Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 1-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 33 33 (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 264.2189999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;2;3;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1264,-.0153,-1.7115;-2.4967,-.1234,-2.2818;-.033,-.2081,-2.7042;-1.098,1.3916,-.9212;-.1264,3.0366,.3369;1.0926,1.0019,-.0655;-.7443,-4.5443,2.2114;-.9857,-1.3606,-.5253;-1.8514,-1.4148,.5727;-.0597,-2.3868,-.7202;-.0034,1.7929,-.2118;-.8524,-3.516,1.2834;-1.7851,-2.4749,1.4691;.0083,-3.4538,.1705;.9003,3.4943,1.0573;2.1093,1.4781,.6643;2.0636,2.7409,1.2574;.7467,4.874,1.649;3.3134,.5805,.805;-1.5731,-4.7219,2.7633;-.331,-5.4008,1.8669;-2.5764,-.6229,.7332;.6082,-2.3413,-1.5732;-2.4575,-2.5063,2.3222;.7339,-4.247,.0109;2.8908,3.1211,1.8458;.6004,5.614,.8549;-.1387,4.9165,2.2919;1.6209,5.1626,2.2372;4.0555,1.0019,1.4872;3.0122,-.4052,1.173;3.7876,.4259,-.1706;-1.8316,2.0835,-.8655; g16 Output=mol.log NProcShared=48 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 R34 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 2 3 4 8 11 33 11 15 11 16 12 20 21 9 10 13 22 14 23 13 14 24 25 17 18 17 19 26 27 28 29 30 31 32 1.4882 1.4893 1.6139 1.7991 1.3647 1.01 1.3649 1.3351 1.3595 1.339 1.3893 1.0115 1.0115 1.3993 1.3959 1.3899 1.0856 1.3916 1.0843 1.4101 1.4083 1.0867 1.0868 1.4003 1.5091 1.3959 1.5084 1.084 1.0953 1.095 1.0925 1.0926 1.0944 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 11 11 11 12 12 20 1 1 9 8 8 13 8 8 14 4 4 5 7 7 13 9 9 12 10 10 12 5 5 17 6 6 17 15 15 16 15 15 15 27 27 28 16 16 16 30 30 31 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 8 4 8 8 11 33 33 15 16 20 21 21 9 10 10 13 22 22 14 23 23 5 6 6 13 14 14 12 24 24 12 25 25 17 18 18 17 19 19 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 114.2781 105.4965 105.6861 115.2339 106.574 109.124 121.6677 127.692 110.6403 117.3858 117.6349 115.5098 115.5329 111.8376 119.8648 120.6335 119.439 120.4057 120.0621 119.531 120.4465 119.1826 120.3707 113.8679 122.1038 124.024 120.6615 120.8629 118.4068 120.6482 119.9233 119.4285 120.652 119.8842 119.4634 122.106 116.5333 121.3606 121.8995 116.443 121.6564 116.9493 121.5203 121.5304 110.3059 110.3645 111.7888 106.9447 108.5885 108.7029 111.7727 110.3418 110.2659 108.9269 108.4469 106.9431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 33 33 15 15 11 11 16 16 11 11 20 20 21 21 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 7 7 14 14 7 7 13 13 5 5 18 18 5 5 5 17 17 17 6 6 19 19 6 6 6 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 15 15 11 11 16 16 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 11 33 11 33 11 33 9 10 9 10 9 10 5 6 5 6 4 6 17 18 4 5 17 19 13 14 13 14 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 9 24 9 24 10 25 10 25 16 26 16 26 27 28 29 27 28 29 15 26 15 26 30 31 32 30 31 32 176.7454 -3.2544 -56.2158 123.7845 63.5982 -116.4015 -60.8715 116.2318 177.1796 -5.7171 52.1516 -130.7451 176.856 -3.8695 -3.1442 176.1303 179.3849 0.1264 -0.234 179.6956 -179.1186 0.0809 -0.1841 -179.7909 24.9569 -158.1066 158.1696 -24.8939 177.6368 -2.7768 0.4988 -179.9149 -177.3537 2.7993 -0.2382 179.9149 -0.4068 179.6616 -179.9954 0.0731 -0.1159 -179.8972 179.7292 -0.0521 177.062 -3.0062 0.0516 179.9834 -176.7951 2.9871 0.209 179.9912 0.1369 -179.8751 -179.7894 0.1986 -60.1736 57.7848 178.8984 119.7566 -122.285 -1.1714 0.0821 -179.9059 179.6685 -0.3195 -174.7512 -53.3793 64.5386 5.641 127.0129 -115.0692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 33 1.00e+00 60 F Berny optimization. local minimum Step number 59 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00041 0.00157 0.00179 0.00406 0.00797 0.01225 0.01519 0.01566 0.01843 0.01913 0.02018 0.02041 0.02068 0.02087 0.02120 0.02144 0.02162 0.02204 0.02231 0.02330 0.02395 0.02546 0.04106 0.06982 0.07003 0.07373 0.07382 0.08711 0.11405 0.11726 0.15498 0.15871 0.15943 0.15982 0.15999 0.16002 0.16004 0.16011 0.16013 0.16039 0.16060 0.16094 0.16331 0.16785 0.20446 0.20723 0.21988 0.22732 0.23223 0.23869 0.24112 0.24230 0.24455 0.24990 0.25080 0.25210 0.26548 0.27534 0.27897 0.31454 0.31519 0.32626 0.34118 0.34202 0.34240 0.34295 0.34523 0.34530 0.35201 0.35290 0.35376 0.35505 0.35558 0.38085 0.41209 0.41931 0.44323 0.44671 0.44957 0.45504 0.45618 0.45816 0.46095 0.46290 0.47463 0.48323 0.52123 0.53512 0.54020 0.58263 0.80546 0.82902 -2.11299426e-13 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 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 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 2.77952 2.76942 3.21258 3.34124 2.63920 1.91689 2.53049 2.53878 2.51946 2.54342 2.59489 1.90843 1.90841 2.64971 2.64692 2.61772 2.04944 2.61935 2.04600 2.67234 2.67065 2.05179 2.05193 2.64258 2.84122 2.63762 2.84031 2.04747 2.06886 2.06876 2.06266 2.06263 2.06897 2.06887 2.08942 1.77634 1.90339 1.89423 1.90248 1.88640 2.22113 1.96815 2.01329 2.02331 2.02389 2.05455 2.05362 1.98924 2.08253 2.09927 2.10138 2.09106 2.09783 2.09417 2.09007 2.09095 2.10215 1.99145 2.05961 2.23205 2.10566 2.10672 2.07017 2.10621 2.09123 2.08573 2.10746 2.09083 2.08489 2.11316 2.03734 2.13268 2.11380 2.03465 2.13473 2.06006 2.11126 2.11185 1.92207 1.92240 1.94852 1.86895 1.89972 1.90024 1.94938 1.92025 1.92243 1.90059 1.90038 1.86884 2.96077 0.26388 -1.10321 2.48310 0.95772 -1.73916 -0.48382 2.65323 -2.79372 0.34333 1.43383 -1.71230 -2.88838 0.26520 -0.20122 2.95235 -3.11600 0.01219 -0.01025 3.13548 3.12525 -0.00248 -0.00907 3.13240 0.34739 -2.83317 2.83500 -0.34556 3.13600 0.01163 -0.00105 -3.12542 -3.13343 0.00242 0.00357 3.13942 0.00100 -3.13393 3.12540 -0.00953 -0.00605 3.13364 3.14132 -0.00217 3.10004 -0.04819 -0.00338 3.13157 -3.09747 0.04602 0.00593 -3.13377 0.00000 -3.13624 3.13723 0.00100 -1.03639 1.02107 3.13437 2.10939 -2.11634 -0.00304 0.01022 -3.13673 -3.13124 0.00499 -3.14023 -1.02738 1.02887 0.00123 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2.09083 2.08489 2.11316 2.03734 2.13268 2.11380 2.03465 2.13473 2.06006 2.11126 2.11185 1.92207 1.92240 1.94852 1.86895 1.89972 1.90024 1.94938 1.92025 1.92243 1.90059 1.90038 1.86884 2.96077 0.26388 -1.10321 2.48310 0.95772 -1.73917 -0.48382 2.65323 -2.79372 0.34333 1.43382 -1.71231 -2.88838 0.26520 -0.20122 2.95235 -3.11600 0.01219 -0.01025 3.13548 3.12525 -0.00248 -0.00907 3.13240 0.34739 -2.83317 2.83500 -0.34556 3.13600 0.01163 -0.00105 -3.12542 -3.13343 0.00242 0.00357 3.13942 0.00100 -3.13393 3.12540 -0.00953 -0.00605 3.13364 3.14132 -0.00217 3.10004 -0.04819 -0.00338 3.13157 -3.09747 0.04602 0.00593 -3.13377 0.00000 -3.13624 3.13723 0.00100 -1.03638 1.02108 3.13438 2.10939 -2.11633 -0.00303 0.01022 -3.13673 -3.13124 0.00499 -3.14023 -1.02738 1.02887 0.00123 2.11409 -2.11285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000012 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.648922e-13 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 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 2 3 4 8 11 33 11 15 11 16 12 20 21 9 10 13 22 14 23 13 14 24 25 17 18 17 19 26 27 28 29 30 31 32 1.4709 1.4655 1.7 1.7681 1.3966 1.0144 1.3391 1.3435 1.3332 1.3459 1.3732 1.0099 1.0099 1.4022 1.4007 1.3852 1.0845 1.3861 1.0827 1.4141 1.4132 1.0858 1.0858 1.3984 1.5035 1.3958 1.503 1.0835 1.0948 1.0947 1.0915 1.0915 1.0949 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 11 11 11 12 12 20 1 1 9 8 8 13 8 8 14 4 4 5 7 7 13 9 9 12 10 10 12 5 5 17 6 6 17 15 15 16 15 15 15 27 27 28 16 16 16 30 30 31 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 8 4 8 8 11 33 33 15 16 20 21 21 9 10 10 13 22 22 14 23 23 5 6 6 13 14 14 12 24 24 12 25 25 17 18 18 17 19 19 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 119.7151 101.7769 109.0561 108.5317 109.004 108.0826 127.2613 112.7669 115.3529 115.9272 115.9603 117.7172 117.6637 113.9752 119.3199 120.2795 120.4001 119.8088 120.1968 119.987 119.7522 119.8024 120.4445 114.1018 118.007 127.8869 120.6452 120.7059 118.6123 120.677 119.8187 119.5033 120.7488 119.7958 119.4553 121.0752 116.7311 122.1933 121.112 116.5767 122.3113 118.0329 120.9664 121.0 110.1263 110.1451 111.6421 107.0827 108.846 108.8755 111.6912 110.0223 110.147 108.8958 108.8838 107.0769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 33 33 15 15 11 11 16 16 11 11 20 20 21 21 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 7 7 14 14 7 7 13 13 5 5 18 18 5 5 5 17 17 17 6 6 19 19 6 6 6 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 15 15 11 11 16 16 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 11 33 11 33 11 33 9 10 9 10 9 10 5 6 5 6 4 6 17 18 4 5 17 19 13 14 13 14 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 9 24 9 24 10 25 10 25 16 26 16 26 27 28 29 27 28 29 15 26 15 26 30 31 32 30 31 169.6394 15.1195 -63.209 142.271 54.8731 -99.6468 -27.7211 152.0189 -160.0684 19.6716 82.1521 -98.1078 -165.4919 15.1947 -11.5292 169.1574 -178.5335 0.6984 -0.5872 179.6496 179.0636 -0.1422 -0.5195 179.4733 19.9042 -162.3288 162.4338 -19.7992 179.6795 0.6663 -0.0602 -179.0734 -179.5325 0.1385 0.2047 179.8757 0.0572 -179.5611 179.0724 -0.5459 -0.3469 179.5445 179.9843 -0.1244 177.6193 -2.7612 -0.1937 179.4258 -177.4717 2.6366 0.3399 -179.5518 0.0001 -179.6931 179.7503 0.0571 -59.3806 58.5031 179.5863 120.859 -121.2573 -0.1741 0.5854 -179.7215 -179.407 0.2861 -179.9222 -58.8645 58.95 0.0705 121.1282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.2189999999998 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7.069720 5.405344 4.428854 6.830016 7.388689 5.819163 4.047433 2.159434 2.657668 5.101330 1.091494 8.449871 7.546148 7.780812 4.862983 8.288982 5.647862 2.444559 5.800179 5.796106 4.885888 0.000000 5.163335 6.609373 4.917891 4.942528 4.720217 2.716109 5.910738 4.659399 5.646483 3.762220 3.965919 5.189157 5.867587 4.089223 4.414006 2.141179 3.254152 5.727209 1.094853 6.870401 5.903999 6.483319 3.249512 6.822254 3.886581 3.539952 6.472077 6.224182 5.792538 1.778785 0.000000 5.270548 6.715225 4.661165 4.942131 4.731447 2.718586 7.411304 5.331453 6.530936 4.608706 3.973242 6.523082 7.042734 5.311544 4.420541 2.142709 3.255110 5.734319 1.094798 8.364199 7.419550 7.245743 3.806653 8.053241 5.185178 3.537799 6.235796 6.476114 5.798116 1.778607 1.761039 0.000000 2.292095 2.464383 3.377372 1.014373 2.406753 3.222156 7.063206 3.347175 3.716560 4.434126 2.047602 5.783029 4.976894 5.534375 3.744396 4.313953 4.557709 4.689950 5.629859 7.501297 7.768050 3.395783 4.667771 5.568998 6.435132 5.621100 4.755234 4.698075 5.697965 6.465997 5.822114 5.876771 0.000000 0.4674246 0.2406537 0.2023068 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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021810686 -0.072240188 -0.052847711 0.007977880 0.013561278 0.009021840 -0.007743213 0.015711651 0.019467582 0.013865693 0.016413864 0.014993893 -0.009243867 -0.018442758 -0.013264874 -0.029854665 0.002617078 -0.013385207 -0.001445600 0.003294440 -0.004494083 0.002453697 0.008361711 0.007287328 -0.001829981 0.001618930 0.001620714 0.003990452 -0.000012118 -0.002890420 0.055210159 0.030719202 0.040914212 0.000419064 -0.003453099 0.003634090 -0.001307086 0.002002141 -0.001180566 -0.000118012 0.001474750 -0.002549028 0.005170713 0.005248825 0.005190886 0.006185658 0.001830825 0.003338665 -0.005158842 -0.002158595 -0.003541446 -0.000455987 -0.000325866 -0.000298718 -0.000718700 -0.000144860 -0.000389327 0.000160283 0.000264140 0.000642349 0.000723532 0.000076461 0.000142034 -0.000413622 -0.000238055 0.000859818 0.000563186 -0.000427628 0.000660913 0.000062062 0.000503089 -0.000664412 -0.000388850 0.000667445 -0.000478192 -0.000770619 -0.000237138 -0.000451281 0.000030407 -0.000506061 -0.000139534 0.000091302 -0.000432185 -0.000244636 -0.000234699 -0.000723443 -0.000455204 -0.000871797 0.000237672 -0.000329928 -0.000355106 0.000210753 -0.000047710 -0.000492322 0.000300166 -0.000002975 -0.013690432 -0.005772428 -0.010119072 0.072240188 0.013588253 4 -1233.35503485 PT53032S Fri Oct 1 03:08:51 2021 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 33 S O O N N N N C 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 1.199094 -0.586603 -0.567552 -0.645044 -0.555566 -0.534427 -0.663908 -0.176665 -0.099944 -0.095942 0.631088 0.275579 -0.119233 -0.121004 0.305640 0.300700 -0.148706 -0.371731 -0.371937 0.288758 0.288896 0.127673 0.128070 0.114017 0.113082 0.118518 0.143367 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0.39239 0.41230 0.44499 0.48088 0.48392 0.49880 0.51438 0.52266 0.53223 0.53316 0.54296 0.54617 0.54939 0.55344 0.56050 0.57095 0.57582 0.58468 0.58611 0.58817 0.59355 0.60882 0.61959 0.62418 0.63613 0.64702 0.65902 0.66839 0.67203 0.68432 0.68644 0.70379 0.70721 0.72148 0.73033 0.73888 0.75516 0.77073 0.77324 0.78641 0.80589 0.80772 0.81743 0.82163 0.82772 0.84397 0.84600 0.85141 0.85655 0.85898 0.86418 0.87323 0.87831 0.88592 0.88780 0.89152 0.89936 0.91566 0.92931 0.93516 0.93902 0.94491 0.97217 0.97645 0.99163 1.00182 1.00733 1.02624 1.03908 1.04762 1.08048 1.08491 1.09541 1.10754 1.13169 1.13622 1.15000 1.15777 1.17216 1.18666 1.19169 1.21060 1.23701 1.24601 1.26343 1.26725 1.27993 1.30405 1.31084 1.31644 1.34459 1.34644 1.37371 1.38833 1.39330 1.40327 1.41798 1.43547 1.44425 1.47545 1.49539 1.50215 1.50547 1.54068 1.58987 1.60897 1.65075 1.69759 1.70926 1.72033 1.72700 1.73797 1.74439 1.75280 1.75374 1.76659 1.79692 1.79852 1.80648 1.81504 1.82607 1.83291 1.84370 1.84869 1.85697 1.86815 1.87759 1.88397 1.90877 1.92485 1.94432 1.94777 1.95950 1.96205 1.97335 1.99651 2.02558 2.03319 2.04260 2.05230 2.05612 2.05977 2.06579 2.07379 2.07692 2.09009 2.09371 2.09899 2.13045 2.14176 2.14339 2.15763 2.17778 2.19664 2.20379 2.20890 2.23480 2.25272 2.25977 2.26772 2.30307 2.31849 2.32009 2.33858 2.35365 2.35684 2.38994 2.39932 2.40021 2.41946 2.44877 2.46159 2.46501 2.47790 2.48104 2.48688 2.49411 2.49450 2.50709 2.53558 2.54543 2.56765 2.57651 2.59319 2.59508 2.60113 2.61694 2.65518 2.67290 2.69289 2.70018 2.70555 2.71709 2.74070 2.75747 2.76257 2.76366 2.77573 2.81496 2.82974 2.84058 2.84518 2.86340 2.86755 2.86875 2.91968 2.96786 2.99381 3.04906 3.05716 3.07636 3.17845 3.18720 3.21290 3.21875 3.24480 3.25079 3.26515 3.28919 3.36194 3.41966 3.42110 3.42503 3.44091 3.47518 3.50035 3.57823 3.63568 3.77302 3.81663 3.99745 4.04017 4.04815 4.11866 4.11984 4.15120 4.18043 4.20768 4.24119 4.25957 4.33681 4.39181 4.42422 4.43258 4.45070 4.53720 4.69398 4.79839 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 33 S O O N N N N C 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 1.213644 -0.579415 -0.560789 -0.691213 -0.542972 -0.527965 -0.664504 -0.204507 -0.091160 -0.072485 0.637816 0.296975 -0.125107 -0.129765 0.302002 0.298898 -0.154712 -0.372592 -0.373285 0.293333 0.293317 0.132114 0.131611 0.114432 0.113393 0.114233 0.143582 0.143264 0.128134 0.127725 0.143763 0.143482 0.318752 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8707 -3.0846 9.7734 10.6431 -105.6489 -78.9975 -127.8404 8.5023 -7.5754 -8.9194 -1.4866 25.1647 -23.6781 8.5023 -7.5754 -8.9194 63.6854 -125.4605 50.1338 9.1655 -11.2827 42.3802 23.8523 -20.0687 94.7438 34.1311 -1855.6934 -3233.7200 -1650.0449 -527.2419 -305.8156 -451.0591 -272.0343 -304.4389 -27.8879 -902.2005 -586.3926 -723.6325 -31.4252 -120.6895 -130.9794 0 -1233.3550348 3.609E-9 1.189E-6 -1.1052539,18.709372,-17.6041181,6.3212805,-5.6321044,-6.6313769 C01 [X(C12H14N4O2S1)] 1.1294169 -1.2135698 3.8451639 0.000000785 0.000000875 -0.000000509 0.000001178 0.000001590 -0.000001228 0.000001301 0.000000474 -0.000000224 0.000001359 0.000000685 -0.000000472 0.000001361 0.000000009 -0.000000068 0.000000758 -0.000000471 0.000000449 -0.000002938 0.000000373 -0.000000777 -0.000000290 0.000000743 -0.000000668 -0.000000699 0.000001228 -0.000001233 -0.000000662 0.000000191 -0.000000299 0.000001202 0.000000289 0.000000212 -0.000002160 0.000000561 -0.000000803 -0.000001593 0.000001085 -0.000001228 -0.000001573 0.000000021 -0.000000254 0.000001427 -0.000000329 0.000000651 0.000000778 -0.000001029 0.000000974 0.000000934 -0.000000981 0.000001048 0.000001597 -0.000000379 0.000000576 0.000000301 -0.000001584 0.000001464 -0.000003334 0.000000764 -0.000001201 -0.000003268 0.000000014 -0.000000542 -0.000000369 0.000001692 -0.000001566 -0.000000295 -0.000000235 0.000000168 -0.000001990 0.000001501 -0.000001636 -0.000001889 -0.000000454 0.000000079 0.000000881 -0.000001452 0.000001430 0.000002297 -0.000000194 0.000000525 0.000001253 0.000000001 0.000000204 0.000001486 -0.000000843 0.000000983 0.000000246 -0.000002030 0.000001828 -0.000000328 -0.000001512 0.000001277 0.000000720 -0.000001704 0.000001612 0.000001522 0.000001105 -0.000000771 264.2189999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;2;3;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2199,-.1096,-1.8037;-2.618,-.0014,-2.2476;-.1587,-.3247,-2.7913;-.9724,1.4014,-1.065;-.0857,2.9161,.415;1.2187,1.0417,-.3258;-.8607,-4.2736,2.4234;-1.1056,-1.3562,-.555;-2.2221,-1.6274,.2487;.087,-2.0685,-.3753;.1179,1.7927,-.2849;-.9512,-3.3372,1.4231;-2.1458,-2.6066,1.2256;.1615,-3.0502,.6004;.9511,3.343,1.1551;2.2506,1.4672,.4264;2.1558,2.6337,1.187;.7449,4.6074,1.9421;3.4945,.6241,.4001;-1.7218,-4.6432,2.8001;-.114,-4.951,2.3653;-3.1484,-1.0844,.0967;.9426,-1.8526,-1.0027;-3.0125,-2.8217,1.8432;1.0833,-3.608,.7354;2.9891,2.977,1.7884;.4988,5.4346,1.2684;-.0992,4.4904,2.6293;1.634,4.8733,2.5169;4.2774,1.0402,1.0368;3.2659,-.3921,.7376;3.8749,.545,-.6234;-1.8394,1.8935,-.8778; Gaussian 16 GINC-ART 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 0 264.2189999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;2;3;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2199,-.1096,-1.8037;-2.618,-.0014,-2.2476;-.1587,-.3247,-2.7913;-.9724,1.4014,-1.065;-.0857,2.9161,.415;1.2187,1.0417,-.3258;-.8607,-4.2736,2.4234;-1.1056,-1.3562,-.555;-2.2221,-1.6274,.2487;.087,-2.0685,-.3753;.1179,1.7927,-.2849;-.9512,-3.3372,1.4231;-2.1458,-2.6066,1.2256;.1615,-3.0502,.6004;.9511,3.343,1.1551;2.2506,1.4672,.4264;2.1558,2.6337,1.187;.7449,4.6074,1.9421;3.4945,.6241,.4001;-1.7218,-4.6432,2.8001;-.114,-4.951,2.3653;-3.1484,-1.0844,.0967;.9426,-1.8526,-1.0027;-3.0125,-2.8217,1.8432;1.0833,-3.608,.7354;2.9891,2.977,1.7884;.4988,5.4346,1.2684;-.0992,4.4904,2.6293;1.634,4.8733,2.5169;4.2774,1.0402,1.0368;3.2659,-.3921,.7376;3.8749,.545,-.6234;-1.8394,1.8935,-.8778; 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 R34 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 2 3 4 8 11 33 11 15 11 16 12 20 21 9 10 13 22 14 23 13 14 24 25 17 18 17 19 26 27 28 29 30 31 32 1.4709 1.4655 1.7 1.7681 1.3966 1.0144 1.3391 1.3435 1.3332 1.3459 1.3732 1.0099 1.0099 1.4022 1.4007 1.3852 1.0845 1.3861 1.0827 1.4141 1.4132 1.0858 1.0858 1.3984 1.5035 1.3958 1.503 1.0835 1.0948 1.0947 1.0915 1.0915 1.0949 1.0948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 11 11 11 12 12 20 1 1 9 8 8 13 8 8 14 4 4 5 7 7 13 9 9 12 10 10 12 5 5 17 6 6 17 15 15 16 15 15 15 27 27 28 16 16 16 30 30 31 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 8 4 8 8 11 33 33 15 16 20 21 21 9 10 10 13 22 22 14 23 23 5 6 6 13 14 14 12 24 24 12 25 25 17 18 18 17 19 19 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 119.7151 101.7769 109.0561 108.5317 109.004 108.0826 127.2613 112.7669 115.3529 115.9272 115.9603 117.7172 117.6637 113.9752 119.3199 120.2795 120.4001 119.8088 120.1968 119.987 119.7522 119.8024 120.4445 114.1018 118.007 127.8869 120.6452 120.7059 118.6123 120.677 119.8187 119.5033 120.7488 119.7958 119.4553 121.0752 116.7311 122.1933 121.112 116.5767 122.3113 118.0329 120.9664 121.0 110.1263 110.1451 111.6421 107.0827 108.846 108.8755 111.6912 110.0223 110.147 108.8958 108.8838 107.0769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 33 33 15 15 11 11 16 16 11 11 20 20 21 21 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 7 7 14 14 7 7 13 13 5 5 18 18 5 5 5 17 17 17 6 6 19 19 6 6 6 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 15 15 11 11 16 16 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 11 33 11 33 11 33 9 10 9 10 9 10 5 6 5 6 4 6 17 18 4 5 17 19 13 14 13 14 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 9 24 9 24 10 25 10 25 16 26 16 26 27 28 29 27 28 29 15 26 15 26 30 31 32 30 31 32 169.6394 15.1195 -63.209 142.271 54.8731 -99.6468 -27.7211 152.0189 -160.0684 19.6716 82.1521 -98.1078 -165.4919 15.1947 -11.5292 169.1574 -178.5335 0.6984 -0.5872 179.6496 179.0636 -0.1422 -0.5195 179.4733 19.9042 -162.3288 162.4338 -19.7992 179.6795 0.6663 -0.0602 -179.0734 -179.5325 0.1385 0.2047 179.8757 0.0572 -179.5611 179.0724 -0.5459 -0.3469 179.5445 179.9843 -0.1244 177.6193 -2.7612 -0.1937 179.4258 -177.4717 2.6366 0.3399 -179.5518 0.0001 -179.6931 179.7503 0.0571 -59.3806 58.5031 179.5863 120.859 -121.2573 -0.1741 0.5854 -179.7215 -179.407 0.2861 -179.9222 -58.8645 58.95 0.0705 121.1282 -121.0573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00042 0.00196 0.00204 0.00515 0.00793 0.00860 0.01071 0.01393 0.01486 0.01522 0.01750 0.01914 0.02019 0.02084 0.02148 0.02170 0.02614 0.02629 0.02738 0.02765 0.02913 0.02928 0.05116 0.05543 0.05557 0.05700 0.05713 0.09453 0.11270 0.11323 0.11451 0.11504 0.11862 0.12336 0.12339 0.12360 0.12430 0.12844 0.14095 0.14174 0.14204 0.14301 0.14323 0.15767 0.16796 0.17224 0.17442 0.18366 0.18750 0.19748 0.20074 0.20629 0.21412 0.21865 0.22200 0.22477 0.23546 0.24862 0.26876 0.27164 0.31087 0.31702 0.31966 0.33492 0.33784 0.33800 0.34347 0.34492 0.35001 0.35032 0.35955 0.36062 0.36340 0.36594 0.36875 0.37182 0.37674 0.42256 0.44245 0.45653 0.45705 0.46069 0.46252 0.47301 0.47674 0.49668 0.51910 0.52003 0.53652 0.57738 0.58511 0.59725 Angle between quadratic step and forces= 83.45 degrees. 1 2 0.00000987 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 R34 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 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 2.77952 2.76942 3.21258 3.34124 2.63920 1.91689 2.53049 2.53878 2.51946 2.54342 2.59489 1.90843 1.90841 2.64971 2.64692 2.61772 2.04944 2.61935 2.04600 2.67234 2.67065 2.05179 2.05193 2.64258 2.84122 2.63762 2.84031 2.04747 2.06886 2.06876 2.06266 2.06263 2.06897 2.06887 2.08942 1.77634 1.90339 1.89423 1.90248 1.88640 2.22113 1.96815 2.01329 2.02331 2.02389 2.05455 2.05362 1.98924 2.08253 2.09927 2.10138 2.09106 2.09783 2.09417 2.09007 2.09095 2.10215 1.99145 2.05961 2.23205 2.10566 2.10672 2.07017 2.10621 2.09123 2.08573 2.10746 2.09083 2.08489 2.11316 2.03734 2.13268 2.11380 2.03465 2.13473 2.06006 2.11126 2.11185 1.92207 1.92240 1.94852 1.86895 1.89972 1.90024 1.94938 1.92025 1.92243 1.90059 1.90038 1.86884 2.96077 0.26388 -1.10321 2.48310 0.95772 -1.73916 -0.48382 2.65323 -2.79372 0.34333 1.43383 -1.71230 -2.88838 0.26520 -0.20122 2.95235 -3.11600 0.01219 -0.01025 3.13548 3.12525 -0.00248 -0.00907 3.13240 0.34739 -2.83317 2.83500 -0.34556 3.13600 0.01163 -0.00105 -3.12542 -3.13343 0.00242 0.00357 3.13942 0.00100 -3.13393 3.12540 -0.00953 -0.00605 3.13364 3.14132 -0.00217 3.10004 -0.04819 -0.00338 3.13157 -3.09747 0.04602 0.00593 -3.13377 0.00000 -3.13624 3.13723 0.00100 -1.03639 1.02107 3.13437 2.10939 -2.11634 -0.00304 0.01022 -3.13673 -3.13124 0.00499 -3.14023 -1.02738 1.02887 0.00123 2.11409 -2.11285 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00001 -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 0.00001 0.00001 0.00001 0.00001 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00001 -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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.77952 2.76942 3.21257 3.34123 2.63920 1.91689 2.53049 2.53878 2.51946 2.54342 2.59489 1.90843 1.90841 2.64971 2.64692 2.61772 2.04944 2.61935 2.04600 2.67234 2.67065 2.05179 2.05193 2.64258 2.84122 2.63762 2.84031 2.04747 2.06886 2.06876 2.06266 2.06263 2.06897 2.06887 2.08942 1.77634 1.90339 1.89423 1.90248 1.88640 2.22113 1.96815 2.01329 2.02331 2.02389 2.05455 2.05362 1.98924 2.08253 2.09927 2.10138 2.09106 2.09783 2.09417 2.09007 2.09095 2.10215 1.99145 2.05961 2.23205 2.10566 2.10672 2.07017 2.10621 2.09123 2.08573 2.10746 2.09083 2.08489 2.11316 2.03734 2.13268 2.11380 2.03465 2.13473 2.06006 2.11126 2.11185 1.92207 1.92240 1.94852 1.86895 1.89972 1.90024 1.94938 1.92025 1.92243 1.90059 1.90038 1.86884 2.96077 0.26388 -1.10320 2.48310 0.95772 -1.73917 -0.48382 2.65324 -2.79371 0.34334 1.43383 -1.71230 -2.88839 0.26519 -0.20122 2.95235 -3.11600 0.01219 -0.01025 3.13548 3.12525 -0.00248 -0.00907 3.13240 0.34740 -2.83317 2.83500 -0.34556 3.13600 0.01163 -0.00105 -3.12542 -3.13343 0.00242 0.00357 3.13942 0.00100 -3.13393 3.12540 -0.00953 -0.00605 3.13364 3.14132 -0.00217 3.10004 -0.04819 -0.00338 3.13157 -3.09747 0.04602 0.00593 -3.13377 0.00000 -3.13624 3.13723 0.00099 -1.03637 1.02108 3.13438 2.10940 -2.11633 -0.00303 0.01022 -3.13673 -3.13124 0.00499 -3.14023 -1.02738 1.02887 0.00123 2.11408 -2.11285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000035 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.424025e-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 R34 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 2 3 4 8 11 33 11 15 11 16 12 20 21 9 10 13 22 14 23 13 14 24 25 17 18 17 19 26 27 28 29 30 31 32 1.4709 1.4655 1.7 1.7681 1.3966 1.0144 1.3391 1.3435 1.3332 1.3459 1.3732 1.0099 1.0099 1.4022 1.4007 1.3852 1.0845 1.3861 1.0827 1.4141 1.4132 1.0858 1.0858 1.3984 1.5035 1.3958 1.503 1.0835 1.0948 1.0947 1.0915 1.0915 1.0949 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 11 11 11 12 12 20 1 1 9 8 8 13 8 8 14 4 4 5 7 7 13 9 9 12 10 10 12 5 5 17 6 6 17 15 15 16 15 15 15 27 27 28 16 16 16 30 30 31 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 8 4 8 8 11 33 33 15 16 20 21 21 9 10 10 13 22 22 14 23 23 5 6 6 13 14 14 12 24 24 12 25 25 17 18 18 17 19 19 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 119.7151 101.7769 109.0561 108.5317 109.004 108.0826 127.2613 112.7669 115.3529 115.9272 115.9603 117.7172 117.6637 113.9752 119.3199 120.2795 120.4001 119.8088 120.1968 119.987 119.7522 119.8024 120.4445 114.1018 118.007 127.8869 120.6452 120.7059 118.6123 120.677 119.8187 119.5033 120.7488 119.7958 119.4553 121.0752 116.7311 122.1933 121.112 116.5767 122.3113 118.0329 120.9664 121.0 110.1263 110.1451 111.6421 107.0827 108.846 108.8755 111.6912 110.0223 110.147 108.8958 108.8838 107.0769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 33 33 15 15 11 11 16 16 11 11 20 20 21 21 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 7 7 14 14 7 7 13 13 5 5 18 18 5 5 5 17 17 17 6 6 19 19 6 6 6 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 15 15 11 11 16 16 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 11 33 11 33 11 33 9 10 9 10 9 10 5 6 5 6 4 6 17 18 4 5 17 19 13 14 13 14 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 9 24 9 24 10 25 10 25 16 26 16 26 27 28 29 27 28 29 15 26 15 26 30 31 32 30 31 169.6394 15.1195 -63.209 142.271 54.8731 -99.6468 -27.7211 152.0189 -160.0684 19.6716 82.1521 -98.1078 -165.4919 15.1947 -11.5292 169.1574 -178.5335 0.6984 -0.5872 179.6496 179.0636 -0.1422 -0.5195 179.4733 19.9042 -162.3288 162.4338 -19.7992 179.6795 0.6663 -0.0602 -179.0734 -179.5325 0.1385 0.2047 179.8757 0.0572 -179.5611 179.0724 -0.5459 -0.3469 179.5445 179.9843 -0.1244 177.6193 -2.7612 -0.1937 179.4258 -177.4717 2.6366 0.3399 -179.5518 0.0001 -179.6931 179.7503 0.0571 -59.3806 58.5031 179.5863 120.859 -121.2573 -0.1741 0.5854 -179.7215 -179.407 0.2861 -179.9222 -58.8645 58.95 0.0705 121.1282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 33 33 33 1.00e+00 60 F 0.000000 1.470861 0.000000 1.465511 2.539317 0.000000 1.700022 2.464593 2.573223 0.000000 3.919691 4.691855 4.559439 2.295870 0.000000 3.075170 4.416074 3.137412 2.340245 2.400705 0.000000 5.944365 6.569451 6.578699 6.662323 7.504994 6.335142 0.000000 1.768106 2.643447 2.638461 2.807528 4.498170 3.347373 4.176338 0.000000 2.742318 3.005368 3.898204 3.530071 5.023482 4.392425 3.685724 1.402167 0.000000 2.754196 3.885317 2.989724 3.693013 5.049806 3.310105 3.686861 1.400691 2.432224 0.000000 2.777691 3.815258 3.292772 1.396603 1.339077 1.333239 6.715106 3.389083 4.178273 3.862465 0.000000 4.571812 5.232578 5.240643 5.352119 6.392823 5.190536 1.373155 2.803757 2.432602 2.433434 5.511471 0.000000 4.033430 4.367272 5.028993 4.763168 5.949875 5.199694 2.421763 2.411651 1.385239 2.799585 5.173029 1.414141 0.000000 4.041658 5.013203 4.362888 4.886314 5.974257 4.326579 2.421712 2.410422 2.798097 1.386098 4.923404 1.413245 2.431289 0.000000 5.038714 5.958331 5.500765 3.521184 1.343466 2.749691 7.931180 5.407158 5.966255 5.689799 2.274023 6.950931 6.707745 6.465645 0.000000 4.416310 5.745403 4.401061 3.551888 2.749026 1.345922 6.828231 4.494286 5.441782 4.221995 2.271575 5.858916 6.046716 4.980126 2.395480 0.000000 5.278778 6.444306 5.471402 4.046689 2.387431 2.387692 7.637983 5.439742 6.180924 5.369528 2.650783 6.735038 6.779854 6.052135 1.398394 1.395771 0.000000 6.335780 7.078387 6.895491 4.719173 2.425400 4.252311 9.037795 6.724953 7.109456 7.097295 3.643489 8.140186 7.804613 7.796139 1.503509 3.798053 2.540939 0.000000 5.255581 6.690641 4.942871 4.764894 4.251028 2.425020 6.859216 5.098526 6.145893 4.411663 3.638226 6.041740 6.552265 4.964848 3.798933 1.503027 2.539681 5.079882 0.000000 6.480704 6.915821 7.235729 7.213694 8.093666 7.122868 1.009898 4.737141 3.981781 4.470276 7.370387 2.048273 2.608929 3.304939 8.580765 7.664906 8.401844 9.612202 7.791894 0.000000 6.484014 7.214411 6.927869 7.270276 8.105258 6.703038 1.009889 4.736462 4.468791 3.982459 7.249527 2.047706 3.305052 2.608400 8.449264 7.109458 8.004295 9.606280 6.925697 1.693697 0.000000 2.877657 2.636292 4.225647 3.501986 5.048304 4.875526 4.562673 2.161473 1.084518 3.414593 4.369496 3.415006 2.144013 3.882509 6.126026 5.980676 6.568711 7.138643 6.865864 4.691341 5.413420 0.000000 2.890625 4.201711 2.597396 3.776119 5.080044 2.985168 4.566280 2.154442 3.410495 1.082696 3.805732 3.416850 3.882217 2.148102 5.625863 3.843702 5.137436 7.102269 3.822851 5.417285 4.696805 4.305240 0.000000 4.885546 4.984441 5.988123 5.518549 6.597565 6.126448 2.659789 3.396392 2.143255 3.885327 5.968358 2.165864 1.085759 3.416246 7.361190 6.935541 7.543435 8.325844 7.503140 2.428840 3.634215 2.467204 4.967955 0.000000 4.897958 5.967025 4.975952 5.706207 6.635641 4.771128 2.659241 3.395103 3.883919 2.143848 5.580368 2.164607 3.416149 1.085837 6.964887 5.216829 6.349215 8.310411 4.882262 3.633585 2.427751 4.968305 2.474285 4.315180 0.000000 6.336089 7.523250 6.464030 5.130091 3.368100 3.368867 8.233804 6.405845 7.122379 6.209764 3.734257 7.451738 7.606647 6.762691 2.165315 2.163297 1.083474 2.778209 2.778279 9.015736 8.533226 7.551572 5.941628 8.345496 6.935590 0.000000 6.567335 7.185125 7.076930 4.886290 2.722637 4.728304 9.870666 7.212049 7.636432 7.692057 3.977512 8.892110 8.465004 8.517700 2.142866 4.417837 3.255294 1.094792 5.733145 10.432542 10.461303 7.561209 7.645710 8.990300 9.077035 3.537164 0.000000 6.485970 7.092566 7.250655 4.894141 2.716954 4.728938 8.799389 6.733178 6.899426 7.216772 3.977057 7.965637 7.518416 7.813121 2.143063 4.417425 3.257689 1.094738 5.729959 9.278151 9.445101 6.840327 7.383062 7.910241 8.400483 3.540511 1.761009 0.000000 7.186202 8.033771 7.642644 5.628245 3.347485 4.788987 9.481470 7.466513 7.891376 7.677710 4.431490 8.677083 8.479605 8.283931 2.159267 4.043748 2.656473 1.091511 5.098886 10.094827 9.979806 8.013903 7.622525 9.014255 8.683842 2.442008 1.778197 1.778480 0.000000 6.293721 7.708351 6.016370 5.666431 4.789786 3.348468 7.520596 6.103548 7.069720 5.405344 4.428854 6.830016 7.388689 5.819163 4.047433 2.159434 2.657668 5.101330 1.091494 8.449871 7.546148 7.780812 4.862983 8.288982 5.647862 2.444559 5.800179 5.796106 4.885888 0.000000 5.163335 6.609373 4.917891 4.942528 4.720217 2.716109 5.910738 4.659399 5.646483 3.762220 3.965919 5.189157 5.867587 4.089223 4.414006 2.141179 3.254152 5.727209 1.094853 6.870401 5.903999 6.483319 3.249512 6.822254 3.886581 3.539952 6.472077 6.224182 5.792538 1.778785 0.000000 5.270548 6.715225 4.661165 4.942131 4.731447 2.718586 7.411304 5.331453 6.530936 4.608706 3.973242 6.523082 7.042734 5.311544 4.420541 2.142709 3.255110 5.734319 1.094798 8.364199 7.419550 7.245743 3.806653 8.053241 5.185178 3.537799 6.235796 6.476114 5.798116 1.778607 1.761039 0.000000 2.292095 2.464383 3.377372 1.014373 2.406753 3.222156 7.063206 3.347175 3.716560 4.434126 2.047602 5.783029 4.976894 5.534375 3.744396 4.313953 4.557709 4.689950 5.629859 7.501297 7.768050 3.395783 4.667771 5.568998 6.435132 5.621100 4.755234 4.698075 5.697965 6.465997 5.822114 5.876771 0.000000 0.4674246 0.2406537 0.2023068 1 -1233.35503485 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 1.98D+02 7.88D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 3.85D+01 9.66D-01. 99 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 2.75D-01 5.32D-02. 99 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.39D-03 3.83D-03. 99 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 3.13D-06 1.56D-04. 83 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 2.97D-09 4.51D-06. 20 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.56D-12 1.54D-07. 3 vectors produced by pass 7 Test12= 2.09D-14 1.00D-09 XBig12= 2.19D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 601 with 102 vectors. Isotropic polarizability for W= 0.000000 231.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT9547.500S Fri Oct 1 03:12:14 2021 -14.33748 -14.33692 -10.30371 -10.25059 -10.25043 -10.24966 -10.22018 -10.21252 -10.21082 -10.19767 -10.19677 -10.19457 -10.18780 -10.18767 -8.15054 -6.11596 -6.11483 -6.11328 -1.12016 -1.01016 -1.00922 -0.93284 -0.92411 -0.90077 -0.85911 -0.80076 -0.76192 -0.76171 -0.74749 -0.70700 -0.68737 -0.64580 -0.62939 -0.61780 -0.58979 -0.55317 -0.54028 -0.53102 -0.52363 -0.51198 -0.49601 -0.47630 -0.46162 -0.45895 -0.45227 -0.43898 -0.43258 -0.42358 -0.41683 -0.41523 -0.40482 -0.40343 -0.39781 -0.39486 -0.37909 -0.35626 -0.35528 -0.34277 -0.33060 -0.32362 -0.31817 -0.31288 -0.30622 -0.30134 -0.26818 -0.25842 -0.25007 -0.21849 -0.04007 -0.02849 -0.01302 -0.00865 0.05902 0.08106 0.08470 0.09637 0.10610 0.10970 0.11668 0.12107 0.12617 0.13065 0.13475 0.14524 0.16244 0.16465 0.17037 0.18159 0.18589 0.18807 0.19239 0.20595 0.22907 0.23081 0.23833 0.25494 0.27701 0.29358 0.30268 0.31240 0.32423 0.33105 0.34249 0.35108 0.36143 0.37995 0.39239 0.41230 0.44499 0.48088 0.48392 0.49880 0.51438 0.52266 0.53223 0.53316 0.54296 0.54617 0.54939 0.55344 0.56050 0.57095 0.57582 0.58468 0.58611 0.58817 0.59355 0.60882 0.61959 0.62418 0.63613 0.64702 0.65902 0.66839 0.67203 0.68432 0.68644 0.70379 0.70721 0.72148 0.73033 0.73888 0.75516 0.77073 0.77324 0.78641 0.80589 0.80772 0.81743 0.82163 0.82772 0.84397 0.84600 0.85141 0.85655 0.85898 0.86418 0.87323 0.87831 0.88592 0.88780 0.89152 0.89936 0.91566 0.92931 0.93516 0.93902 0.94491 0.97217 0.97645 0.99163 1.00182 1.00733 1.02625 1.03908 1.04762 1.08048 1.08491 1.09541 1.10754 1.13169 1.13622 1.15000 1.15777 1.17216 1.18666 1.19169 1.21060 1.23701 1.24601 1.26343 1.26725 1.27993 1.30405 1.31084 1.31644 1.34459 1.34644 1.37371 1.38833 1.39330 1.40327 1.41798 1.43547 1.44425 1.47545 1.49539 1.50215 1.50547 1.54068 1.58987 1.60897 1.65075 1.69759 1.70926 1.72033 1.72700 1.73797 1.74439 1.75280 1.75374 1.76659 1.79692 1.79852 1.80648 1.81504 1.82607 1.83291 1.84370 1.84869 1.85697 1.86815 1.87759 1.88397 1.90877 1.92485 1.94432 1.94777 1.95950 1.96205 1.97335 1.99651 2.02558 2.03319 2.04260 2.05230 2.05612 2.05977 2.06579 2.07379 2.07692 2.09009 2.09371 2.09899 2.13045 2.14176 2.14339 2.15763 2.17778 2.19664 2.20379 2.20890 2.23480 2.25272 2.25977 2.26772 2.30307 2.31849 2.32009 2.33858 2.35365 2.35684 2.38994 2.39932 2.40021 2.41946 2.44877 2.46159 2.46501 2.47790 2.48104 2.48688 2.49411 2.49450 2.50709 2.53558 2.54543 2.56765 2.57651 2.59319 2.59508 2.60114 2.61694 2.65518 2.67290 2.69289 2.70018 2.70555 2.71709 2.74070 2.75747 2.76257 2.76366 2.77573 2.81496 2.82974 2.84058 2.84518 2.86340 2.86755 2.86875 2.91968 2.96786 2.99381 3.04906 3.05716 3.07636 3.17845 3.18720 3.21290 3.21875 3.24480 3.25079 3.26515 3.28919 3.36194 3.41966 3.42110 3.42503 3.44091 3.47518 3.50035 3.57823 3.63568 3.77302 3.81663 3.99745 4.04017 4.04815 4.11866 4.11984 4.15120 4.18043 4.20768 4.24119 4.25957 4.33681 4.39181 4.42422 4.43258 4.45070 4.53720 4.69398 4.79839 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 33 S O O N N N N C 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 1.213645 -0.579416 -0.560790 -0.691211 -0.542972 -0.527964 -0.664504 -0.204506 -0.091160 -0.072484 0.637816 0.296974 -0.125108 -0.129765 0.302002 0.298898 -0.154712 -0.372592 -0.373285 0.293333 0.293317 0.132114 0.131611 0.114432 0.113393 0.114233 0.143582 0.143264 0.128134 0.127725 0.143763 0.143482 0.318752 -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 19 S O O N N N N C C C C C C C C C C C C 1.213645 -0.579416 -0.560790 -0.372460 -0.542972 -0.527964 -0.077854 -0.204506 0.040953 0.059127 0.637816 0.296974 -0.010676 -0.016371 0.302002 0.298898 -0.040479 0.042387 0.041685 -0.00000 240.615 -13.883 250.345 10.312 -24.319 203.277 297.996 -31.503 276.574 7.877 -29.564 249.533 -4.7065 -0.0013 0.0012 0.0018 3.0963 6.6906 19.4734 26.8031 39.1897 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 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4675 26.7202 39.1122 54.1600 77.1259 81.7891 98.3940 161.8926 166.1335 178.0201 217.9028 221.7242 248.3727 268.1758 289.3677 317.2664 345.3977 366.1254 404.4082 415.0646 421.1973 433.7545 453.4206 475.3095 506.2607 531.3452 539.8944 557.3513 565.9984 570.2153 644.6302 650.1195 667.8011 708.8594 725.3481 798.9052 819.7483 820.6431 832.7277 846.3640 862.6602 956.3867 964.4667 975.0176 984.4172 1013.2590 1016.8561 1041.6782 1055.9396 1064.2033 1076.6627 1077.7924 1099.0993 1125.8317 1158.5509 1204.5389 1211.6115 1270.8258 1292.4266 1336.0399 1340.8926 1348.4290 1373.7998 1381.2079 1411.6771 1415.1401 1447.6277 1478.6989 1479.1410 1479.3334 1481.4013 1487.4188 1504.1688 1541.1666 1598.9210 1613.2532 1631.3753 1644.7098 1663.8276 3054.4031 3055.1332 3116.0632 3116.9323 3151.3428 3151.4354 3195.0037 3195.5461 3219.9904 3223.9224 3239.6339 3589.4589 3599.4121 3701.8481 4.9106 3.8258 3.7200 1.0532 1.0478 6.5113 6.1527 5.4493 6.4607 3.0720 5.5551 5.3007 4.4863 5.7455 6.8414 4.7835 7.3874 4.1229 1.2005 1.3094 2.3743 3.3843 3.9984 1.2011 3.6592 5.7786 5.7880 5.7313 3.3649 4.9315 6.9245 3.6354 7.0976 3.7706 5.6775 7.3697 4.2456 1.3202 1.8186 4.8644 1.2076 1.2595 1.3138 2.0095 4.6651 5.4124 3.6524 1.4627 1.6662 1.6092 1.4386 4.1236 2.9681 5.1799 1.1901 1.4725 1.2006 4.9801 7.6196 1.5727 1.9908 2.8088 3.3479 4.4668 1.2598 1.4159 4.9050 2.5814 1.0607 1.0606 1.3042 1.2247 2.3379 2.5135 6.5027 6.2942 6.3792 3.3819 1.3532 1.0372 1.0371 1.1007 1.1008 1.1030 1.1030 1.0903 1.0896 1.0936 1.0930 1.0928 1.0474 1.0770 1.1016 0.0011 0.0016 0.0034 0.0018 0.0037 0.0257 0.0351 0.0841 0.1051 0.0574 0.1554 0.1535 0.1631 0.2435 0.3375 0.2837 0.5193 0.3256 0.1157 0.1329 0.2482 0.3752 0.4843 0.1599 0.5526 0.9612 0.9940 1.0490 0.6351 0.9447 1.6954 0.9053 1.8649 1.1163 1.7600 2.7714 1.6809 0.5238 0.7430 2.0530 0.5295 0.6787 0.7200 1.1255 2.6636 3.2740 2.2251 0.9352 1.0946 1.0738 0.9825 2.8222 2.1126 3.8683 0.9412 1.2588 1.0384 4.7387 7.4989 1.6540 2.1090 3.0091 3.7228 5.0207 1.4791 1.6707 6.0562 3.3256 1.3673 1.3676 1.6863 1.5965 3.1165 3.5175 9.7949 9.6515 10.0028 5.3900 2.2071 5.7010 5.7035 6.2971 6.3009 6.4537 6.4541 6.5576 6.5554 6.6804 6.6934 6.7575 7.9513 8.2208 8.8939 2.7422 0.0188 2.0043 0.7349 0.7344 0.6438 2.1508 8.8777 3.2532 0.9286 2.2439 4.2733 1.9660 7.4544 4.3731 0.3445 19.1928 8.6708 16.5398 679.5268 3.4393 40.6404 5.6492 106.2417 80.5455 54.3403 19.7080 225.4600 0.3156 107.7740 0.6389 8.5272 129.1528 3.2091 17.3635 26.0148 261.1488 26.4980 27.6995 95.4848 8.9307 0.1113 0.3718 44.7889 30.0699 18.4970 11.6652 1.7874 21.5396 0.0529 2.7966 232.7553 26.2092 545.3890 21.6190 17.8792 16.9804 69.7808 102.4759 6.3399 108.5781 139.8830 118.1032 12.4756 26.4416 104.9867 598.4942 10.6439 1.2786 16.8233 72.5516 151.4360 32.9886 75.5711 430.4620 22.9533 456.2425 202.8178 381.5089 16.5606 9.0358 11.8001 13.6024 22.5943 20.6642 13.8852 17.5045 4.3328 6.4988 1.3828 116.8704 140.3354 47.7381 -0.00 0.00 0.07 0.00 0.01 0.05 0.01 0.04 0.07 -0.02 -0.02 0.11 0.04 0.09 -0.04 -0.01 0.00 0.09 -0.07 -0.18 -0.11 -0.01 -0.04 0.03 -0.04 -0.12 -0.04 0.00 -0.00 0.05 0.00 0.03 0.05 -0.05 -0.13 -0.07 -0.06 -0.16 -0.09 -0.01 -0.05 0.01 0.06 0.13 -0.09 0.01 0.05 0.03 0.05 0.11 -0.07 0.10 0.20 -0.19 -0.00 0.03 0.06 -0.07 -0.23 -0.18 -0.04 -0.15 -0.11 -0.06 -0.14 -0.07 0.03 0.06 0.11 -0.09 -0.23 -0.15 -0.00 -0.02 0.03 0.07 0.15 -0.12 0.12 0.15 -0.26 0.10 0.28 -0.18 0.11 0.22 -0.22 0.02 0.07 0.01 -0.01 0.06 0.15 -0.03 -0.06 0.06 -0.02 0.01 0.07 -0.01 0.01 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.01 0.01 -0.01 0.00 0.05 -0.06 -0.05 -0.05 0.08 0.10 -0.00 -0.03 0.02 0.01 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