Gaussian 16 GINC-C313-044 MDIXON21 Title Card Required ES64L-G16RevC.01 31-Jan-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 (5D, 7F) def2TZVP RM062X def2TZVP FOpt # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitrile) nosymm def2tzvp m062x 318.2398999999999 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;31;32;33;34;36;38;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;35;37;39;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0883,.3981,-1.4151;.3106,.3429,-1.0619;1.305,.5451,-2.0996;-.4048,-.1592,-3.629;.8471,.4658,-3.3761;-1.3835,.361,-2.7319;-2.0216,.5162,-.6408;2.4695,.8396,-1.9528;.6874,.1728,.2882;-.8259,.2628,-5.0143;-.0912,-.0867,-5.7372;-1.7944,-.1732,-5.2498;-.8943,1.3478,-5.0618;-.2949,-1.6657,-3.4795;-1.2608,-2.1183,-3.6962;.442,-2.0438,-4.1862;.0086,-1.9432,-2.471;3.5357,1.6055,1.0953;2.6676,.4881,1.6276;1.9824,.8767,2.3757;-.1902,.2112,1.2773;-.0568,-.4435,2.5822;1.9475,-.1377,.5472;2.586,3.0588,.567;-1.1304,.4628,.9774;4.1902,1.9418,1.8989;3.2755,-.3011,2.0674;4.1509,1.2578,.269;.1013,.3041,3.3596;.8123,-1.0982,2.55;-1.3016,-1.2411,2.8786;-2.2518,-.7598,3.7706;-1.522,-2.4556,2.2335;-3.411,-1.485,4.0209;-2.0842,.184,4.2744;-2.6768,-3.1812,2.4826;-.7836,-2.8308,1.5341;-3.6248,-2.6956,3.3761;-4.1446,-1.1046,4.7188;-2.8395,-4.1254,1.9785;-4.5257,-3.2622,3.5711;2.2838,2.5864,-.6502; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-1548052.inp" -scrdir="/tmp/" nprocshared=64 mem=128GB # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitri 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=2,72=2,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=2/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=2,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7/30=1/1,2,3,16 1/8=1,9=1,11=1,18=20,19=15,26=3/3(-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 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 4 4 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 24 31 31 32 32 33 33 34 34 36 36 38 2 6 7 3 9 5 8 5 6 10 14 21 23 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 30 31 42 32 33 34 35 36 37 38 39 38 40 41 1.4438 1.35 1.2184 1.4514 1.412 1.3585 1.2102 1.4219 1.426 1.5081 1.5179 1.3229 1.3234 1.0884 1.0879 1.0882 1.0885 1.0888 1.089 1.5118 1.8148 1.0896 1.0873 1.0863 1.4413 1.0889 1.466 1.0184 1.0901 1.0886 1.5077 1.3402 1.3893 1.3928 1.39 1.0829 1.3864 1.0841 1.3881 1.0817 1.3902 1.0827 1.082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 21 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 30 9 18 22 22 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 21 23 23 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 30 31 30 31 31 19 42 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 116.71 126.181 117.0676 118.9164 119.8081 121.1712 115.6466 127.3353 116.9055 109.3943 106.6317 110.7947 106.5091 110.4696 112.8581 119.3092 118.2681 122.3028 117.9992 119.4856 109.3778 109.5867 109.6754 109.1705 109.4917 109.524 109.1974 109.2486 111.3617 109.0827 109.0109 108.9067 113.1963 108.2653 110.8625 106.3717 109.3244 108.6268 109.8908 110.1096 110.9297 110.88 109.471 105.4872 126.3133 113.5428 117.1578 109.9799 108.3551 109.6407 108.5216 110.0222 110.2931 121.368 95.7452 120.5071 120.0584 119.4175 120.346 119.6519 120.0018 120.3345 119.5284 120.1371 119.9855 119.8813 120.1332 120.0382 119.8677 120.0941 119.8776 120.0749 120.0471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 23 23 2 21 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 30 30 22 22 33 33 22 22 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 2 2 2 2 6 6 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 23 23 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 3 9 3 9 4 4 5 8 5 8 21 23 21 23 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 25 22 25 19 19 20 23 27 20 23 27 20 23 27 42 42 42 9 9 9 29 30 31 29 30 31 32 33 32 33 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 13.2601 -170.4083 -164.318 12.0137 20.2999 -161.8953 -14.6295 161.3636 169.0906 -14.9163 -7.834 166.8392 168.4131 -16.9137 -17.6415 165.9305 48.6243 163.4321 -73.3996 -49.8742 -164.7609 72.3447 61.599 -178.7557 -58.4939 178.3429 -62.0119 58.25 -60.273 59.3723 179.6342 -178.9637 -59.7371 60.6015 59.6435 178.8701 -60.7913 -59.469 59.7576 -179.9038 154.1067 -5.6274 -20.49 179.776 137.2287 -47.9432 -50.4695 71.9493 -171.6608 67.1993 -170.3819 -53.992 -173.7402 -51.3214 65.0685 -83.1133 158.1175 41.0013 -99.009 22.8244 141.2422 109.6371 -8.8364 -129.2605 -91.2724 150.2541 29.83 -103.0993 75.3926 17.9775 -163.5305 137.6617 -43.8463 178.692 -1.5107 0.1904 179.9877 -178.7576 1.2431 -0.2492 179.7515 -0.1286 179.8353 -179.9252 0.0387 0.246 -179.8676 -179.7548 0.1316 0.1232 179.8886 -179.8406 -0.0752 -0.1819 -179.9474 179.9319 0.1665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 42 1.00e+00 60 F Berny optimization. local minimum Step number 19 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00183 0.00209 0.00319 0.00324 0.00384 0.00598 0.00715 0.00789 0.01002 0.01097 0.01565 0.01598 0.01750 0.01808 0.02095 0.02345 0.02404 0.02569 0.02720 0.02902 0.02959 0.03045 0.04025 0.04252 0.04281 0.04299 0.04362 0.04462 0.04543 0.04650 0.04683 0.05235 0.05699 0.06001 0.06638 0.07083 0.08139 0.08738 0.09154 0.09949 0.10018 0.10430 0.10668 0.11257 0.11747 0.11862 0.12205 0.12375 0.12423 0.12617 0.12639 0.12839 0.13466 0.14167 0.14306 0.14598 0.15122 0.16629 0.17139 0.18185 0.18469 0.18885 0.19181 0.19346 0.19659 0.20187 0.20573 0.20795 0.21096 0.21689 0.22117 0.23040 0.24578 0.25702 0.27175 0.27259 0.27463 0.29328 0.29696 0.30478 0.30635 0.31533 0.31764 0.32823 0.33486 0.34379 0.34642 0.34717 0.34862 0.34927 0.35104 0.35161 0.35250 0.35360 0.35448 0.35579 0.35999 0.36147 0.36287 0.36493 0.36512 0.36608 0.36762 0.37594 0.40184 0.40717 0.42439 0.42724 0.42887 0.45125 0.48107 0.48391 0.51842 0.52365 0.63363 0.69224 0.76777 0.83013 0.85554 -3.30999785e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.73114 2.55021 2.30219 2.74287 2.66548 2.56661 2.28614 2.68634 2.69514 2.85012 2.86883 2.50243 2.49941 2.05678 2.05686 2.05709 2.05750 2.05744 2.05867 2.85604 3.42792 2.05964 2.05527 2.05496 2.72436 2.05861 2.76275 1.92457 2.06088 2.05961 2.85368 2.53023 2.62559 2.63287 2.62685 2.04747 2.61995 2.04950 2.62179 2.04513 2.62816 2.04514 2.04505 2.03629 2.20150 2.04470 2.07514 2.09125 2.11572 2.01750 2.22253 2.04140 1.90895 1.86131 1.93388 1.85839 1.92848 1.96978 2.08298 2.06470 2.13697 2.05966 2.08270 1.91062 1.91174 1.91282 1.90627 1.91089 1.91144 1.90641 1.90485 1.94409 1.90371 1.90288 1.90151 1.97693 1.89026 1.93463 1.85633 1.90842 1.89394 1.92151 1.91730 1.93404 1.93338 1.91247 1.84398 2.19663 1.98210 2.04468 1.92390 1.89010 1.92784 1.88717 1.91840 1.91575 2.11837 1.67301 2.09997 2.10018 2.08287 2.10085 2.08827 2.09406 2.10072 2.09009 2.09236 2.09540 2.09061 2.09716 2.09554 2.09160 2.09605 2.09097 2.09668 2.09553 0.23657 -2.95426 -2.86341 0.22895 0.35031 -2.82905 -0.25830 2.81727 2.93325 -0.27437 -0.12421 2.92245 2.96698 -0.26955 -0.30837 2.89211 0.85033 2.85343 -1.27978 -0.86956 -2.87454 1.26379 1.08063 -3.11283 -1.01542 3.11766 -1.07580 1.02161 -1.04680 1.04292 3.14034 -3.12139 -1.04147 1.05880 1.04313 3.12306 -1.05986 -1.03539 1.04454 -3.13838 2.65143 -0.11253 -0.39402 3.12520 2.41287 -0.82062 -0.88705 1.24663 -3.00557 1.16761 -2.98189 -0.95091 -3.03972 -0.90604 1.12494 -1.41811 2.79074 0.74891 -1.76922 0.35740 2.42709 1.98461 -0.07670 -2.17510 -1.54659 2.67528 0.57688 -2.27347 0.88733 -0.14675 3.01405 1.92678 -1.19562 -3.11623 0.02770 0.00635 -3.13290 3.11974 -0.02442 -0.00284 3.13619 -0.00552 -3.14034 3.13372 -0.00110 -0.00150 3.14159 -3.14053 0.00256 0.00113 -3.13711 3.13592 -0.00231 0.00237 3.14061 -3.14073 -0.00249 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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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-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.73114 2.55021 2.30219 2.74287 2.66548 2.56661 2.28614 2.68634 2.69514 2.85012 2.86883 2.50243 2.49941 2.05678 2.05686 2.05709 2.05750 2.05744 2.05867 2.85604 3.42792 2.05964 2.05527 2.05496 2.72436 2.05861 2.76275 1.92457 2.06088 2.05961 2.85368 2.53023 2.62559 2.63287 2.62685 2.04747 2.61995 2.04950 2.62179 2.04513 2.62816 2.04514 2.04505 2.03629 2.20150 2.04469 2.07514 2.09125 2.11572 2.01750 2.22254 2.04140 1.90895 1.86131 1.93388 1.85839 1.92848 1.96978 2.08298 2.06470 2.13697 2.05966 2.08270 1.91062 1.91174 1.91282 1.90627 1.91089 1.91144 1.90641 1.90485 1.94409 1.90371 1.90288 1.90151 1.97693 1.89025 1.93463 1.85633 1.90842 1.89394 1.92151 1.91730 1.93404 1.93337 1.91247 1.84398 2.19663 1.98210 2.04468 1.92390 1.89010 1.92784 1.88717 1.91840 1.91575 2.11837 1.67301 2.09998 2.10018 2.08287 2.10085 2.08827 2.09406 2.10072 2.09009 2.09236 2.09540 2.09061 2.09716 2.09554 2.09160 2.09605 2.09097 2.09668 2.09553 0.23656 -2.95428 -2.86341 0.22894 0.35031 -2.82905 -0.25829 2.81728 2.93326 -0.27435 -0.12418 2.92248 2.96699 -0.26953 -0.30837 2.89211 0.85033 2.85343 -1.27978 -0.86956 -2.87454 1.26379 1.08064 -3.11283 -1.01541 3.11766 -1.07580 1.02161 -1.04680 1.04293 3.14034 -3.12140 -1.04147 1.05880 1.04313 3.12306 -1.05986 -1.03539 1.04453 -3.13838 2.65144 -0.11253 -0.39401 3.12520 2.41286 -0.82062 -0.88705 1.24663 -3.00557 1.16761 -2.98189 -0.95091 -3.03972 -0.90604 1.12494 -1.41816 2.79069 0.74887 -1.76925 0.35737 2.42706 1.98464 -0.07667 -2.17507 -1.54654 2.67533 0.57693 -2.27346 0.88735 -0.14674 3.01407 1.92679 -1.19560 -3.11622 0.02771 0.00635 -3.13290 3.11973 -0.02442 -0.00284 3.13619 -0.00552 -3.14034 3.13372 -0.00110 -0.00150 3.14159 -3.14053 0.00256 0.00113 -3.13711 3.13592 -0.00231 0.00237 3.14061 -3.14073 -0.00249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000264 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.966217e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 4 4 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 24 31 31 32 32 33 33 34 34 36 36 38 2 6 7 3 9 5 8 5 6 10 14 21 23 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 30 31 42 32 33 34 35 36 37 38 39 38 40 41 1.4453 1.3495 1.2183 1.4515 1.4105 1.3582 1.2098 1.4215 1.4262 1.5082 1.5181 1.3242 1.3226 1.0884 1.0884 1.0886 1.0888 1.0888 1.0894 1.5114 1.814 1.0899 1.0876 1.0874 1.4417 1.0894 1.462 1.0184 1.0906 1.0899 1.5101 1.3389 1.3894 1.3933 1.3901 1.0835 1.3864 1.0845 1.3874 1.0822 1.3908 1.0822 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 21 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 30 9 18 22 22 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 21 23 23 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 30 31 30 31 31 19 42 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 116.6707 126.1366 117.1524 118.897 119.8197 121.2216 115.5941 127.3418 116.9636 109.3749 106.6452 110.8031 106.478 110.4937 112.8599 119.3458 118.2986 122.4395 118.0097 119.3301 109.4705 109.5347 109.5966 109.2213 109.4861 109.5175 109.2292 109.14 111.3881 109.0746 109.0269 108.9488 113.27 108.3036 110.846 106.3598 109.3445 108.5146 110.0943 109.853 110.8122 110.7743 109.5766 105.652 125.8575 113.566 117.1514 110.2315 108.2949 110.4572 108.1268 109.9164 109.7646 121.3737 95.8563 120.3196 120.3317 119.3397 120.3701 119.6491 119.9807 120.3626 119.7536 119.8836 120.0573 119.783 120.1586 120.0657 119.8396 120.0946 119.8036 120.1309 120.0653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 23 23 2 21 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 30 30 22 22 33 33 22 22 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 2 2 2 2 6 6 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 23 23 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 3 9 3 9 4 4 5 8 5 8 21 23 21 23 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 25 22 25 19 19 20 23 27 20 23 27 20 23 27 42 42 42 9 9 9 29 30 31 29 30 31 32 33 32 33 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 13.5542 -169.2668 -164.0614 13.1176 20.0713 -162.0928 -14.7992 161.418 168.0628 -15.72 -7.1166 167.4442 169.9953 -15.4439 -17.6682 165.7056 48.7204 163.4895 -73.3263 -49.8221 -164.6987 72.4101 61.9156 -178.352 -58.1791 178.6286 -61.639 58.5339 -59.9771 59.7552 179.9281 -178.8427 -59.6716 60.6647 59.7671 178.9383 -60.7254 -59.3237 59.8475 -179.8162 151.9157 -6.4474 -22.5759 179.061 138.2471 -47.0179 -50.8244 71.4269 -172.2067 66.8991 -170.8496 -54.4832 -174.1633 -51.9121 64.4543 -81.2517 159.8975 42.9094 -101.3688 20.4777 139.0623 113.7098 -4.3947 -124.6242 -88.6132 153.2823 33.0528 -130.2601 50.8401 -8.408 172.6921 110.3961 -68.5037 -178.5469 1.5871 0.3639 -179.5022 178.7478 -1.3992 -0.1628 179.6902 -0.3165 -179.9285 179.5491 -0.0629 -0.0861 179.9996 -179.939 0.1468 0.0646 -179.7431 179.6752 -0.1325 0.1356 179.9434 -179.9504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 318.2398999999999 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4.364314 3.252789 4.071825 2.482943 5.177581 5.064484 6.345873 7.414616 6.750546 8.652588 7.420769 8.086166 6.190070 8.950011 9.507822 8.576541 9.987332 0.000000 0.2922417 0.1777191 0.1223697 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 6.62D-14 1.00D-09 XBig12= 1.75D-01 1.56D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.62D-14 1.00D-09 XBig12= 5.54D-02 5.68D-02. 123 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 1.91D-03 4.77D-03. 123 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 2.74D-05 4.07D-04. 123 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 2.80D-07 3.55D-05. 123 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 2.09D-09 3.02D-06. 109 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 1.13D-11 1.78D-07. 33 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 4.53D-14 1.29D-08. 6 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 2.48D-15 4.26D-09. 6 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 2.43D-14 1.18D-08. 6 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 1.04D-14 6.48D-09. 4 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 7.07D-15 7.68D-09. 2 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 4.63D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 904 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 6 8 8 8 8 6 6 1 1 1 6 1 1 1 6 6 1 7 6 8 16 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 -0.000219795 0.000087723 -0.000070755 0.000603507 0.000003706 -0.000249178 -0.000170669 0.000038284 0.000090449 0.000088379 0.000123082 0.000064351 -0.000173683 -0.000163688 0.000166808 0.000161302 -0.000176426 -0.000142198 -0.000315998 0.000112261 0.000254260 -0.000100944 -0.000149380 0.000191033 -0.000185211 0.000151919 0.000366897 0.000339502 -0.000239079 -0.000106535 0.000015533 0.000047164 -0.000110618 -0.000324259 -0.000112252 -0.000001195 0.000032283 0.000240677 0.000070869 0.000117519 -0.000072975 -0.000056450 -0.000175584 -0.000129539 -0.000057049 -0.000019314 0.000140812 -0.000070902 0.000057468 -0.000016904 0.000186609 -0.000300345 -0.000071427 0.000185091 0.000161752 0.000072484 -0.000274155 -0.000405024 0.000019464 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4.51138 4.51874 4.52982 4.54388 4.55338 4.59671 4.60852 4.62769 4.64402 4.65347 4.66277 4.68138 4.68646 4.74747 4.75788 4.79719 4.80448 4.83812 4.84233 4.84381 4.86021 4.87701 4.90072 4.91287 4.92091 4.97608 4.99445 5.02156 5.06640 5.07604 5.15291 5.17745 5.17975 5.19304 5.21214 5.21317 5.22375 5.26308 5.26996 5.28516 5.31157 5.31969 5.33489 5.34878 5.36712 5.38746 5.42821 5.43447 5.45267 5.49143 5.50883 5.57414 5.57983 5.60504 5.61978 5.65523 5.69660 5.71845 5.80834 5.85181 5.86414 5.86792 5.90574 5.93813 5.95879 5.99924 6.04230 6.07783 6.12237 6.18439 6.23047 6.24628 6.25918 6.31166 6.35559 6.38477 6.39729 6.42807 6.55942 6.58396 6.62448 6.65171 6.71945 6.72894 6.74548 6.77613 6.78727 6.81701 6.83822 6.85806 6.89051 6.97641 6.98163 7.02862 7.08249 7.10040 7.10479 7.16886 7.23664 7.30406 7.31758 7.36869 7.40114 7.47491 9.01393 9.09706 9.37115 19.42094 22.10341 22.43588 22.49063 22.55806 22.60287 22.65874 22.72120 22.76877 22.81666 22.84834 22.92301 23.00465 23.32475 23.35064 23.37340 23.76756 32.74238 44.11291 44.15059 44.43156 44.55836 44.58735 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 34 35 36 37 38 39 40 41 42 C C C C O O O O C C H H H C H H H C C H N C O S H H H H H H C C C C H C H C H H H H 0.403495 -0.285680 0.350083 0.209426 -0.253278 -0.251322 -0.450279 -0.401154 0.307282 -0.399046 0.162454 0.162282 0.160627 -0.433566 0.173804 0.174284 0.173898 -0.289354 -0.120030 0.184627 -0.305215 -0.241868 -0.262453 -0.245071 0.310847 0.182855 0.176790 0.189794 0.182513 0.219930 0.093086 -0.205741 -0.218392 -0.160483 0.167863 -0.160337 0.186477 -0.170803 0.166672 0.166992 0.167404 0.180588 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 295.725 13.390 250.102 -17.987 13.347 284.984 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0675 -5.0214 5.3957 7.3710 -149.5980 -147.1815 -116.3154 1.9075 11.1485 9.0288 -11.8997 -9.4832 21.3829 1.9075 11.1485 9.0288 22.9830 -25.2170 -16.3480 -38.9768 -41.6837 77.2126 -37.8326 -10.1443 -24.6844 19.5230 -3625.6720 -2353.8641 -5261.7809 -971.6555 600.8253 -1114.4225 463.2612 532.2427 579.9874 -972.9398 -1478.5442 -1351.5691 128.0061 155.4571 -296.1400 0 -1450.2357197 9.651E-9 1.242E-6 -8.8471481,-7.0505216,15.8976697,1.4181656,8.2886443,6.7127248 C01 [X(C16H19N1O5S1)] -0.0265527 -1.9755659 2.1228183 -0.000000056 0.000000747 0.000000779 0.000000201 -0.000000564 -0.000000224 0.000000288 -0.000001204 -0.000000361 -0.000000787 0.000000181 0.000000006 -0.000000438 -0.000000665 -0.000000360 -0.000000276 0.000000952 -0.000000026 0.000000676 0.000001527 0.000000271 0.000000183 -0.000001962 -0.000000607 0.000000678 -0.000000728 0.000000028 -0.000001023 0.000000433 0.000000119 -0.000001521 -0.000000081 -0.000000019 -0.000001395 0.000001207 0.000000425 -0.000000216 0.000000519 0.000000160 -0.000001982 0.000000102 0.000000064 -0.000002370 0.000000858 0.000000298 -0.000002466 -0.000000433 -0.000000164 -0.000001871 -0.000000064 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AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;31;32;33;34;36;38;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;35;37;39;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0768,.4505,-1.4472;.3155,.3748,-1.0671;1.3312,.4907,-2.0975;-.3738,-.2549,-3.6125;.8902,.3505,-3.3744;-1.3519,.3429,-2.764;-2.017,.6423,-.6967;2.5014,.7585,-1.9476;.6653,.2509,.2937;-.7618,.0969,-5.0268;-.0297,-.3172,-5.7175;-1.7417,-.3211,-5.2501;-.7942,1.1793,-5.138;-.3076,-1.7527,-3.3743;-1.2815,-2.1924,-3.5833;.4309,-2.1886,-4.0451;-.0289,-1.9796,-2.3459;3.5521,1.6276,1.1232;2.6184,.5727,1.6704;1.9194,1.0205,2.3729;-.2279,.3376,1.2675;-.1346,-.3093,2.5752;1.9149,-.0679,.5873;2.6871,3.0871,.4813;-1.1569,.6028,.9454;4.1856,1.9796,1.9373;3.1777,-.2194,2.1669;4.1887,1.2145,.3441;-.0281,.4404,3.3601;.756,-.9375,2.5834;-1.3585,-1.155,2.8343;-2.0551,-1.033,4.0303;-1.7871,-2.0815,1.8861;-3.1641,-1.8322,4.2823;-1.731,-.3084,4.7678;-2.8955,-2.8765,2.1342;-1.2514,-2.1788,.9481;-3.5861,-2.754,3.3352;-3.7004,-1.7284,5.2166;-3.221,-3.5934,1.3917;-4.4518,-3.3739,3.5284;2.3806,2.5525,-.7074; Gaussian 16 GINC-C313-044 MDIXON21 Title Card Required ES64L-G16RevC.01 RM062X def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2398999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;31;32;33;34;36;38;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;35;37;39;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0768,.4505,-1.4472;.3155,.3748,-1.0671;1.3312,.4907,-2.0975;-.3738,-.2549,-3.6125;.8902,.3505,-3.3744;-1.3519,.3429,-2.764;-2.017,.6423,-.6967;2.5014,.7585,-1.9476;.6653,.2509,.2937;-.7618,.0969,-5.0268;-.0297,-.3172,-5.7175;-1.7417,-.3211,-5.2501;-.7942,1.1793,-5.138;-.3076,-1.7527,-3.3743;-1.2815,-2.1924,-3.5833;.4309,-2.1886,-4.0451;-.0289,-1.9796,-2.3459;3.5521,1.6276,1.1232;2.6184,.5727,1.6704;1.9194,1.0205,2.3729;-.2279,.3376,1.2675;-.1346,-.3093,2.5752;1.9149,-.0679,.5873;2.6871,3.0871,.4813;-1.1569,.6028,.9454;4.1856,1.9796,1.9373;3.1777,-.2194,2.1669;4.1887,1.2145,.3441;-.0281,.4404,3.3601;.756,-.9375,2.5834;-1.3585,-1.155,2.8343;-2.0551,-1.033,4.0303;-1.7871,-2.0815,1.8861;-3.1641,-1.8322,4.2823;-1.731,-.3084,4.7678;-2.8955,-2.8765,2.1342;-1.2514,-2.1788,.9481;-3.5861,-2.754,3.3352;-3.7004,-1.7284,5.2166;-3.221,-3.5934,1.3917;-4.4518,-3.3739,3.5284;2.3806,2.5525,-.7074; Title Card Required 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 4 4 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 24 31 31 32 32 33 33 34 34 36 36 38 2 6 7 3 9 5 8 5 6 10 14 21 23 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 30 31 42 32 33 34 35 36 37 38 39 38 40 41 1.4453 1.3495 1.2183 1.4515 1.4105 1.3582 1.2098 1.4215 1.4262 1.5082 1.5181 1.3242 1.3226 1.0884 1.0884 1.0886 1.0888 1.0888 1.0894 1.5114 1.814 1.0899 1.0876 1.0874 1.4417 1.0894 1.462 1.0184 1.0906 1.0899 1.5101 1.3389 1.3894 1.3933 1.3901 1.0835 1.3864 1.0845 1.3874 1.0822 1.3908 1.0822 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 21 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 30 9 18 22 22 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 21 23 23 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 30 31 30 31 31 19 42 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 116.6707 126.1366 117.1524 118.897 119.8197 121.2216 115.5941 127.3418 116.9636 109.3749 106.6452 110.8031 106.478 110.4937 112.8599 119.3458 118.2986 122.4395 118.0097 119.3301 109.4705 109.5347 109.5966 109.2213 109.4861 109.5175 109.2292 109.14 111.3881 109.0746 109.0269 108.9488 113.27 108.3036 110.846 106.3598 109.3445 108.5146 110.0943 109.853 110.8122 110.7743 109.5766 105.652 125.8575 113.566 117.1514 110.2315 108.2949 110.4572 108.1268 109.9164 109.7646 121.3737 95.8563 120.3196 120.3317 119.3397 120.3701 119.6491 119.9807 120.3626 119.7536 119.8836 120.0573 119.783 120.1586 120.0657 119.8396 120.0946 119.8036 120.1309 120.0653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 23 23 2 21 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 30 30 22 22 33 33 22 22 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 2 2 2 2 6 6 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 23 23 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 3 9 3 9 4 4 5 8 5 8 21 23 21 23 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 25 22 25 19 19 20 23 27 20 23 27 20 23 27 42 42 42 9 9 9 29 30 31 29 30 31 32 33 32 33 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 13.5542 -169.2668 -164.0614 13.1176 20.0713 -162.0928 -14.7992 161.418 168.0628 -15.72 -7.1166 167.4442 169.9953 -15.4439 -17.6682 165.7056 48.7204 163.4895 -73.3263 -49.8221 -164.6987 72.4101 61.9156 -178.352 -58.1791 178.6286 -61.639 58.5339 -59.9771 59.7552 179.9281 -178.8427 -59.6716 60.6647 59.7671 178.9383 -60.7254 -59.3237 59.8475 -179.8162 151.9157 -6.4474 -22.5759 179.061 138.2471 -47.0179 -50.8244 71.4269 -172.2067 66.8991 -170.8496 -54.4832 -174.1633 -51.9121 64.4543 -81.2517 159.8975 42.9094 -101.3688 20.4777 139.0623 113.7098 -4.3947 -124.6242 -88.6132 153.2823 33.0528 -130.2601 50.8401 -8.408 172.6921 110.3961 -68.5037 -178.5469 1.5871 0.3639 -179.5022 178.7478 -1.3992 -0.1628 179.6902 -0.3165 -179.9285 179.5491 -0.0629 -0.0861 179.9996 -179.939 0.1468 0.0646 -179.7431 179.6752 -0.1325 0.1356 179.9434 -179.9504 -0.1425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00098 0.00176 0.00215 0.00327 0.00343 0.00428 0.00625 0.00756 0.00848 0.01035 0.01126 0.01622 0.01668 0.01766 0.01818 0.02101 0.02439 0.02542 0.02573 0.02733 0.02893 0.02962 0.03207 0.04115 0.04265 0.04302 0.04367 0.04395 0.04500 0.04559 0.04649 0.04692 0.05200 0.05680 0.05862 0.06657 0.07074 0.08146 0.08871 0.09158 0.09977 0.10121 0.10475 0.10697 0.11317 0.11899 0.11910 0.12226 0.12444 0.12452 0.12642 0.12706 0.12856 0.13597 0.14156 0.14298 0.14640 0.15274 0.16674 0.17394 0.18316 0.18545 0.19031 0.19252 0.19531 0.19949 0.20229 0.20553 0.20856 0.21161 0.21721 0.22207 0.23991 0.24477 0.25676 0.27202 0.27547 0.27569 0.29338 0.29670 0.30576 0.30673 0.31606 0.31963 0.32931 0.33772 0.34145 0.34572 0.34654 0.34829 0.34891 0.35066 0.35101 0.35183 0.35395 0.35405 0.35492 0.35903 0.36124 0.36357 0.36428 0.36595 0.36634 0.36753 0.37648 0.40214 0.40738 0.42502 0.42839 0.43050 0.45111 0.48246 0.48269 0.51756 0.52365 0.63928 0.70301 0.77637 0.83361 0.85774 Angle between quadratic step and forces= 68.98 degrees. 1 2 0.00004491 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.73114 2.55021 2.30219 2.74287 2.66548 2.56661 2.28614 2.68634 2.69514 2.85012 2.86883 2.50243 2.49941 2.05678 2.05686 2.05709 2.05750 2.05744 2.05867 2.85604 3.42792 2.05964 2.05527 2.05496 2.72436 2.05861 2.76275 1.92457 2.06088 2.05961 2.85368 2.53023 2.62559 2.63287 2.62685 2.04747 2.61995 2.04950 2.62179 2.04513 2.62816 2.04514 2.04505 2.03629 2.20150 2.04470 2.07514 2.09125 2.11572 2.01750 2.22253 2.04140 1.90895 1.86131 1.93388 1.85839 1.92848 1.96978 2.08298 2.06470 2.13697 2.05966 2.08270 1.91062 1.91174 1.91282 1.90627 1.91089 1.91144 1.90641 1.90485 1.94409 1.90371 1.90288 1.90151 1.97693 1.89026 1.93463 1.85633 1.90842 1.89394 1.92151 1.91730 1.93404 1.93338 1.91247 1.84398 2.19663 1.98210 2.04468 1.92390 1.89010 1.92784 1.88717 1.91840 1.91575 2.11837 1.67301 2.09997 2.10018 2.08287 2.10085 2.08827 2.09406 2.10072 2.09009 2.09236 2.09540 2.09061 2.09716 2.09554 2.09160 2.09605 2.09097 2.09668 2.09553 0.23657 -2.95426 -2.86341 0.22895 0.35031 -2.82905 -0.25830 2.81727 2.93325 -0.27437 -0.12421 2.92245 2.96698 -0.26955 -0.30837 2.89211 0.85033 2.85343 -1.27978 -0.86956 -2.87454 1.26379 1.08063 -3.11283 -1.01542 3.11766 -1.07580 1.02161 -1.04680 1.04292 3.14034 -3.12139 -1.04147 1.05880 1.04313 3.12306 -1.05986 -1.03539 1.04454 -3.13838 2.65143 -0.11253 -0.39402 3.12520 2.41287 -0.82062 -0.88705 1.24663 -3.00557 1.16761 -2.98189 -0.95091 -3.03972 -0.90604 1.12494 -1.41811 2.79074 0.74891 -1.76922 0.35740 2.42709 1.98461 -0.07670 -2.17510 -1.54659 2.67528 0.57688 -2.27347 0.88733 -0.14675 3.01405 1.92678 -1.19562 -3.11623 0.02770 0.00635 -3.13290 3.11974 -0.02442 -0.00284 3.13619 -0.00552 -3.14034 3.13372 -0.00110 -0.00150 3.14159 -3.14053 0.00256 0.00113 -3.13711 3.13592 -0.00231 0.00237 3.14061 -3.14073 -0.00249 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.73114 2.55021 2.30219 2.74287 2.66548 2.56661 2.28614 2.68634 2.69514 2.85012 2.86883 2.50243 2.49941 2.05678 2.05686 2.05709 2.05750 2.05744 2.05867 2.85604 3.42792 2.05964 2.05527 2.05496 2.72436 2.05861 2.76275 1.92457 2.06088 2.05961 2.85368 2.53023 2.62559 2.63287 2.62685 2.04747 2.61995 2.04950 2.62179 2.04513 2.62816 2.04514 2.04505 2.03629 2.20150 2.04469 2.07514 2.09125 2.11572 2.01750 2.22254 2.04140 1.90895 1.86131 1.93388 1.85839 1.92848 1.96978 2.08298 2.06470 2.13697 2.05966 2.08270 1.91062 1.91174 1.91282 1.90627 1.91089 1.91144 1.90641 1.90485 1.94409 1.90371 1.90288 1.90151 1.97693 1.89025 1.93463 1.85633 1.90842 1.89394 1.92151 1.91730 1.93404 1.93337 1.91247 1.84398 2.19663 1.98210 2.04468 1.92390 1.89010 1.92784 1.88717 1.91840 1.91575 2.11837 1.67301 2.09998 2.10018 2.08287 2.10085 2.08827 2.09406 2.10072 2.09009 2.09236 2.09540 2.09061 2.09716 2.09554 2.09160 2.09605 2.09097 2.09668 2.09553 0.23656 -2.95427 -2.86341 0.22894 0.35031 -2.82905 -0.25829 2.81728 2.93326 -0.27436 -0.12419 2.92247 2.96699 -0.26953 -0.30837 2.89211 0.85033 2.85343 -1.27978 -0.86956 -2.87454 1.26379 1.08063 -3.11283 -1.01542 3.11766 -1.07580 1.02161 -1.04680 1.04293 3.14034 -3.12140 -1.04147 1.05880 1.04313 3.12306 -1.05986 -1.03539 1.04453 -3.13839 2.65144 -0.11253 -0.39401 3.12520 2.41286 -0.82062 -0.88705 1.24663 -3.00557 1.16761 -2.98189 -0.95091 -3.03972 -0.90604 1.12494 -1.41814 2.79071 0.74888 -1.76924 0.35738 2.42707 1.98463 -0.07668 -2.17508 -1.54656 2.67532 0.57692 -2.27345 0.88735 -0.14673 3.01407 1.92679 -1.19560 -3.11623 0.02771 0.00635 -3.13290 3.11973 -0.02442 -0.00284 3.13619 -0.00552 -3.14034 3.13372 -0.00110 -0.00150 3.14159 -3.14053 0.00256 0.00113 -3.13711 3.13592 -0.00231 0.00237 3.14061 -3.14073 -0.00249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000195 0.000045 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.188128e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 4 4 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 24 31 31 32 32 33 33 34 34 36 36 38 2 6 7 3 9 5 8 5 6 10 14 21 23 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 30 31 42 32 33 34 35 36 37 38 39 38 40 41 1.4453 1.3495 1.2183 1.4515 1.4105 1.3582 1.2098 1.4215 1.4262 1.5082 1.5181 1.3242 1.3226 1.0884 1.0884 1.0886 1.0888 1.0888 1.0894 1.5114 1.814 1.0899 1.0876 1.0874 1.4417 1.0894 1.462 1.0184 1.0906 1.0899 1.5101 1.3389 1.3894 1.3933 1.3901 1.0835 1.3864 1.0845 1.3874 1.0822 1.3908 1.0822 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 21 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 30 9 18 22 22 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 21 23 23 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 30 31 30 31 31 19 42 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 116.6707 126.1366 117.1524 118.897 119.8197 121.2216 115.5941 127.3418 116.9636 109.3749 106.6452 110.8031 106.478 110.4937 112.8599 119.3458 118.2986 122.4395 118.0097 119.3301 109.4705 109.5347 109.5966 109.2213 109.4861 109.5175 109.2292 109.14 111.3881 109.0746 109.0269 108.9488 113.27 108.3036 110.846 106.3598 109.3445 108.5146 110.0943 109.853 110.8122 110.7743 109.5766 105.652 125.8575 113.566 117.1514 110.2315 108.2949 110.4572 108.1268 109.9164 109.7646 121.3737 95.8563 120.3196 120.3317 119.3397 120.3701 119.6491 119.9807 120.3626 119.7536 119.8836 120.0573 119.783 120.1586 120.0657 119.8396 120.0946 119.8036 120.1309 120.0653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 23 23 2 21 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 30 30 22 22 33 33 22 22 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 2 2 2 2 6 6 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 23 23 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 3 9 3 9 4 4 5 8 5 8 21 23 21 23 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 25 22 25 19 19 20 23 27 20 23 27 20 23 27 42 42 42 9 9 9 29 30 31 29 30 31 32 33 32 33 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 13.5542 -169.2668 -164.0614 13.1176 20.0713 -162.0928 -14.7992 161.418 168.0628 -15.72 -7.1166 167.4442 169.9953 -15.4439 -17.6682 165.7056 48.7204 163.4895 -73.3263 -49.8221 -164.6987 72.4101 61.9156 -178.352 -58.1791 178.6286 -61.639 58.5339 -59.9771 59.7552 179.9281 -178.8427 -59.6716 60.6647 59.7671 178.9383 -60.7254 -59.3237 59.8475 -179.8162 151.9157 -6.4474 -22.5759 179.061 138.2471 -47.0179 -50.8244 71.4269 -172.2067 66.8991 -170.8496 -54.4832 -174.1633 -51.9121 64.4543 -81.2517 159.8975 42.9094 -101.3688 20.4777 139.0623 113.7098 -4.3947 -124.6242 -88.6132 153.2823 33.0528 -130.2601 50.8401 -8.408 172.6921 110.3961 -68.5037 -178.5469 1.5871 0.3639 -179.5022 178.7478 -1.3992 -0.1628 179.6902 -0.3165 -179.9285 179.5491 -0.0629 -0.0861 179.9996 -179.939 0.1468 0.0646 -179.7431 179.6752 -0.1325 0.1356 179.9434 -179.9504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVP (5D, 7F) 42 42 42 1.00e+00 60 F 0.000000 1.445258 0.000000 2.494578 1.451462 0.000000 2.383296 2.711166 2.399566 0.000000 2.755613 2.377953 1.358192 1.421549 0.000000 1.349513 2.379258 2.768624 1.426204 2.323799 0.000000 1.218266 2.376882 3.632620 3.465148 3.963317 2.192242 0.000000 3.626118 2.387569 1.209772 3.473515 2.190498 3.960747 4.689826 0.000000 2.470978 1.410509 2.493735 4.073537 3.676377 3.664348 2.886022 2.941422 0.000000 3.610768 4.113028 3.621671 1.508219 2.350277 2.351392 4.541284 4.535174 5.510739 0.000000 4.463353 4.714306 3.950899 2.133932 2.604282 3.302653 5.484487 4.666519 6.077916 1.088402 0.000000 3.936869 4.713098 4.476614 2.134774 3.300878 2.602541 4.662347 5.484108 6.070763 1.088442 1.774640 0.000000 3.772638 4.295446 3.773081 2.135648 2.575755 2.578080 4.637789 4.606205 5.700488 1.088564 1.777649 1.778025 0.000000 3.026490 3.199679 3.057638 1.518120 2.420415 2.419670 3.978481 4.028939 4.291350 2.521582 2.762021 2.761273 3.456071 0.000000 3.404387 3.933497 4.029037 2.139836 3.350583 2.665344 4.112129 5.068898 4.979099 2.755894 3.104569 2.547893 3.744749 1.088782 0.000000 3.998399 3.931029 3.432586 2.138676 2.666033 3.350862 5.021834 4.167966 4.983150 2.758603 2.551703 3.107977 3.746756 1.088751 1.773586 0.000000 2.794845 2.701304 2.830885 2.167426 2.707732 2.705415 3.680661 3.749367 3.524854 3.469356 3.759190 3.757465 4.284892 1.089400 1.773590 1.772701 0.000000 5.424021 4.104011 4.074094 6.432987 5.380137 6.388361 5.941253 3.359950 3.304092 7.666550 7.962935 8.511203 7.635102 6.822940 7.752962 7.142669 6.153889 0.000000 4.836207 3.582781 3.982547 6.127517 5.337257 5.956525 5.205267 3.624622 2.411055 7.516951 7.898494 8.228098 7.639903 6.278399 7.103275 6.713959 5.445428 1.511353 0.000000 4.888271 3.850035 4.539907 6.535233 5.877036 6.127658 5.006040 4.367314 2.547116 7.924445 8.428717 8.562249 7.987609 6.758733 7.486298 7.328344 5.921393 2.143832 1.087440 0.000000 2.846589 2.397283 3.711768 4.917942 4.774698 4.185263 2.674283 4.238225 1.324229 6.321475 7.018457 6.723374 6.485319 5.091375 5.571474 5.919418 4.297141 3.996686 2.884222 2.509782 0.000000 4.200638 3.733265 4.962152 6.192563 6.073234 5.514970 3.892891 5.342667 2.481752 7.638689 8.293459 7.988635 7.883217 6.124596 6.541366 6.905137 5.197948 4.410408 3.029067 2.455206 1.461985 0.000000 3.654922 2.343313 2.803708 4.786520 4.113406 4.698112 4.196823 2.729858 1.322630 6.221722 6.602607 6.892687 6.455516 4.844838 5.667845 5.306482 4.004528 2.417131 1.441670 2.091183 2.284472 2.865449 0.000000 4.983727 3.921525 3.902528 6.107078 5.058106 5.863124 5.430743 3.369930 3.488037 7.153666 7.576017 8.004857 6.880077 6.874444 7.755254 7.308346 6.406291 1.813975 2.782242 2.904842 4.083466 4.886874 3.249845 0.000000 2.398813 2.504052 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2.147887 4.281255 1.082195 2.474338 2.475597 0.000000 4.113333 3.022634 2.698963 4.889507 3.766046 4.800416 4.794611 2.184256 3.039983 5.878923 6.256709 6.773943 5.620981 5.733577 6.648010 6.117151 5.387924 2.361972 3.103207 3.470971 3.950970 5.029073 2.959617 1.338941 4.364314 3.252789 4.071825 2.482943 5.177581 5.064484 6.345873 7.414616 6.750546 8.652588 7.420769 8.086166 6.190070 8.950011 9.507822 8.576541 9.987332 0.000000 0.2922417 0.1777191 0.1223697 1 -1450.23571971 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.62D-14 1.00D-09 XBig12= 1.48D+02 5.08D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.62D-14 1.00D-09 XBig12= 1.43D+01 4.77D-01. 126 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 2.86D-01 5.31D-02. 126 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 3.63D-03 6.39D-03. 126 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 3.46D-05 5.14D-04. 126 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 2.53D-07 3.18D-05. 112 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 1.36D-09 2.02D-06. 24 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 6.11D-12 1.93D-07. 3 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 3.18D-14 1.64D-08. 3 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 2.27D-14 1.40D-08. 3 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 1.67D-14 1.15D-08. 3 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 1.06D-14 1.19D-08. 3 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 1.00D-14 6.43D-09. 3 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 9.84D-15 7.03D-09. 3 vectors produced by pass 14 Test12= 6.62D-14 1.00D-09 XBig12= 7.45D-15 7.24D-09. 3 vectors produced by pass 15 Test12= 6.62D-14 1.00D-09 XBig12= 5.53D-15 6.34D-09. 3 vectors produced by pass 16 Test12= 6.62D-14 1.00D-09 XBig12= 5.38D-15 5.69D-09. 3 vectors produced by pass 17 Test12= 6.62D-14 1.00D-09 XBig12= 9.02D-15 8.01D-09. 3 vectors produced by pass 18 Test12= 6.62D-14 1.00D-09 XBig12= 5.03D-15 5.99D-09. 3 vectors produced by pass 19 Test12= 6.62D-14 1.00D-09 XBig12= 6.10D-15 5.43D-09. 3 vectors produced by pass 20 Test12= 6.62D-14 1.00D-09 XBig12= 3.47D-15 3.67D-09. 3 vectors produced by pass 21 Test12= 6.62D-14 1.00D-09 XBig12= 3.26D-15 4.38D-09. 3 vectors produced by pass 22 Test12= 6.62D-14 1.00D-09 XBig12= 6.40D-15 4.96D-09. 3 vectors produced by pass 23 Test12= 6.62D-14 1.00D-09 XBig12= 1.91D-15 3.07D-09. 3 vectors produced by pass 24 Test12= 6.62D-14 1.00D-09 XBig12= 2.57D-15 3.09D-09. 3 vectors produced by pass 25 Test12= 6.62D-14 1.00D-09 XBig12= 3.93D-15 3.45D-09. 3 vectors produced by pass 26 Test12= 6.62D-14 1.00D-09 XBig12= 2.59D-15 3.69D-09. 3 vectors produced by pass 27 Test12= 6.62D-14 1.00D-09 XBig12= 2.06D-15 2.77D-09. 2 vectors produced by pass 28 Test12= 6.62D-14 1.00D-09 XBig12= 2.40D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.58D-15 Solved reduced A of dimension 954 with 129 vectors. Isotropic polarizability for W= 0.000000 302.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.66310 1.66619 1.67293 1.67887 1.68229 1.68847 1.69778 1.70275 1.70828 1.71664 1.72567 1.73088 1.73271 1.73895 1.74534 1.74628 1.74847 1.75817 1.76084 1.76670 1.78076 1.79175 1.79486 1.80201 1.80629 1.82407 1.84053 1.84130 1.85640 1.87239 1.88079 1.88917 1.89438 1.90448 1.90999 1.91692 1.93504 1.94165 1.95532 1.95872 1.96563 1.97067 1.97529 1.98164 1.98696 1.99785 2.00800 2.01012 2.02311 2.02622 2.03120 2.03563 2.04678 2.05492 2.06983 2.07430 2.08381 2.09694 2.09735 2.10723 2.11964 2.12576 2.13039 2.14064 2.14487 2.15314 2.15875 2.16470 2.17287 2.17839 2.18673 2.20003 2.21146 2.21483 2.22482 2.22866 2.23920 2.25006 2.25828 2.26095 2.26943 2.27667 2.28197 2.29151 2.30529 2.31302 2.32011 2.33302 2.33560 2.34562 2.35383 2.35942 2.36700 2.37994 2.38040 2.39276 2.40068 2.40477 2.41248 2.41507 2.42979 2.44224 2.45091 2.45835 2.46814 2.47667 2.48150 2.48655 2.49369 2.49742 2.51259 2.51637 2.52221 2.53388 2.54082 2.54716 2.55771 2.56574 2.57410 2.57837 2.58890 2.60393 2.60989 2.61457 2.62579 2.62862 2.63400 2.63822 2.64113 2.64424 2.65680 2.66655 2.67256 2.67641 2.68454 2.68804 2.69347 2.69881 2.70439 2.71185 2.71294 2.71788 2.73351 2.74307 2.74896 2.75954 2.76635 2.77167 2.78135 2.78552 2.78654 2.79012 2.80175 2.80770 2.81537 2.82089 2.83593 2.83992 2.84232 2.84976 2.85611 2.86028 2.86875 2.87198 2.87854 2.89076 2.89710 2.90421 2.91808 2.92336 2.92698 2.93797 2.95275 2.95750 2.97399 2.97690 2.98478 2.99717 3.00194 3.01889 3.02356 3.02872 3.03622 3.04318 3.05182 3.05935 3.06768 3.07325 3.08344 3.08936 3.09691 3.11020 3.11885 3.13045 3.13414 3.13978 3.14132 3.14467 3.14948 3.15734 3.16066 3.16616 3.17245 3.17261 3.18283 3.18476 3.19588 3.20341 3.20564 3.21436 3.22504 3.22911 3.23144 3.24052 3.24961 3.25637 3.26647 3.26944 3.27001 3.27619 3.28062 3.29285 3.29831 3.30196 3.30856 3.30968 3.31856 3.32278 3.33092 3.33727 3.34405 3.34831 3.35214 3.35800 3.36513 3.36985 3.37756 3.38302 3.38749 3.39734 3.40077 3.40627 3.41055 3.41762 3.42378 3.43509 3.44778 3.45193 3.46180 3.46363 3.46707 3.47416 3.48641 3.48679 3.49686 3.49946 3.50813 3.51200 3.52876 3.53485 3.54138 3.54746 3.55729 3.56068 3.56590 3.58277 3.59419 3.60062 3.61197 3.62261 3.62632 3.63409 3.65497 3.66180 3.68300 3.68575 3.70943 3.72443 3.74007 3.74326 3.76507 3.76897 3.78108 3.78775 3.78893 3.79587 3.81557 3.83139 3.83501 3.85454 3.86804 3.88274 3.89055 3.91348 3.93080 3.93332 3.93677 3.95834 3.96345 3.97151 3.98769 4.00032 4.01829 4.02118 4.02981 4.04449 4.05823 4.06166 4.06989 4.09557 4.10428 4.10980 4.11699 4.12268 4.14680 4.16197 4.16586 4.17320 4.18345 4.18936 4.20065 4.21003 4.21352 4.23612 4.25127 4.28407 4.29347 4.30502 4.31504 4.32987 4.34535 4.35771 4.35897 4.39360 4.39786 4.41782 4.43087 4.45250 4.45869 4.48053 4.49090 4.51138 4.51874 4.52982 4.54388 4.55338 4.59671 4.60852 4.62769 4.64402 4.65347 4.66277 4.68138 4.68646 4.74747 4.75788 4.79719 4.80448 4.83812 4.84233 4.84381 4.86021 4.87701 4.90072 4.91287 4.92091 4.97608 4.99445 5.02156 5.06640 5.07604 5.15291 5.17745 5.17975 5.19304 5.21214 5.21317 5.22375 5.26308 5.26996 5.28516 5.31157 5.31969 5.33489 5.34878 5.36712 5.38746 5.42821 5.43447 5.45267 5.49143 5.50883 5.57414 5.57983 5.60504 5.61978 5.65523 5.69660 5.71845 5.80834 5.85181 5.86414 5.86792 5.90574 5.93813 5.95879 5.99924 6.04230 6.07783 6.12237 6.18439 6.23047 6.24628 6.25918 6.31166 6.35559 6.38477 6.39728 6.42807 6.55942 6.58396 6.62448 6.65171 6.71945 6.72894 6.74548 6.77613 6.78727 6.81701 6.83822 6.85806 6.89051 6.97640 6.98163 7.02862 7.08249 7.10040 7.10479 7.16886 7.23664 7.30406 7.31758 7.36869 7.40114 7.47491 9.01393 9.09706 9.37115 19.42094 22.10341 22.43588 22.49063 22.55806 22.60287 22.65874 22.72120 22.76877 22.81666 22.84834 22.92301 23.00465 23.32475 23.35064 23.37340 23.76756 32.74238 44.11291 44.15059 44.43156 44.55836 44.58735 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 34 35 36 37 38 39 40 41 42 C C C C O O O O C C H H H C H H H C C H N C O S H H H H H H C C C C H C H C H H H H 0.403498 -0.285680 0.350083 0.209426 -0.253279 -0.251321 -0.450282 -0.401154 0.307281 -0.399046 0.162454 0.162282 0.160627 -0.433565 0.173804 0.174284 0.173898 -0.289354 -0.120030 0.184627 -0.305214 -0.241870 -0.262454 -0.245071 0.310847 0.182855 0.176790 0.189794 0.182513 0.219931 0.093086 -0.205741 -0.218391 -0.160482 0.167863 -0.160337 0.186477 -0.170802 0.166672 0.166991 0.167403 0.180588 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 19 21 22 23 24 31 32 33 34 36 38 C C C C O O O O C C C C C N C O S C C C C C C 0.403498 -0.285680 0.350083 0.209426 -0.253279 -0.251321 -0.450282 -0.401154 0.307281 0.086317 0.088421 0.083294 0.241387 0.005633 0.160574 -0.262454 -0.064483 0.093086 -0.037879 -0.031914 0.006190 0.006654 -0.003399 0.00000 310.530 37.881 251.303 -14.345 6.215 346.297 288.850 21.846 238.203 -12.778 11.889 303.638 -2.5247 -0.0024 -0.0019 -0.0015 6.9790 8.4027 18.2928 24.1381 31.9154 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 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0919 24.0892 31.7941 33.4186 56.5830 69.7032 90.0764 103.7285 131.2750 147.6391 155.3170 179.1672 213.5723 215.2311 237.7397 260.8314 275.0423 286.9536 288.0983 302.7970 333.8552 359.0019 367.5610 379.7860 393.2242 415.5480 423.6458 452.8560 466.2412 507.0318 522.5080 527.0573 591.6147 603.0521 631.8347 660.3505 663.2185 688.9687 723.0762 730.1219 745.5665 762.0139 773.8970 779.7124 808.5898 836.1221 860.4487 880.1804 905.0114 922.8094 950.3149 954.7698 970.0253 989.0029 990.4747 1013.0372 1018.7069 1022.7842 1023.1271 1037.2044 1047.9078 1062.4498 1074.4263 1083.4610 1112.0483 1117.5354 1173.2543 1176.5230 1203.9375 1206.7167 1234.7939 1242.5427 1249.5236 1268.6052 1285.8118 1291.3153 1313.1231 1328.5682 1341.5723 1351.5303 1360.9544 1389.5920 1413.0463 1420.0654 1422.5198 1436.8765 1441.6530 1470.9941 1473.4217 1474.3720 1488.8829 1495.5349 1496.3857 1501.3882 1530.9746 1543.9472 1625.2397 1659.2704 1677.2454 1724.3110 1785.6838 2729.8195 3083.5894 3088.6797 3089.1227 3103.7615 3109.3567 3140.9471 3163.8005 3165.9356 3169.7769 3175.1830 3177.3290 3178.4554 3188.5550 3198.3077 3208.4129 3217.3704 3227.4452 3446.7735 4.8676 4.5347 5.3278 6.7037 5.5573 4.4742 5.2860 4.6556 7.0395 5.6528 6.9428 4.3894 1.2091 2.8210 2.6236 1.3476 4.3666 3.3858 3.4702 2.5971 4.2731 1.1091 3.3065 3.7474 3.6580 2.8729 3.4448 5.0884 2.8418 3.9682 7.7918 5.5402 5.1105 5.3656 6.2835 4.6707 4.7428 4.3024 1.7988 3.2369 2.4219 1.9564 2.1404 1.8720 3.8870 7.3548 3.2308 1.2583 2.9640 2.7979 1.3747 1.4718 2.8544 2.0904 1.7471 1.3786 3.1578 1.3587 3.2428 1.3271 2.6900 2.1601 5.8366 3.3555 2.7954 1.5288 1.1917 4.0808 1.1608 3.0794 1.2056 2.5545 3.1641 1.3450 1.3449 2.6548 2.8661 3.1392 1.5557 2.3761 1.4801 1.5937 1.4182 1.4360 1.3121 1.4441 1.7602 1.0417 1.2331 1.1436 1.0866 1.3824 1.0712 1.5129 2.3766 2.3558 2.6001 5.8486 5.9880 10.6568 12.6208 1.0375 1.0347 1.0350 1.0602 1.0601 1.0598 1.1051 1.1063 1.1036 1.1040 1.1045 1.1037 1.1064 1.0892 1.0881 1.0898 1.0942 1.0985 1.0789 0.0009 0.0016 0.0032 0.0044 0.0105 0.0128 0.0253 0.0295 0.0715 0.0726 0.0987 0.0830 0.0325 0.0770 0.0874 0.0540 0.1946 0.1643 0.1697 0.1403 0.2806 0.0842 0.2632 0.3185 0.3333 0.2923 0.3643 0.6148 0.3640 0.6011 1.2534 0.9068 1.0539 1.1497 1.4780 1.2000 1.2291 1.2033 0.5541 1.0167 0.7932 0.6693 0.7553 0.6705 1.4973 3.0294 1.4093 0.5743 1.4303 1.4038 0.7315 0.7905 1.5824 1.2047 1.0098 0.8336 1.9308 0.8374 2.0000 0.8412 1.7404 1.4366 3.9697 2.3208 2.0367 1.1249 0.9665 3.3281 0.9913 2.6420 1.0830 2.3237 2.9107 1.2754 1.3101 2.6082 2.9117 3.2646 1.6497 2.5572 1.6152 1.8131 1.6684 1.7062 1.5644 1.7567 2.1555 1.3280 1.5772 1.4647 1.4192 1.8217 1.4133 2.0093 3.2820 3.3086 4.0464 9.4872 9.9248 18.6684 23.7107 4.5551 5.7968 5.8178 5.9607 6.0168 6.0371 6.4236 6.5247 6.5172 6.5354 6.5610 6.5649 6.5858 6.5243 6.5580 6.6096 6.6736 6.7417 7.5519 0.4213 0.7450 0.8672 2.2482 2.7493 6.0157 2.5901 2.3571 1.2800 1.0524 7.9509 4.6128 3.1463 9.7492 5.5911 1.6687 6.0139 3.7705 1.8759 1.5198 6.0741 29.0108 7.2213 12.3384 1.2802 0.5378 31.4743 9.7980 23.9107 24.5627 12.1288 10.7048 9.7121 8.8399 0.3381 11.2891 11.3901 9.0127 78.2532 5.9515 58.6003 10.7501 55.9566 50.7978 18.0171 77.4740 91.9099 2.4503 14.5225 7.5787 4.6275 1.7418 65.5001 25.6563 4.8340 0.1231 8.8679 0.1655 9.4136 0.9627 41.2381 13.2321 167.5767 39.0034 29.1276 24.3019 44.2900 808.0371 8.9162 97.1094 3.2825 3.1963 329.6055 16.3822 39.5881 62.6862 204.5813 71.8321 151.7760 68.8187 69.9636 329.9054 57.5576 176.7573 118.4142 376.3730 530.5075 0.2844 113.6767 94.1442 14.0818 4.8860 2.5885 12.0885 245.9999 12.7645 1043.8094 24.4526 4.0928 1843.3009 408.9351 71.1636 6.1334 6.7919 29.5050 2.3642 38.7476 4.9316 0.5604 17.0908 2.1337 13.8298 14.2367 7.3276 7.2937 4.0957 2.9064 20.1471 11.4887 287.6352 -0.03 0.03 0.05 -0.02 0.03 0.03 -0.03 -0.01 0.02 -0.06 -0.03 0.06 -0.05 -0.04 0.03 -0.04 0.01 0.05 -0.02 0.06 0.05 -0.03 -0.03 -0.00 -0.01 0.05 0.03 -0.07 -0.06 0.05 -0.09 -0.08 0.05 -0.08 -0.05 0.07 -0.06 -0.06 0.02 -0.08 -0.02 0.09 -0.09 -0.01 0.11 -0.09 -0.05 0.09 -0.07 -0.00 0.09 0.05 -0.02 0.03 -0.01 0.04 0.03 -0.01 0.09 0.00 -0.00 0.07 0.04 -0.01 0.06 0.03 -0.01 0.05 0.03 0.13 -0.00 -0.05 -0.00 0.07 0.04 0.04 -0.01 0.04 -0.06 0.03 0.07 0.06 -0.07 0.07 -0.06 0.06 0.04 0.01 0.09 0.05 0.01 0.01 -0.02 -0.13 0.06 -0.11 0.17 -0.09 -0.00 -0.12 0.02 -0.18 -0.26 0.14 -0.13 0.19 -0.13 -0.07 0.28 -0.12 0.07 0.04 -0.07 -0.16 -0.23 0.06 -0.25 0.31 -0.20 -0.05 0.05 -0.10 -0.21 0.12 -0.04 -0.03 -0.02 0.02 -0.01 -0.02 0.03 0.00 -0.02 0.00 0.00 -0.01 -0.05 0.02 -0.01 -0.04 0.01 -0.01 -0.02 -0.01 -0.03 0.04 -0.02 -0.02 -0.00 -0.00 -0.03 0.06 0.01 -0.00 -0.10 0.01 0.00 -0.12 0.02 -0.00 -0.11 0.01 -0.00 -0.10 -0.03 -0.01 -0.04 0.07 -0.00 -0.05 0.08 -0.00 -0.06 0.09 -0.01 -0.01 0.08 0.03 -0.00 0.08 -0.07 0.07 0.06 -0.10 0.14 -0.01 -0.04 0.06 -0.00 -0.05 0.05 -0.01 -0.03 0.09 0.02 0.15 0.02 -0.04 -0.04 0.05 -0.01 -0.01 0.00 0.11 -0.15 0.06 0.12 0.07 -0.07 0.15 -0.08 0.04 0.00 -0.04 0.07 0.00 -0.03 0.01 -0.03 0.08 -0.16 0.06 -0.12 0.13 -0.11 0.11 -0.20 0.06 0.14 -0.25 0.12 -0.09 0.09 -0.11 -0.21 0.26 -0.17 0.03 -0.08 -0.02 0.20 -0.33 0.13 -0.15 0.19 -0.17 0.06 -0.11 -0.02 0.16 -0.04 -0.02 -0.03 -0.06 -0.06 -0.03 -0.02 -0.03 -0.02 0.02 -0.01 0.02 0.06 -0.08 0.00 0.08 -0.03 -0.01 -0.02 -0.06 -0.05 -0.12 -0.06 -0.02 0.01 0.01 -0.06 -0.01 -0.02 0.04 0.12 -0.07 0.06 0.18 -0.08 0.05 0.11 -0.11 0.01 0.13 -0.01 0.06 0.05 -0.15 0.08 0.03 -0.19 0.09 0.10 -0.16 0.05 0.01 -0.16 0.01 -0.04 0.09 -0.11 0.06 0.05 -0.16 0.14 -0.05 -0.08 -0.05 -0.04 -0.06 0.01 -0.01 -0.05 0.06 0.01 0.18 0.00 -0.04 -0.09 -0.10 -0.06 -0.04 -0.05 0.14 -0.22 0.04 0.15 0.06 -0.12 0.17 -0.08 0.05 -0.05 -0.05 0.03 0.01 -0.04 -0.01 0.04 -0.05 0.06 0.03 0.00 -0.10 0.11 -0.02 0.04 0.09 -0.08 0.13 -0.03 0.03 -0.12 0.17 0.01 -0.15 0.12 0.02 -0.06 0.16 -0.02 0.09 0.08 0.07 -0.20 0.23 0.05 -0.08 0.21 0.18 -0.05 -0.02 -0.04 -0.11 0.03 -0.02 0.02 -0.01 -0.06 0.13 -0.04 -0.02 -0.06 0.02 -0.08 0.09 -0.02 -0.06 -0.16 0.04 -0.04 -0.19 0.05 -0.09 0.25 -0.07 0.03 0.01 -0.02 -0.10 -0.12 0.02 -0.07 -0.05 0.01 -0.06 -0.24 0.06 -0.23 -0.13 0.01 0.16 -0.05 0.03 0.21 -0.17 0.06 0.20 0.03 0.02 0.21 -0.01 0.03 0.07 -0.03 0.06 0.04 -0.04 -0.02 0.04 -0.06 -0.01 0.05 -0.03 0.00 0.08 -0.10 -0.03 0.05 0.05 -0.08 0.10 0.02 0.12 0.04 -0.06 0.03 0.06 -0.08 0.09 0.02 -0.08 -0.06 0.08 0.00 0.05 0.15 -0.15 0.00 0.04 -0.15 -0.10 0.03 -0.03 -0.03 0.02 0.03 -0.04 -0.02 -0.01 -0.03 -0.05 0.11 -0.06 0.05 0.01 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