.36814 2.39316 2.81454 2.65667 2.70699 2.78696 1.94062 1.93693 1.93994 2.94166 2.92485 2.06888 2.91950 2.89563 2.07096 2.88371 2.07560 2.06519 2.87859 2.08087 2.55714 2.85782 2.06612 2.06524 2.06945 2.52036 2.05250 2.04381 1.77294 1.88598 1.62217 1.91599 2.23079 1.95205 1.95530 1.94905 1.86866 1.86210 1.87132 1.55345 1.83152 1.95057 2.13548 1.99641 1.94215 1.48748 2.07164 1.96930 2.06778 1.92608 1.90975 1.77768 1.98185 1.92292 1.93505 1.97879 1.86963 2.30660 2.36010 1.61636 1.92763 1.86973 1.91636 1.94890 1.89508 1.90600 1.90333 2.14596 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0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 -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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 3.35637 3.34265 2.70432 1.82765 2.28916 2.36814 2.39316 2.81455 2.65667 2.70699 2.78696 1.94062 1.93693 1.93994 2.94166 2.92485 2.06888 2.91949 2.89563 2.07096 2.88371 2.07560 2.06519 2.87859 2.08087 2.55714 2.85782 2.06612 2.06524 2.06945 2.52036 2.05250 2.04381 1.77294 1.88598 1.62217 1.91599 2.23078 1.95205 1.95530 1.94904 1.86866 1.86211 1.87132 1.55345 1.83152 1.95057 2.13548 1.99641 1.94215 1.48748 2.07164 1.96930 2.06778 1.92608 1.90975 1.77768 1.98185 1.92292 1.93505 1.97879 1.86963 2.30660 2.36010 1.61636 1.92763 1.86973 1.91636 1.94890 1.89508 1.90600 1.90333 2.14596 2.23386 2.18663 2.12852 1.96544 1.92430 1.92875 1.92340 1.90242 1.89179 1.89242 2.24441 2.05081 1.98796 2.11578 2.06411 2.09993 2.10550 1.97323 2.20414 -0.18760 3.03718 2.70141 -0.52805 1.18674 -2.97041 -0.90260 -0.06286 2.08949 -2.08669 -2.36906 -0.21671 1.89029 -3.06250 0.06339 -1.00379 2.12211 0.11533 -3.03541 -1.81106 1.32139 -2.02976 1.08662 0.06844 -3.09837 2.16795 -0.99886 0.05732 -2.03675 1.97884 -1.81211 2.37700 0.10941 2.03877 -0.05530 -2.32289 0.22137 -1.85989 2.32623 1.94048 -0.14078 -2.23785 -1.89118 2.31075 0.21368 3.06429 -0.06078 -1.12119 2.03692 1.09900 -2.02607 -1.26441 2.94017 0.83773 -3.02533 1.17925 -0.92319 1.02994 -1.04866 3.13208 3.04868 -0.16936 -1.12039 1.94475 0.98332 -2.23472 1.06176 -3.11713 -1.02588 -3.10880 -1.00450 1.08675 -1.01276 1.09154 -3.10040 3.10928 0.04123 -0.02258 -3.09062 0.06369 -3.08091 -3.08888 0.04971 3.01522 -0.09759 -0.03672 3.13366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000025 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.398716e-12 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 1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 15 15 15 17 17 18 14 17 12 27 11 16 16 8 11 13 18 30 31 32 9 10 19 11 12 20 14 21 22 15 23 14 16 24 25 26 18 28 29 1.7761 1.7689 1.4311 0.9672 1.2114 1.2532 1.2664 1.4894 1.4058 1.4325 1.4748 1.0269 1.025 1.0266 1.5567 1.5478 1.0948 1.5449 1.5323 1.0959 1.526 1.0984 1.0929 1.5233 1.1011 1.3532 1.5123 1.0933 1.0929 1.0951 1.3337 1.0861 1.0815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 12 8 8 11 18 18 18 30 30 31 6 6 6 9 9 10 8 8 8 11 11 12 8 8 8 14 14 21 3 3 6 2 2 2 9 9 15 6 6 14 1 1 10 12 12 12 24 24 25 4 4 5 1 1 18 7 7 17 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 17 27 11 13 13 30 31 32 31 32 32 9 10 19 10 19 19 11 12 20 12 20 20 14 21 22 21 22 22 6 9 9 9 15 23 15 23 23 14 16 16 10 13 13 24 25 26 25 26 26 5 13 13 18 28 28 17 29 29 101.5818 108.0587 92.9433 109.778 127.8146 111.8441 112.0305 111.6721 107.0662 106.6907 107.2185 89.0063 104.9385 111.7592 122.3541 114.3858 111.2772 85.2263 118.6965 112.8325 118.4753 110.3562 109.4209 101.8538 113.5519 110.1754 110.87 113.3762 107.1217 132.1585 135.2236 92.6105 110.4448 107.1275 109.7994 111.6638 108.5801 109.206 109.0527 122.9543 127.9906 125.2845 121.9551 112.6116 110.2545 110.5091 110.2025 109.0004 108.3916 108.4277 128.5951 117.5029 113.9018 121.2253 118.2647 120.3169 120.6363 113.0576 126.2883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 17 17 14 14 27 27 27 11 11 11 13 13 13 8 8 13 13 8 8 11 11 30 30 31 31 32 32 6 6 6 10 10 10 19 19 19 6 6 6 9 9 9 19 19 19 8 8 12 12 20 20 8 8 8 11 11 11 20 20 20 8 8 21 21 22 22 2 2 2 9 9 9 23 23 23 6 6 16 16 6 6 14 14 1 1 28 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 14 14 17 17 12 12 12 8 8 8 8 8 8 11 11 11 11 13 13 13 13 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 10 13 18 28 9 15 23 9 10 19 9 10 19 3 9 3 9 14 16 14 16 17 29 17 29 17 29 11 12 20 11 12 20 11 12 20 14 21 22 14 21 22 14 21 22 3 6 3 6 3 6 2 15 23 2 15 23 2 15 23 1 13 1 13 1 13 24 25 26 24 25 26 24 25 26 1 10 1 10 4 5 4 5 7 29 7 -10.749 174.0177 154.7799 -30.2548 67.9954 -170.1921 -51.7153 -3.6015 119.7192 -119.5586 -135.7374 -12.4167 108.3055 -175.4686 3.6321 -57.5125 121.5882 6.6079 -173.9163 -103.7659 75.7099 -116.2977 62.2577 3.9202 -177.5243 124.2133 -57.2312 3.284 -116.6973 113.3793 -103.8264 136.1923 6.269 116.8132 -3.1682 -133.0915 12.6839 -106.5633 133.2836 111.1815 -8.0658 -128.2189 -108.3561 132.3966 12.2435 175.571 -3.4825 -64.2396 116.7069 62.9681 -116.0854 -72.4454 168.4594 47.9981 -173.3387 67.5661 -52.8952 59.0114 -60.0837 179.455 174.6765 -9.7039 -64.1937 111.4259 56.3401 -128.0402 60.8344 -178.5982 -58.7786 -178.1211 -57.5537 62.2659 -58.0267 62.5406 -177.6397 178.1484 2.3623 -1.2935 -177.0795 3.6492 -176.523 -176.9795 2.8482 172.7593 -5.5917 -2.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.19369999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;6;7;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8157,.3724,.0951;-3.4964,-1.1368,-2.5675;-2.552,1.6347,1.0287;-.3683,.4496,3.2723;1.3318,1.7905,2.5366;-1.0094,-.1236,.7137;5.4227,-2.3296,1.4973;-.9805,-.7977,-.6028;-2.1822,.1074,-.9875;.4515,-.5854,-1.1069;-2.0465,.7142,.4267;-3.5068,-.5644,-1.2593;.2513,.2695,1.0639;1.1375,.0188,.0923;-4.6791,.4064,-1.1613;.4865,.9312,2.343;3.4812,-1.0821,.7822;4.7951,-1.2446,.9735;-1.2305,-1.8621,-.4989;-1.933,.8471,-1.7612;.4792,.0918,-1.9669;.9083,-1.5412,-1.3848;-3.6843,-1.3822,-.5505;-5.6103,-.0882,-1.4582;-4.8039,.7958,-.1472;-4.5393,1.2542,-1.8413;-2.7786,-1.7924,-2.5935;2.798,-1.8794,1.0608;5.5062,-.4695,.7065;5.3944,-2.2806,2.5057;4.9563,-3.1703,1.1879;6.384,-2.3445,1.1879; 0.000000 7.014923 0.000000 5.592637 4.637425 0.000000 4.498705 6.812008 3.347650 0.000000 3.189687 7.611361 4.169239 2.286896 0.000000 3.906369 4.240066 2.360229 2.699148 3.530992 0.000000 4.007933 9.873944 8.918059 6.664082 5.898370 6.844839 0.000000 4.033239 3.210071 3.323924 4.116630 4.679947 1.479406 6.910697 0.000000 5.120639 2.402390 2.556290 4.642474 5.253642 2.079189 8.363447 1.552825 0.000000 2.819870 4.245328 4.302390 4.573817 4.437924 2.379460 5.876830 1.532809 2.725849 0.000000 4.885405 3.807037 1.210542 3.314115 4.125909 1.363749 8.136277 2.117094 1.544849 3.206284 0.000000 6.533450 1.427978 3.314009 5.604721 6.585373 3.213156 9.510557 2.620644 1.509909 3.961259 2.570988 0.000000 2.743281 5.404589 3.118284 2.300636 2.376990 1.366122 5.804013 2.331127 3.186902 2.341641 2.425568 4.496203 0.000000 1.715022 5.466532 4.135289 3.544711 3.025105 2.239525 5.084483 2.373987 3.492021 1.507926 3.276111 4.872039 1.338764 0.000000 7.599428 2.399530 3.290769 6.183921 7.191770 4.154944 10.798147 3.929583 2.520745 5.225814 3.089856 1.525242 5.410993 5.962766 0.000000 3.284896 6.652239 3.384510 1.351367 1.220901 2.450407 5.976122 3.717368 4.346551 3.768648 3.183553 5.582065 1.459157 2.514293 6.264061 0.000000 1.740864 7.740126 6.621289 4.833715 3.993691 4.592201 2.416011 4.680328 6.051475 3.604794 5.823029 7.298469 3.512601 2.679699 8.519554 3.931593 0.000000 2.702650 9.016529 7.891384 5.900477 4.863119 5.917411 1.358485 6.003441 7.372612 4.860999 7.137402 8.623755 4.790298 3.968699 9.851038 5.017361 1.337662 0.000000 4.660225 3.152644 4.038265 4.506472 5.396438 2.131139 6.961941 1.098315 2.241265 2.197437 2.856511 2.728310 3.030114 3.081409 4.180621 4.338958 4.944666 6.233531 0.000000 5.120696 2.651457 2.964265 5.285997 5.479105 2.814357 8.649632 2.225892 1.099030 2.857637 2.194826 2.172809 3.617488 3.681006 2.845132 4.765009 6.285261 7.557858 3.070321 0.000000 3.128812 4.204246 4.532396 5.319280 4.888169 3.073744 6.503969 2.186889 2.835932 1.094983 3.534901 4.101198 3.044569 2.163090 5.230303 4.390843 4.236422 5.390555 2.982631 2.536112 0.000000 3.080557 4.578609 5.280682 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-23.4868 -15.1945 37.6457 2.0864 -104.6999 -168.1669 -46.4063 -6.9208 -33.3055 92.3466 -14.4398 -77.9068 -46.4063 -6.9208 -33.3055 742.0999 -154.8205 -387.9658 163.8179 -334.9812 -104.1154 22.2901 -97.9421 -137.9569 24.3282 -810.8413 -1066.6112 -2857.5541 -1231.8559 -737.2924 108.9709 -506.1584 -733.5749 -788.3840 -355.0227 -1298.3293 -799.9033 -198.4136 -220.7731 88.7911 0 -1236.141182 3.578E-9 5.596E-6 68.6574013,-10.7356302,-57.9217711,-34.5019454,-5.1454178,-24.7618213 C01 [X(C11H14N2O4S1)] 9.9117368 -9.240422 -5.9779648 0.000001404 0.000008073 -0.000004150 -0.000001546 -0.000010184 0.000008195 0.000000835 0.000001475 -0.000011026 0.000002351 0.000016524 -0.000011528 0.000002026 0.000015838 -0.000011830 0.000000418 0.000005411 -0.000001871 -0.000000201 -0.000001628 0.000005392 -0.000000007 0.000000656 0.000002179 -0.000000274 -0.000003582 -0.000000691 0.000000039 0.000000311 0.000002249 0.000000109 0.000001457 -0.000006628 -0.000001054 -0.000005943 0.000003273 0.000001800 0.000009168 -0.000005128 0.000000761 0.000005747 -0.000002330 -0.000001254 -0.000009622 -0.000001150 0.000003158 0.000013539 -0.000009865 0.000000050 0.000002844 0.000001449 0.000000344 0.000002114 0.000000263 0.000000054 0.000002873 0.000007191 -0.000000965 -0.000008068 -0.000002678 -0.000000546 -0.000004423 0.000000054 -0.000000173 0.000000593 0.000006965 -0.000000372 -0.000001623 0.000005119 -0.000001517 -0.000010911 0.000001674 -0.000000663 -0.000006686 -0.000005238 -0.000001707 -0.000014030 -0.000002989 -0.000001592 -0.000007659 0.000011428 0.000000036 0.000002349 0.000006057 0.000000411 0.000002578 -0.000004066 -0.000000188 0.000001169 0.000006720 -0.000000783 -0.000002524 0.000009339 -0.000000956 -0.000005836 0.000003622 256.19369999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;6;7;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5542,.063,1.8219;-3.0222,-1.7888,-2.1919;-2.5054,2.1857,.2681;-1.1188,2.1213,3.3783;1.1304,1.8124,3.3917;-1.3625,.2898,1.1788;5.3393,-2.2791,-.0429;-1.14,-.8283,.2203;-1.9824,-.0547,-.8357;.3983,-.9635,.1151;-2.0549,1.0619,.2296;-3.2917,-.6772,-1.3319;-.1348,.6095,1.844;.8691,-.1064,1.2866;-4.12,.3192,-2.1327;-.0482,1.6097,2.975;3.3525,-1.2111,.8901;4.6512,-1.141,.5943;-1.5977,-1.7594,.5696;-1.3876,.276,-1.6947;.808,-.5895,-.8328;.6911,-2.0129,.2004;-3.8732,-1.0131,-.4593;-5.0624,-.1378,-2.4466;-4.3373,1.2063,-1.5325;-3.5729,.6326,-3.0281;-2.6341,-2.4947,-1.6568;2.7788,-2.0968,.6332;5.31,-.3078,.7981;6.0714,-2.6702,.5619;4.6934,-3.0431,-.2658;5.7972,-2.0029,-.9191; Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 256.19369999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;6;7;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5542,.063,1.8219;-3.0222,-1.7888,-2.1919;-2.5054,2.1857,.2681;-1.1188,2.1213,3.3783;1.1304,1.8124,3.3917;-1.3625,.2898,1.1788;5.3393,-2.2791,-.0429;-1.14,-.8283,.2203;-1.9824,-.0547,-.8357;.3983,-.9635,.1151;-2.0549,1.0619,.2296;-3.2917,-.6772,-1.3319;-.1348,.6095,1.844;.8691,-.1064,1.2866;-4.12,.3192,-2.1327;-.0482,1.6097,2.975;3.3525,-1.2111,.8901;4.6512,-1.141,.5943;-1.5977,-1.7594,.5696;-1.3876,.2761,-1.6947;.808,-.5895,-.8328;.6911,-2.0129,.2004;-3.8732,-1.0131,-.4593;-5.0624,-.1378,-2.4466;-4.3373,1.2063,-1.5325;-3.5729,.6326,-3.0281;-2.6341,-2.4947,-1.6568;2.7788,-2.0968,.6332;5.31,-.3078,.7981;6.0714,-2.6702,.5619;4.6934,-3.0431,-.2658;5.7972,-2.0029,-.9191; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 15 15 15 17 17 18 14 17 12 27 11 16 16 8 11 13 18 30 31 32 9 10 19 11 12 20 14 21 22 15 23 14 16 24 25 26 18 28 29 1.7761 1.7689 1.4311 0.9672 1.2114 1.2532 1.2664 1.4894 1.4058 1.4325 1.4748 1.0269 1.025 1.0266 1.5567 1.5478 1.0948 1.5449 1.5323 1.0959 1.526 1.0984 1.0929 1.5233 1.1011 1.3532 1.5123 1.0933 1.0929 1.0951 1.3337 1.0861 1.0815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 12 8 8 11 18 18 18 30 30 31 6 6 6 9 9 10 8 8 8 11 11 12 8 8 8 14 14 21 3 3 6 2 2 2 9 9 15 6 6 14 1 1 10 12 12 12 24 24 25 4 4 5 1 1 18 7 7 17 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 17 27 11 13 13 30 31 32 31 32 32 9 10 19 10 19 19 11 12 20 12 20 20 14 21 22 21 22 22 6 9 9 9 15 23 15 23 23 14 16 16 10 13 13 24 25 26 25 26 26 5 13 13 18 28 28 17 29 29 101.5818 108.0587 92.9433 109.778 127.8146 111.8441 112.0305 111.6721 107.0662 106.6907 107.2185 89.0063 104.9385 111.7592 122.3541 114.3858 111.2772 85.2263 118.6965 112.8325 118.4753 110.3562 109.4209 101.8538 113.5519 110.1754 110.87 113.3762 107.1217 132.1585 135.2236 92.6105 110.4448 107.1275 109.7994 111.6638 108.5801 109.206 109.0527 122.9543 127.9906 125.2845 121.9551 112.6116 110.2545 110.5091 110.2025 109.0004 108.3916 108.4277 128.5951 117.5029 113.9018 121.2253 118.2647 120.3169 120.6363 113.0576 126.2883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 17 17 14 14 27 27 27 11 11 11 13 13 13 8 8 13 13 8 8 11 11 30 30 31 31 32 32 6 6 6 10 10 10 19 19 19 6 6 6 9 9 9 19 19 19 8 8 12 12 20 20 8 8 8 11 11 11 20 20 20 8 8 21 21 22 22 2 2 2 9 9 9 23 23 23 6 6 16 16 6 6 14 14 1 1 28 28 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 14 14 17 17 12 12 12 8 8 8 8 8 8 11 11 11 11 13 13 13 13 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 10 13 18 28 9 15 23 9 10 19 9 10 19 3 9 3 9 14 16 14 16 17 29 17 29 17 29 11 12 20 11 12 20 11 12 20 14 21 22 14 21 22 14 21 22 3 6 3 6 3 6 2 15 23 2 15 23 2 15 23 1 13 1 13 1 13 24 25 26 24 25 26 24 25 26 1 10 1 10 4 5 4 5 7 29 7 29 -10.749 174.0177 154.7799 -30.2548 67.9954 -170.1921 -51.7153 -3.6015 119.7192 -119.5586 -135.7374 -12.4167 108.3055 -175.4686 3.6321 -57.5125 121.5882 6.6079 -173.9163 -103.7659 75.7099 -116.2977 62.2577 3.9202 -177.5243 124.2133 -57.2312 3.284 -116.6973 113.3793 -103.8264 136.1923 6.269 116.8132 -3.1682 -133.0915 12.6839 -106.5633 133.2836 111.1815 -8.0658 -128.2189 -108.3561 132.3966 12.2435 175.571 -3.4825 -64.2396 116.7069 62.9681 -116.0854 -72.4454 168.4594 47.9981 -173.3387 67.5661 -52.8952 59.0114 -60.0837 179.455 174.6765 -9.7039 -64.1937 111.4259 56.3401 -128.0402 60.8344 -178.5982 -58.7786 -178.1211 -57.5537 62.2659 -58.0267 62.5406 -177.6397 178.1484 2.3623 -1.2935 -177.0795 3.6492 -176.523 -176.9795 2.8482 172.7593 -5.5917 -2.1036 179.5454 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00106 0.00189 0.00236 0.00265 0.00347 0.00457 0.00508 0.00593 0.01193 0.01400 0.01442 0.01606 0.01797 0.02541 0.02796 0.02877 0.02891 0.03332 0.03889 0.04062 0.04290 0.04447 0.04507 0.04566 0.04953 0.05489 0.05974 0.06084 0.06200 0.06451 0.06708 0.06808 0.06940 0.07969 0.09729 0.10713 0.11681 0.11772 0.12384 0.12848 0.12986 0.13370 0.13509 0.14103 0.14764 0.15139 0.15621 0.16208 0.17888 0.18042 0.18355 0.18788 0.19235 0.19981 0.20341 0.20594 0.21336 0.22149 0.23617 0.23849 0.25555 0.26698 0.27742 0.29610 0.29926 0.31296 0.31456 0.32595 0.32787 0.33419 0.33600 0.33855 0.34082 0.34349 0.34720 0.34795 0.35812 0.36829 0.37034 0.37502 0.42137 0.42751 0.43450 0.47755 0.52167 0.56406 0.58398 0.62349 0.75264 0.85181 Angle between quadratic step and forces= 72.97 degrees. 1 2 0.00001751 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.35637 3.34265 2.70432 1.82765 2.28917 2.36814 2.39316 2.81454 2.65667 2.70699 2.78696 1.94062 1.93693 1.93994 2.94166 2.92485 2.06888 2.91950 2.89563 2.07096 2.88371 2.07560 2.06519 2.87859 2.08087 2.55714 2.85782 2.06612 2.06524 2.06945 2.52036 2.05250 2.04381 1.77294 1.88598 1.62217 1.91599 2.23079 1.95205 1.95530 1.94905 1.86866 1.86210 1.87132 1.55345 1.83152 1.95057 2.13548 1.99641 1.94215 1.48748 2.07164 1.96930 2.06778 1.92608 1.90975 1.77768 1.98185 1.92292 1.93505 1.97879 1.86963 2.30660 2.36010 1.61636 1.92763 1.86973 1.91636 1.94890 1.89508 1.90600 1.90333 2.14596 2.23386 2.18663 2.12852 1.96544 1.92430 1.92875 1.92340 1.90242 1.89179 1.89242 2.24441 2.05081 1.98796 2.11578 2.06411 2.09993 2.10550 1.97323 2.20415 -0.18761 3.03718 2.70142 -0.52805 1.18674 -2.97041 -0.90260 -0.06286 2.08949 -2.08669 -2.36906 -0.21671 1.89029 -3.06250 0.06339 -1.00378 2.12211 0.11533 -3.03541 -1.81106 1.32139 -2.02978 1.08660 0.06842 -3.09838 2.16793 -0.99887 0.05732 -2.03675 1.97884 -1.81211 2.37700 0.10941 2.03877 -0.05529 -2.32288 0.22138 -1.85988 2.32624 1.94048 -0.14077 -2.23784 -1.89117 2.31076 0.21369 3.06429 -0.06078 -1.12119 2.03692 1.09900 -2.02607 -1.26441 2.94017 0.83773 -3.02533 1.17925 -0.92320 1.02994 -1.04866 3.13208 3.04868 -0.16936 -1.12039 1.94475 0.98332 -2.23472 1.06176 -3.11713 -1.02588 -3.10880 -1.00450 1.08674 -1.01276 1.09154 -3.10040 3.10928 0.04123 -0.02258 -3.09062 0.06369 -3.08091 -3.08888 0.04971 3.01522 -0.09759 -0.03671 3.13366 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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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-0.09760 -0.03672 3.13366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000105 0.000018 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.785162e-11 6-31G(d,p) (6D, 7F) 32 32 32 1.00e+00 60 F 0.000000 7.115908 0.000000 5.702597 4.702685 0.000000 4.488863 7.066819 3.405943 0.000000 2.748112 7.835161 4.807833 2.270288 0.000000 3.975567 4.293856 2.393721 2.872587 3.664623 0.000000 4.088987 8.647241 9.031697 8.530863 6.800912 7.280522 0.000000 4.123842 3.206943 3.309168 4.321288 4.710124 1.489393 6.644967 0.000000 5.258959 2.434714 2.551711 4.820666 5.571898 2.135665 7.693101 1.556661 0.000000 2.935037 4.207581 4.286285 4.739818 4.356305 2.408809 5.115641 1.547765 2.719833 0.000000 4.977591 3.863399 1.211374 3.451557 4.550604 1.405848 8.118541 2.099935 1.544930 3.183263 0.000000 6.683388 1.431065 3.372545 5.893979 6.932855 3.310623 8.872520 2.657410 1.532304 3.973849 2.644263 0.000000 2.744033 5.511666 3.253893 2.368075 2.332972 1.432477 6.470755 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1.651475 0.000000 0.5025229 0.2234641 0.1616419 1 -1236.14118199 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.96D-14 1.01D-09 XBig12= 2.56D+02 1.00D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.96D-14 1.01D-09 XBig12= 4.33D+01 1.67D+00. 96 vectors produced by pass 2 Test12= 1.96D-14 1.01D-09 XBig12= 3.79D-01 6.69D-02. 96 vectors produced by pass 3 Test12= 1.96D-14 1.01D-09 XBig12= 2.64D-03 8.07D-03. 96 vectors produced by pass 4 Test12= 1.96D-14 1.01D-09 XBig12= 5.77D-06 3.03D-04. 75 vectors produced by pass 5 Test12= 1.96D-14 1.01D-09 XBig12= 7.59D-09 8.98D-06. 21 vectors produced by pass 6 Test12= 1.96D-14 1.01D-09 XBig12= 8.25D-12 2.93D-07. 3 vectors produced by pass 7 Test12= 1.96D-14 1.01D-09 XBig12= 8.04D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 579 with 99 vectors. Isotropic polarizability for W= 0.000000 215.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.51609 0.52411 0.54585 0.55349 0.56940 0.57627 0.57973 0.58813 0.59435 0.60123 0.61174 0.62391 0.62878 0.64044 0.65146 0.66023 0.66716 0.67645 0.68387 0.70260 0.70740 0.71866 0.72866 0.73999 0.74859 0.75858 0.76707 0.76780 0.77322 0.79138 0.80353 0.80800 0.81446 0.81838 0.82394 0.82609 0.83986 0.84760 0.85039 0.85372 0.86507 0.86890 0.87815 0.89248 0.90034 0.90626 0.91807 0.93420 0.94753 0.95582 0.95989 0.96250 0.97914 0.98943 0.99983 1.01134 1.01797 1.02405 1.03976 1.04908 1.06293 1.07947 1.09633 1.12664 1.13769 1.15202 1.15675 1.18592 1.20476 1.21217 1.21499 1.24993 1.29085 1.29645 1.31091 1.34938 1.35770 1.38303 1.38598 1.41602 1.42911 1.44175 1.46856 1.48157 1.50385 1.51490 1.52228 1.54264 1.57569 1.58937 1.59865 1.62477 1.63531 1.65563 1.66617 1.69596 1.71150 1.71749 1.74819 1.75729 1.77058 1.77834 1.79426 1.79917 1.81474 1.82603 1.83416 1.84118 1.84988 1.85496 1.86722 1.87853 1.88422 1.90307 1.91367 1.92634 1.94397 1.96133 1.96951 1.98152 1.98390 2.00073 2.00844 2.02793 2.03751 2.04235 2.05525 2.07072 2.08078 2.08817 2.09912 2.12079 2.12781 2.12967 2.13770 2.14701 2.15549 2.16331 2.18423 2.21373 2.21827 2.25242 2.26496 2.27604 2.31434 2.32064 2.32947 2.36124 2.37115 2.38602 2.39378 2.40733 2.42430 2.45144 2.47135 2.47993 2.50838 2.52216 2.52862 2.53330 2.54322 2.55659 2.57630 2.58525 2.61149 2.63128 2.65126 2.66324 2.67755 2.68742 2.69706 2.70580 2.72004 2.74182 2.75567 2.77087 2.77374 2.78726 2.80377 2.81582 2.82228 2.83174 2.84255 2.86653 2.88034 2.90239 2.92723 2.94647 2.95129 2.96882 2.98799 3.00037 3.00925 3.07917 3.10575 3.10745 3.20678 3.21573 3.23485 3.29030 3.31160 3.31413 3.34860 3.36302 3.36861 3.43230 3.45123 3.46771 3.49317 3.49716 3.50942 3.89771 3.94844 3.96001 4.04511 4.15257 4.16131 4.19148 4.22420 4.27946 4.35898 4.42468 4.47055 4.51081 4.55277 4.63081 4.69583 4.72223 4.89970 Mulliken charges: 1 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 S O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.235597 -0.571694 -0.509162 -0.644336 -0.636990 -0.501934 -0.536068 0.050776 -0.188191 -0.221727 0.561874 0.165101 0.191571 -0.191297 -0.324907 0.507972 -0.228465 0.006440 0.125007 0.138950 0.142022 0.141029 0.097113 0.113852 0.122234 0.113891 0.327203 0.167196 0.187289 0.389158 0.381893 0.388602 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N N C C C C C C C C C C C 0.235597 -0.244491 -0.509162 -0.644336 -0.636990 -0.501934 0.623585 0.175783 -0.049241 0.061324 0.561874 0.262215 0.191571 -0.191297 0.025070 0.507972 -0.061268 0.193728 0.00000 291.169 -54.287 186.096 -4.346 35.209 169.838 319.862 -60.792 223.845 -19.215 38.101 197.597 -2.2103 -0.0023 -0.0022 -0.0013 6.9570 18.1093 30.2371 34.8637 52.3519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1900 34.4707 52.0637 65.2172 71.3606 85.9391 107.6871 117.5656 149.3662 150.5064 158.9275 195.1617 227.3674 238.3725 254.0386 261.0111 282.8905 304.4311 312.6129 344.0658 372.6584 403.8503 436.9190 456.6771 467.3145 507.8196 521.2108 564.6544 672.5782 685.8718 758.9375 769.0468 781.9595 792.4463 829.3303 875.0703 889.5801 903.8784 945.0748 960.3280 984.1387 986.9714 1017.3878 1040.3321 1068.4381 1082.5532 1085.3464 1087.3616 1097.2573 1118.0709 1150.0839 1167.7781 1201.5065 1206.9550 1256.4973 1268.4750 1279.5179 1293.9783 1309.4921 1325.7663 1339.5552 1379.2201 1386.3539 1398.7757 1405.7974 1435.8850 1491.4788 1491.6687 1505.0416 1547.7876 1630.6893 1645.9625 1652.8504 1700.2106 1704.7035 1829.2240 2994.8733 3036.2030 3052.0180 3068.3684 3079.0564 3104.5344 3124.9763 3143.4721 3196.6934 3262.4370 3399.4332 3468.3547 3501.0279 3807.5898 3.5455 3.4626 3.1526 6.2268 3.9033 3.2510 9.4063 5.3736 1.9957 2.6037 6.8663 2.9272 2.8571 1.3856 4.1569 4.5421 4.3352 1.1237 5.7808 4.7816 6.2930 4.9182 5.1459 4.8139 2.9769 5.3446 5.6482 4.9643 5.9304 5.5424 1.7208 6.1966 9.4807 5.4309 3.8256 4.3066 2.3807 2.9166 1.1203 3.0890 2.6563 1.9702 3.8506 2.6962 3.4536 2.2518 1.7660 2.0370 1.4123 2.7629 1.7722 4.3002 1.4911 1.6616 1.3275 1.9613 2.3266 1.3210 1.4227 1.5148 1.2325 1.4728 7.3808 1.4842 1.2149 1.4938 1.0914 1.0525 1.0544 1.1780 8.5871 1.0507 1.2724 9.1327 3.0257 12.8589 1.0842 1.0685 1.0363 1.0878 1.0847 1.0955 1.1021 1.1031 1.0921 1.0948 1.0326 1.0927 1.0919 1.0664 0.0018 0.0024 0.0050 0.0156 0.0117 0.0141 0.0643 0.0438 0.0262 0.0347 0.1022 0.0657 0.0870 0.0464 0.1581 0.1823 0.2044 0.0614 0.3329 0.3335 0.5149 0.4726 0.5788 0.5915 0.3830 0.8120 0.9040 0.9326 1.5806 1.5362 0.5840 2.1593 3.4156 2.0094 1.5502 1.9430 1.1100 1.4040 0.5895 1.6784 1.5158 1.1307 2.3483 1.7193 2.3228 1.5548 1.2257 1.4190 1.0018 2.0349 1.3811 3.4551 1.2683 1.4262 1.2348 1.8594 2.2442 1.3032 1.4373 1.5687 1.3030 1.6507 8.3580 1.7110 1.4146 1.8146 1.4304 1.3798 1.4072 1.6627 13.4536 1.6772 2.0481 15.5545 5.1805 25.3505 5.7293 5.8035 5.6873 6.0340 6.0589 6.2208 6.3412 6.4222 6.5752 6.8653 7.0308 7.7447 7.8854 9.1089 7.6301 7.2904 6.5309 3.2053 6.1929 13.3317 2.9431 4.5897 13.4701 8.8065 41.4161 6.4650 2.8916 11.2754 14.6651 7.7087 26.5185 164.3205 11.5532 7.8661 14.0987 3.6250 2.4255 2.0918 18.9393 5.0631 24.4581 18.6875 54.4828 13.2298 20.1941 24.5472 86.4888 19.4102 5.3263 9.4197 5.1423 11.5976 108.3554 46.5839 68.5938 4.6706 7.1079 87.1956 70.9957 7.5598 24.4009 27.4785 28.3250 24.0778 71.6126 89.7525 47.1344 43.2976 30.4924 292.5144 308.1184 55.7897 5.4075 91.0237 1.1506 46.7053 327.5643 68.2615 0.2699 22.6464 10.0655 3.9268 2.2031 108.4574 25.7088 69.8071 64.1534 835.6332 3.0811 1061.0910 67.4991 38.5226 26.9302 43.6505 18.4038 36.5470 44.9527 20.5801 14.5179 9.5389 93.2198 146.8953 131.6484 26.1903 0.02 0.05 -0.08 -0.05 0.04 -0.03 -0.07 -0.02 0.06 0.00 -0.08 0.03 0.01 0.01 -0.04 0.01 -0.01 -0.03 0.08 -0.09 0.19 0.02 0.02 -0.06 -0.04 0.02 -0.01 0.02 0.07 -0.11 -0.04 -0.01 0.02 -0.04 -0.00 0.02 0.02 -0.00 -0.04 0.02 0.03 -0.08 -0.12 -0.00 0.10 0.01 -0.03 -0.02 0.04 0.04 -0.04 0.10 -0.07 0.17 0.06 -0.00 -0.07 -0.09 0.06 -0.03 -0.01 0.13 -0.10 0.05 0.07 -0.16 0.01 -0.05 0.04 -0.12 -0.02 0.13 -0.12 -0.03 0.14 -0.17 0.05 0.09 0.01 0.03 -0.08 -0.00 0.11 -0.20 0.15 -0.15 0.34 -0.11 -0.26 0.31 0.02 0.02 -0.04 0.32 -0.06 0.33 -0.03 -0.09 0.05 -0.12 -0.03 0.08 0.10 0.05 -0.11 0.02 0.07 -0.08 -0.00 -0.11 0.07 -0.01 0.03 -0.03 0.10 0.14 -0.04 -0.03 -0.00 0.00 -0.01 -0.02 -0.02 -0.03 -0.04 0.01 0.04 0.03 -0.06 -0.05 0.01 0.04 -0.00 -0.00 -0.02 -0.02 -0.03 -0.00 -0.04 0.01 0.02 0.01 -0.01 -0.01 0.02 0.06 -0.10 0.08 0.03 0.12 -0.05 0.01 0.03 -0.02 -0.08 -0.05 -0.02 -0.07 0.00 -0.05 -0.04 0.03 -0.04 0.07 0.07 -0.06 0.03 0.07 0.01 0.04 -0.01 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