Gaussian 16 GINC-C0046 OSASU81 Checking optimization ES64L-G16RevC.02 24-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 56 56 96 96 936 (5D, 7F) def2TZVP 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] RM06L def2TZVP FTS #pguess=read geom=checkpoint opt=(TS,noeigen,readFC,NoFreeze) freq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD) scf=xqc 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 0 0 0 0 0 0 0 0 0 0 0 320.1729999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;31;32;38;39;40;53;2;6;15;35;10;30;46;51;54;55;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;33;34;36;37;41;42;43;44;45;47;48;49;50;52;56/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.486,3.3597,.0156;-2.469,2.1447,.5956;-1.6209,2.225,1.6654;-1.1657,3.5161,1.6824;-1.4381,1.3778,2.3057;-1.712,4.2263,.6443;-.4812,3.9712,2.3817;-3.0734,3.5689,-.8648;.0901,1.9268,.0816;.758,1.8834,-.6185;1.9373,2.4738,-.107;3.0999,2.1844,-1.0108;1.8443,3.5664,-.0747;2.1317,2.1491,.92;3.6942,.7884,-.9391;2.818,2.3318,-2.0529;3.9221,2.8579,-.7773;4.824,.7407,-1.9141;2.6966,-.2622,-1.306;4.226,.501,.4254;4.4355,.9381,-2.9089;5.2725,-.2475,-1.877;5.555,1.4957,-1.6399;3.2207,-1.2122,-1.3623;2.2644,-.013,-2.271;1.9256,-.299,-.5428;3.402,.4623,1.1314;4.9295,1.2821,.6995;4.7275,-.4623,.3981;-3.1958,-.3488,-.0923;-1.9513,-.8249,-.474;-1.5243,-2.016,.3709;-1.1787,-.039,-.3695;-1.9483,-1.1022,-1.5392;-.1088,-2.3654,.2339;-2.1713,-2.8813,.1441;-1.6979,-1.7637,1.4217;.2351,-3.406,1.2037;.2184,-2.7566,-1.1278;1.6901,-3.7938,1.2319;-.0557,-3.0336,2.1897;-.3482,-4.3243,1.0275;-.3513,-3.6383,-1.4601;.0068,-1.9406,-1.8159;1.2782,-2.9886,-1.2153;2.4942,-2.6434,1.4757;1.8239,-4.5357,2.0261;1.9912,-4.2755,.2953;3.4068,-2.9365,1.5706;.5898,-.8347,1.1658;.9475,-.2454,1.8684;1.667,-.7945,2.2086;-4.6739,-1.029,-1.1671;-4.1966,-1.723,-2.0039;-5.6201,-.5345,-.6471;-2.9176,1.2558,.2719; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1851949/Gau-3187580.inp" -scrdir="/tmp/slurmtmp.1851949/" nprocshared=28 mem=110gb chk=run.chk #p guess=read geom=checkpoint opt=(TS,noeigen,readFC,NoFreeze) freq m0 1/5=1,10=3,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,71=1,72=4,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=4/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,14=-2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 16 1 1 1 1 16 1 12 16 16 1 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 0 1 1 1 1 0 1 0 0 0 1 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 1056 A 936 A 1480 1056 2365.2254276528 56 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 54 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00418 0.00021 0.00035 0.00087 0.00116 0.00125 0.00145 0.00169 0.00229 0.00266 0.00278 0.00283 0.00314 0.00366 0.00385 0.00417 0.00425 0.00466 0.00490 0.00516 0.00553 0.00585 0.00603 0.00647 0.00761 0.00903 0.00988 0.01082 0.01192 0.01402 0.01597 0.01717 0.01785 0.01942 0.02290 0.02335 0.02342 0.02578 0.02609 0.03015 0.03369 0.03563 0.03662 0.03768 0.03844 0.03981 0.04052 0.04161 0.04268 0.04502 0.04564 0.04613 0.04638 0.04660 0.04719 0.04796 0.04859 0.04891 0.04991 0.05173 0.05513 0.05640 0.05728 0.05892 0.05930 0.06456 0.07036 0.07179 0.07372 0.07501 0.07557 0.07763 0.07915 0.08122 0.08144 0.08444 0.09595 0.09628 0.09926 0.10287 0.10597 0.10685 0.11374 0.11524 0.11713 0.12085 0.12466 0.12682 0.13006 0.13655 0.13777 0.13966 0.14184 0.14663 0.14973 0.16041 0.16838 0.16886 0.17182 0.17381 0.18310 0.19111 0.19538 0.19815 0.20338 0.22363 0.22465 0.23459 0.24786 0.25842 0.26275 0.26803 0.26950 0.27548 0.28504 0.29467 0.30436 0.30555 0.31047 0.31054 0.31941 0.32065 0.32327 0.32404 0.32547 0.32762 0.32856 0.33134 0.33576 0.33703 0.33923 0.34364 0.34705 0.34802 0.35010 0.35043 0.35316 0.35322 0.35357 0.35387 0.35461 0.35523 0.35553 0.35588 0.35787 0.36536 0.36971 0.37301 0.37367 0.38011 0.38465 0.39798 0.43684 0.43873 0.46050 0.46290 0.49155 0.50151 0.52178 0.56006 0.78125 0.98219 1.401231472e-09 0.00000000e+00 Linear search 1 2 0.00023048 0.00000005 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 2.54303 2.50015 2.03945 2.58327 2.02495 2.58879 2.03667 4.52022 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1.95698 1.72365 2.21466 2.01309 1.86788 1.93928 1.90372 1.87366 1.86043 1.96339 1.92379 1.93116 1.88520 1.88361 1.87368 1.92180 1.88094 1.94240 1.93108 1.92337 1.86315 1.88042 1.55786 1.80177 2.81139 1.75279 1.64866 1.71046 1.67515 2.89758 2.92916 3.26814 3.33245 3.22918 3.01638 3.21996 2.85036 -0.00861 -3.03006 3.12926 0.10781 0.00595 -3.13179 0.00741 3.13330 -1.42486 3.03555 -0.12175 1.60328 2.14102 -0.86110 -0.00407 3.13451 -3.12755 0.01104 1.39770 -1.74690 -0.89485 -2.76287 1.21276 -0.00097 -3.13979 -2.69533 0.48940 -1.57046 2.61190 -2.52450 1.69883 -0.40200 2.87381 -1.36317 0.70085 -1.32916 0.78191 2.86796 2.85771 -1.31441 0.77163 0.84074 2.95181 -1.24533 -3.12339 1.08210 -1.05071 1.00450 -1.07320 3.07718 -0.99766 -3.07536 1.07502 -1.05135 3.13957 1.04538 1.06258 -1.02968 -3.12388 3.13308 1.04082 -1.05338 3.01292 0.92707 -1.17691 0.94981 -1.13604 3.04316 -1.11736 3.07998 0.97599 1.16436 -0.94797 -3.03672 -3.06242 1.10843 -0.98031 -0.99673 -3.10906 1.08538 -3.03643 -0.15931 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2.05282 2.05272 4.26650 4.47725 2.59679 4.39863 2.95966 2.88242 2.10429 2.09193 2.77148 2.08733 2.06938 2.76545 2.74718 3.64717 2.84556 2.06653 2.08306 2.08146 2.05653 2.05735 2.69269 2.06933 2.07016 1.82035 1.85956 1.82788 2.20516 2.20476 1.96593 2.13199 2.18526 1.86089 2.24637 2.16938 1.85061 2.12173 1.43537 2.31071 1.47642 1.77257 1.92320 2.23681 2.12317 1.82411 1.47386 1.79450 1.87293 1.92715 1.93377 1.94230 1.85160 1.94764 1.85828 2.03851 1.93030 1.91231 1.84539 1.83741 1.89313 1.87161 1.95301 1.93925 1.89620 1.89856 1.90384 1.89729 1.89445 1.90001 1.92339 1.92440 1.92369 1.88126 1.89810 1.90469 1.92401 1.92715 1.92770 1.90862 1.89981 1.88742 1.93172 1.91293 1.92268 2.61361 1.94102 1.78687 2.46676 1.95519 1.96245 1.94985 1.86429 1.89997 1.82537 2.00073 1.91156 1.88035 1.93349 1.87267 1.85849 1.90745 1.94833 1.67891 1.95698 1.72355 2.21469 2.01308 1.86789 1.93928 1.90374 1.87366 1.86044 1.96339 1.92378 1.93117 1.88521 1.88362 1.87368 1.92180 1.88095 1.94238 1.93108 1.92337 1.86315 1.88041 1.55772 1.80191 2.81140 1.75280 1.64889 1.71057 1.67522 2.89739 2.92914 3.26837 3.33207 3.22885 3.01635 3.21988 2.85029 -0.00861 -3.03006 3.12925 0.10780 0.00595 -3.13178 0.00741 3.13327 -1.42484 3.03554 -0.12178 1.60330 2.13994 -0.86218 -0.00407 3.13452 -3.12752 0.01107 1.39762 -1.74698 -0.89464 -2.76267 1.21295 -0.00097 -3.13979 -2.69550 0.48933 -1.57051 2.61194 -2.52455 1.69880 -0.40194 2.87384 -1.36315 0.70088 -1.32917 0.78189 2.86793 2.85770 -1.31443 0.77161 0.84073 2.95179 -1.24536 -3.12349 1.08201 -1.05080 1.00442 -1.07327 3.07710 -0.99774 -3.07543 1.07494 -1.05139 3.13955 1.04535 1.06253 -1.02972 -3.12392 3.13302 1.04077 -1.05343 3.01282 0.92698 -1.17703 0.94972 -1.13612 3.04306 -1.11743 3.07991 0.97591 1.16423 -0.94810 -3.03687 -3.06255 1.10831 -0.98046 -0.99687 -3.10920 1.08521 -3.03653 -0.15938 -1.03727 1.83989 1.07759 -2.32844 1.51929 -2.67105 -0.54696 -2.17390 -1.46339 2.71996 0.67366 2.01839 -0.08145 -2.12775 -0.21000 2.93288 2.38283 -0.75748 -0.36858 -2.98903 -2.88402 1.21365 -0.80107 -0.72796 -2.91347 1.35499 1.23398 -0.95153 -2.96625 3.08537 -1.02285 1.31307 -1.02385 1.15112 -2.79615 0.99813 -3.11009 -0.77417 -3.06935 -0.94798 1.07662 1.04393 -3.11789 -1.09328 -1.32818 0.79318 2.81779 -1.03626 1.06888 3.13864 1.11075 -3.06730 -0.99754 -3.06577 -0.96064 1.10912 -2.27257 1.70775 2.07916 -0.22371 -0.12526 -2.42813 1.00203 3.10987 -1.13608 -1.09989 1.00795 3.04519 -3.10928 -1.00144 1.03580 3.04592 0.96846 -1.08799 -1.41339 0.85864 1.80705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000905 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.431753e-09 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 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 3 3 3 4 4 9 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 26 27 30 30 30 31 31 31 32 32 32 35 35 35 38 38 38 39 39 39 40 40 40 46 50 51 53 53 2 6 8 3 56 4 5 9 6 7 10 33 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 50 52 31 53 56 32 33 34 35 36 37 38 39 50 40 41 42 43 44 45 46 47 48 49 51 52 54 55 1.3457 1.323 1.0792 1.367 1.0716 1.3699 1.0778 2.392 1.3709 1.0795 0.9687 2.3014 1.4149 1.5007 1.0969 1.0941 1.5192 1.0897 1.0883 1.493 1.4946 1.4922 1.0862 1.0858 1.0862 1.0867 1.0863 1.0855 1.0858 1.0863 1.0863 2.2578 2.3693 1.3742 2.328 1.5661 1.5253 1.1135 1.107 1.4666 1.1046 1.0951 1.4634 1.4537 1.9301 1.5058 1.0936 1.1023 1.1015 1.0883 1.0887 1.4249 1.095 1.0955 0.9633 0.984 0.9673 1.1669 1.1667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 2 2 6 1 1 3 2 2 2 4 4 5 3 3 6 1 3 10 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 20 31 31 53 30 30 30 32 32 33 31 31 31 35 35 36 32 32 32 38 38 39 35 35 35 40 40 41 35 35 35 43 43 44 38 38 38 46 46 47 40 26 26 35 50 27 30 30 54 2 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 6 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 27 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 46 50 50 50 51 52 53 53 53 56 6 8 8 3 56 56 4 5 9 5 9 9 6 7 7 4 33 33 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 52 53 56 56 32 33 34 33 34 34 35 36 37 36 37 37 38 39 50 39 50 50 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 35 51 51 52 51 54 55 55 30 112.6399 122.1539 125.2058 106.6208 128.7095 124.295 106.0325 121.566 82.2456 132.3937 84.5928 101.5559 110.191 128.1599 121.6489 104.5136 84.4422 102.8085 107.3099 110.4177 110.7967 111.2857 106.0892 111.5911 106.4716 116.7974 110.5986 109.5667 105.7334 105.2759 108.4687 107.2358 111.8993 111.1092 108.6447 108.7794 109.0826 108.7066 108.5443 108.8623 110.2022 110.2599 110.2189 107.789 108.7529 109.1309 110.2372 110.4177 110.4482 109.3562 108.8508 108.1414 110.6796 109.6039 110.1606 149.7439 111.2106 102.3833 141.335 112.0239 112.4402 111.7199 106.8154 108.8603 104.5851 114.6331 109.525 107.7356 110.7808 107.2966 106.4834 109.2888 111.6309 96.1909 112.1268 98.7578 126.8908 115.3418 107.0219 111.1127 109.075 107.3531 106.5949 112.4939 110.2249 110.6475 108.0142 107.9231 107.354 110.1108 107.77 111.2913 110.6428 110.2011 106.7508 107.7401 89.259 103.2336 161.0808 100.4274 94.4611 98.0019 95.9789 166.019 167.8286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A106 A107 A108 A109 A110 3 19 9 3 19 9 26 33 9 26 10 50 31 10 50 33 10 35 33 10 -1 -1 -1 -2 -2 187.2507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 190.9352 185.0183 172.826 184.4903 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 6 6 8 8 2 8 1 1 1 56 56 56 1 3 2 2 5 5 9 9 2 4 5 3 7 33 3 3 3 10 10 10 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 15 15 24 24 25 25 15 28 29 20 53 53 53 56 56 56 31 31 56 56 31 53 30 30 30 33 33 33 34 34 34 31 31 31 36 36 36 37 37 37 32 32 32 39 39 39 50 50 50 32 32 32 38 38 38 50 50 50 32 32 38 38 39 39 35 35 35 41 41 41 42 42 42 38 47 48 26 35 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 9 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 27 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 40 40 40 50 50 2 2 2 2 6 6 3 3 3 3 3 3 56 56 4 4 4 4 4 4 9 9 9 6 6 10 31 31 31 31 31 31 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 50 50 50 50 50 50 27 27 27 52 31 31 31 31 31 31 53 53 53 53 56 56 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 50 50 50 50 50 50 40 40 40 40 40 40 40 40 40 46 46 46 51 51 3 56 3 56 4 4 4 5 9 4 5 9 30 30 6 7 6 7 6 7 33 33 33 1 1 11 30 32 34 30 32 34 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 35 51 35 51 35 51 52 52 52 51 32 33 34 32 33 34 54 55 54 55 2 2 35 36 37 35 36 37 35 36 37 38 39 50 38 39 50 38 39 50 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 26 51 26 51 26 51 46 47 48 46 47 48 46 47 48 49 49 49 52 52 -0.4934 -173.6094 179.2932 6.1772 0.3406 -179.4382 0.4245 179.5247 -81.6386 173.924 -6.9758 91.8609 122.6712 -49.3377 -0.2334 179.5943 -179.1953 0.6324 80.0826 -100.0898 -51.271 -158.3006 69.4861 -0.0556 -179.8964 -154.4308 28.0404 -89.9805 149.6506 -144.6432 97.3359 -23.0329 164.6572 -78.104 40.156 -76.155 44.8002 164.3217 163.7347 -75.3101 44.2114 48.1711 169.1263 -71.3522 -178.957 61.9995 -60.2014 57.5537 -61.4897 176.3094 -57.1617 -176.2052 61.5939 -60.238 179.8843 59.8958 60.8811 -58.9966 -178.9851 179.5121 59.6345 -60.3541 172.6276 53.1175 -67.4322 54.4199 -65.0902 174.3601 -64.0199 176.47 55.9203 66.7129 -54.3148 -173.9912 -175.4638 63.5085 -56.1679 -57.1084 -178.1361 62.1875 -173.9745 -9.128 -59.4299 105.4166 61.7368 -133.4167 87.0602 -153.0293 -31.3278 -124.5722 -83.8298 155.8597 38.6155 115.6588 -4.6517 -121.8959 -12.0462 168.0283 136.5165 -43.4091 -21.1725 -171.317 -165.243 69.5361 -45.8987 -41.7107 -166.9316 77.6335 70.6991 -54.5218 -169.9567 176.7744 -58.6095 75.2245 -58.6656 65.9504 -160.2156 57.1849 -178.199 -44.365 -175.8553 -54.3109 61.6904 59.8188 -178.6368 -62.6355 -76.0955 45.4488 161.4502 -59.367 61.2482 179.8371 63.6471 -175.7376 -57.1488 -175.6428 -55.0275 63.5614 -130.1924 97.8669 119.1429 -12.7978 -7.1658 -139.1065 57.4181 178.1878 -65.0867 -63.0122 57.7575 174.483 -178.1414 -57.3716 59.3538 174.5192 55.4901 -62.3358 -80.999 49.1771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 C14H32N4O6 C1 1 C1 1 C1 1 0.2242760 0.1509499 0.1089416 -18.96961 -18.96926 -18.96820 -18.96640 -18.94340 -18.90131 -14.30564 -14.20144 -14.17376 -14.14944 -10.18012 -10.10270 -10.10233 -10.09301 -10.09193 -10.09031 -10.08847 -10.08507 -10.06656 -10.06213 -10.06067 -10.05674 -10.05412 -10.05154 -1.06015 -1.00493 -1.00207 -0.99781 -0.98066 -0.96634 -0.96180 -0.91495 -0.88632 -0.82318 -0.74278 -0.71338 -0.70779 -0.70489 -0.69378 -0.67474 -0.63262 -0.62668 -0.56995 -0.55557 -0.54958 -0.54203 -0.53084 -0.50944 -0.49887 -0.49420 -0.48513 -0.48270 -0.47631 -0.47256 -0.46431 -0.45213 -0.43962 -0.42485 -0.42018 -0.41747 -0.41347 -0.41125 -0.40181 -0.40019 -0.39662 -0.39207 -0.38494 -0.38321 -0.37599 -0.37514 -0.36571 -0.36471 -0.36384 -0.36305 -0.36119 -0.36018 -0.35634 -0.34690 -0.34002 -0.33119 -0.32803 -0.32060 -0.31188 -0.30185 -0.29806 -0.28101 -0.26615 -0.26076 -0.25429 -0.24499 -0.24413 -0.24374 -0.20647 -0.20362 -0.20027 -0.19052 0.00600 0.02215 0.03099 0.03312 0.03683 0.04713 0.05016 0.05804 0.06189 0.06510 0.07027 0.07275 0.07565 0.08596 0.08850 0.08885 0.09261 0.09320 0.09730 0.10501 0.10998 0.11400 0.11567 0.11994 0.12267 0.12411 0.12770 0.13055 0.13265 0.13513 0.14029 0.14206 0.14626 0.15187 0.15262 0.15494 0.15652 0.16173 0.16665 0.16833 0.17358 0.17770 0.18287 0.18347 0.19425 0.19508 0.20245 0.20549 0.21147 0.21291 0.21964 0.22718 0.23146 0.23787 0.24390 0.25123 0.25294 0.25403 0.25717 0.26170 0.26369 0.26724 0.27313 0.27764 0.27780 0.28709 0.28986 0.29120 0.30127 0.30577 0.31216 0.31486 0.31886 0.32605 0.32919 0.33649 0.33738 0.34144 0.34517 0.34831 0.34953 0.35304 0.35702 0.36009 0.36867 0.37173 0.37516 0.37817 0.38362 0.38589 0.38896 0.39105 0.39376 0.39620 0.39733 0.40046 0.40352 0.40543 0.40756 0.41021 0.41186 0.41807 0.41988 0.42573 0.42755 0.42855 0.43163 0.43620 0.43844 0.44428 0.44697 0.45106 0.45314 0.45709 0.45799 0.46414 0.46880 0.46961 0.47079 0.47537 0.47815 0.47870 0.48442 0.48722 0.49219 0.49679 0.50118 0.50503 0.50641 0.51058 0.51656 0.52246 0.52928 0.53324 0.53979 0.54354 0.54874 0.55318 0.55450 0.55767 0.55966 0.56674 0.57440 0.58381 0.58572 0.59447 0.60007 0.60661 0.61067 0.61561 0.62378 0.63065 0.63736 0.64231 0.65427 0.65648 0.66513 0.67313 0.67920 0.68245 0.68468 0.68657 0.69684 0.69938 0.70790 0.71106 0.71819 0.72019 0.72609 0.73289 0.73591 0.74661 0.75874 0.76914 0.77342 0.77995 0.79127 0.79307 0.79755 0.80557 0.81118 0.81581 0.82495 0.82653 0.83725 0.84258 0.84855 0.85080 0.85753 0.86739 0.86901 0.87359 0.88115 0.88446 0.89016 0.89250 0.89341 0.89613 0.89762 0.91202 0.91590 0.91957 0.92025 0.94418 0.95718 0.96139 0.96559 0.97280 0.97643 0.98188 1.00046 1.00150 1.01108 1.02147 1.02570 1.03813 1.04628 1.05204 1.06289 1.06486 1.07933 1.08387 1.08999 1.10093 1.10861 1.11361 1.11390 1.12222 1.13052 1.13421 1.14122 1.14974 1.15975 1.16544 1.17046 1.17473 1.18260 1.18815 1.19396 1.20319 1.20855 1.21028 1.21681 1.22016 1.23254 1.24909 1.26076 1.26934 1.28939 1.30117 1.30336 1.32326 1.33518 1.34704 1.35282 1.35744 1.37514 1.37948 1.38855 1.40517 1.41077 1.41397 1.41877 1.42173 1.42550 1.42867 1.43743 1.44471 1.45110 1.45758 1.46031 1.46924 1.46990 1.48271 1.48856 1.49215 1.49471 1.49574 1.50861 1.51146 1.51670 1.51781 1.52878 1.53119 1.53488 1.53821 1.54931 1.55744 1.55889 1.56740 1.57022 1.57251 1.57407 1.57979 1.58293 1.58707 1.59361 1.59978 1.60334 1.60605 1.61431 1.61620 1.62254 1.62545 1.62967 1.63225 1.63501 1.64645 1.65134 1.65227 1.65527 1.67158 1.67430 1.67865 1.68557 1.69132 1.70250 1.71079 1.71277 1.71505 1.72344 1.73115 1.74090 1.74351 1.74560 1.75504 1.75799 1.77393 1.78042 1.78725 1.79946 1.80315 1.81245 1.82227 1.83695 1.84108 1.84964 1.85699 1.86177 1.87841 1.88777 1.88973 1.90485 1.91369 1.91987 1.92505 1.93424 1.93557 1.95187 1.96106 1.97292 1.97453 1.97962 1.98858 1.99521 2.00081 2.00855 2.01242 2.02077 2.03078 2.03421 2.04375 2.04796 2.06790 2.07193 2.07783 2.08416 2.08929 2.09458 2.09866 2.10328 2.11536 2.12260 2.13447 2.14699 2.15755 2.16053 2.17154 2.17867 2.18326 2.19546 2.19777 2.19929 2.20701 2.21645 2.22827 2.23964 2.24324 2.25249 2.25754 2.26461 2.26700 2.26966 2.27996 2.28815 2.29556 2.29985 2.30741 2.31857 2.32290 2.32762 2.33433 2.33812 2.34408 2.35046 2.35587 2.36411 2.37986 2.38403 2.38637 2.40091 2.40513 2.40821 2.41693 2.42305 2.42940 2.43006 2.43553 2.43978 2.44438 2.44818 2.45566 2.46283 2.46610 2.47590 2.48437 2.49278 2.49613 2.50386 2.51617 2.52103 2.52917 2.53509 2.54152 2.54795 2.55620 2.56447 2.56940 2.57784 2.58075 2.58621 2.59550 2.59812 2.60591 2.60874 2.61220 2.62816 2.62935 2.63521 2.63916 2.64726 2.65021 2.66294 2.66553 2.67361 2.67911 2.68338 2.68654 2.69392 2.69956 2.70405 2.71104 2.71805 2.72792 2.73328 2.73692 2.74213 2.75380 2.77252 2.77293 2.78114 2.78579 2.79453 2.79955 2.80457 2.81520 2.81941 2.82158 2.82848 2.83194 2.84116 2.84542 2.85554 2.85855 2.86699 2.86936 2.87307 2.87709 2.89204 2.90365 2.91054 2.91291 2.91615 2.91969 2.93757 2.94485 2.94892 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0.2299055 0.1470047 0.1066697 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1040 1040 1040 1040 1040 MxSgAt= 56 MxSgA2= 56. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1037 1037 1037 1037 1037 MxSgAt= 56 MxSgA2= 56. 1 1.36420517e+01 -1.69048613e+00 -7.53079584e-01 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 6 7 6 6 1 7 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 8 1 1 1 1 8 1 6 8 8 1 0.000000976 -0.000007437 0.000010778 -0.000010643 -0.000002311 -0.000004123 0.000000417 0.000010768 0.000027957 0.000003815 -0.000013879 0.000011455 0.000008794 -0.000007684 -0.000001187 -0.000005095 0.000001157 0.000006487 0.000001982 -0.000001972 0.000006875 -0.000005410 0.000000703 0.000012188 -0.000005169 -0.000006883 -0.000009994 0.000001446 0.000001819 0.000009173 0.000001303 0.000008350 0.000000568 -0.000001063 0.000003437 -0.000004164 -0.000004409 -0.000001488 0.000004680 0.000001470 -0.000005265 -0.000001942 -0.000005971 -0.000000671 -0.000001788 -0.000005679 0.000001619 -0.000003343 -0.000004254 0.000002823 -0.000008046 -0.000001368 0.000005527 -0.000012260 0.000000635 0.000007180 -0.000001429 -0.000003452 0.000001593 -0.000008313 -0.000007526 0.000005199 -0.000007490 -0.000003762 0.000004358 -0.000009200 -0.000004208 0.000004613 -0.000008599 -0.000001907 0.000002864 -0.000007508 -0.000005363 0.000002347 -0.000003404 -0.000001176 0.000003571 -0.000000537 0.000007079 0.000001538 -0.000000716 0.000000636 0.000002147 -0.000009242 0.000001345 0.000001291 -0.000009586 -0.007790812 -0.003470405 -0.006046112 0.000012597 -0.000012335 -0.000000507 -0.000007892 0.000009557 -0.000001606 -0.000006069 0.000004648 0.000005658 -0.000004189 0.000002991 0.000008722 0.000016951 -0.000012536 0.000001048 0.000001714 -0.000003682 0.000003615 0.000003327 -0.000004162 0.000004014 -0.000000993 0.000000183 -0.000004390 -0.000000305 0.000005081 0.000002556 0.000005636 -0.000001950 -0.000006742 0.000008052 -0.000002908 -0.000000348 0.000003186 -0.000000771 -0.000001640 0.000000130 -0.000001829 -0.000002236 -0.000005480 0.000000477 -0.000000760 0.000000414 0.000000028 -0.000004108 0.000003498 0.000000035 -0.000004623 0.000008599 -0.000000885 -0.000006918 0.000003257 -0.000000115 -0.000007716 0.000005956 0.000000944 -0.000008947 -0.000012208 0.000010862 0.000004582 0.000017802 -0.000013336 -0.000009272 0.000003923 0.000000349 -0.000005344 0.007797361 0.003469256 0.006070746 -0.000003741 -0.000006363 0.000004314 -0.000017683 0.000005271 0.000023650 0.000003529 -0.000003716 0.000005075 0.007797361 0.001141719 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1223.41174208346 -1223.41174312116 -0.000001037698 -1223.41174310465 0.000000016507 -1223.41174313384 -0.000000029189 -1223.41174313641 -0.000000002567 -1223.41174313652 -0.000000000111 -1223.41174314 6 1.218425232853e+03 -7.583893937489e+03 2.781231171584e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761679386 LenY= 14760563194 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /apps/gaussian/g16c02/g16/l716.exe) PT340823.300S 2025-06-25T03:35:50.000 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 46 47 48 49 50 51 52 53 54 55 56 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H C O O H 0.368284 -0.388577 -0.076798 0.024969 0.135054 -0.698514 0.116522 0.128171 0.326899 -0.575478 0.041917 0.027650 0.065731 0.108085 0.166790 0.112015 0.118816 -0.134194 -0.198704 -0.189519 0.127649 0.122083 0.125675 0.132330 0.140511 0.045223 0.117224 0.134551 0.127652 -0.774904 0.106052 0.045093 0.012771 0.050783 -0.289014 0.059262 0.069160 0.030321 -0.211841 0.114107 0.081991 0.056971 0.081355 0.104262 0.102112 -0.628105 0.052366 0.060471 0.373698 0.285673 -0.706329 0.367858 0.811865 -0.558612 -0.568499 0.319114 -0.00000 -19.00424 -19.00287 -18.96938 -18.96832 -18.94309 -18.86947 -14.30538 -14.19272 -14.17190 -14.14617 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0.12592 0.13103 0.13282 0.13593 0.13781 0.14114 0.14707 0.14938 0.15179 0.15413 0.15536 0.16294 0.16568 0.16734 0.17452 0.17896 0.18280 0.18489 0.19400 0.19510 0.20248 0.20847 0.21172 0.21474 0.21985 0.22624 0.22867 0.23910 0.24623 0.24934 0.25285 0.25456 0.25865 0.26281 0.26415 0.26902 0.27353 0.27857 0.27972 0.28709 0.29041 0.29159 0.29819 0.30453 0.31118 0.31551 0.31878 0.32546 0.32914 0.33285 0.33865 0.34263 0.34401 0.34668 0.35057 0.35385 0.35700 0.36080 0.36840 0.37226 0.37463 0.37852 0.38119 0.38638 0.38870 0.39067 0.39281 0.39463 0.39989 0.40094 0.40427 0.40659 0.41025 0.41258 0.41346 0.41959 0.42062 0.42659 0.42680 0.42993 0.43292 0.43740 0.43869 0.44395 0.44691 0.44805 0.45343 0.45494 0.45942 0.46414 0.46543 0.46909 0.47314 0.47589 0.47670 0.48069 0.48487 0.48713 0.49253 0.49360 0.50047 0.50609 0.50899 0.51119 0.51583 0.52361 0.52923 0.53532 0.54054 0.54263 0.54697 0.55360 0.55581 0.56220 0.56389 0.57220 0.57640 0.58429 0.59114 0.59390 0.60298 0.60852 0.61168 0.62079 0.62482 0.63010 0.63603 0.64550 0.64828 0.65920 0.66142 0.66939 0.67569 0.68118 0.68550 0.68798 0.69590 0.70543 0.70953 0.71581 0.72356 0.72410 0.73004 0.73640 0.74060 0.74532 0.76377 0.76622 0.77488 0.77747 0.78423 0.79205 0.79496 0.80892 0.81219 0.81790 0.82419 0.82756 0.83215 0.83764 0.85311 0.85376 0.85694 0.86887 0.87150 0.87737 0.88100 0.88669 0.89045 0.89276 0.89501 0.89905 0.90424 0.91288 0.91853 0.92483 0.93652 0.94963 0.95994 0.96533 0.97354 0.97607 0.98227 0.98475 1.00210 1.00296 1.01972 1.02846 1.03291 1.03470 1.04496 1.05261 1.06305 1.06484 1.07117 1.08817 1.09371 1.09820 1.10280 1.10998 1.11227 1.11335 1.12622 1.12884 1.13681 1.14335 1.15278 1.16468 1.16898 1.17756 1.18094 1.18634 1.19392 1.19869 1.20317 1.21502 1.21673 1.22330 1.23970 1.24677 1.26605 1.27255 1.29088 1.30318 1.30797 1.32556 1.33565 1.34139 1.34945 1.35906 1.36855 1.37674 1.38701 1.39093 1.40478 1.40923 1.41022 1.42029 1.42253 1.42538 1.43302 1.44253 1.44633 1.45124 1.45591 1.46678 1.47217 1.47665 1.47938 1.48662 1.49118 1.49768 1.50378 1.50768 1.51178 1.52194 1.52291 1.53195 1.53814 1.53937 1.54481 1.55207 1.56005 1.56346 1.56593 1.56957 1.57514 1.58117 1.58646 1.59018 1.59546 1.60299 1.60914 1.61066 1.61626 1.62006 1.62379 1.63148 1.63582 1.63864 1.64513 1.64929 1.65286 1.65634 1.66003 1.67137 1.67428 1.68101 1.68706 1.69123 1.70599 1.70760 1.71323 1.71982 1.72465 1.72532 1.73850 1.74444 1.74862 1.75548 1.75919 1.77484 1.77493 1.78397 1.80053 1.80289 1.81197 1.82808 1.83862 1.84155 1.85179 1.86589 1.87176 1.87462 1.88843 1.89692 1.89976 1.92185 1.92629 1.92877 1.93527 1.93873 1.94149 1.94770 1.96381 1.97190 1.97469 1.97925 1.98830 1.99444 2.00310 2.00766 2.01888 2.02340 2.03610 2.04308 2.05202 2.07013 2.07688 2.07749 2.08243 2.09298 2.09727 2.10126 2.10925 2.11477 2.12811 2.13034 2.14268 2.14583 2.16001 2.17054 2.17976 2.18394 2.18582 2.20074 2.20284 2.20951 2.21548 2.22329 2.22989 2.23993 2.24578 2.25990 2.26857 2.27162 2.27227 2.28056 2.28965 2.29475 2.29710 2.30377 2.31047 2.31579 2.32957 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3.14012 3.14408 3.15141 3.16200 3.16459 3.17704 3.18603 3.19093 3.19784 3.20443 3.21053 3.21530 3.22375 3.22737 3.23221 3.24410 3.25088 3.25813 3.26695 3.27773 3.28562 3.28616 3.29719 3.30237 3.30291 3.31248 3.32030 3.32958 3.33468 3.33884 3.34828 3.35504 3.36048 3.36680 3.37272 3.37634 3.38423 3.38926 3.39173 3.40325 3.40732 3.41759 3.42192 3.42578 3.43304 3.43626 3.44684 3.45297 3.46185 3.46997 3.47070 3.47668 3.48298 3.48780 3.50017 3.50630 3.51049 3.51547 3.52416 3.52711 3.53375 3.53706 3.54625 3.54699 3.55483 3.56341 3.56655 3.57269 3.57512 3.58403 3.59590 3.60006 3.61420 3.61721 3.61911 3.63488 3.64665 3.65054 3.65925 3.66211 3.67529 3.68032 3.69584 3.69838 3.71504 3.72235 3.73146 3.73674 3.74606 3.74673 3.75554 3.77110 3.78582 3.80077 3.80668 3.81747 3.83365 3.83453 3.83932 3.86921 3.88784 3.89050 3.89568 3.90755 3.91159 3.91610 3.93726 3.95352 3.95894 3.96140 3.96879 3.98376 3.98848 4.00625 4.02633 4.03563 4.04144 4.04753 4.08003 4.09592 4.10883 4.12429 4.12865 4.14643 4.15657 4.17808 4.18883 4.19139 4.20293 4.21131 4.22742 4.23765 4.24862 4.25685 4.27243 4.28779 4.30190 4.31291 4.32404 4.34491 4.36039 4.36370 4.37919 4.38596 4.38627 4.40003 4.41854 4.42846 4.43883 4.45156 4.45682 4.48257 4.51347 4.51868 4.54776 4.56070 4.58147 4.60409 4.63798 4.67008 4.68301 4.70092 4.75294 4.80798 4.81948 4.83400 4.84277 4.86850 4.87957 4.89950 4.90336 4.91240 4.93564 4.96282 4.96605 5.01557 5.04212 5.08678 5.13728 5.14540 5.19191 5.21580 5.22741 5.23751 5.24179 5.25528 5.25997 5.29186 5.29331 5.29707 5.30883 5.32522 5.32670 5.33602 5.35568 5.36492 5.37461 5.38610 5.39578 5.39723 5.39921 5.40875 5.41152 5.42858 5.43318 5.43550 5.44383 5.45875 5.46368 5.50457 5.51248 5.51744 5.52501 5.53640 5.54087 5.54708 5.55951 5.56487 5.58314 5.59364 5.59731 5.62181 5.62357 5.64252 5.64717 5.67900 5.69467 5.72292 5.74267 5.78235 5.78982 5.82188 5.85369 5.86488 5.88604 5.89131 5.91465 5.91665 5.92147 5.93340 5.96357 6.01253 6.03503 6.05224 6.06027 6.10577 6.12201 6.13069 6.16108 6.19112 6.24672 6.25602 6.29122 6.35000 6.40741 6.41726 6.42768 6.44312 6.46086 6.47631 6.54187 6.54402 6.56341 6.59931 6.63158 6.63731 6.67510 6.68470 6.72840 6.80637 6.87564 6.88434 6.89394 6.90361 6.91598 7.01015 7.07378 7.09826 7.11822 7.13832 7.18130 7.19421 7.22942 7.24057 7.32239 7.35731 7.36497 7.38434 7.57910 7.75800 22.51874 22.52665 22.53999 22.57392 22.58538 22.60169 22.62250 22.63137 22.67348 22.73771 22.77052 22.95272 22.98602 24.04410 32.38529 32.57457 32.71611 32.78871 43.99973 44.06295 44.13099 44.17266 44.22630 44.29146 1-A. 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 46 47 48 49 50 51 52 53 54 55 56 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H C O O H 0.358585 -0.419416 -0.060486 0.007723 0.129216 -0.697501 0.112476 0.123313 0.314659 -0.570628 0.042676 0.026874 0.065755 0.110587 0.169324 0.112690 0.118750 -0.134274 -0.194304 -0.191203 0.127508 0.121740 0.125827 0.129942 0.140951 0.040094 0.117065 0.134891 0.127467 -0.890029 0.099582 0.070701 -0.010650 0.027925 -0.286588 0.051393 0.059978 0.026164 -0.213810 0.117317 0.083233 0.055573 0.080600 0.104151 0.099830 -0.628636 0.052029 0.061132 0.373911 0.283962 -0.703529 0.367699 0.815495 -0.465188 -0.460265 0.337720 -0.00000 1.23187143e+01 -3.58892393e+00 -1.12721949e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 31.3110 -9.1221 -2.8651 32.7384 -115.6224 -156.3438 -142.3820 2.7767 -13.8161 -12.1464 22.4937 -18.2278 -4.2659 2.7767 -13.8161 -12.1464 622.8627 -258.3477 -16.1767 109.9962 6.6933 -47.0829 57.1527 -8.7079 9.6207 5.0360 -6914.1045 -5339.4885 -1281.5612 20.2283 -232.1413 91.7986 -220.3977 -41.9895 -70.6203 -1815.9926 -1298.0628 -962.6376 -163.4621 82.4682 -31.4362 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1223.4117431 7.291E-9 3.223E-6 16.6538894,-12.4799164,-4.173973,5.083327,-8.8073859,-9.9673712 C01 [X(C14H32N4O6)] 12.6043668 -2.5110045 -0.8523597 -0.000003704 -0.000003134 0.000001873 0.000000123 -0.000003433 0.000000175 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0.000003418 -0.000003735 0.000000388 -0.000001554 0.000006570 -0.000002324 -0.000001711 0.000002435 0.000002984 -0.000002082 0.000002825 -0.000000863 -0.000003574 0.000001738 -0.000002072 -0.000004529 0.000003356 0.000003092 -0.000001198 0.000004511 0.000002792 -0.000002891 0.000003705 0.000003233 -0.000001820 0.000003410 0.000004716 0.000000192 0.000002194 0.000001613 -0.000001033 0.000002084 0.000004760 0.000001410 0.000001221 0.000005186 -0.000000043 0.000002320 0.000005422 -0.000000858 0.000002908 0.000001747 -0.000002066 0.000002813 -0.000000563 -0.000001675 0.000001580 0.000001806 0.000000660 0.000000538 0.000005722 0.000004840 -0.000002550 0.000006884 0.000002165 0.000001302 0.000004371 0.000001278 0.000000627 0.000004753 0.000003534 -0.000002056 0.000000097 -0.000002849 -0.000001586 0.000004314 0.000002746 0.000000865 0.000001120 0.000002499 -0.000000811 -0.000000896 -0.000009354 0.000004436 -0.000000095 -0.000004706 0.000008604 0.000002011 -0.000007451 0.000007056 -0.000001684 -0.000003989 0.000005779 320.1729999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;31;32;38;39;40;53;2;6;15;35;10;30;46;51;54;55;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;33;34;36;37;41;42;43;44;45;47;48;49;50;52;56/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3312,3.3655,-.1278;-2.3996,2.1714,.4889;-1.6061,2.2584,1.5986;-1.0961,3.5299,1.6003;-1.4924,1.429,2.2773;-1.5553,4.2253,.5118;-.4307,3.9806,2.3209;-2.8606,3.5689,-1.0461;.1187,1.8116,.0026;.8147,1.7995,-.671;1.962,2.4009,-.1018;3.1778,2.0935,-.9262;1.8668,3.4936,-.0962;2.0947,2.0957,.9405;3.762,.6977,-.7911;2.9645,2.2231,-1.9869;3.9849,2.77,-.6517;4.9643,.634,-1.6739;2.7946,-.3559,-1.2245;4.1829,.425,.6143;4.6553,.824,-2.6977;5.4009,-.3568,-1.5918;5.6777,1.3865,-1.3505;3.3191,-1.3076,-1.2267;2.4439,-.1178,-2.2248;1.9628,-.3835,-.5276;3.3051,.3896,1.2524;4.86,1.2109,.9366;4.688,-.5364,.6356;-3.2562,-.1787,-.3017;-2.0412,-.7058,-.6678;-1.6323,-1.8738,.224;-1.2192,.0435,-.6142;-2.042,-1.0437,-1.722;-.2217,-2.2605,.1164;-2.2917,-2.7377,.0263;-1.8105,-1.5783,1.2633;.0597,-3.3332,1.0712;.1297,-2.6326,-1.2443;1.4989,-3.7697,1.1445;-.2562,-2.9765,2.0556;-.5447,-4.2286,.852;-.4701,-3.4773,-1.6184;-.021,-1.7894,-1.9157;1.1796,-2.9137,-1.3065;2.3316,-2.6599,1.4692;1.5739,-4.5464,1.9128;1.8251,-4.2246,.2028;3.2276,-2.9914,1.5925;.4793,-.7744,1.1289;.832,-.2417,1.8774;1.5181,-.8377,2.2084;-5.0138,-1.3816,-1.2417;-4.3912,-2.0128,-2.0005;-5.8541,-.8938,-.5958;-2.8708,1.2696,.1527; Gaussian 16 GINC-C0046 OSASU81 Checking optimization ES64L-G16RevC.02 162 C1[X(C14H32N4O6)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1729999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;31;32;38;39;40;53;2;6;15;35;10;30;46;51;54;55;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;33;34;36;37;41;42;43;44;45;47;48;49;50;52;56/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9981,3.5757,-.1217;-2.1486,2.4063,.5271;-1.3187,2.4516,1.6124;-.7038,3.675,1.5677;-1.2554,1.6315,2.3088;-1.1344,4.3813,.4745;.0177,4.0844,2.2583;-2.5349,3.8017,-1.0302;.3154,1.8232,-.0175;.988,1.7365,-.7091;2.1979,2.2516,-.1867;3.3591,1.8233,-1.0354;2.195,3.3484,-.2066;2.3347,1.9607,.8591;3.8276,.3865,-.8803;3.1267,1.9458,-2.093;4.2278,2.4352,-.8002;4.9942,.2007,-1.7933;2.7629,-.5911,-1.2604;4.2647,.112,.5197;4.6726,.3923,-2.8129;5.3482,-.8214,-1.6976;5.7774,.8974,-1.5087;3.2053,-1.5836,-1.2523;2.4046,-.3475,-2.2566;1.9524,-.5319,-.5408;3.406,.1659,1.182;5.0146,.845,.8034;4.6877,-.888,.552;-3.2223,.1195,-.1796;-2.0669,-.5171,-.5647;-1.732,-1.6944,.3454;-1.1837,.161,-.5525;-2.1268,-.8781,-1.6094;-.3626,-2.2016,.2098;-2.467,-2.5037,.1878;-1.8545,-1.3607,1.3812;-.1447,-3.2717,1.1839;-.0833,-2.6337,-1.1499;1.2543,-3.8268,1.2295;-.4007,-2.8668,2.167;-.8283,-4.1176,1.0041;-.7626,-3.433,-1.4859;-.182,-1.7967,-1.8384;.937,-3.0041,-1.2331;2.1864,-2.7843,1.5031;1.286,-4.589,2.0152;1.5136,-4.3295,.2913;3.0545,-3.1875,1.6106;.49,-.757,1.1646;.9077,-.2389,1.8894;1.5507,-.883,2.217;-5.1013,-.9518,-1.0407;-4.5562,-1.6509,-1.7995;-5.8785,-.3796,-.3851;-2.7035,1.5401,.227; Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 16 1 1 1 1 16 1 12 16 16 1 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 0 1 1 1 1 0 1 0 0 0 1 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 3 3 3 4 4 9 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 26 27 30 30 30 31 31 31 32 32 32 35 35 35 38 38 38 39 39 39 40 40 40 46 50 51 53 53 2 6 8 3 56 4 5 9 6 7 10 33 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 50 52 31 53 56 32 33 34 35 36 37 38 39 50 40 41 42 43 44 45 46 47 48 49 51 52 54 55 1.3457 1.323 1.0792 1.367 1.0716 1.3699 1.0778 2.392 1.3709 1.0795 0.9687 2.3014 1.4149 1.5007 1.0969 1.0941 1.5192 1.0897 1.0883 1.493 1.4946 1.4922 1.0862 1.0858 1.0862 1.0867 1.0863 1.0855 1.0858 1.0863 1.0863 2.2578 2.3693 1.3742 2.328 1.5661 1.5253 1.1135 1.107 1.4666 1.1046 1.0951 1.4634 1.4537 1.9301 1.5058 1.0936 1.1023 1.1015 1.0883 1.0887 1.4249 1.095 1.0955 0.9633 0.984 0.9673 1.1669 1.1667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 2 2 6 1 1 3 2 2 2 4 4 5 3 3 6 1 3 10 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 20 31 31 53 30 30 30 32 32 33 31 31 31 35 35 36 32 32 32 38 38 39 35 35 35 40 40 41 35 35 35 43 43 44 38 38 38 46 46 47 40 26 26 35 50 27 30 30 54 2 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 6 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 27 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 46 50 50 50 51 52 53 53 53 56 6 8 8 3 56 56 4 5 9 5 9 9 6 7 7 4 33 33 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 52 53 56 56 32 33 34 33 34 34 35 36 37 36 37 37 38 39 50 39 50 50 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 35 51 51 52 51 54 55 55 30 112.6399 122.1539 125.2058 106.6208 128.7095 124.295 106.0325 121.566 82.2456 132.3937 84.5928 101.5559 110.191 128.1599 121.6489 104.5136 84.4422 102.8085 107.3099 110.4177 110.7967 111.2857 106.0892 111.5911 106.4716 116.7974 110.5986 109.5667 105.7334 105.2759 108.4687 107.2358 111.8993 111.1092 108.6447 108.7794 109.0826 108.7066 108.5443 108.8623 110.2022 110.2599 110.2189 107.789 108.7529 109.1309 110.2372 110.4177 110.4482 109.3562 108.8508 108.1414 110.6796 109.6039 110.1606 149.7439 111.2106 102.3833 141.335 112.0239 112.4402 111.7199 106.8154 108.8603 104.5851 114.6331 109.525 107.7356 110.7808 107.2966 106.4834 109.2888 111.6309 96.1909 112.1268 98.7578 126.8908 115.3418 107.0219 111.1127 109.075 107.3531 106.5949 112.4939 110.2249 110.6475 108.0142 107.9231 107.354 110.1108 107.77 111.2913 110.6428 110.2011 106.7508 107.7401 89.259 103.2336 161.0808 100.4274 94.4611 98.0019 95.9789 166.019 167.8286 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A106 A107 A108 A109 A110 A111 3 19 9 3 19 9 9 26 33 9 26 33 10 50 31 10 50 31 33 10 35 33 10 35 -1 -1 -1 -2 -2 -2 187.2507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 190.9352 185.0183 172.826 184.4903 163.3134 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 6 6 8 8 2 8 1 1 1 56 56 56 1 3 2 2 5 5 9 9 2 4 5 3 7 33 3 3 3 10 10 10 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 15 15 24 24 25 25 15 28 29 20 53 53 53 56 56 56 31 31 56 56 31 53 30 30 30 33 33 33 34 34 34 31 31 31 36 36 36 37 37 37 32 32 32 39 39 39 50 50 50 32 32 32 38 38 38 50 50 50 32 32 38 38 39 39 35 35 35 41 41 41 42 42 42 38 47 48 26 35 50 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 9 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 27 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 40 40 40 50 50 51 2 2 2 2 6 6 3 3 3 3 3 3 56 56 4 4 4 4 4 4 9 9 9 6 6 10 31 31 31 31 31 31 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 50 50 50 50 50 50 27 27 27 52 31 31 31 31 31 31 53 53 53 53 56 56 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 50 50 50 50 50 50 40 40 40 40 40 40 40 40 40 46 46 46 51 51 52 3 56 3 56 4 4 4 5 9 4 5 9 30 30 6 7 6 7 6 7 33 33 33 1 1 11 30 32 34 30 32 34 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 35 51 35 51 35 51 52 52 52 51 32 33 34 32 33 34 54 55 54 55 2 2 35 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-121.8959 -12.0462 168.0283 136.5165 -43.4091 -21.1725 -171.317 -165.243 69.5361 -45.8987 -41.7107 -166.9316 77.6335 70.6991 -54.5218 -169.9567 176.7744 -58.6095 75.2245 -58.6656 65.9504 -160.2156 57.1849 -178.199 -44.365 -175.8553 -54.3109 61.6904 59.8188 -178.6368 -62.6355 -76.0955 45.4488 161.4502 -59.367 61.2482 179.8371 63.6471 -175.7376 -57.1488 -175.6428 -55.0275 63.5614 -130.1924 97.8669 119.1429 -12.7978 -7.1658 -139.1065 57.4181 178.1878 -65.0867 -63.0122 57.7575 174.483 -178.1414 -57.3716 59.3538 174.5192 55.4901 -62.3358 -80.999 49.1771 103.547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00254 0.00027 0.00038 0.00091 0.00113 0.00134 0.00139 0.00185 0.00188 0.00225 0.00245 0.00254 0.00284 0.00291 0.00358 0.00385 0.00407 0.00417 0.00451 0.00470 0.00512 0.00529 0.00557 0.00615 0.00700 0.00919 0.00943 0.01128 0.01170 0.01357 0.01595 0.01686 0.01841 0.02001 0.02122 0.02183 0.02293 0.02483 0.02585 0.03073 0.03380 0.03569 0.03688 0.03783 0.03888 0.03939 0.04091 0.04154 0.04283 0.04396 0.04560 0.04593 0.04621 0.04695 0.04696 0.04717 0.04873 0.04908 0.05004 0.05114 0.05265 0.05568 0.05704 0.05784 0.05918 0.06075 0.06177 0.07021 0.07178 0.07413 0.07509 0.07681 0.07743 0.07820 0.08051 0.08506 0.09495 0.09647 0.09841 0.10168 0.10584 0.10614 0.11382 0.11406 0.11559 0.11640 0.12147 0.12302 0.12596 0.13015 0.13640 0.13737 0.13891 0.14102 0.14496 0.14806 0.16121 0.16416 0.16556 0.16873 0.17140 0.17491 0.18450 0.19356 0.19498 0.19663 0.22449 0.23407 0.24424 0.25405 0.25689 0.26364 0.26566 0.26780 0.28389 0.28844 0.29455 0.30178 0.30268 0.30619 0.30942 0.31872 0.31960 0.32231 0.32285 0.32352 0.32748 0.32861 0.33302 0.33500 0.33770 0.33863 0.34360 0.34704 0.34901 0.34949 0.35255 0.35318 0.35388 0.35445 0.35464 0.35495 0.35578 0.35643 0.35710 0.36426 0.36840 0.37170 0.37314 0.38272 0.38750 0.39641 0.41905 0.43782 0.43876 0.46122 0.49295 0.49709 0.52093 0.55661 0.90802 1.08436 R35 A104 R36 A102 A103 1 0.87009 0.26466 -0.16217 -0.14449 -0.12018 D100 D102 D99 D92 D93 Angle between quadratic step and forces= 74.22 degrees. 1 2 0.00022143 0.00000002 0.00000001 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 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 2.54303 2.50015 2.03945 2.58327 2.02495 2.58879 2.03667 4.52022 2.59067 2.03989 1.83051 4.34909 2.67384 2.83592 2.07291 2.06755 2.87082 2.05922 2.05664 2.82138 2.82432 2.81979 2.05254 2.05193 2.05268 2.05349 2.05286 2.05122 2.05185 2.05282 2.05272 4.26660 4.47731 2.59678 4.39932 2.95952 2.88241 2.10430 2.09194 2.77148 2.08733 2.06938 2.76545 2.74718 3.64733 2.84556 2.06653 2.08306 2.08146 2.05653 2.05735 2.69269 2.06933 2.07016 1.82035 1.85954 1.82789 2.20514 2.20474 1.96594 2.13199 2.18525 1.86088 2.24641 2.16936 1.85062 2.12173 1.43546 2.31071 1.47642 1.77248 1.92320 2.23681 2.12317 1.82411 1.47380 1.79435 1.87291 1.92715 1.93377 1.94230 1.85161 1.94763 1.85828 2.03850 1.93031 1.91230 1.84540 1.83741 1.89314 1.87162 1.95301 1.93922 1.89621 1.89856 1.90385 1.89729 1.89446 1.90000 1.92339 1.92440 1.92368 1.88127 1.89810 1.90469 1.92400 1.92715 1.92769 1.90863 1.89980 1.88742 1.93172 1.91295 1.92267 2.61352 1.94099 1.78693 2.46676 1.95519 1.96245 1.94988 1.86428 1.89997 1.82535 2.00073 1.91157 1.88034 1.93349 1.87268 1.85849 1.90745 1.94833 1.67885 1.95698 1.72365 2.21466 2.01309 1.86788 1.93928 1.90372 1.87366 1.86043 1.96339 1.92379 1.93116 1.88520 1.88361 1.87368 1.92180 1.88094 1.94240 1.93108 1.92337 1.86315 1.88042 1.55786 1.80177 2.81139 1.75279 1.64866 1.71046 1.67515 2.89758 2.92916 3.26814 3.33245 3.22918 3.01638 3.21996 2.85036 -0.00861 -3.03006 3.12926 0.10781 0.00595 -3.13179 0.00741 3.13330 -1.42486 3.03555 -0.12175 1.60328 2.14102 -0.86110 -0.00407 3.13451 -3.12755 0.01104 1.39770 -1.74690 -0.89485 -2.76287 1.21276 -0.00097 -3.13979 -2.69533 0.48940 -1.57046 2.61190 -2.52450 1.69883 -0.40200 2.87381 -1.36317 0.70085 -1.32916 0.78191 2.86796 2.85771 -1.31441 0.77163 0.84074 2.95181 -1.24533 -3.12339 1.08210 -1.05071 1.00450 -1.07320 3.07718 -0.99766 -3.07536 1.07502 -1.05135 3.13957 1.04538 1.06258 -1.02968 -3.12388 3.13308 1.04082 -1.05338 3.01292 0.92707 -1.17691 0.94981 -1.13604 3.04316 -1.11736 3.07998 0.97599 1.16436 -0.94797 -3.03672 -3.06242 1.10843 -0.98031 -0.99673 -3.10906 1.08538 -3.03643 -0.15931 -1.03725 1.83987 1.07751 -2.32856 1.51949 -2.67086 -0.54677 -2.17420 -1.46311 2.72027 0.67397 2.01863 -0.08119 -2.12748 -0.21025 2.93265 2.38266 -0.75763 -0.36953 -2.99005 -2.88403 1.21363 -0.80108 -0.72799 -2.91351 1.35496 1.23393 -0.95158 -2.96630 3.08530 -1.02293 1.31291 -1.02391 1.15105 -2.79629 0.99807 -3.11016 -0.77432 -3.06925 -0.94790 1.07670 1.04404 -3.11780 -1.09320 -1.32812 0.79323 2.81784 -1.03615 1.06898 3.13875 1.11085 -3.06720 -0.99743 -3.06554 -0.96041 1.10935 -2.27229 1.70810 2.07944 -0.22336 -0.12507 -2.42787 1.00213 3.10996 -1.13598 -1.09977 1.00806 3.04530 -3.10915 -1.00132 1.03592 3.04593 0.96848 -1.08797 -1.41370 0.85830 1.80724 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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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0.00008 0.00002 0.00004 0.00007 0.00003 0.00005 0.00008 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00006 -0.00006 -0.00007 -0.00022 -0.00022 -0.00023 -0.00023 -0.00021 -0.00021 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 -0.00011 -0.00014 -0.00013 -0.00013 0.00019 0.00017 0.00017 0.00018 0.00018 -0.00006 2.54303 2.50015 2.03945 2.58327 2.02492 2.58878 2.03667 4.52043 2.59068 2.03989 1.83052 4.34911 2.67385 2.83592 2.07291 2.06755 2.87082 2.05922 2.05664 2.82138 2.82431 2.81979 2.05254 2.05193 2.05268 2.05349 2.05286 2.05123 2.05184 2.05282 2.05272 4.26650 4.47729 2.59678 4.39889 2.95962 2.88242 2.10429 2.09193 2.77147 2.08733 2.06938 2.76544 2.74718 3.64717 2.84557 2.06653 2.08306 2.08146 2.05653 2.05735 2.69269 2.06933 2.07016 1.82035 1.85955 1.82788 2.20516 2.20475 1.96593 2.13199 2.18526 1.86089 2.24643 2.16934 1.85061 2.12172 1.43537 2.31072 1.47642 1.77255 1.92320 2.23681 2.12317 1.82411 1.47379 1.79452 1.87291 1.92715 1.93377 1.94230 1.85161 1.94763 1.85828 2.03850 1.93030 1.91231 1.84539 1.83741 1.89313 1.87162 1.95300 1.93924 1.89621 1.89855 1.90385 1.89729 1.89445 1.90000 1.92339 1.92440 1.92368 1.88127 1.89809 1.90469 1.92401 1.92715 1.92770 1.90865 1.89980 1.88743 1.93171 1.91293 1.92267 2.61356 1.94087 1.78689 2.46675 1.95519 1.96245 1.94986 1.86428 1.89997 1.82537 2.00072 1.91157 1.88034 1.93349 1.87268 1.85849 1.90747 1.94833 1.67885 1.95699 1.72360 2.21469 2.01307 1.86788 1.93929 1.90373 1.87367 1.86043 1.96339 1.92378 1.93117 1.88520 1.88361 1.87368 1.92179 1.88095 1.94239 1.93109 1.92337 1.86315 1.88042 1.55781 1.80177 2.81147 1.75279 1.64896 1.71051 1.67522 2.89745 2.92912 3.26831 3.33235 3.22907 3.01641 3.21984 2.85031 -0.00860 -3.03015 3.12926 0.10771 0.00594 -3.13179 0.00740 3.13328 -1.42485 3.03564 -0.12166 1.60340 2.14104 -0.86121 -0.00407 3.13452 -3.12754 0.01105 1.39762 -1.74698 -0.89479 -2.76282 1.21279 -0.00097 -3.13979 -2.69520 0.48929 -1.57056 2.61181 -2.52465 1.69870 -0.40212 2.87384 -1.36314 0.70088 -1.32926 0.78179 2.86784 2.85760 -1.31453 0.77152 0.84063 2.95169 -1.24545 -3.12352 1.08197 -1.05085 1.00439 -1.07331 3.07706 -0.99777 -3.07547 1.07490 -1.05135 3.13958 1.04538 1.06257 -1.02969 -3.12389 3.13307 1.04081 -1.05339 3.01295 0.92710 -1.17690 0.94984 -1.13601 3.04318 -1.11732 3.08002 0.97603 1.16426 -0.94807 -3.03682 -3.06252 1.10834 -0.98042 -0.99683 -3.10916 1.08527 -3.03642 -0.15924 -1.03720 1.83999 1.07757 -2.32843 1.51913 -2.67122 -0.54714 -2.17370 -1.46334 2.72002 0.67371 2.01867 -0.08115 -2.12746 -0.21007 2.93282 2.38235 -0.75795 -0.36968 -2.98971 -2.88393 1.21374 -0.80099 -0.72788 -2.91339 1.35507 1.23406 -0.95145 -2.96618 3.08533 -1.02288 1.31300 -1.02389 1.15109 -2.79622 0.99810 -3.11011 -0.77423 -3.06928 -0.94793 1.07668 1.04399 -3.11784 -1.09323 -1.32815 0.79320 2.81781 -1.03619 1.06894 3.13870 1.11084 -3.06721 -0.99745 -3.06561 -0.96048 1.10929 -2.27251 1.70788 2.07920 -0.22360 -0.12527 -2.42807 1.00200 3.10984 -1.13610 -1.09990 1.00794 3.04519 -3.10929 -1.00145 1.03579 3.04612 0.96866 -1.08780 -1.41352 0.85848 1.80717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001339 0.000221 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.495247e-09 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 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 3 3 3 4 4 9 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 26 27 30 30 30 31 31 31 32 32 32 35 35 35 38 38 38 39 39 39 40 40 40 46 50 51 53 53 2 6 8 3 56 4 5 9 6 7 10 33 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 50 52 31 53 56 32 33 34 35 36 37 38 39 50 40 41 42 43 44 45 46 47 48 49 51 52 54 55 1.3457 1.323 1.0792 1.367 1.0716 1.3699 1.0778 2.392 1.3709 1.0795 0.9687 2.3014 1.4149 1.5007 1.0969 1.0941 1.5192 1.0897 1.0883 1.493 1.4946 1.4922 1.0862 1.0858 1.0862 1.0867 1.0863 1.0855 1.0858 1.0863 1.0863 2.2578 2.3693 1.3742 2.328 1.5661 1.5253 1.1135 1.107 1.4666 1.1046 1.0951 1.4634 1.4537 1.9301 1.5058 1.0936 1.1023 1.1015 1.0883 1.0887 1.4249 1.095 1.0955 0.9633 0.984 0.9673 1.1669 1.1667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 2 2 6 1 1 3 2 2 2 4 4 5 3 3 6 1 3 10 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 20 31 31 53 30 30 30 32 32 33 31 31 31 35 35 36 32 32 32 38 38 39 35 35 35 40 40 41 35 35 35 43 43 44 38 38 38 46 46 47 40 26 26 35 50 27 30 30 54 2 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 6 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 27 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 46 50 50 50 51 52 53 53 53 56 6 8 8 3 56 56 4 5 9 5 9 9 6 7 7 4 33 33 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 52 53 56 56 32 33 34 33 34 34 35 36 37 36 37 37 38 39 50 39 50 50 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 35 51 51 52 51 54 55 55 30 112.6399 122.1539 125.2058 106.6208 128.7095 124.295 106.0325 121.566 82.2456 132.3937 84.5928 101.5559 110.191 128.1599 121.6489 104.5136 84.4422 102.8085 107.3099 110.4177 110.7967 111.2857 106.0892 111.5911 106.4716 116.7974 110.5986 109.5667 105.7334 105.2759 108.4687 107.2358 111.8993 111.1092 108.6447 108.7794 109.0826 108.7066 108.5443 108.8623 110.2022 110.2599 110.2189 107.789 108.7529 109.1309 110.2372 110.4177 110.4482 109.3562 108.8508 108.1414 110.6796 109.6039 110.1606 149.7439 111.2106 102.3833 141.335 112.0239 112.4402 111.7199 106.8154 108.8603 104.5851 114.6331 109.525 107.7356 110.7808 107.2966 106.4834 109.2888 111.6309 96.1909 112.1268 98.7578 126.8908 115.3418 107.0219 111.1127 109.075 107.3531 106.5949 112.4939 110.2249 110.6475 108.0142 107.9231 107.354 110.1108 107.77 111.2913 110.6428 110.2011 106.7508 107.7401 89.259 103.2336 161.0808 100.4274 94.4611 98.0019 95.9789 166.019 167.8286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A106 A107 A108 A109 A110 3 19 9 3 19 9 26 33 9 26 10 50 31 10 50 33 10 35 33 10 -1 -1 -1 -2 -2 187.2507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 190.9352 185.0183 172.826 184.4903 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 6 6 8 8 2 8 1 1 1 56 56 56 1 3 2 2 5 5 9 9 2 4 5 3 7 33 3 3 3 10 10 10 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 15 15 24 24 25 25 15 28 29 20 53 53 53 56 56 56 31 31 56 56 31 53 30 30 30 33 33 33 34 34 34 31 31 31 36 36 36 37 37 37 32 32 32 39 39 39 50 50 50 32 32 32 38 38 38 50 50 50 32 32 38 38 39 39 35 35 35 41 41 41 42 42 42 38 47 48 26 35 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 9 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 27 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 40 40 40 50 50 2 2 2 2 6 6 3 3 3 3 3 3 56 56 4 4 4 4 4 4 9 9 9 6 6 10 31 31 31 31 31 31 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 50 50 50 50 50 50 27 27 27 52 31 31 31 31 31 31 53 53 53 53 56 56 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 50 50 50 50 50 50 40 40 40 40 40 40 40 40 40 46 46 46 51 51 3 56 3 56 4 4 4 5 9 4 5 9 30 30 6 7 6 7 6 7 33 33 33 1 1 11 30 32 34 30 32 34 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 35 51 35 51 35 51 52 52 52 51 32 33 34 32 33 34 54 55 54 55 2 2 35 36 37 35 36 37 35 36 37 38 39 50 38 39 50 38 39 50 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 26 51 26 51 26 51 46 47 48 46 47 48 46 47 48 49 49 49 52 52 -0.4934 -173.6094 179.2932 6.1772 0.3406 -179.4382 0.4245 179.5247 -81.6386 173.924 -6.9758 91.8609 122.6712 -49.3377 -0.2334 179.5943 -179.1953 0.6324 80.0826 -100.0898 -51.271 -158.3006 69.4861 -0.0556 -179.8964 -154.4308 28.0404 -89.9805 149.6506 -144.6432 97.3359 -23.0329 164.6572 -78.104 40.156 -76.155 44.8002 164.3217 163.7347 -75.3101 44.2114 48.1711 169.1263 -71.3522 -178.957 61.9995 -60.2014 57.5537 -61.4897 176.3094 -57.1617 -176.2052 61.5939 -60.238 179.8843 59.8958 60.8811 -58.9966 -178.9851 179.5121 59.6345 -60.3541 172.6276 53.1175 -67.4322 54.4199 -65.0902 174.3601 -64.0199 176.47 55.9203 66.7129 -54.3148 -173.9912 -175.4638 63.5085 -56.1679 -57.1084 -178.1361 62.1875 -173.9745 -9.128 -59.4299 105.4166 61.7368 -133.4167 87.0602 -153.0293 -31.3278 -124.5722 -83.8298 155.8597 38.6155 115.6588 -4.6517 -121.8959 -12.0462 168.0283 136.5165 -43.4091 -21.1725 -171.317 -165.243 69.5361 -45.8987 -41.7107 -166.9316 77.6335 70.6991 -54.5218 -169.9567 176.7744 -58.6095 75.2245 -58.6656 65.9504 -160.2156 57.1849 -178.199 -44.365 -175.8553 -54.3109 61.6904 59.8188 -178.6368 -62.6355 -76.0955 45.4488 161.4502 -59.367 61.2482 179.8371 63.6471 -175.7376 -57.1488 -175.6428 -55.0275 63.5614 -130.1924 97.8669 119.1429 -12.7978 -7.1658 -139.1065 57.4181 178.1878 -65.0867 -63.0122 57.7575 174.483 -178.1414 -57.3716 59.3538 174.5192 55.4901 -62.3358 -80.999 49.1771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1056 A 936 A 936 1480 1056 96 96 2360.8204788780 56 56 56 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 C14H32N4O6 C1 1 C1 1 C1 1 0.2299055 0.1470047 0.1066697 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1037 1037 1037 1037 1037 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 1 1 -1223.41174313649 -1223.41174314 1 1.218425208327e+03 -7.583893926075e+03 2.781231184696e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761679386 LenY= 14760563194 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 17039 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 8.06D-14 1.00D-09 XBig12= 2.11D+02 4.23D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 8.06D-14 1.00D-09 XBig12= 5.73D+01 2.04D+00. 168 vectors produced by pass 2 Test12= 8.06D-14 1.00D-09 XBig12= 7.26D-01 8.71D-02. 168 vectors produced by pass 3 Test12= 8.06D-14 1.00D-09 XBig12= 8.40D-03 1.09D-02. 168 vectors produced by pass 4 Test12= 8.06D-14 1.00D-09 XBig12= 4.61D-05 7.27D-04. 165 vectors produced by pass 5 Test12= 8.06D-14 1.00D-09 XBig12= 1.94D-07 3.43D-05. 67 vectors produced by pass 6 Test12= 8.06D-14 1.00D-09 XBig12= 3.66D-10 1.06D-06. 4 vectors produced by pass 7 Test12= 8.06D-14 1.00D-09 XBig12= 7.72D-13 4.85D-08. 3 vectors produced by pass 8 Test12= 8.06D-14 1.00D-09 XBig12= 2.27D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1079 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.902 7.309 323.441 9.856 6.704 299.226 358.910 10.398 368.665 10.614 10.124 348.207 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT100953.100S 2025-06-25T04:37:54.000 -19.00424 -19.00287 -18.96938 -18.96832 -18.94309 -18.86947 -14.30538 -14.19272 -14.17190 -14.14617 -10.19578 -10.10219 -10.10199 -10.09289 -10.09154 -10.09008 -10.08828 -10.08039 -10.06572 -10.05649 -10.05587 -10.05533 -10.04951 -10.04811 -1.09069 -1.04841 -1.00174 -0.99780 -0.98040 -0.96144 -0.96052 -0.89736 -0.88144 -0.81682 -0.74254 -0.71147 -0.70757 -0.70454 -0.68900 -0.67018 -0.63244 -0.62283 -0.56970 -0.54867 -0.54319 -0.53742 -0.52503 -0.50446 -0.50180 -0.49841 -0.49383 -0.48477 -0.47605 -0.47232 -0.46366 -0.45161 -0.44969 -0.44567 -0.44388 -0.42284 -0.41383 -0.41116 -0.40119 -0.39872 -0.39547 -0.38901 -0.38162 -0.37881 -0.37540 -0.37481 -0.36543 -0.36449 -0.36343 -0.36273 -0.36092 -0.35660 -0.35597 -0.34497 -0.33734 -0.32899 -0.32024 -0.31742 -0.31114 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1.17756 1.18094 1.18634 1.19392 1.19869 1.20317 1.21502 1.21673 1.22330 1.23970 1.24677 1.26605 1.27255 1.29088 1.30318 1.30797 1.32556 1.33565 1.34139 1.34945 1.35906 1.36855 1.37674 1.38701 1.39093 1.40478 1.40923 1.41022 1.42029 1.42253 1.42538 1.43302 1.44253 1.44633 1.45124 1.45591 1.46678 1.47217 1.47665 1.47938 1.48662 1.49118 1.49768 1.50378 1.50768 1.51178 1.52194 1.52291 1.53195 1.53814 1.53937 1.54481 1.55207 1.56005 1.56346 1.56593 1.56957 1.57514 1.58117 1.58646 1.59018 1.59546 1.60299 1.60914 1.61066 1.61626 1.62006 1.62379 1.63148 1.63582 1.63864 1.64513 1.64929 1.65286 1.65634 1.66003 1.67137 1.67428 1.68101 1.68706 1.69123 1.70599 1.70760 1.71323 1.71982 1.72465 1.72532 1.73850 1.74444 1.74862 1.75548 1.75919 1.77484 1.77493 1.78397 1.80053 1.80289 1.81197 1.82808 1.83862 1.84155 1.85179 1.86589 1.87176 1.87462 1.88843 1.89692 1.89976 1.92185 1.92629 1.92877 1.93527 1.93873 1.94149 1.94770 1.96381 1.97190 1.97469 1.97925 1.98830 1.99444 2.00310 2.00766 2.01888 2.02340 2.03610 2.04308 2.05202 2.07013 2.07688 2.07749 2.08243 2.09298 2.09727 2.10126 2.10925 2.11477 2.12811 2.13034 2.14268 2.14583 2.16001 2.17054 2.17976 2.18394 2.18582 2.20074 2.20284 2.20951 2.21548 2.22329 2.22989 2.23993 2.24578 2.25990 2.26857 2.27162 2.27227 2.28056 2.28965 2.29475 2.29710 2.30377 2.31047 2.31579 2.32957 2.33294 2.34362 2.34606 2.34998 2.36647 2.37519 2.38267 2.38768 2.39625 2.40053 2.41104 2.41822 2.42407 2.42616 2.43108 2.43466 2.43567 2.44514 2.44903 2.45782 2.46121 2.46571 2.47462 2.48067 2.48545 2.50156 2.50601 2.51212 2.52498 2.52565 2.53198 2.54074 2.54317 2.55249 2.56034 2.56984 2.57456 2.58479 2.59183 2.59607 2.59818 2.60446 2.61295 2.61540 2.62251 2.62786 2.63252 2.63935 2.64381 2.64574 2.65500 2.66485 2.67068 2.67633 2.68343 2.68676 2.69059 2.69612 2.70167 2.70806 2.71139 2.71849 2.72454 2.72932 2.73214 2.74979 2.75920 2.76126 2.77033 2.77789 2.78207 2.78906 2.78965 2.79799 2.80517 2.80977 2.81525 2.82212 2.82759 2.82916 2.84079 2.84571 2.85597 2.85896 2.86887 2.87510 2.88221 2.88771 2.89663 2.90099 2.90772 2.91252 2.91923 2.92407 2.92801 2.93923 2.95017 2.95163 2.95352 2.96290 2.97349 2.98263 2.98608 2.98840 2.99250 2.99322 2.99905 3.00290 3.00902 3.01689 3.02593 3.03121 3.03453 3.04493 3.05638 3.06099 3.06779 3.07432 3.07827 3.08876 3.09144 3.10284 3.11180 3.12169 3.13583 3.14012 3.14408 3.15141 3.16200 3.16459 3.17704 3.18603 3.19093 3.19784 3.20443 3.21053 3.21530 3.22375 3.22737 3.23221 3.24410 3.25088 3.25813 3.26695 3.27773 3.28562 3.28616 3.29719 3.30237 3.30291 3.31248 3.32030 3.32958 3.33468 3.33884 3.34828 3.35504 3.36048 3.36680 3.37272 3.37634 3.38423 3.38926 3.39173 3.40325 3.40732 3.41759 3.42192 3.42578 3.43304 3.43626 3.44684 3.45297 3.46185 3.46997 3.47070 3.47668 3.48298 3.48780 3.50017 3.50630 3.51049 3.51547 3.52416 3.52711 3.53375 3.53706 3.54625 3.54699 3.55483 3.56341 3.56655 3.57269 3.57512 3.58403 3.59590 3.60006 3.61420 3.61721 3.61911 3.63488 3.64665 3.65055 3.65925 3.66211 3.67529 3.68032 3.69584 3.69838 3.71504 3.72235 3.73146 3.73674 3.74606 3.74673 3.75554 3.77110 3.78582 3.80077 3.80668 3.81747 3.83365 3.83453 3.83932 3.86921 3.88784 3.89050 3.89568 3.90755 3.91159 3.91610 3.93726 3.95352 3.95894 3.96140 3.96879 3.98376 3.98848 4.00625 4.02633 4.03563 4.04144 4.04753 4.08003 4.09592 4.10883 4.12429 4.12865 4.14643 4.15657 4.17808 4.18883 4.19139 4.20293 4.21131 4.22742 4.23765 4.24862 4.25685 4.27243 4.28779 4.30190 4.31291 4.32404 4.34491 4.36039 4.36370 4.37919 4.38596 4.38627 4.40003 4.41854 4.42846 4.43883 4.45156 4.45682 4.48257 4.51347 4.51868 4.54776 4.56070 4.58147 4.60409 4.63798 4.67008 4.68301 4.70092 4.75294 4.80798 4.81948 4.83400 4.84277 4.86850 4.87957 4.89950 4.90336 4.91240 4.93564 4.96282 4.96605 5.01558 5.04212 5.08678 5.13728 5.14540 5.19191 5.21580 5.22741 5.23752 5.24179 5.25528 5.25997 5.29186 5.29331 5.29707 5.30883 5.32522 5.32670 5.33602 5.35568 5.36492 5.37461 5.38610 5.39578 5.39723 5.39921 5.40875 5.41152 5.42858 5.43318 5.43550 5.44383 5.45875 5.46368 5.50457 5.51248 5.51744 5.52501 5.53640 5.54087 5.54708 5.55951 5.56487 5.58314 5.59364 5.59731 5.62181 5.62357 5.64252 5.64717 5.67900 5.69467 5.72292 5.74267 5.78235 5.78982 5.82188 5.85369 5.86488 5.88604 5.89131 5.91465 5.91665 5.92147 5.93340 5.96357 6.01253 6.03503 6.05224 6.06027 6.10577 6.12201 6.13069 6.16108 6.19113 6.24672 6.25602 6.29122 6.35000 6.40741 6.41726 6.42769 6.44312 6.46086 6.47631 6.54187 6.54402 6.56341 6.59931 6.63158 6.63731 6.67510 6.68470 6.72840 6.80637 6.87564 6.88434 6.89394 6.90361 6.91598 7.01015 7.07378 7.09826 7.11822 7.13832 7.18130 7.19421 7.22942 7.24057 7.32239 7.35731 7.36497 7.38434 7.57910 7.75800 22.51874 22.52665 22.53999 22.57392 22.58538 22.60169 22.62250 22.63137 22.67348 22.73771 22.77052 22.95272 22.98602 24.04410 32.38529 32.57456 32.71611 32.78871 43.99973 44.06295 44.13100 44.17266 44.22631 44.29146 1-A. 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 46 47 48 49 50 51 52 53 54 55 56 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H C O O H 0.358584 -0.419418 -0.060486 0.007723 0.129216 -0.697498 0.112475 0.123313 0.314658 -0.570628 0.042677 0.026875 0.065755 0.110587 0.169324 0.112690 0.118750 -0.134274 -0.194304 -0.191204 0.127508 0.121740 0.125827 0.129942 0.140951 0.040094 0.117065 0.134892 0.127467 -0.890031 0.099585 0.070702 -0.010651 0.027924 -0.286588 0.051392 0.059978 0.026164 -0.213810 0.117316 0.083233 0.055573 0.080600 0.104150 0.099829 -0.628636 0.052029 0.061132 0.373911 0.283962 -0.703529 0.367698 0.815494 -0.465192 -0.460259 0.337720 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 10 11 12 15 18 19 20 30 31 32 35 38 39 40 46 51 53 54 55 C N C C N O C C N C C C O C C N C C C O O C O O 0.481897 -0.081698 0.068731 0.120199 -0.697498 -0.255970 0.219019 0.258315 0.169324 0.240801 0.116683 0.188220 -0.890031 0.116858 0.182072 -0.286588 0.164970 0.070770 0.230478 -0.254725 -0.051868 0.815494 -0.465192 -0.460259 0.00000 1.23187043e+01 -3.58890708e+00 -1.12720960e+00 3.23902035e+02 7.30877744e+00 3.23440806e+02 9.85627948e+00 6.70436841e+00 2.99225850e+02 -67.8732 -4.2943 -0.0010 -0.0001 0.0005 9.0160 9.8252 24.8390 31.7777 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -67.7928 23.4499 31.6842 35.6973 38.4892 43.5023 49.1734 52.7781 57.4895 58.5791 64.7726 71.2830 77.8666 85.4390 90.4230 100.9294 110.7745 115.3185 129.7770 150.5499 164.6240 175.5790 177.7984 182.7078 208.6915 220.3546 236.9768 238.1612 257.2317 284.1222 284.9874 289.2706 314.3016 336.6973 339.2029 356.3944 378.1291 382.7801 394.0288 419.9569 428.5065 435.0723 443.0952 449.9475 465.3407 468.0664 542.6873 549.9186 596.3346 649.1554 674.0631 686.5585 715.7782 781.2415 784.7591 796.7211 824.0504 838.1242 860.3899 872.1422 890.8322 896.2997 904.6090 916.0468 951.8263 959.6294 968.9376 1017.7647 1031.1221 1056.9578 1067.4680 1072.4623 1082.9903 1088.3556 1099.3182 1107.7005 1110.2342 1111.7892 1119.5902 1147.3347 1152.5063 1154.7472 1168.5060 1189.9603 1195.0997 1210.4959 1221.7115 1223.2107 1238.0417 1254.5060 1271.8516 1280.7728 1283.3036 1287.1870 1293.2687 1304.8568 1323.0465 1336.8813 1341.3106 1352.4784 1353.0401 1375.9321 1398.8865 1410.3421 1417.2143 1434.2123 1438.7533 1450.5854 1451.0688 1455.6160 1461.1346 1461.3356 1468.1152 1469.0409 1473.3354 1474.6236 1476.9474 1480.4249 1486.6055 1489.8724 1491.7739 1492.4685 1493.7458 1498.5270 1509.6941 1514.7603 1520.6931 1573.4005 1666.4291 2338.1834 2500.9355 2836.1449 2898.6813 2932.2713 2960.1885 2963.1497 3018.7826 3021.9641 3055.1106 3062.0044 3078.0932 3078.5220 3083.6819 3086.2536 3088.5538 3098.6912 3109.5181 3157.1967 3167.8977 3199.7845 3201.1719 3203.9620 3207.3415 3208.7999 3210.5494 3230.0291 3239.3916 3263.5671 3396.1786 3712.2247 3764.6452 3802.9021 10.5705 5.6797 5.4275 5.7200 4.5334 10.4896 5.7600 5.6543 4.8320 7.3135 3.6746 3.4206 3.8467 3.5700 3.8614 3.8826 3.5302 4.9776 5.5863 3.1314 4.4820 5.5060 2.6580 4.5518 2.0370 2.5704 1.7471 1.3955 1.3925 3.4392 1.3608 1.5310 1.4086 2.1609 1.6686 1.1982 2.2129 2.1877 1.9491 1.8258 2.2522 1.5222 1.5672 1.4502 1.8363 2.8294 12.2217 2.3032 2.6488 3.7878 12.7389 3.6351 3.1878 1.2079 1.0505 1.2964 2.1896 1.3691 1.3429 2.6843 2.3639 2.3670 4.3124 5.8898 2.3190 2.4294 2.6221 2.0532 2.3737 2.6021 1.6292 2.0485 1.2090 1.5361 3.0093 2.2922 1.5236 2.2479 2.3149 1.4831 1.4728 1.5353 1.7796 2.3425 2.2769 1.4081 1.3544 1.3236 1.3655 1.7319 1.3104 1.8391 1.8458 1.3139 1.5128 1.1568 1.0847 1.2339 4.0086 2.7154 2.0297 1.2060 1.3180 1.2465 1.3647 1.1322 1.1472 1.0455 1.1861 1.0931 1.2026 1.2804 1.0537 1.4457 1.0966 2.3077 1.1479 1.0943 1.0900 1.0618 1.0714 1.0950 1.0778 1.1144 1.0937 2.8034 1.0783 1.9598 1.0821 12.8331 1.1432 1.0680 1.0831 1.0701 1.0681 1.0573 1.0651 1.0593 1.0906 1.1004 1.0912 1.0961 1.0317 1.0334 1.0336 1.0644 1.0785 1.1030 1.1068 1.1079 1.1081 1.1082 1.1081 1.1082 1.1079 1.0914 1.0965 1.1042 1.0636 1.0664 1.0642 1.0665 0.0286 0.0018 0.0032 0.0043 0.0040 0.0117 0.0082 0.0093 0.0094 0.0148 0.0091 0.0102 0.0137 0.0154 0.0186 0.0233 0.0255 0.0390 0.0554 0.0418 0.0716 0.1000 0.0495 0.0895 0.0523 0.0735 0.0578 0.0466 0.0543 0.1636 0.0651 0.0755 0.0820 0.1443 0.1131 0.0897 0.1864 0.1889 0.1783 0.1897 0.2437 0.1698 0.1813 0.1730 0.2343 0.3652 2.1207 0.4104 0.5550 0.9405 3.4102 1.0095 0.9623 0.4344 0.3812 0.4849 0.8760 0.5666 0.5857 1.2030 1.1053 1.1204 2.0792 2.9119 1.2378 1.3181 1.4504 1.2531 1.4869 1.7127 1.0938 1.3882 0.8355 1.0721 2.1427 1.6571 1.1065 1.6371 1.7096 1.1503 1.1526 1.2062 1.4316 1.9543 1.9161 1.2156 1.1910 1.1669 1.2331 1.6059 1.2489 1.7775 1.7910 1.2827 1.4907 1.1605 1.1187 1.2993 4.2491 2.9265 2.1893 1.3452 1.5197 1.4609 1.6149 1.3721 1.3991 1.2962 1.4714 1.3646 1.5127 1.6110 1.3381 1.8383 1.4025 2.9566 1.4753 1.4130 1.4192 1.3887 1.4048 1.4371 1.4169 1.4745 1.4686 3.7899 1.4692 2.8585 1.7706 41.3370 4.2128 5.0614 5.3619 5.4209 5.5146 5.4697 5.7190 5.6994 5.9976 6.0787 6.0915 6.1207 5.7801 5.7993 5.8091 6.0215 6.1438 6.4777 6.5443 6.6832 6.6902 6.7024 6.7160 6.7226 6.7281 6.7089 6.7792 6.9290 7.2280 8.6588 8.8862 9.0875 173.5149 4.3990 5.8933 4.4315 1.1416 1.5815 7.3705 5.3631 3.8781 7.2882 3.1850 4.8850 3.7059 20.4193 11.4029 2.0355 0.6598 23.1272 2.9461 0.8972 19.5187 37.6051 13.1584 50.2275 27.7499 105.2005 140.1450 5.0565 5.9612 212.5602 20.8465 19.2739 2.3944 8.5748 6.9998 82.7443 2.1104 23.3825 25.5329 91.6729 11.5456 52.0896 59.2698 70.8504 32.8122 14.5842 262.7868 3.2167 27.5150 3.7201 37.7139 32.1445 4.1259 65.0776 209.5080 16.7200 6.5726 57.2839 6.8475 34.5388 80.2876 7.6223 92.5501 25.9874 73.0906 47.3772 57.1349 20.8678 71.4077 6.8117 2.4056 36.8536 1.2559 31.5949 116.3302 171.7306 21.6973 135.4341 143.9929 10.6636 35.3496 22.2632 69.6091 13.4730 17.4901 73.8635 11.3727 9.3956 13.4149 0.2072 3.8507 49.1218 0.9165 17.3159 22.4776 40.1658 7.8115 60.6891 83.1614 11.5158 36.9788 15.7958 4.4021 9.2261 34.4972 1.1642 0.9687 9.3812 1.3102 5.1883 3.5175 3.3080 4.7358 17.3672 5.1905 41.2076 12.8633 0.8191 36.8920 17.7182 55.8056 12.9905 25.7825 1.8952 20.5357 31.7361 11.5521 25.5766 255.5290 1122.4627 3805.9952 408.9698 155.8787 201.2555 80.9174 215.0667 64.4185 93.9987 72.0223 23.8947 11.4189 81.6105 12.3588 10.0446 13.5176 15.2469 48.7040 23.3183 4.1414 3.5437 3.9952 3.4638 0.3657 4.3233 3.4100 10.5724 1.9060 2.4911 1087.1765 384.3186 163.4516 70.5233 -0.10 -0.03 -0.02 -0.12 -0.03 -0.02 -0.10 -0.08 -0.04 -0.06 -0.10 -0.05 -0.12 -0.08 -0.05 -0.06 -0.07 -0.03 -0.03 -0.13 -0.06 -0.11 -0.00 -0.01 -0.03 -0.03 -0.01 -0.03 -0.04 -0.01 -0.03 -0.02 -0.02 -0.03 -0.01 -0.02 -0.05 -0.02 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.04 0.00 -0.03 -0.01 0.00 -0.01 -0.00 -0.02 -0.00 -0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.01 -0.02 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.03 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.02 0.01 0.01 -0.00 -0.19 -0.19 0.02 -0.14 -0.12 0.00 -0.05 -0.06 0.03 -0.22 -0.03 -0.04 -0.17 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