Gaussian 16 GINC-C312-151 MDIXON21 Title Card Required ES64L-G16RevC.01 25-Dec-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 45 45 (5D, 7F) def2TZVP RM062X def2TZVP FOpt # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitrile) nosymm def2tzvp m062x 330.25059999999985 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;29;32;35;36;37;38;40;42;21;5;6;7;8;22;23;11;12;13;15;16;17;20;24;25;26;27;28;30;31;33;34;39;41;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0O0S0H0H0H0H0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7678,1.9266,-1.6939;.2875,.7121,-1.0541;-.0167,-.4149,-1.9162;-.4616,1.1971,-3.6158;-.1997,-.1471,-3.2259;.5078,2.0481,-3.0145;1.4391,2.8035,-1.1918;-.0914,-1.5803,-1.5742;.1914,.5605,.3505;-.2294,1.2648,-5.1045;-.9486,.6261,-5.6147;-.3552,2.2901,-5.4448;.7797,.9267,-5.332;-1.8657,1.6136,-3.2195;-2.052,2.6223,-3.5849;-2.582,.9334,-3.6753;-1.9971,1.6,-2.1384;.9292,1.6533,2.8896;3.3155,1.825,1.9312;4.3221,1.5524,2.2498;.0779,-.6377,.8952;3.2468,1.5453,.5462;.0495,2.0042,1.3314;.1698,-1.4062,.2304;.2935,1.0842,3.5623;3.1923,2.8978,2.1194;1.0155,2.6597,3.3041;2.568,2.0927,.12;2.3122,1.0311,2.7629;2.2537,.0191,2.3557;2.696,.9402,3.7826;-.469,-.9768,2.2046;.3286,-1.0407,2.9468;-1.1535,-.1801,2.5018;-1.2002,-2.2943,2.1365;-.8778,-3.3228,3.0136;-2.2177,-2.4861,1.2038;-1.566,-4.5294,2.9651;-.0835,-3.1814,3.7365;-2.9011,-3.6908,1.1508;-2.4704,-1.6885,.5148;-2.5771,-4.7156,2.0335;-1.3062,-5.3244,3.6515;-3.6902,-3.83,.4229;-3.1107,-5.6558,1.9917; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-2913124.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 R44 R45 R46 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 19 21 21 22 29 29 32 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 21 23 11 12 13 15 16 17 23 25 27 29 20 22 26 29 24 32 28 30 31 33 34 35 36 37 38 39 40 41 42 43 42 44 45 1.4544 1.3513 1.2132 1.4511 1.416 1.3493 1.2168 1.4239 1.4233 1.5082 1.5173 1.3211 1.7511 1.0887 1.0876 1.0883 1.0889 1.0878 1.0891 1.8234 1.0865 1.0919 1.5218 1.0905 1.4147 1.0961 1.5259 1.0203 1.459 0.9706 1.0924 1.0934 1.0914 1.0916 1.5083 1.3896 1.3936 1.3899 1.0833 1.3861 1.0839 1.3874 1.0819 1.3908 1.0825 1.0819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 23 23 23 25 25 27 20 20 20 22 22 26 9 9 24 19 9 18 18 18 19 19 30 21 21 21 33 33 34 32 32 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 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 23 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 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 25 27 29 27 29 29 22 26 29 26 29 29 24 32 32 28 18 19 30 31 30 31 31 33 34 35 34 35 35 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 116.1987 127.1772 116.4808 117.1539 123.2436 119.4697 116.8072 126.1358 117.0333 108.8714 106.5177 110.9707 106.5775 110.8444 112.8317 118.5604 119.3491 120.7914 118.2222 120.6506 109.543 109.4728 109.5818 109.2614 109.4108 109.5572 108.9622 109.1603 111.5606 109.0257 108.9086 109.1859 110.3404 100.6693 116.4833 107.0971 111.6638 109.6733 106.3469 107.3521 108.5186 110.8658 113.501 109.9845 113.9987 127.8156 116.3237 110.6293 106.3168 115.48 111.1677 105.9847 108.3029 108.7078 106.8235 110.4841 108.0362 110.1371 108.4131 109.5058 110.235 120.3663 120.2869 119.342 120.3729 119.6503 119.9766 120.3415 119.6375 120.0204 120.0507 119.7939 120.1543 120.088 119.7975 120.114 119.8039 120.1339 120.062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D98 D99 D100 D101 D102 D103 D104 D105 D106 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 25 27 29 23 23 23 25 25 25 27 27 27 20 26 29 20 20 20 22 22 22 26 26 26 9 9 9 24 24 24 21 21 33 33 34 34 32 32 37 37 32 32 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 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 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 32 32 32 32 32 32 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 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 23 23 23 29 29 29 29 29 29 29 29 29 22 22 22 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 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 24 32 24 32 18 18 9 9 9 19 30 31 19 30 31 19 30 31 28 28 28 18 30 31 18 30 31 18 30 31 33 34 35 33 34 35 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 19.5093 -164.7102 -155.9573 19.8232 15.1906 -168.844 -18.3358 159.8329 165.7174 -16.1139 -162.8626 23.7487 12.8248 -160.5639 -17.5384 164.122 49.6194 164.1932 -72.6386 -48.5134 -163.0483 73.8209 63.7952 -176.4169 -56.2426 179.9168 -60.2953 59.879 -58.2023 61.5856 -178.2402 -176.6259 -57.6595 63.096 62.2709 -178.7627 -58.0073 -57.1715 61.7948 -177.4497 6.2956 -157.4383 179.5235 15.7896 -146.1931 40.4085 -81.3542 165.7598 47.2959 56.9627 -66.9257 177.3671 -175.0299 61.0817 -54.6255 -56.4775 179.634 63.9268 -155.2705 -38.884 85.4894 155.7017 -78.9217 36.7913 -86.3083 39.0684 154.7813 38.5407 163.9173 -80.3698 -94.3482 24.0928 144.5455 102.24 -139.319 -18.8663 126.1208 -54.6838 4.4312 -176.3733 -114.7595 64.4359 178.9686 -1.1839 -0.2344 179.6132 -179.2314 1.0397 -0.0277 -179.7566 0.3113 179.913 -179.5357 0.066 0.2133 179.9798 179.9411 -0.2923 -0.1243 179.7331 -179.7246 0.1328 -0.1369 -179.9943 -179.9027 0.2399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 45 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00212 0.00217 0.00317 0.00327 0.00392 0.00620 0.00848 0.00944 0.00990 0.01190 0.01682 0.01741 0.01775 0.01822 0.01993 0.02111 0.02464 0.02579 0.02608 0.02749 0.02906 0.02963 0.03381 0.03719 0.04087 0.04250 0.04302 0.04318 0.04363 0.04567 0.04590 0.04684 0.04794 0.05233 0.05434 0.05734 0.05788 0.06649 0.07099 0.07348 0.08205 0.08711 0.08990 0.10059 0.10308 0.10720 0.10786 0.11294 0.11542 0.11803 0.11856 0.12214 0.12467 0.12634 0.12777 0.12873 0.13402 0.14172 0.14391 0.14677 0.15165 0.15778 0.16990 0.17594 0.17902 0.18294 0.18380 0.18991 0.19088 0.19332 0.19614 0.19869 0.20980 0.21175 0.21629 0.22183 0.23657 0.24195 0.24750 0.26358 0.27458 0.28023 0.28864 0.29360 0.29842 0.30501 0.31463 0.31678 0.32535 0.32817 0.33521 0.33722 0.33813 0.33898 0.34127 0.34388 0.34838 0.34960 0.35008 0.35095 0.35154 0.35207 0.35495 0.35593 0.36082 0.36268 0.36438 0.36523 0.36707 0.37046 0.37559 0.38273 0.40675 0.41483 0.42381 0.42563 0.42933 0.48231 0.48285 0.48714 0.48903 0.52433 0.58393 0.72475 0.80986 0.84361 0.85263 1.16024 -6.41996329e-08 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 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.74837 2.55321 2.29355 2.74174 2.67522 2.54964 2.30107 2.69152 2.68989 2.85001 2.86815 2.49712 3.30932 2.05682 2.05668 2.05698 2.05742 2.05740 2.05795 3.44595 2.05299 2.06339 2.87537 2.06092 2.67322 2.07064 2.88336 1.92821 2.75694 1.83436 2.06438 2.06624 2.06271 2.06239 2.85026 2.62535 2.63328 2.62683 2.04732 2.61972 2.04899 2.62177 2.04505 2.62814 2.04508 2.04504 2.02774 2.22015 2.03286 2.04407 2.15109 2.08577 2.04021 2.20096 2.04154 1.90015 1.85923 1.93545 1.85994 1.93584 1.96946 2.06730 2.08346 2.10803 2.06500 2.10447 1.91070 1.91100 1.91305 1.90622 1.91157 1.91125 1.90365 1.90442 1.94672 1.90330 1.90182 1.90349 1.92658 1.75707 2.03178 1.86932 1.94898 1.91446 1.85535 1.87393 1.89400 1.93481 1.98100 1.92016 1.98901 2.23088 2.02952 1.93125 1.85405 2.01528 1.93967 1.85019 1.89077 1.89687 1.86474 1.92823 1.88597 1.92086 1.89247 1.91425 1.92169 2.10301 2.09675 2.08333 2.10064 2.08813 2.09442 2.10047 2.08813 2.09457 2.09512 2.09084 2.09721 2.09524 2.09186 2.09608 2.09155 2.09639 2.09524 0.34198 -2.87231 -2.72145 0.34745 0.26358 -2.94755 -0.32006 2.78708 2.89138 -0.28467 -2.84977 0.40558 0.21748 -2.81036 -0.30728 2.86555 0.86710 2.86663 -1.26738 -0.84702 -2.84610 1.28722 1.08378 -3.11015 -1.01329 3.11045 -1.08348 1.01338 -1.04399 1.04526 -3.14106 -3.12226 -1.04471 1.05940 1.04737 3.12491 -1.05415 -1.03803 1.03951 -3.13956 0.11195 -2.74024 3.13721 0.28503 -2.54935 0.70576 -1.41556 2.89694 0.82956 0.99319 -1.16914 3.09425 -3.05577 1.06509 -0.95470 -0.98625 3.13460 1.11481 -2.71147 -0.68032 1.49106 2.71961 -1.37583 0.64417 -1.50518 0.68256 2.70256 0.67411 2.86185 -1.40134 -1.67293 0.39481 2.49375 1.76379 -2.45165 -0.35271 2.19241 -0.96365 0.06756 -3.08849 -2.01356 1.11357 3.12234 -0.02055 -0.00489 3.13540 -3.12671 0.01816 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0.00001 -0.00000 2.74838 2.55321 2.29355 2.74174 2.67523 2.54964 2.30107 2.69152 2.68989 2.85001 2.86816 2.49712 3.30932 2.05682 2.05669 2.05698 2.05742 2.05740 2.05794 3.44595 2.05299 2.06339 2.87536 2.06092 2.67322 2.07064 2.88335 1.92821 2.75695 1.83436 2.06437 2.06624 2.06271 2.06239 2.85026 2.62535 2.63328 2.62683 2.04732 2.61972 2.04899 2.62177 2.04505 2.62815 2.04508 2.04504 2.02774 2.22015 2.03286 2.04407 2.15109 2.08577 2.04021 2.20096 2.04153 1.90015 1.85924 1.93544 1.85993 1.93585 1.96945 2.06729 2.08347 2.10803 2.06502 2.10446 1.91070 1.91098 1.91306 1.90621 1.91158 1.91125 1.90366 1.90442 1.94672 1.90329 1.90183 1.90349 1.92659 1.75707 2.03178 1.86932 1.94897 1.91446 1.85535 1.87393 1.89400 1.93481 1.98100 1.92017 1.98901 2.23088 2.02952 1.93125 1.85404 2.01529 1.93967 1.85019 1.89077 1.89688 1.86474 1.92823 1.88597 1.92086 1.89248 1.91425 1.92168 2.10302 2.09675 2.08333 2.10064 2.08813 2.09442 2.10047 2.08813 2.09457 2.09512 2.09084 2.09721 2.09524 2.09186 2.09608 2.09155 2.09639 2.09524 0.34197 -2.87234 -2.72146 0.34741 0.26355 -2.94757 -0.32001 2.78712 2.89145 -0.28460 -2.84982 0.40550 0.21740 -2.81046 -0.30734 2.86549 0.86712 2.86666 -1.26735 -0.84701 -2.84609 1.28723 1.08384 -3.11011 -1.01325 3.11051 -1.08344 1.01342 -1.04393 1.04530 -3.14102 -3.12239 -1.04485 1.05925 1.04723 3.12477 -1.05430 -1.03816 1.03938 -3.13970 0.11195 -2.74022 3.13724 0.28507 -2.54929 0.70579 -1.41554 2.89697 0.82959 0.99318 -1.16915 3.09424 -3.05577 1.06509 -0.95470 -0.98626 3.13460 1.11481 -2.71148 -0.68033 1.49106 2.71963 -1.37582 0.64418 -1.50516 0.68257 2.70257 0.67412 2.86186 -1.40133 -1.67304 0.39471 2.49364 1.76370 -2.45174 -0.35282 2.19228 -0.96377 0.06744 -3.08862 -2.01369 1.11344 3.12234 -0.02055 -0.00490 3.13540 -3.12671 0.01814 0.00058 -3.13776 0.00545 3.14143 -3.13484 0.00114 0.00318 -3.14126 3.14151 -0.00294 -0.00165 3.13760 -3.13761 0.00164 -0.00264 3.14129 -3.14138 0.00256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.000827 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.097525e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 19 21 21 22 29 29 32 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 21 23 11 12 13 15 16 17 23 25 27 29 20 22 26 29 24 32 28 30 31 33 34 35 36 37 38 39 40 41 42 43 42 44 45 1.4544 1.3511 1.2137 1.4509 1.4157 1.3492 1.2177 1.4243 1.4234 1.5082 1.5178 1.3214 1.7512 1.0884 1.0883 1.0885 1.0887 1.0887 1.089 1.8235 1.0864 1.0919 1.5216 1.0906 1.4146 1.0957 1.5258 1.0204 1.4589 0.9707 1.0924 1.0934 1.0915 1.0914 1.5083 1.3893 1.3935 1.3901 1.0834 1.3863 1.0843 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 23 23 23 25 25 27 20 20 20 22 22 26 9 9 24 19 9 18 18 18 19 19 30 21 21 21 33 33 34 32 32 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 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 23 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 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 25 27 29 27 29 29 22 26 29 26 29 29 24 32 32 28 18 19 30 31 30 31 31 33 34 35 34 35 35 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 116.1809 127.2049 116.4744 117.1164 123.2483 119.5058 116.8954 126.1057 116.9714 108.8708 106.5261 110.8932 106.5665 110.9154 112.8415 118.4475 119.3734 120.7812 118.3159 120.5771 109.4749 109.492 109.6098 109.2182 109.5249 109.5068 109.0712 109.1153 111.539 109.0508 108.9665 109.0622 110.3851 100.6727 116.4123 107.1039 111.6681 109.6902 106.3039 107.3682 108.5183 110.8565 113.503 110.0173 113.962 127.82 116.2831 110.6526 106.2295 115.4671 111.1349 106.0083 108.3333 108.6829 106.8417 110.4795 108.058 110.0572 108.4308 109.6784 110.1048 120.4939 120.1348 119.3662 120.3575 119.6411 120.0013 120.3483 119.6412 120.0103 120.0414 119.7963 120.1616 120.0485 119.8549 120.0964 119.8371 120.1141 120.0486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 D102 D103 D104 D105 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 25 27 29 23 23 23 25 25 25 27 27 27 20 26 29 20 20 20 22 22 22 26 26 26 9 9 9 24 24 24 21 21 33 33 34 34 32 32 37 37 32 32 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 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 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 32 32 32 32 32 32 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 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 23 23 23 29 29 29 29 29 29 29 29 29 22 22 22 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 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 24 32 24 32 18 18 9 9 9 19 30 31 19 30 31 19 30 31 28 28 28 18 30 31 18 30 31 18 30 31 33 34 35 33 34 35 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 19.5938 -164.5712 -155.9277 19.9073 15.102 -168.882 -18.3382 159.6879 165.6638 -16.3102 -163.2796 23.2379 12.4606 -161.0219 -17.6057 164.1837 49.6809 164.2459 -72.6153 -48.5308 -163.0694 73.752 62.0962 -178.1986 -58.057 178.2158 -62.079 58.0625 -59.8164 59.8888 -179.9696 -178.8921 -59.8577 60.6994 60.0098 179.0443 -60.3986 -59.4748 59.5596 -179.8833 6.414 -157.0039 179.749 16.331 -146.0668 40.437 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 330.25059999999985 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8.300371 8.756306 7.610674 6.811893 7.968438 4.294947 4.776874 4.772707 2.786757 2.405834 2.405586 1.387382 3.387321 1.390754 3.388515 0.000000 9.231887 7.801491 7.504595 9.756583 8.638648 10.078597 9.854265 6.511183 6.906169 10.965770 10.945897 11.852039 11.127177 9.714360 10.692684 9.678239 8.957875 7.392638 8.737371 9.062182 5.606973 8.850799 7.807350 5.396599 6.627749 9.542853 8.347434 9.112188 7.417488 6.603872 7.498624 4.659454 4.645305 5.276376 3.389295 2.144396 3.857379 1.082192 2.469538 3.386585 4.941654 2.145858 0.000000 7.541435 6.186197 5.518336 7.152821 6.219545 7.948757 8.500931 4.706838 5.838183 8.221377 7.923318 9.031011 8.689706 6.702370 7.657976 6.314303 6.097468 7.566481 9.136356 9.843575 4.961241 8.784048 6.951134 4.579487 7.047067 9.767527 8.492570 8.613048 8.080838 7.364953 8.668194 4.655947 5.506541 4.897838 3.390644 3.857438 2.141654 3.385634 4.940821 1.082210 2.467337 2.148219 4.282345 0.000000 9.250041 7.808074 7.204729 9.182887 8.083785 9.831329 10.098672 6.186968 7.211917 10.263343 10.017350 11.150908 10.569963 8.938461 9.931548 8.639624 8.293828 8.404307 9.894889 10.404777 6.043406 9.742280 8.292093 5.652862 7.715378 10.647793 9.374099 9.798555 8.676612 7.860223 9.012482 5.377127 5.838738 5.833333 3.868944 3.387379 3.386106 2.145354 4.281969 2.147695 4.281899 1.082188 2.474079 2.475324 0.000000 0.2759245 0.1695727 0.1172533 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 132 vectors produced by pass 0 Test12= 7.28D-14 1.00D-09 XBig12= 1.44D-01 1.60D-01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 7.28D-14 1.00D-09 XBig12= 3.57D-02 3.61D-02. 132 vectors produced by pass 2 Test12= 7.28D-14 1.00D-09 XBig12= 9.07D-04 4.58D-03. 132 vectors produced by pass 3 Test12= 7.28D-14 1.00D-09 XBig12= 1.03D-05 2.17D-04. 132 vectors produced by pass 4 Test12= 7.28D-14 1.00D-09 XBig12= 1.24D-07 3.33D-05. 132 vectors produced by pass 5 Test12= 7.28D-14 1.00D-09 XBig12= 9.48D-10 2.35D-06. 120 vectors produced by pass 6 Test12= 7.28D-14 1.00D-09 XBig12= 5.26D-12 1.48D-07. 26 vectors produced by pass 7 Test12= 7.28D-14 1.00D-09 XBig12= 2.22D-14 8.80D-09. 9 vectors produced by pass 8 Test12= 7.28D-14 1.00D-09 XBig12= 2.19D-15 2.99D-09. 9 vectors produced by pass 9 Test12= 7.28D-14 1.00D-09 XBig12= 2.27D-14 7.54D-09. 9 vectors produced by pass 10 Test12= 7.28D-14 1.00D-09 XBig12= 1.15D-14 4.97D-09. 7 vectors produced by pass 11 Test12= 7.28D-14 1.00D-09 XBig12= 4.54D-15 3.76D-09. 3 vectors produced by pass 12 Test12= 7.28D-14 1.00D-09 XBig12= 1.37D-15 2.21D-09. 3 vectors produced by pass 13 Test12= 7.28D-14 1.00D-09 XBig12= 1.36D-15 1.70D-09. 3 vectors produced by pass 14 Test12= 7.28D-14 1.00D-09 XBig12= 1.81D-15 2.27D-09. 3 vectors produced by pass 15 Test12= 7.28D-14 1.00D-09 XBig12= 1.25D-15 1.79D-09. 3 vectors produced by pass 16 Test12= 7.28D-14 1.00D-09 XBig12= 1.23D-15 1.81D-09. 3 vectors produced by pass 17 Test12= 7.28D-14 1.00D-09 XBig12= 3.22D-15 3.16D-09. 3 vectors produced by pass 18 Test12= 7.28D-14 1.00D-09 XBig12= 2.19D-15 2.36D-09. 3 vectors produced by pass 19 Test12= 7.28D-14 1.00D-09 XBig12= 2.78D-15 2.80D-09. 3 vectors produced by pass 20 Test12= 7.28D-14 1.00D-09 XBig12= 1.28D-15 1.73D-09. 1 vectors produced by pass 21 Test12= 7.28D-14 1.00D-09 XBig12= 1.37D-15 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 1000 with 138 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 43 44 45 6 6 6 6 8 8 8 8 6 6 1 1 1 6 1 1 1 6 6 1 7 8 16 1 1 1 1 1 6 1 1 6 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.000353676 -0.000678497 -0.000303020 -0.000038803 -0.000222450 0.000033881 -0.000211469 0.001621379 -0.000117547 0.000184241 0.000058779 0.000047327 -0.000020193 -0.000509540 -0.000106748 0.000188317 0.000067741 0.000004213 0.000451595 0.000642449 0.000324390 0.000069714 -0.001090374 0.000145344 -0.000005756 0.000262511 -0.000202480 -0.000102445 -0.000722611 0.000031408 0.000057637 0.000125990 0.000141374 -0.000149515 0.000394244 -0.000155655 0.000241139 0.000157528 -0.000016417 0.000188955 0.000675865 0.000224157 -0.000055211 -0.000000221 0.000160741 -0.000394480 -0.000332691 -0.000258746 -0.000083073 -0.000259394 -0.000058191 0.000014748 -0.000068626 0.000086938 -0.000176963 0.000287316 0.000093554 0.000055128 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-1489.54273966 PT115826.400S 2025-12-25T06:14:12.000 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 29 32 35 36 37 38 40 42 C C C C O O O O C C C C C N O S C C C C C C C C 0.394591 -0.314050 0.414049 0.218328 -0.251056 -0.249626 -0.436052 -0.443016 0.078860 0.086606 0.090192 0.084107 0.157209 0.047719 -0.163059 0.035495 0.065843 0.169676 0.077832 -0.034832 -0.043826 0.002985 0.011507 0.000520 -0.00000 -19.61408 -14.80869 -10.69163 -10.69082 -10.67785 -10.66274 -10.59725 -10.58186 -10.58143 -10.56428 -10.56231 -10.55030 -10.55008 -10.54871 -10.54832 -10.54736 -10.54405 -10.53936 -10.53771 -8.28806 -6.20780 -6.20523 -6.20277 -1.27611 -1.23056 -1.17177 -1.14283 -1.13504 -1.10113 -0.97803 -0.93914 -0.92195 -0.90799 -0.87329 -0.85316 -0.84885 -0.81401 -0.80213 -0.77076 -0.74477 -0.73788 -0.71124 -0.69939 -0.68900 -0.67429 -0.65369 -0.64803 -0.60274 -0.60135 -0.59613 -0.57862 -0.57226 -0.55751 -0.54686 -0.54591 -0.54180 -0.53914 -0.53607 -0.52666 -0.51896 -0.51189 -0.49644 -0.49189 -0.48761 -0.48299 -0.48181 -0.47326 -0.47030 -0.46812 -0.46665 -0.45433 -0.44638 -0.44302 -0.42911 -0.42620 -0.41233 -0.40835 -0.40253 -0.39869 -0.39137 -0.38505 -0.37569 -0.36030 -0.35000 -0.32203 -0.31902 -0.31461 -0.29242 -0.03217 0.00649 0.01431 0.02479 0.05367 0.05737 0.07261 0.08035 0.08846 0.09305 0.09544 0.10016 0.10611 0.11595 0.11917 0.12101 0.12299 0.12830 0.12963 0.13196 0.14167 0.14250 0.14917 0.15190 0.16001 0.16422 0.16737 0.17217 0.17384 0.17915 0.18493 0.18813 0.19007 0.19315 0.19566 0.20541 0.20646 0.20835 0.21085 0.21698 0.22477 0.22922 0.23408 0.23849 0.24208 0.24512 0.25153 0.25734 0.26088 0.26186 0.26906 0.27143 0.27781 0.28114 0.28714 0.28889 0.29248 0.29367 0.30045 0.30618 0.31273 0.31668 0.32564 0.32993 0.33908 0.34043 0.34215 0.34888 0.34952 0.35694 0.35813 0.36284 0.36351 0.37054 0.37829 0.38391 0.38677 0.39079 0.39266 0.39640 0.40138 0.40448 0.40688 0.41347 0.41504 0.41899 0.42293 0.42663 0.42995 0.43459 0.43590 0.43976 0.44281 0.44637 0.44929 0.45568 0.46073 0.46485 0.46887 0.47042 0.47233 0.47692 0.48123 0.48521 0.48621 0.49038 0.49387 0.49750 0.50271 0.50823 0.51139 0.51552 0.51771 0.52348 0.52696 0.53280 0.53823 0.53967 0.54343 0.54680 0.55060 0.55632 0.55976 0.56571 0.57216 0.58089 0.58408 0.59046 0.59493 0.60520 0.60828 0.61852 0.62743 0.62981 0.63867 0.64891 0.64953 0.65409 0.66139 0.66837 0.67006 0.68089 0.68823 0.69356 0.70613 0.70806 0.71189 0.71292 0.71781 0.72501 0.72892 0.73866 0.74137 0.75113 0.75398 0.76450 0.76866 0.77335 0.77890 0.78226 0.78946 0.79516 0.79866 0.80253 0.80427 0.80803 0.81972 0.82985 0.83323 0.84150 0.85199 0.85763 0.86639 0.86882 0.87501 0.88143 0.88435 0.89322 0.89801 0.90143 0.90407 0.90694 0.91122 0.92147 0.92571 0.93157 0.93516 0.94340 0.94828 0.95486 0.96963 0.97949 0.98167 0.98298 0.99896 1.00706 1.01162 1.01794 1.02246 1.03017 1.03680 1.04546 1.05159 1.05695 1.06098 1.07232 1.07744 1.08313 1.09305 1.10017 1.10262 1.10496 1.11722 1.12759 1.13442 1.14146 1.14888 1.15340 1.16319 1.17743 1.18324 1.19655 1.19720 1.21838 1.22669 1.23196 1.23907 1.24165 1.24300 1.25406 1.25820 1.26872 1.27153 1.27541 1.27733 1.28820 1.29597 1.29936 1.30919 1.31226 1.31970 1.32682 1.34188 1.34733 1.37408 1.37940 1.38631 1.39428 1.41596 1.42500 1.43329 1.44541 1.44838 1.46307 1.46422 1.47896 1.48796 1.49420 1.50191 1.50373 1.51158 1.51367 1.52395 1.52941 1.53972 1.55378 1.55765 1.56084 1.56604 1.57320 1.57673 1.57917 1.58199 1.59047 1.59861 1.59877 1.60393 1.61164 1.61856 1.62293 1.62362 1.62609 1.63472 1.63805 1.64599 1.65333 1.65549 1.66235 1.66576 1.66757 1.67356 1.68151 1.68593 1.69072 1.70157 1.70416 1.71831 1.72061 1.72301 1.72584 1.73767 1.74079 1.74284 1.74427 1.74883 1.75402 1.76761 1.77427 1.78266 1.79145 1.79680 1.80985 1.82256 1.82738 1.83861 1.85168 1.86770 1.87208 1.87419 1.88491 1.89612 1.89992 1.90454 1.91308 1.93076 1.93542 1.94645 1.94821 1.95658 1.96030 1.96714 1.97320 1.98310 1.98965 1.99883 2.00219 2.00363 2.01162 2.01981 2.02513 2.03920 2.04880 2.05688 2.06679 2.07007 2.07911 2.07953 2.08585 2.09543 2.10467 2.10734 2.11612 2.12574 2.12982 2.13454 2.13991 2.15214 2.15593 2.15930 2.16622 2.17337 2.17656 2.19464 2.20305 2.20546 2.21633 2.22126 2.23241 2.23903 2.24102 2.24753 2.25515 2.27024 2.27778 2.28757 2.29014 2.30199 2.30806 2.31213 2.31593 2.31867 2.33032 2.33979 2.34849 2.35839 2.37160 2.37480 2.37832 2.38297 2.39538 2.41024 2.41288 2.42064 2.42610 2.44020 2.44664 2.44987 2.45860 2.46805 2.47638 2.48192 2.49508 2.49730 2.51110 2.51790 2.52347 2.52730 2.53651 2.53949 2.55226 2.55536 2.56599 2.57729 2.57957 2.59210 2.59666 2.60401 2.61133 2.61384 2.62595 2.62747 2.63718 2.63794 2.64236 2.65098 2.65378 2.65675 2.66863 2.67485 2.68169 2.68938 2.69540 2.70065 2.71070 2.71253 2.71356 2.71995 2.72640 2.73549 2.73771 2.74413 2.75023 2.75510 2.76520 2.77440 2.77620 2.78308 2.78658 2.79553 2.79899 2.81166 2.81371 2.82156 2.83035 2.83395 2.84005 2.84389 2.84753 2.85294 2.86498 2.86906 2.87399 2.88317 2.88710 2.90076 2.90205 2.90731 2.92126 2.92951 2.93365 2.95314 2.95828 2.96168 2.97736 2.99054 2.99433 3.01092 3.01836 3.02134 3.02366 3.02788 3.03633 3.05194 3.05689 3.06338 3.07412 3.07962 3.08025 3.08954 3.10887 3.11477 3.11552 3.12501 3.12783 3.13219 3.13881 3.14007 3.14775 3.14955 3.15634 3.15888 3.16903 3.17710 3.17915 3.18165 3.18877 3.19230 3.20003 3.20619 3.21020 3.21970 3.22311 3.23173 3.23547 3.24167 3.24647 3.24860 3.25774 3.26092 3.26929 3.27950 3.28359 3.29275 3.29757 3.30249 3.30918 3.31638 3.31744 3.32643 3.32776 3.33650 3.34593 3.35176 3.35698 3.35963 3.36437 3.36926 3.37651 3.37870 3.38380 3.38631 3.39676 3.40304 3.40599 3.40782 3.41539 3.41773 3.42481 3.43314 3.44132 3.44558 3.45037 3.46552 3.47062 3.47194 3.47727 3.48610 3.49544 3.49737 3.50535 3.51251 3.51530 3.52387 3.52869 3.54121 3.54439 3.55864 3.56375 3.56499 3.57885 3.58063 3.58880 3.60295 3.61173 3.62274 3.63242 3.63730 3.65573 3.65773 3.66960 3.68014 3.69383 3.71183 3.72114 3.72873 3.74254 3.74589 3.77349 3.77814 3.78586 3.79114 3.80380 3.81708 3.83565 3.84173 3.85699 3.85898 3.87352 3.89512 3.90858 3.91171 3.92093 3.93970 3.94314 3.95060 3.96124 3.98714 3.99609 4.00492 4.01100 4.01599 4.02622 4.03089 4.04363 4.05903 4.07332 4.08084 4.08314 4.09031 4.10545 4.11831 4.12625 4.13860 4.14604 4.15188 4.16521 4.17872 4.18375 4.19279 4.19569 4.20977 4.22376 4.23742 4.24249 4.25273 4.29118 4.29756 4.30792 4.32306 4.34184 4.35167 4.36689 4.39667 4.40451 4.41637 4.42452 4.43412 4.45500 4.46671 4.49221 4.50423 4.50854 4.52625 4.53940 4.56231 4.58280 4.59579 4.61415 4.61859 4.62256 4.65618 4.66314 4.67063 4.68191 4.70152 4.74292 4.76985 4.79546 4.81808 4.82316 4.83420 4.84664 4.84893 4.86047 4.88050 4.90001 4.90980 4.95549 4.99344 5.02519 5.05433 5.07988 5.15289 5.16773 5.18297 5.19409 5.20239 5.22113 5.23550 5.25731 5.27352 5.28823 5.29741 5.31011 5.31845 5.34704 5.35833 5.37669 5.39215 5.41909 5.44866 5.49196 5.52008 5.53750 5.57680 5.58355 5.60301 5.63073 5.67078 5.71499 5.73225 5.77382 5.81822 5.85130 5.87022 5.88527 5.88905 5.89939 5.95128 5.97116 6.03803 6.08028 6.19720 6.21999 6.24232 6.25252 6.32642 6.35391 6.38092 6.40027 6.48241 6.49266 6.58174 6.62610 6.65182 6.67700 6.71765 6.76626 6.77453 6.80214 6.81165 6.82804 6.85472 6.88389 6.97390 6.97958 7.00916 7.07003 7.08571 7.09615 7.17505 7.21579 7.27155 7.31703 7.39367 7.46855 9.11087 9.38289 9.58280 20.06077 22.09725 22.49095 22.54331 22.55565 22.57766 22.66046 22.66658 22.72003 22.78200 22.80666 22.85320 22.91594 22.92450 23.09980 23.32315 23.37851 23.69190 32.79394 44.02813 44.10048 44.16680 44.55153 44.58278 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 43 44 45 C C C C O O O O C C H H H C H H H C C H N O S H H H H H C H H C H H C C C C H C H C H H H 0.396432 -0.311979 0.412066 0.217403 -0.250664 -0.249229 -0.436401 -0.443917 0.077700 -0.401813 0.163545 0.163530 0.161753 -0.436163 0.174421 0.174665 0.177783 -0.321549 -0.140633 0.139879 -0.264018 -0.515466 0.035456 0.311377 0.195839 0.157783 0.209229 0.352283 -0.271622 0.172044 0.166317 -0.229744 0.183758 0.214338 0.077437 -0.202757 -0.221833 -0.164086 0.169032 -0.156828 0.179078 -0.166841 0.167014 0.167635 0.167743 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 252.904 24.129 320.947 29.819 -15.020 316.709 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0436 -1.0777 6.3221 8.1589 -153.2571 -153.4301 -119.4515 -4.8535 18.2894 -4.0770 -11.2109 -11.3839 22.5948 -4.8535 18.2894 -4.0770 -23.1171 -50.7788 -40.7160 -41.3317 -19.4147 -8.9722 16.1307 40.6570 59.9836 32.3843 -2542.4492 -4364.3298 -4821.0454 -1064.7606 33.1689 -940.5131 834.6408 116.5244 835.2065 -1100.7797 -1257.9571 -1519.4153 376.0990 17.2371 -394.6149 0 -1489.5427397 6.406E-9 3.164E-6 -8.3350206,-8.463623,16.7986436,-3.6084603,13.5977322,-3.0311513 C01 [X(C17H21N1O5S1)] -1.984294 -0.4240094 2.4872906 0.000002812 0.000008754 0.000004099 -0.000006214 -0.000000266 -0.000001641 0.000000668 0.000003287 -0.000002459 0.000006926 0.000000671 0.000005970 0.000004403 -0.000000124 0.000000567 0.000004520 -0.000000487 0.000002946 0.000000831 0.000001629 0.000002444 -0.000003349 0.000001482 0.000001361 0.000000524 0.000001000 0.000000070 0.000005526 -0.000003743 -0.000002943 -0.000005961 0.000009022 0.000000323 -0.000002057 0.000006418 0.000002028 0.000000215 0.000003347 -0.000001024 -0.000004819 0.000002175 0.000003921 -0.000004199 0.000003077 0.000003299 -0.000003558 0.000006661 0.000000256 -0.000002233 -0.000002897 -0.000003768 0.000002544 -0.000003623 0.000000321 0.000001381 -0.000002533 0.000000387 0.000001282 -0.000003213 -0.000000010 0.000004299 -0.000001031 0.000000172 0.000000195 -0.000004755 0.000000162 0.000002775 -0.000000931 0.000000064 0.000001576 -0.000000635 -0.000000406 0.000001667 -0.000002001 0.000000668 0.000001613 -0.000002523 0.000000948 0.000002002 -0.000002294 0.000001511 -0.000000355 0.000000068 0.000001387 0.000001419 -0.000000860 -0.000001188 0.000005749 0.000004803 -0.000001427 0.000001472 -0.000003506 0.000000139 0.000000211 -0.000003288 0.000002226 -0.000003764 -0.000003086 -0.000002237 -0.000000016 -0.000004831 0.000001241 -0.000008122 0.000005082 -0.000005293 0.000000355 -0.000005170 -0.000000287 0.000003368 -0.000005798 -0.000001470 -0.000003657 0.000001559 -0.000003770 -0.000001266 -0.000003330 -0.000002065 -0.000001792 0.000003508 -0.000002832 -0.000005803 0.000002151 0.000000622 0.000003579 -0.000003601 0.000001904 -0.000000897 -0.000002020 -0.000003025 -0.000001686 0.000001914 -0.000001084 -0.000002164 -0.000000062 -0.000002104 330.25059999999985 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;29;32;35;36;37;38;40;42;21;5;6;7;8;22;23;11;12;13;15;16;17;20;24;25;26;27;28;30;31;33;34;39;41;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0O0S0H0H0H0H0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7571,1.9285,-1.6869;.2969,.7074,-1.0447;.0103,-.4249,-1.9054;-.4639,1.1763,-3.6057;-.1782,-.1634,-3.2155;.4924,2.0441,-3.0068;1.4155,2.8172,-1.1873;-.0428,-1.5919,-1.5619;.2035,.5569,.3598;-.2357,1.2473,-5.0948;-.9251,.5734,-5.6001;-.4106,2.2643,-5.4409;.7885,.9572,-5.3217;-1.8751,1.5671,-3.2066;-2.0683,2.5868,-3.5355;-2.5818,.8969,-3.6931;-2.0158,1.5104,-2.1282;.9397,1.6531,2.8962;3.3192,1.8564,1.9282;4.3305,1.5933,2.2402;.1015,-.642,.9061;3.2467,1.5813,.5425;.0517,1.9991,1.3415;.2019,-1.41,.2419;.3134,1.0741,3.569;3.1854,2.9267,2.121;1.0155,2.6591,3.3139;2.5591,2.1219,.1217;2.3293,1.0479,2.7617;2.2804,.0366,2.3516;2.7191,.9586,3.7793;-.4489,-.9858,2.2128;.3482,-1.0646,2.9543;-1.1248,-.1845,2.5166;-1.1977,-2.2926,2.1311;-.8841,-3.3395,2.9889;-2.2244,-2.4537,1.2029;-1.5913,-4.5346,2.9265;-.0829,-3.221,3.7084;-2.9272,-3.6468,1.136;-2.4705,-1.6408,.5289;-2.6122,-4.69,2.0001;-1.3393,-5.3442,3.5989;-3.7229,-3.7634,.4118;-3.161,-5.6213,1.948; Gaussian 16 GINC-C312-151 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 0 0 0 330.25059999999985 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;29;32;35;36;37;38;40;42;21;5;6;7;8;22;23;11;12;13;15;16;17;20;24;25;26;27;28;30;31;33;34;39;41;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0O0S0H0H0H0H0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7571,1.9285,-1.6869;.2969,.7074,-1.0447;.0103,-.4249,-1.9054;-.4639,1.1763,-3.6057;-.1782,-.1634,-3.2155;.4924,2.0441,-3.0068;1.4155,2.8172,-1.1873;-.0428,-1.5919,-1.5619;.2035,.5569,.3598;-.2357,1.2473,-5.0948;-.9251,.5734,-5.6001;-.4106,2.2643,-5.4409;.7885,.9572,-5.3217;-1.8751,1.5671,-3.2066;-2.0683,2.5868,-3.5355;-2.5818,.8969,-3.6931;-2.0158,1.5104,-2.1282;.9397,1.6531,2.8962;3.3192,1.8564,1.9282;4.3305,1.5933,2.2402;.1015,-.642,.9061;3.2467,1.5813,.5425;.0517,1.9991,1.3415;.2019,-1.41,.2419;.3134,1.0741,3.569;3.1854,2.9267,2.121;1.0155,2.6591,3.3139;2.5591,2.1219,.1217;2.3293,1.0479,2.7617;2.2804,.0366,2.3516;2.7191,.9586,3.7793;-.4489,-.9858,2.2128;.3482,-1.0646,2.9543;-1.1248,-.1845,2.5166;-1.1977,-2.2926,2.1311;-.8841,-3.3395,2.9889;-2.2244,-2.4537,1.2029;-1.5913,-4.5346,2.9265;-.0829,-3.221,3.7084;-2.9272,-3.6468,1.136;-2.4705,-1.6408,.5289;-2.6122,-4.69,2.0001;-1.3393,-5.3442,3.5989;-3.7229,-3.7634,.4118;-3.161,-5.6213,1.948; 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 R44 R45 R46 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 19 21 21 22 29 29 32 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 21 23 11 12 13 15 16 17 23 25 27 29 20 22 26 29 24 32 28 30 31 33 34 35 36 37 38 39 40 41 42 43 42 44 45 1.4544 1.3511 1.2137 1.4509 1.4157 1.3492 1.2177 1.4243 1.4234 1.5082 1.5178 1.3214 1.7512 1.0884 1.0883 1.0885 1.0887 1.0887 1.089 1.8235 1.0864 1.0919 1.5216 1.0906 1.4146 1.0957 1.5258 1.0204 1.4589 0.9707 1.0924 1.0934 1.0915 1.0914 1.5083 1.3893 1.3935 1.3901 1.0834 1.3863 1.0843 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 23 23 23 25 25 27 20 20 20 22 22 26 9 9 24 19 9 18 18 18 19 19 30 21 21 21 33 33 34 32 32 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 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 23 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 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 25 27 29 27 29 29 22 26 29 26 29 29 24 32 32 28 18 19 30 31 30 31 31 33 34 35 34 35 35 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 116.1809 127.2049 116.4744 117.1164 123.2483 119.5058 116.8954 126.1057 116.9714 108.8708 106.5261 110.8932 106.5665 110.9154 112.8415 118.4475 119.3734 120.7812 118.3159 120.5771 109.4749 109.492 109.6098 109.2182 109.5249 109.5068 109.0712 109.1153 111.539 109.0508 108.9665 109.0622 110.3851 100.6727 116.4123 107.1039 111.6681 109.6902 106.3039 107.3682 108.5183 110.8565 113.503 110.0173 113.962 127.82 116.2831 110.6526 106.2295 115.4671 111.1349 106.0083 108.3333 108.6829 106.8417 110.4795 108.058 110.0572 108.4308 109.6784 110.1048 120.4939 120.1348 119.3662 120.3575 119.6411 120.0013 120.3483 119.6412 120.0103 120.0414 119.7963 120.1616 120.0485 119.8549 120.0964 119.8371 120.1141 120.0486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D98 D99 D100 D101 D102 D103 D104 D105 D106 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 25 27 29 23 23 23 25 25 25 27 27 27 20 26 29 20 20 20 22 22 22 26 26 26 9 9 9 24 24 24 21 21 33 33 34 34 32 32 37 37 32 32 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 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 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 32 32 32 32 32 32 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 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 23 23 23 29 29 29 29 29 29 29 29 29 22 22 22 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 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 24 32 24 32 18 18 9 9 9 19 30 31 19 30 31 19 30 31 28 28 28 18 30 31 18 30 31 18 30 31 33 34 35 33 34 35 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 19.5938 -164.5712 -155.9277 19.9073 15.102 -168.882 -18.3382 159.6879 165.6638 -16.3102 -163.2796 23.2379 12.4606 -161.0219 -17.6057 164.1837 49.6809 164.2459 -72.6153 -48.5308 -163.0694 73.752 62.0962 -178.1986 -58.057 178.2158 -62.079 58.0625 -59.8164 59.8888 -179.9696 -178.8921 -59.8577 60.6994 60.0098 179.0443 -60.3986 -59.4748 59.5596 -179.8833 6.414 -157.0039 179.749 16.331 -146.0668 40.437 -81.1058 165.9827 47.5303 56.9054 -66.987 177.2874 -175.0825 61.0251 -54.7005 -56.508 179.5996 63.874 -155.3558 -38.9795 85.4317 155.8222 -78.8295 36.9081 -86.2404 39.1079 154.8454 38.6234 163.9717 -80.2907 -95.8517 22.6211 142.8814 101.0578 -140.4693 -20.209 125.6158 -55.213 3.8712 -176.9577 -115.3684 63.8027 178.8972 -1.1776 -0.2803 179.645 -179.1473 1.0404 0.0331 -179.7791 0.3123 179.9904 -179.6128 0.0654 0.1824 -179.9807 179.994 -0.1691 -0.0948 179.7706 -179.7717 0.0937 -0.1514 179.9831 -179.9879 0.1466 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00209 0.00215 0.00317 0.00328 0.00386 0.00606 0.00839 0.00935 0.00984 0.01190 0.01681 0.01727 0.01771 0.01821 0.01970 0.02107 0.02457 0.02577 0.02607 0.02747 0.02904 0.02965 0.03376 0.03720 0.04088 0.04249 0.04299 0.04324 0.04374 0.04559 0.04580 0.04676 0.04788 0.05233 0.05438 0.05738 0.05822 0.06628 0.07096 0.07356 0.08192 0.08717 0.08990 0.10071 0.10300 0.10726 0.10797 0.11289 0.11401 0.11794 0.11837 0.12221 0.12455 0.12631 0.12766 0.12872 0.13407 0.14037 0.14372 0.14683 0.15152 0.15689 0.16923 0.17563 0.17918 0.18292 0.18364 0.18977 0.19089 0.19322 0.19612 0.19886 0.20983 0.21172 0.21631 0.22175 0.23651 0.24123 0.24708 0.26352 0.27444 0.27985 0.28820 0.29344 0.29812 0.30490 0.31432 0.31659 0.32523 0.32862 0.33524 0.33701 0.33796 0.33949 0.34124 0.34369 0.34851 0.34897 0.34987 0.35074 0.35120 0.35157 0.35439 0.35520 0.36006 0.36226 0.36426 0.36486 0.36659 0.37047 0.37537 0.38246 0.40662 0.41446 0.42405 0.42536 0.42936 0.48236 0.48259 0.48648 0.48839 0.52423 0.58360 0.72128 0.80581 0.83953 0.84955 1.15408 Angle between quadratic step and forces= 72.83 degrees. 1 2 0.00111226 0.00000048 0.00000028 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 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.74837 2.55321 2.29355 2.74174 2.67522 2.54964 2.30107 2.69152 2.68989 2.85001 2.86815 2.49712 3.30932 2.05682 2.05668 2.05698 2.05742 2.05740 2.05795 3.44595 2.05299 2.06339 2.87537 2.06092 2.67322 2.07064 2.88336 1.92821 2.75694 1.83436 2.06438 2.06624 2.06271 2.06239 2.85026 2.62535 2.63328 2.62683 2.04732 2.61972 2.04899 2.62177 2.04505 2.62814 2.04508 2.04504 2.02774 2.22015 2.03286 2.04407 2.15109 2.08577 2.04021 2.20096 2.04154 1.90015 1.85923 1.93545 1.85994 1.93584 1.96946 2.06730 2.08346 2.10803 2.06500 2.10447 1.91070 1.91100 1.91305 1.90622 1.91157 1.91125 1.90365 1.90442 1.94672 1.90330 1.90182 1.90349 1.92658 1.75707 2.03178 1.86932 1.94898 1.91446 1.85535 1.87393 1.89400 1.93481 1.98100 1.92016 1.98901 2.23088 2.02952 1.93125 1.85405 2.01528 1.93967 1.85019 1.89077 1.89687 1.86474 1.92823 1.88597 1.92086 1.89247 1.91425 1.92169 2.10301 2.09675 2.08333 2.10064 2.08813 2.09442 2.10047 2.08813 2.09457 2.09512 2.09084 2.09721 2.09524 2.09186 2.09608 2.09155 2.09639 2.09524 0.34198 -2.87231 -2.72145 0.34745 0.26358 -2.94755 -0.32006 2.78708 2.89138 -0.28467 -2.84977 0.40558 0.21748 -2.81036 -0.30728 2.86555 0.86710 2.86663 -1.26738 -0.84702 -2.84610 1.28722 1.08378 -3.11015 -1.01329 3.11045 -1.08348 1.01338 -1.04399 1.04526 -3.14106 -3.12226 -1.04471 1.05940 1.04737 3.12491 -1.05415 -1.03803 1.03951 -3.13956 0.11195 -2.74024 3.13721 0.28503 -2.54935 0.70576 -1.41556 2.89694 0.82956 0.99319 -1.16914 3.09425 -3.05577 1.06509 -0.95470 -0.98625 3.13460 1.11481 -2.71147 -0.68032 1.49106 2.71961 -1.37583 0.64417 -1.50518 0.68256 2.70256 0.67411 2.86185 -1.40134 -1.67293 0.39481 2.49375 1.76379 -2.45165 -0.35271 2.19241 -0.96365 0.06756 -3.08849 -2.01356 1.11357 3.12234 -0.02055 -0.00489 3.13540 -3.12671 0.01816 0.00058 -3.13774 0.00545 3.14142 -3.13483 0.00114 0.00318 -3.14126 3.14149 -0.00295 -0.00165 3.13759 -3.13761 0.00164 -0.00264 3.14130 -3.14138 0.00256 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 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0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00017 -0.00007 -0.00022 -0.00018 -0.00013 0.00031 0.00025 0.00044 0.00039 -0.00036 -0.00048 -0.00050 -0.00063 -0.00038 -0.00033 0.00017 0.00017 0.00014 0.00011 0.00005 0.00009 0.00042 0.00033 0.00031 0.00043 0.00034 0.00032 0.00045 0.00036 0.00034 -0.00062 -0.00063 -0.00068 -0.00061 -0.00062 -0.00067 -0.00059 -0.00060 -0.00065 0.00003 0.00008 0.00017 0.00022 0.00033 0.00019 0.00015 0.00015 0.00015 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00010 -0.00010 -0.00009 0.00011 0.00011 0.00009 0.00010 0.00010 0.00008 0.00010 0.00009 0.00008 -0.00063 -0.00061 -0.00065 -0.00058 -0.00056 -0.00060 -0.00078 -0.00075 -0.00078 -0.00075 -0.00078 -0.00076 0.00001 0.00005 -0.00002 0.00002 -0.00000 -0.00013 0.00002 -0.00011 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00005 0.00011 0.00008 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00003 0.00004 -0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00004 0.00001 0.00003 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00006 -0.00004 -0.00003 0.00005 -0.00004 -0.00005 0.00006 0.00000 0.00008 -0.00008 0.00002 -0.00007 0.00005 -0.00005 0.00006 -0.00000 0.00005 0.00000 0.00000 -0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00008 0.00003 -0.00000 0.00000 -0.00003 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00000 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-0.00003 0.00004 -0.00000 2.74840 2.55320 2.29354 2.74175 2.67523 2.54965 2.30108 2.69150 2.68989 2.85003 2.86819 2.49713 3.30935 2.05682 2.05670 2.05698 2.05742 2.05740 2.05793 3.44596 2.05299 2.06339 2.87536 2.06093 2.67322 2.07064 2.88334 1.92822 2.75696 1.83436 2.06437 2.06624 2.06271 2.06237 2.85027 2.62536 2.63328 2.62683 2.04732 2.61972 2.04900 2.62176 2.04505 2.62816 2.04508 2.04504 2.02773 2.22018 2.03284 2.04407 2.15107 2.08577 2.04023 2.20095 2.04152 1.90014 1.85929 1.93541 1.85991 1.93589 1.96941 2.06725 2.08352 2.10803 2.06509 2.10439 1.91072 1.91092 1.91310 1.90617 1.91163 1.91125 1.90371 1.90443 1.94672 1.90326 1.90184 1.90345 1.92661 1.75706 2.03179 1.86932 1.94895 1.91446 1.85535 1.87393 1.89400 1.93481 1.98098 1.92018 1.98900 2.23089 2.02952 1.93121 1.85398 2.01531 1.93967 1.85019 1.89075 1.89688 1.86474 1.92822 1.88598 1.92087 1.89249 1.91427 1.92165 2.10302 2.09675 2.08333 2.10064 2.08813 2.09441 2.10048 2.08814 2.09456 2.09512 2.09084 2.09721 2.09524 2.09186 2.09608 2.09155 2.09639 2.09524 0.34195 -2.87248 -2.72153 0.34723 0.26340 -2.94768 -0.31976 2.78733 2.89182 -0.28428 -2.85012 0.40509 0.21697 -2.81099 -0.30766 2.86522 0.86727 2.86680 -1.26724 -0.84691 -2.84605 1.28730 1.08421 -3.10982 -1.01297 3.11088 -1.08315 1.01370 -1.04354 1.04562 -3.14072 -3.12287 -1.04534 1.05873 1.04676 3.12429 -1.05483 -1.03862 1.03891 -3.14020 0.11198 -2.74015 3.13738 0.28525 -2.54902 0.70595 -1.41542 2.89709 0.82971 0.99316 -1.16916 3.09424 -3.05577 1.06510 -0.95469 -0.98627 3.13460 1.11481 -2.71157 -0.68042 1.49097 2.71972 -1.37573 0.64426 -1.50508 0.68266 2.70264 0.67420 2.86194 -1.40126 -1.67356 0.39421 2.49310 1.76322 -2.45221 -0.35332 2.19163 -0.96440 0.06679 -3.08925 -2.01434 1.11281 3.12235 -0.02051 -0.00491 3.13542 -3.12671 0.01803 0.00060 -3.13785 0.00546 3.14145 -3.13486 0.00112 0.00316 -3.14131 -3.14159 -0.00287 -0.00166 3.13762 -3.13763 0.00166 -0.00263 3.14127 -3.14134 0.00256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.004544 0.001112 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.478862e-08 def2TZVP (5D, 7F) 45 45 45 1.00e+00 60 F 0.000000 1.454375 0.000000 2.478666 1.450866 0.000000 2.395471 2.712445 2.383227 0.000000 2.754499 2.386714 1.349212 1.424293 0.000000 1.351102 2.382149 2.746159 1.423430 2.316509 0.000000 1.213694 2.392266 3.605793 3.474709 3.941807 2.181877 0.000000 3.612294 2.381149 1.217674 3.466606 2.189375 3.949002 4.659159 0.000000 2.525272 1.415668 2.476350 4.068722 3.667080 3.691790 2.995293 2.893290 0.000000 3.614342 4.120511 3.609623 1.508160 2.350573 2.350511 4.523302 4.536494 5.515686 0.000000 4.469773 4.718345 3.939864 2.133952 2.605182 3.301113 5.475966 4.666251 6.065852 1.088422 0.000000 3.945700 4.717076 4.461906 2.134115 3.301487 2.605510 4.661945 5.481950 6.077885 1.088350 1.774547 0.000000 3.762466 4.312417 3.766600 2.135721 2.574188 2.574513 4.576750 4.617911 5.725607 1.088505 1.778043 1.777785 0.000000 3.060788 3.182816 3.035753 1.517761 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3.857438 2.141654 3.385634 4.940821 1.082210 2.467337 2.148219 4.282345 0.000000 9.250041 7.808074 7.204729 9.182887 8.083785 9.831329 10.098672 6.186968 7.211917 10.263343 10.017350 11.150908 10.569963 8.938461 9.931548 8.639624 8.293828 8.404307 9.894889 10.404777 6.043406 9.742280 8.292093 5.652862 7.715378 10.647793 9.374099 9.798555 8.676612 7.860223 9.012482 5.377127 5.838738 5.833333 3.868944 3.387379 3.386106 2.145354 4.281969 2.147695 4.281899 1.082188 2.474079 2.475324 0.000000 0.2759245 0.1695727 0.1172533 1 -1489.54273966 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 7.28D-14 1.00D-09 XBig12= 1.54D+02 6.19D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.28D-14 1.00D-09 XBig12= 1.65D+01 4.91D-01. 135 vectors produced by pass 2 Test12= 7.28D-14 1.00D-09 XBig12= 3.83D-01 6.91D-02. 135 vectors produced by pass 3 Test12= 7.28D-14 1.00D-09 XBig12= 4.57D-03 6.63D-03. 135 vectors produced by pass 4 Test12= 7.28D-14 1.00D-09 XBig12= 4.60D-05 7.16D-04. 135 vectors produced by pass 5 Test12= 7.28D-14 1.00D-09 XBig12= 4.18D-07 4.76D-05. 120 vectors produced by pass 6 Test12= 7.28D-14 1.00D-09 XBig12= 2.19D-09 2.99D-06. 25 vectors produced by pass 7 Test12= 7.28D-14 1.00D-09 XBig12= 9.04D-12 2.11D-07. 3 vectors produced by pass 8 Test12= 7.28D-14 1.00D-09 XBig12= 4.12D-14 1.37D-08. 3 vectors produced by pass 9 Test12= 7.28D-14 1.00D-09 XBig12= 5.48D-15 4.51D-09. 3 vectors produced by pass 10 Test12= 7.28D-14 1.00D-09 XBig12= 9.06D-15 7.57D-09. 3 vectors produced by pass 11 Test12= 7.28D-14 1.00D-09 XBig12= 1.54D-14 6.87D-09. 3 vectors produced by pass 12 Test12= 7.28D-14 1.00D-09 XBig12= 7.99D-15 6.56D-09. 3 vectors produced by pass 13 Test12= 7.28D-14 1.00D-09 XBig12= 6.94D-15 6.04D-09. 3 vectors produced by pass 14 Test12= 7.28D-14 1.00D-09 XBig12= 1.94D-15 2.24D-09. 3 vectors produced by pass 15 Test12= 7.28D-14 1.00D-09 XBig12= 2.82D-15 2.74D-09. 3 vectors produced by pass 16 Test12= 7.28D-14 1.00D-09 XBig12= 3.63D-15 3.42D-09. 1 vectors produced by pass 17 Test12= 7.28D-14 1.00D-09 XBig12= 1.32D-15 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 983 with 138 vectors. Isotropic polarizability for W= 0.000000 325.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.70613 0.70806 0.71189 0.71292 0.71781 0.72501 0.72892 0.73866 0.74137 0.75113 0.75398 0.76450 0.76866 0.77335 0.77890 0.78226 0.78946 0.79516 0.79866 0.80253 0.80427 0.80803 0.81972 0.82985 0.83323 0.84150 0.85199 0.85763 0.86639 0.86882 0.87501 0.88143 0.88435 0.89322 0.89802 0.90143 0.90407 0.90694 0.91122 0.92147 0.92571 0.93157 0.93516 0.94340 0.94828 0.95486 0.96963 0.97949 0.98167 0.98298 0.99896 1.00706 1.01162 1.01794 1.02246 1.03017 1.03680 1.04546 1.05159 1.05695 1.06098 1.07232 1.07744 1.08313 1.09305 1.10017 1.10262 1.10496 1.11722 1.12759 1.13442 1.14146 1.14888 1.15340 1.16319 1.17743 1.18324 1.19655 1.19720 1.21838 1.22669 1.23196 1.23907 1.24165 1.24300 1.25406 1.25820 1.26872 1.27153 1.27541 1.27733 1.28820 1.29597 1.29936 1.30919 1.31226 1.31970 1.32682 1.34188 1.34733 1.37408 1.37940 1.38631 1.39428 1.41596 1.42500 1.43329 1.44541 1.44838 1.46307 1.46422 1.47896 1.48796 1.49420 1.50191 1.50373 1.51158 1.51367 1.52395 1.52941 1.53972 1.55378 1.55765 1.56084 1.56604 1.57320 1.57673 1.57917 1.58199 1.59047 1.59861 1.59877 1.60393 1.61164 1.61856 1.62293 1.62362 1.62609 1.63472 1.63805 1.64599 1.65333 1.65549 1.66235 1.66576 1.66757 1.67356 1.68151 1.68593 1.69072 1.70157 1.70416 1.71831 1.72061 1.72301 1.72584 1.73767 1.74079 1.74284 1.74427 1.74883 1.75402 1.76761 1.77427 1.78266 1.79145 1.79680 1.80985 1.82256 1.82738 1.83861 1.85168 1.86770 1.87208 1.87419 1.88492 1.89612 1.89992 1.90454 1.91308 1.93076 1.93542 1.94645 1.94821 1.95658 1.96030 1.96714 1.97320 1.98310 1.98965 1.99883 2.00219 2.00363 2.01162 2.01981 2.02513 2.03920 2.04880 2.05688 2.06679 2.07007 2.07911 2.07953 2.08585 2.09543 2.10467 2.10734 2.11612 2.12574 2.12982 2.13454 2.13991 2.15214 2.15593 2.15930 2.16622 2.17337 2.17656 2.19464 2.20305 2.20546 2.21633 2.22126 2.23241 2.23903 2.24102 2.24753 2.25515 2.27024 2.27778 2.28757 2.29014 2.30199 2.30806 2.31213 2.31593 2.31867 2.33032 2.33979 2.34849 2.35839 2.37160 2.37480 2.37832 2.38297 2.39538 2.41024 2.41288 2.42064 2.42610 2.44020 2.44664 2.44987 2.45860 2.46805 2.47638 2.48192 2.49508 2.49730 2.51110 2.51790 2.52347 2.52730 2.53651 2.53949 2.55226 2.55536 2.56599 2.57729 2.57957 2.59210 2.59666 2.60401 2.61133 2.61384 2.62595 2.62747 2.63718 2.63794 2.64236 2.65098 2.65378 2.65675 2.66863 2.67485 2.68169 2.68938 2.69540 2.70065 2.71070 2.71253 2.71356 2.71995 2.72640 2.73549 2.73771 2.74413 2.75023 2.75510 2.76520 2.77440 2.77620 2.78308 2.78658 2.79553 2.79899 2.81166 2.81371 2.82156 2.83035 2.83395 2.84005 2.84389 2.84753 2.85294 2.86498 2.86906 2.87399 2.88317 2.88710 2.90076 2.90205 2.90731 2.92126 2.92951 2.93365 2.95314 2.95828 2.96168 2.97736 2.99054 2.99433 3.01092 3.01836 3.02134 3.02366 3.02788 3.03633 3.05194 3.05689 3.06338 3.07412 3.07962 3.08025 3.08954 3.10887 3.11477 3.11552 3.12501 3.12783 3.13219 3.13881 3.14007 3.14775 3.14955 3.15634 3.15888 3.16903 3.17710 3.17915 3.18165 3.18877 3.19230 3.20003 3.20619 3.21020 3.21970 3.22311 3.23173 3.23547 3.24167 3.24647 3.24860 3.25774 3.26092 3.26929 3.27950 3.28359 3.29275 3.29757 3.30249 3.30918 3.31638 3.31744 3.32643 3.32776 3.33650 3.34593 3.35176 3.35698 3.35963 3.36437 3.36926 3.37651 3.37870 3.38380 3.38631 3.39676 3.40304 3.40599 3.40782 3.41539 3.41773 3.42481 3.43314 3.44132 3.44558 3.45037 3.46552 3.47062 3.47194 3.47727 3.48610 3.49544 3.49737 3.50535 3.51251 3.51530 3.52387 3.52869 3.54121 3.54439 3.55864 3.56375 3.56499 3.57885 3.58063 3.58880 3.60295 3.61173 3.62274 3.63242 3.63730 3.65573 3.65773 3.66960 3.68014 3.69383 3.71183 3.72114 3.72873 3.74254 3.74589 3.77349 3.77814 3.78586 3.79114 3.80380 3.81708 3.83565 3.84173 3.85699 3.85898 3.87352 3.89512 3.90858 3.91171 3.92093 3.93970 3.94314 3.95060 3.96124 3.98714 3.99609 4.00492 4.01100 4.01599 4.02622 4.03089 4.04363 4.05903 4.07332 4.08084 4.08314 4.09031 4.10545 4.11831 4.12625 4.13860 4.14604 4.15188 4.16521 4.17872 4.18375 4.19279 4.19569 4.20977 4.22376 4.23742 4.24249 4.25273 4.29118 4.29756 4.30792 4.32306 4.34184 4.35167 4.36689 4.39667 4.40451 4.41637 4.42452 4.43412 4.45500 4.46671 4.49221 4.50423 4.50854 4.52625 4.53940 4.56231 4.58280 4.59579 4.61415 4.61859 4.62256 4.65618 4.66314 4.67063 4.68191 4.70152 4.74292 4.76985 4.79546 4.81808 4.82316 4.83420 4.84664 4.84893 4.86047 4.88050 4.90001 4.90980 4.95549 4.99344 5.02519 5.05433 5.07988 5.15289 5.16773 5.18297 5.19409 5.20239 5.22113 5.23550 5.25731 5.27352 5.28823 5.29741 5.31011 5.31845 5.34704 5.35833 5.37669 5.39215 5.41909 5.44866 5.49196 5.52008 5.53750 5.57680 5.58355 5.60301 5.63073 5.67078 5.71499 5.73225 5.77382 5.81822 5.85130 5.87022 5.88527 5.88905 5.89939 5.95128 5.97117 6.03803 6.08028 6.19720 6.21999 6.24232 6.25252 6.32642 6.35391 6.38092 6.40027 6.48241 6.49266 6.58174 6.62610 6.65182 6.67700 6.71765 6.76626 6.77453 6.80214 6.81165 6.82804 6.85472 6.88389 6.97390 6.97958 7.00916 7.07003 7.08571 7.09615 7.17505 7.21579 7.27155 7.31703 7.39367 7.46855 9.11087 9.38289 9.58280 20.06077 22.09725 22.49095 22.54331 22.55565 22.57766 22.66046 22.66658 22.72003 22.78200 22.80666 22.85320 22.91594 22.92450 23.09980 23.32315 23.37851 23.69190 32.79394 44.02813 44.10048 44.16680 44.55153 44.58278 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 43 44 45 C C C C O O O O C C H H H C H H H C C H N O S H H H H H C H H C H H C C C C H C H C H H H 0.396432 -0.311978 0.412069 0.217403 -0.250664 -0.249229 -0.436400 -0.443920 0.077699 -0.401812 0.163545 0.163530 0.161753 -0.436162 0.174421 0.174665 0.177783 -0.321549 -0.140634 0.139879 -0.264018 -0.515466 0.035457 0.311378 0.195839 0.157783 0.209229 0.352283 -0.271622 0.172044 0.166317 -0.229744 0.183758 0.214338 0.077436 -0.202757 -0.221833 -0.164086 0.169032 -0.156827 0.179078 -0.166841 0.167014 0.167635 0.167743 -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 29 32 35 36 37 38 40 42 C C C C O O O O C C C C C N O S C C C C C C C C 0.396432 -0.311978 0.412069 0.217403 -0.250664 -0.249229 -0.436400 -0.443920 0.077699 0.087016 0.090707 0.083518 0.157029 0.047360 -0.163182 0.035457 0.066739 0.168352 0.077436 -0.033725 -0.042755 0.002928 0.010807 0.000902 0.00000 268.398 38.114 344.695 34.742 -25.493 364.772 253.457 23.425 321.296 29.907 -15.117 316.036 -5.4113 -0.0009 0.0005 0.0010 2.7430 5.6527 21.7795 27.3921 36.6658 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6590 27.1530 36.5912 51.4410 56.8238 69.6301 93.1758 100.8829 124.6176 144.6700 153.4925 172.8539 184.6461 189.4375 204.7483 212.8846 232.7532 259.1979 282.1925 301.9207 307.9218 325.6211 349.1996 359.6735 373.3450 389.0773 415.8737 419.1679 452.7337 477.7235 507.3626 521.4226 528.7032 546.2300 585.7150 616.1109 631.3849 638.0732 648.4407 667.0251 667.7811 693.0532 723.3410 749.8985 776.3007 779.1235 831.4681 846.5272 847.8885 853.9901 881.4269 885.5430 925.7637 943.9536 953.3128 954.3759 974.2144 1011.8893 1014.4143 1022.3906 1023.5026 1037.8376 1051.9123 1053.0542 1061.7160 1069.1388 1085.8200 1114.6538 1125.8503 1128.0020 1175.2973 1182.4209 1201.5254 1204.9908 1240.0023 1243.9987 1249.9683 1253.8989 1272.3545 1278.8884 1305.9461 1324.9589 1326.7105 1332.5112 1355.0200 1372.3540 1386.0149 1410.5446 1412.5386 1421.5417 1423.6747 1427.3542 1445.7494 1461.5018 1471.0993 1473.3105 1474.1740 1488.3304 1497.2934 1498.5746 1501.9265 1515.0855 1543.4807 1602.3310 1659.7819 1677.4308 1716.3585 1765.6116 3039.5913 3066.6109 3073.7408 3085.1373 3089.1330 3091.8101 3110.1593 3116.0240 3122.9529 3163.0454 3168.4640 3170.8350 3175.3477 3178.4567 3194.2671 3201.0525 3210.4261 3220.1808 3229.5500 3404.6570 3686.3242 5.3487 4.0587 4.7802 5.4647 6.2314 4.2456 4.2425 4.6883 5.2610 6.4434 5.5704 3.1663 5.8786 5.1013 6.1379 1.0357 3.6551 1.4218 3.8840 3.2000 2.9490 4.3261 4.2114 2.6665 2.9094 3.5118 2.8706 3.3790 5.2361 1.9749 3.6477 8.2679 5.5436 4.8092 3.8592 1.2248 5.6751 5.3112 4.0387 4.4315 4.6156 4.8799 1.7730 5.2301 1.6545 2.0549 6.0593 2.5801 2.9199 1.7700 1.2763 5.4229 2.8656 1.8867 1.4430 1.4049 2.9149 1.9247 1.3787 4.9691 1.3519 1.3225 2.2474 2.8519 2.1366 1.7438 9.1560 1.5622 3.4123 3.6712 1.1434 1.1184 1.1302 3.4161 1.3269 2.4911 2.6081 1.8115 1.7716 1.3709 3.1215 5.3327 2.6947 1.3705 1.5341 1.6822 1.4855 1.2695 1.4097 1.5182 1.2974 2.1640 2.2632 1.1427 1.0414 1.0886 1.0690 1.0852 1.0846 2.0853 1.0873 1.1002 2.3759 2.3170 6.0143 6.0398 9.3932 12.4309 1.0667 1.0620 1.0579 1.0347 1.0350 1.0692 1.0980 1.0984 1.1068 1.0984 1.1038 1.1039 1.1046 1.1038 1.0889 1.0884 1.0900 1.0943 1.0986 1.0782 1.0689 0.0015 0.0018 0.0038 0.0085 0.0119 0.0121 0.0217 0.0281 0.0481 0.0795 0.0773 0.0557 0.1181 0.1079 0.1516 0.0277 0.1167 0.0563 0.1822 0.1719 0.1647 0.2703 0.3026 0.2032 0.2389 0.3132 0.2925 0.3498 0.6323 0.2656 0.5532 1.3244 0.9130 0.8454 0.7800 0.2739 1.3329 1.2741 1.0005 1.1617 1.2127 1.3810 0.5466 1.7329 0.5875 0.7349 2.4681 1.0894 1.2368 0.7606 0.5842 2.5055 1.4470 0.9905 0.7727 0.7539 1.6300 1.1611 0.8359 3.0603 0.8344 0.8393 1.4651 1.8633 1.4190 1.1744 6.3602 1.1436 2.5483 2.7522 0.9306 0.9213 0.9613 2.9225 1.2020 2.2714 2.4009 1.6781 1.6898 1.3211 3.1366 5.5157 2.7946 1.4337 1.6596 1.8666 1.6814 1.4882 1.6572 1.8076 1.5493 2.5976 2.7871 1.4381 1.3278 1.3922 1.3687 1.4163 1.4327 2.7592 1.4451 1.4880 3.3349 3.5049 9.7619 10.0129 16.3035 22.8320 5.8065 5.8843 5.8891 5.8022 5.8194 6.0220 6.2578 6.2835 6.3596 6.4745 6.5291 6.5393 6.5618 6.5699 6.5461 6.5709 6.6194 6.6856 6.7509 7.3640 8.5581 0.8399 0.3671 3.9452 1.9392 1.7063 6.7607 6.3932 0.4483 0.9915 6.5801 3.5805 4.5749 0.1071 3.7738 1.5698 0.1310 4.5619 1.7609 3.7747 4.0841 6.4039 3.9481 4.3773 2.4170 14.7527 2.2947 0.3088 28.4929 15.6960 3.9240 24.2638 12.4368 19.2567 9.3244 38.8908 161.7755 11.1048 17.3249 8.4274 59.0356 4.7152 12.1627 73.9283 55.3298 20.9163 53.4173 94.1766 25.3357 31.1288 35.7475 3.6494 133.7161 5.3945 11.0016 1.3071 4.6442 76.3388 3.6059 0.1090 1.4584 0.0352 0.5783 54.6960 21.7112 8.8914 26.9957 82.4412 23.3855 36.3335 120.2397 0.1401 18.9877 11.1201 153.4276 66.3069 61.1655 213.3210 160.7532 97.3989 21.3150 313.5403 373.6569 44.3191 55.7863 247.7842 463.3094 128.0795 116.9842 54.9074 122.2469 124.3681 970.8191 198.2129 15.2888 0.1178 33.8868 27.7514 10.7377 1.8178 14.5752 3.2458 21.8029 10.6594 870.4562 4.1338 4.3581 1616.5068 211.7309 68.7369 17.9910 16.1874 6.4633 4.4806 3.8680 61.7609 27.5481 7.2187 13.2909 16.3811 3.7780 12.4444 13.1690 6.3268 4.2259 3.8007 20.3140 11.7088 345.4026 627.9700 -0.06 0.01 0.02 0.02 -0.02 0.03 0.09 -0.04 0.04 -0.03 -0.08 0.04 0.07 -0.06 0.04 -0.08 -0.02 0.02 -0.11 0.06 0.01 0.17 -0.04 0.05 0.04 -0.01 0.03 -0.05 -0.08 0.03 -0.00 -0.13 0.04 -0.12 -0.09 0.03 -0.03 -0.01 0.03 -0.05 -0.18 0.04 -0.12 -0.19 0.04 -0.01 -0.23 0.05 -0.04 -0.18 0.05 0.06 -0.01 0.02 0.03 0.09 -0.03 0.05 0.10 -0.07 0.08 -0.01 0.04 -0.00 0.13 -0.04 0.01 -0.02 0.04 0.11 -0.01 0.04 0.10 -0.04 0.02 0.01 0.08 0.00 0.04 -0.02 0.03 -0.04 0.11 -0.00 0.08 0.04 -0.03 0.10 0.04 -0.04 0.10 0.03 -0.04 0.07 -0.03 0.03 0.07 -0.09 0.02 0.11 -0.01 0.06 0.00 0.01 -0.02 -0.02 -0.06 -0.11 -0.04 0.13 0.00 -0.09 -0.02 -0.16 0.01 -0.16 -0.13 -0.11 0.17 -0.05 -0.02 0.19 0.07 -0.13 0.10 -0.14 -0.10 -0.08 -0.23 -0.14 0.27 -0.03 -0.18 0.13 -0.18 0.04 -0.03 -0.01 -0.00 -0.01 0.00 -0.04 -0.01 0.02 0.01 -0.02 -0.00 -0.03 -0.02 0.02 0.04 -0.04 -0.01 0.06 -0.05 -0.02 -0.07 -0.00 0.03 -0.01 0.02 0.01 0.02 -0.04 -0.00 -0.00 -0.03 0.01 0.05 -0.04 -0.02 0.01 -0.08 0.00 0.03 0.04 -0.01 0.06 0.04 -0.02 0.01 0.06 0.00 0.03 0.06 -0.01 -0.04 0.05 0.00 -0.02 -0.01 0.03 -0.03 -0.00 0.06 -0.03 0.02 0.02 0.00 -0.05 0.04 -0.01 0.03 -0.02 -0.04 0.02 0.03 -0.06 0.06 -0.00 -0.02 0.00 -0.01 -0.04 0.05 -0.01 0.02 -0.05 0.01 -0.05 0.03 0.04 -0.05 0.02 0.06 -0.06 0.05 0.05 -0.05 0.04 0.02 -0.06 0.06 0.03 -0.06 0.04 -0.00 -0.02 0.03 0.01 0.15 -0.06 -0.15 -0.14 0.09 0.14 0.20 -0.08 -0.19 0.25 -0.10 -0.25 -0.10 0.07 0.11 -0.27 0.16 0.27 0.07 -0.02 -0.06 0.33 -0.15 -0.32 -0.20 0.11 0.21 0.11 -0.04 -0.09 -0.08 0.06 0.03 -0.06 0.04 0.00 0.01 0.04 -0.02 0.09 0.02 -0.06 0.10 0.03 -0.03 -0.00 0.06 0.01 -0.16 0.10 0.07 0.00 0.04 -0.02 -0.06 0.01 0.00 0.21 0.02 -0.04 0.28 -0.01 -0.10 0.20 0.01 -0.06 0.24 0.06 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