Gaussian 16 GINC-C0148 OSASU81 Checking optimization ES64L-G16RevC.02 13-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 56 56 96 96 936 (5D, 7F) def2TZVP 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 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)] 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)] 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;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6353,3.5494,.4925;-.2242,2.8162,-.2423;.4814,2.5604,-1.3894;1.7206,3.1468,-1.2823;.0538,1.9878,-2.2004;1.8224,3.7808,-.0726;2.5332,3.1528,-1.9959;.377,3.9091,1.4811;-1.9241,2.2986,-.4545;-2.7894,1.8663,-.6737;-2.506,.5384,-1.0478;-3.7535,-.3006,-.9903;-2.1504,.4818,-2.0855;-1.7044,.1094,-.4328;-4.1609,-.8116,.382;-4.6028,.2753,-1.3564;-3.6488,-1.1917,-1.6057;-5.5203,-1.4131,.2531;-4.2108,.2857,1.3917;-3.2147,-1.865,.8504;-6.2191,-.6346,-.0386;-5.8072,-1.835,1.212;-5.4875,-2.1912,-.5042;-4.6098,-.1267,2.3145;-4.8571,1.0752,1.0212;-3.2066,.6641,1.5554;-2.2185,-1.4423,.9384;-3.2183,-2.6806,.1332;-3.5498,-2.2179,1.8215;-.5749,1.4303,1.1243;-.5957,.7975,1.8723;.3484,-.2178,1.601;1.6938,.3811,1.2496;.0129,-.8654,.778;.4021,-.8423,2.4949;2.7397,-.6284,.9785;2.0417,1.0409,2.0512;1.5888,.9849,.3461;3.83,-.0096,.1859;3.216,-1.2783,2.2058;4.9906,-.9204,-.0896;3.3801,.3264,-.7492;4.1889,.8752,.7208;3.7827,-.5713,2.8154;2.3666,-1.6387,2.7791;3.8447,-2.1289,1.957;4.5214,-2.069,-.7742;5.7103,-.359,-.6954;5.5042,-1.1971,.8375;5.2746,-2.647,-.936;2.1166,-1.7048,.1351;1.4091,-2.7383,-.6964;.8755,-3.231,-.0566;.2559,-1.8113,-1.6309;-.8096,-2.3629,-1.5762;.8501,-.8786,-2.092; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1764504/Gau-3417464.inp" -scrdir="/tmp/slurmtmp.1764504/" 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 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 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 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 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 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 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 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 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 1056 A 936 A 1480 1056 2416.9703824399 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 146 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04356 0.00027 0.00076 0.00119 0.00193 0.00239 0.00281 0.00296 0.00328 0.00362 0.00429 0.00459 0.00481 0.00572 0.00620 0.00645 0.00759 0.00896 0.01051 0.01090 0.01212 0.01323 0.01496 0.01570 0.01695 0.01784 0.01964 0.02116 0.02442 0.02960 0.03058 0.03412 0.03693 0.03719 0.03870 0.03932 0.04044 0.04211 0.04514 0.04569 0.04575 0.04584 0.04617 0.04639 0.04677 0.04690 0.04721 0.04777 0.04851 0.04941 0.04976 0.05012 0.05302 0.05485 0.05536 0.05702 0.05757 0.06102 0.06217 0.06815 0.07303 0.07536 0.07603 0.07743 0.08113 0.08872 0.10156 0.10352 0.10425 0.10484 0.10570 0.11337 0.11907 0.12018 0.12333 0.12512 0.12568 0.12779 0.12902 0.13717 0.13781 0.14063 0.14528 0.15034 0.15339 0.15654 0.16050 0.16281 0.16887 0.17149 0.17231 0.17503 0.17923 0.18045 0.18808 0.18983 0.19390 0.19688 0.21507 0.23030 0.23360 0.24353 0.24596 0.24880 0.25299 0.25882 0.26744 0.26975 0.28120 0.28965 0.29857 0.29919 0.29983 0.31108 0.31787 0.32391 0.32477 0.32516 0.32670 0.32725 0.32876 0.33331 0.33507 0.33533 0.33941 0.34202 0.34237 0.34424 0.34674 0.34891 0.35218 0.35240 0.35329 0.35381 0.35419 0.35480 0.35519 0.35543 0.35583 0.35593 0.35629 0.35722 0.36099 0.36430 0.36774 0.38646 0.39014 0.40120 0.40487 0.40668 0.42273 0.43587 0.45553 0.45975 0.50298 0.50760 0.52090 0.53779 0.72202 0.91545 0.91968 0.97059 9.065595497e-13 -1.67478788e-08 Linear search 1 2 0.00021774 0.00000035 0.00000009 0.00000002 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 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 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 2.54661 2.52298 2.04697 2.59012 3.36944 3.78558 2.59846 2.04282 2.58778 2.04379 1.87602 4.26401 2.66042 2.84239 2.07564 2.07466 2.87161 2.05865 2.05615 2.82017 2.81971 2.81812 2.05237 2.05230 2.05284 2.05344 2.05138 2.05090 2.05160 2.05254 2.05256 1.84953 2.67274 2.86348 2.07605 2.06305 2.79664 2.07117 2.06463 2.80417 2.77424 2.56824 2.83673 2.06269 2.07034 2.06521 2.05465 2.05554 2.67912 2.07072 2.07043 1.82026 2.21636 1.82683 3.34181 2.26006 2.25579 2.01595 2.12499 2.14212 1.80223 2.55286 1.66146 1.91398 2.15230 1.89586 2.12125 2.26606 1.91037 2.25005 2.12275 1.80035 2.10295 1.87120 1.92652 1.94482 1.94716 1.84929 1.94537 1.84709 2.03122 1.91645 1.93447 1.84694 1.83440 1.89371 1.87609 1.95263 1.92935 1.90150 1.89767 1.90551 1.89640 1.89723 1.89815 1.92394 1.92406 1.92346 1.88415 1.90052 1.90483 1.92582 1.92262 1.92516 1.90898 1.89819 1.89098 1.92709 1.91407 1.92404 2.95440 2.46248 1.87986 1.93037 1.93717 1.85837 1.91621 1.95525 1.86507 1.99308 1.92205 1.89399 1.91029 1.86645 1.87347 1.88443 1.94441 1.89139 1.96120 1.93419 1.84754 2.01010 1.85967 1.90304 1.92161 1.89121 1.87373 1.94476 1.91219 1.91754 1.89899 1.90799 1.88117 1.91036 1.87172 1.93920 1.94201 1.93683 1.86251 1.88186 1.89859 1.86452 1.87786 1.84498 2.56020 2.99527 3.15857 3.76311 3.26420 3.17957 4.25150 -0.00488 -2.92451 2.19459 -3.13038 0.23318 -0.93090 0.00459 3.12991 0.00303 -3.13392 3.01443 -0.12251 -1.83724 1.30900 -2.36954 0.94808 -0.26003 1.65277 -0.00048 -3.13779 3.13596 -0.00135 -0.00231 3.13537 1.37896 -1.01073 -0.30588 2.88157 -1.35184 0.70851 -1.41250 0.68430 2.77632 2.76282 -1.42356 0.66846 0.76159 2.85839 -1.33277 2.98736 0.90055 -1.22709 0.85366 -1.23315 2.92240 -1.14850 3.04788 0.92024 -1.10012 3.08904 0.99457 1.01901 -1.07501 3.11370 3.09402 1.00000 -1.09447 3.03789 0.94684 -1.15563 0.96608 -1.12497 3.05575 -1.10402 3.08811 0.98564 1.08888 -1.01702 -3.10856 -3.13876 1.03853 -1.05301 -1.06626 3.11103 1.01949 -1.43519 2.07317 0.87443 -1.25695 3.00268 -3.11520 1.01066 -1.03534 -0.97158 -3.12890 1.10828 1.09772 -1.05960 -3.10560 2.84952 -1.27225 0.75346 -1.27003 0.89139 2.91710 0.75416 2.91558 -1.34189 3.01936 -1.12759 0.88965 0.86812 3.00436 -1.26159 -1.19491 0.94133 2.95857 -1.15777 0.94462 3.00812 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1.92583 1.92261 1.92517 1.90897 1.89819 1.89099 1.92708 1.91407 1.92405 2.95427 2.46273 1.87992 1.93039 1.93719 1.85835 1.91621 1.95524 1.86507 1.99308 1.92205 1.89400 1.91028 1.86644 1.87348 1.88442 1.94441 1.89139 1.96122 1.93418 1.84754 2.01010 1.85965 1.90305 1.92161 1.89121 1.87372 1.94477 1.91219 1.91754 1.89899 1.90799 1.88116 1.91036 1.87172 1.93920 1.94201 1.93683 1.86251 1.88187 1.89859 1.86453 1.87786 1.84496 2.56022 2.99514 3.15856 3.76312 3.26431 3.17958 4.25147 -0.00490 -2.92430 2.19468 -3.13037 0.23342 -0.93079 0.00460 3.12990 0.00305 -3.13390 3.01434 -0.12260 -1.83722 1.30902 -2.36955 0.94826 -0.26120 1.65162 -0.00049 -3.13780 3.13594 -0.00136 -0.00232 3.13536 1.37893 -1.01058 -0.30582 2.88136 -1.35206 0.70827 -1.41260 0.68419 2.77621 2.76274 -1.42365 0.66837 0.76150 2.85829 -1.33288 2.98736 0.90055 -1.22709 0.85369 -1.23313 2.92242 -1.14847 3.04790 0.92027 -1.10013 3.08904 0.99457 1.01900 -1.07502 3.11370 3.09402 1.00000 -1.09447 3.03793 0.94687 -1.15561 0.96612 -1.12494 3.05577 -1.10400 3.08813 0.98566 1.08876 -1.01712 -3.10867 -3.13888 1.03843 -1.05312 -1.06637 3.11093 1.01938 -1.43386 2.07305 0.87443 -1.25697 3.00266 -3.11526 1.01062 -1.03541 -0.97161 -3.12892 1.10824 1.09768 -1.05962 -3.10565 2.84955 -1.27221 0.75352 -1.27000 0.89143 2.91716 0.75419 2.91562 -1.34184 3.01924 -1.12771 0.88951 0.86800 3.00423 -1.26174 -1.19504 0.94119 2.95841 -1.15756 0.94483 3.00832 0.95970 3.06209 -1.15760 3.07320 -1.10759 0.95591 0.66165 -1.41006 2.73929 1.03081 3.13963 -1.11429 -1.07184 1.03698 3.06625 -3.11629 -1.00747 1.02180 3.13555 1.06999 -1.00113 -2.38760 0.76729 -0.35588 2.79901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001031 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.374774e-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 1 1 1 2 2 2 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 30 31 32 32 32 33 33 33 36 36 36 39 39 39 40 40 40 41 41 41 47 51 52 52 54 54 2 6 8 3 9 30 4 5 6 7 10 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 51 41 42 43 44 45 46 47 48 49 50 52 53 54 55 56 1.3476 1.3351 1.0832 1.3706 1.783 2.0032 1.375 1.081 1.3694 1.0815 0.9927 2.2564 1.4078 1.5041 1.0984 1.0979 1.5196 1.0894 1.0881 1.4924 1.4921 1.4913 1.0861 1.086 1.0863 1.0866 1.0855 1.0853 1.0857 1.0862 1.0862 0.9787 1.4144 1.5153 1.0986 1.0917 1.4799 1.096 1.0926 1.4839 1.4681 1.3591 1.5011 1.0915 1.0956 1.0929 1.0873 1.0877 1.4177 1.0958 1.0956 0.9632 1.1728 0.9667 1.7684 1.196 1.1937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 1 3 3 2 2 4 3 3 6 1 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 2 9 30 31 31 31 33 33 34 32 32 32 36 36 37 33 33 33 39 39 40 36 36 36 41 41 42 36 36 36 44 44 45 39 39 39 47 47 48 41 51 53 52 52 55 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 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 30 30 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 47 52 52 54 54 54 6 8 8 3 9 30 9 30 4 5 5 6 7 7 4 30 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 31 31 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 51 40 51 51 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 54 54 55 56 56 115.5056 121.7532 122.7344 103.2601 146.268 95.1948 109.663 123.3176 108.6247 121.5387 129.8359 109.4563 128.9186 121.6246 103.1526 120.4902 107.2117 110.3814 111.4302 111.564 105.9563 111.4616 105.8307 116.3802 109.8047 110.8367 105.822 105.1034 108.5017 107.4923 111.8775 110.5438 108.9478 108.7282 109.1774 108.6555 108.703 108.7558 110.2336 110.2402 110.2062 107.9539 108.8918 109.139 110.3415 110.158 110.3038 109.3764 108.7584 108.3452 110.4141 109.6679 110.2391 169.2745 141.0899 107.708 110.6022 110.9918 106.4765 109.791 112.0278 106.8607 114.1953 110.1251 108.5177 109.4513 106.9398 107.3418 107.97 111.4064 108.3685 112.3686 110.8211 105.856 115.1701 106.5512 109.036 110.1003 108.3581 107.3566 111.4268 109.5603 109.8672 108.8041 109.3195 107.7829 109.4554 107.2414 111.1077 111.2689 110.972 106.714 107.8229 108.781 106.8291 107.5936 105.7095 146.6884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A99 A100 A101 A102 A103 2 36 51 2 36 9 51 52 9 51 10 52 53 10 52 14 5 54 14 5 -1 -1 -1 -2 -2 171.6165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.973 215.6101 187.0246 182.1761 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 6 6 6 8 8 8 2 8 1 1 9 9 30 30 1 3 1 3 2 2 5 5 3 7 2 30 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 2 9 30 30 30 31 31 31 34 34 34 35 35 35 32 32 32 37 37 37 38 38 38 33 33 33 40 40 40 51 51 51 33 33 33 39 39 39 51 51 51 33 39 40 36 36 36 42 42 42 43 43 43 39 48 49 51 51 53 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 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 30 30 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 41 41 41 52 52 52 2 2 2 2 2 2 6 6 3 3 3 3 3 3 10 10 30 30 4 4 4 4 6 6 10 10 30 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 31 31 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 52 52 52 41 41 41 41 41 41 41 41 41 47 47 47 54 54 54 3 9 30 3 9 30 4 4 4 5 4 5 4 5 11 11 31 31 6 7 6 7 1 1 30 11 31 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 32 32 33 34 35 36 37 38 36 37 38 36 37 38 39 40 51 39 40 51 39 40 51 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 54 54 54 47 48 49 47 48 49 47 48 49 50 50 50 55 56 55 -0.2797 -167.562 125.7409 -179.3574 13.3604 -53.3368 0.2627 179.3303 0.1735 -179.5603 172.7142 -7.0196 -105.2659 75.0003 -135.7649 54.3211 -14.8987 94.6969 -0.0275 -179.7822 179.6771 -0.0776 -0.1325 179.6434 79.0084 -57.9103 -17.5256 165.1019 -77.4548 40.5944 -80.9305 39.2075 159.0716 158.2982 -81.5639 38.3002 43.6358 163.7737 -76.3622 171.1634 51.598 -70.3069 48.9113 -70.6541 167.4411 -65.8042 174.6304 52.7256 -63.0325 176.9891 56.9849 58.3847 -61.5937 178.4021 177.2744 57.2959 -62.7082 174.0584 54.2499 -66.2127 55.3525 -64.4559 175.0814 -63.2559 176.9357 56.473 62.388 -58.2709 -178.1071 -179.8376 59.5034 -60.3327 -61.0922 178.2488 58.4126 -82.2303 118.7836 50.101 -72.0179 172.0406 -178.4881 57.9067 -59.3208 -55.6677 -179.2728 63.4997 62.8948 -60.7104 -177.9379 163.2653 -72.8948 43.1702 -72.7672 51.0727 167.1377 43.2103 167.0502 -76.8848 172.9966 -64.6061 50.973 49.7396 172.137 -72.284 -68.4631 53.9343 169.5133 -66.3353 54.1227 172.3528 54.975 175.433 -66.3369 176.0701 -63.4718 54.7583 37.9155 -80.7865 156.9552 59.0633 179.8898 -63.8414 -61.4105 59.416 175.6847 -178.5488 -57.7223 58.5464 179.6523 61.3043 -57.3623 -136.8126 43.949 -20.4057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.2822153 0.1460995 0.1200532 -18.96833 -18.96710 -18.96141 -18.95763 -18.95625 -18.94719 -14.30380 -14.24385 -14.13591 -14.12657 -10.18782 -10.09798 -10.09623 -10.09467 -10.09409 -10.09176 -10.09080 -10.08785 -10.08218 -10.07840 -10.07512 -10.05173 -10.02943 -10.02762 -1.05682 -0.99862 -0.99273 -0.99080 -0.98814 -0.97519 -0.94330 -0.92311 -0.92047 -0.77640 -0.73602 -0.73156 -0.70644 -0.70434 -0.70346 -0.65824 -0.65069 -0.62740 -0.58404 -0.56647 -0.55691 -0.50933 -0.50357 -0.49775 -0.49549 -0.49384 -0.48979 -0.47966 -0.47183 -0.46923 -0.46763 -0.45017 -0.44662 -0.43898 -0.43346 -0.42015 -0.41490 -0.40919 -0.40791 -0.40009 -0.39467 -0.39250 -0.38896 -0.37623 -0.37097 -0.36805 -0.36370 -0.36334 -0.36174 -0.36060 -0.35794 -0.35388 -0.35228 -0.34782 -0.34352 -0.33428 -0.32976 -0.32719 -0.31134 -0.30472 -0.29101 -0.27380 -0.26212 -0.25808 -0.25057 -0.24680 -0.24409 -0.23938 -0.23195 -0.21995 -0.21256 -0.17847 0.01342 0.02827 0.03194 0.03828 0.04397 0.04870 0.04936 0.05976 0.06504 0.06654 0.06868 0.07116 0.07489 0.08143 0.08222 0.08497 0.08929 0.09376 0.09677 0.10237 0.10418 0.11050 0.11098 0.11552 0.11833 0.12289 0.12543 0.12684 0.12880 0.13160 0.13386 0.13980 0.14119 0.14422 0.14875 0.15043 0.15529 0.15745 0.15992 0.16343 0.17361 0.17706 0.17919 0.18525 0.18782 0.19482 0.19804 0.20170 0.20620 0.20947 0.22239 0.22784 0.23158 0.23642 0.24495 0.24602 0.25389 0.25719 0.26119 0.26247 0.26916 0.26953 0.27306 0.27744 0.27999 0.28411 0.29496 0.29604 0.30013 0.30711 0.31021 0.31335 0.31840 0.32430 0.32728 0.33262 0.33709 0.33999 0.34326 0.34472 0.34948 0.35616 0.35859 0.36241 0.36374 0.36639 0.37392 0.37559 0.37944 0.38153 0.38539 0.38994 0.39328 0.39569 0.39680 0.40077 0.40245 0.40452 0.41096 0.41298 0.41592 0.41927 0.42152 0.42455 0.42673 0.42954 0.43081 0.43221 0.43492 0.44115 0.44306 0.44872 0.45292 0.46116 0.46239 0.46734 0.47219 0.47563 0.47749 0.47992 0.48313 0.48781 0.49005 0.49557 0.50225 0.50570 0.50717 0.51383 0.51814 0.52029 0.52661 0.52949 0.53443 0.53886 0.54119 0.55181 0.55607 0.55975 0.56541 0.57084 0.57274 0.58035 0.58725 0.59792 0.59983 0.60762 0.61258 0.61435 0.61946 0.62865 0.63792 0.63844 0.64025 0.64658 0.66001 0.66257 0.66774 0.67366 0.67877 0.68143 0.68902 0.69259 0.70148 0.70854 0.71252 0.71640 0.72026 0.72300 0.74037 0.74159 0.74240 0.74763 0.75273 0.77201 0.77435 0.77898 0.78732 0.79505 0.80105 0.80928 0.81122 0.81455 0.82360 0.82775 0.83136 0.83720 0.84542 0.84937 0.85261 0.86303 0.86932 0.87159 0.87760 0.88636 0.89110 0.89550 0.89955 0.90239 0.90947 0.91533 0.92308 0.94077 0.94614 0.95652 0.96215 0.96369 0.96527 0.97421 0.98655 0.98900 0.99119 0.99996 1.01217 1.01553 1.02206 1.03957 1.04752 1.06043 1.06653 1.06947 1.07752 1.08241 1.08617 1.09566 1.09714 1.11209 1.11587 1.11695 1.12772 1.13144 1.13869 1.14118 1.14931 1.15517 1.17141 1.17755 1.18317 1.19211 1.19954 1.20904 1.21097 1.21510 1.23204 1.24233 1.24508 1.25051 1.26642 1.27041 1.28576 1.29662 1.32292 1.32653 1.33123 1.35727 1.36431 1.37210 1.38396 1.39446 1.40200 1.41083 1.41369 1.42264 1.42569 1.42799 1.43971 1.44512 1.44578 1.45152 1.45883 1.46999 1.47660 1.48101 1.49062 1.49198 1.49596 1.50409 1.50659 1.51462 1.51690 1.52439 1.52860 1.53376 1.53847 1.54079 1.54481 1.54697 1.55286 1.55775 1.56333 1.56734 1.57277 1.57651 1.57947 1.58161 1.58569 1.58919 1.59649 1.59713 1.60320 1.60666 1.61136 1.61593 1.62184 1.62989 1.63111 1.63850 1.64779 1.65030 1.65527 1.66059 1.67013 1.67206 1.68306 1.68376 1.69046 1.70618 1.70881 1.72114 1.72226 1.72400 1.73203 1.74786 1.75464 1.75561 1.76202 1.76567 1.77240 1.77753 1.78940 1.79114 1.79683 1.80709 1.81303 1.83462 1.83880 1.85246 1.85420 1.86390 1.87556 1.88473 1.88566 1.89793 1.90312 1.90522 1.91222 1.92173 1.92764 1.93142 1.94630 1.95046 1.96734 1.97404 1.98086 1.98570 1.99617 2.00874 2.01556 2.02703 2.02851 2.03836 2.03846 2.04619 2.05305 2.06923 2.07049 2.07856 2.08654 2.09786 2.10134 2.11253 2.11627 2.11845 2.12213 2.12908 2.13904 2.14836 2.15050 2.15414 2.16498 2.17543 2.18631 2.19348 2.20125 2.21145 2.21765 2.22495 2.23005 2.23488 2.24380 2.24601 2.26153 2.26977 2.27260 2.28331 2.28570 2.29062 2.29738 2.30835 2.31573 2.32647 2.32728 2.33348 2.33687 2.33888 2.35627 2.36194 2.36601 2.36838 2.38219 2.38431 2.39096 2.39977 2.40301 2.41081 2.41830 2.41934 2.42643 2.42980 2.43424 2.43730 2.44770 2.45004 2.45537 2.46325 2.46968 2.47668 2.48076 2.48565 2.49217 2.50260 2.50926 2.51484 2.52508 2.53296 2.53952 2.54575 2.55462 2.55856 2.56597 2.56856 2.58044 2.58914 2.59240 2.59618 2.59906 2.61195 2.61918 2.62153 2.62757 2.63808 2.64289 2.65017 2.65660 2.65989 2.66907 2.67167 2.67891 2.68163 2.68932 2.69580 2.69780 2.70221 2.70551 2.71290 2.72210 2.73299 2.73682 2.74942 2.75140 2.76697 2.77454 2.77884 2.78385 2.79182 2.80036 2.80889 2.81284 2.81542 2.83282 2.84167 2.85705 2.86365 2.86871 2.87196 2.88006 2.88615 2.89782 2.89991 2.90291 2.91727 2.92176 2.93040 2.93179 2.93843 2.94180 2.95016 2.95830 2.96891 2.96936 2.97651 2.98189 2.99398 2.99777 3.00336 3.01177 3.01579 3.01644 3.03426 3.03696 3.04736 3.05480 3.06034 3.06464 3.06864 3.07195 3.07963 3.09402 3.10144 3.10847 3.11276 3.11328 3.12194 3.13258 3.14035 3.14277 3.14867 3.15106 3.15912 3.16577 3.17083 3.18050 3.18471 3.19330 3.19622 3.19870 3.20802 3.21465 3.21739 3.22570 3.24000 3.24049 3.24877 3.25878 3.26280 3.26575 3.27137 3.28448 3.29283 3.29417 3.30319 3.31571 3.32071 3.32471 3.32536 3.33881 3.33943 3.34483 3.35572 3.36182 3.36574 3.37785 3.38175 3.39191 3.39751 3.40742 3.41023 3.41371 3.41767 3.42447 3.43103 3.43237 3.44255 3.44357 3.45140 3.45805 3.47435 3.47788 3.48764 3.49355 3.49808 3.50333 3.51091 3.51362 3.52004 3.52466 3.52884 3.53553 3.54078 3.54608 3.55122 3.56182 3.56642 3.57362 3.58343 3.58733 3.59486 3.59733 3.60124 3.60401 3.61335 3.62132 3.63728 3.64050 3.65869 3.66872 3.66995 3.68108 3.68570 3.69339 3.70544 3.71649 3.72484 3.73494 3.74544 3.75092 3.76866 3.77888 3.78763 3.79694 3.80330 3.82963 3.84019 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0.2872300 0.1471898 0.1204255 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= 1038 1037 1037 1038 1038 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 -3.89846427e+00 -6.02672824e+00 3.94720555e+00 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 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 -0.000009318 0.000002027 -0.000014617 -0.000003379 0.000028164 0.000020163 -0.000011527 -0.000036000 -0.000006563 0.000007054 0.000014803 -0.000020674 -0.000002269 -0.000005274 -0.000010823 -0.000012911 -0.000024178 -0.000008573 -0.000003629 -0.000016162 -0.000012312 -0.000002446 0.000010122 -0.000019798 0.000041927 -0.000044203 0.000020758 -0.000012136 0.000041432 -0.000044151 0.000001911 -0.000034316 0.000000202 -0.000007823 0.000005592 -0.000008148 0.000002558 -0.000004164 0.000001297 0.000003817 0.000003974 -0.000006576 -0.000006901 0.000004753 0.000011116 0.000001029 -0.000000779 -0.000000325 0.000004115 -0.000001826 0.000005503 0.000005253 0.000005456 0.000002541 0.000002582 0.000013365 -0.000009252 0.000000470 0.000012202 0.000001128 -0.000000451 0.000007326 0.000002122 0.000000766 0.000010289 0.000006215 0.000001869 0.000004186 0.000007719 -0.000001538 0.000014839 0.000002115 -0.000000730 0.000006872 -0.000004205 -0.000005242 0.000007055 -0.000001191 -0.000001406 0.000013137 0.000007787 0.000004401 0.000000247 0.000012867 0.000002001 0.000009698 0.000008452 -0.000023701 -0.000029755 -0.000083149 -0.000013541 0.000035697 0.000039410 0.000021439 0.000010885 0.000006198 -0.000016213 0.000005358 -0.000000974 -0.000001716 0.000008866 0.000009573 -0.000000611 -0.000003728 -0.000000909 -0.025437318 0.035581436 0.027879987 0.000003992 0.000003277 -0.000001352 -0.000000412 -0.000002490 0.000000796 0.000003018 -0.000004927 -0.000016534 0.000010516 0.000013812 -0.000015967 -0.000004469 -0.000009182 0.000006387 -0.000001333 -0.000006943 0.000008114 -0.000003419 -0.000003451 -0.000001284 0.000000953 0.000006822 0.000006653 0.000009182 0.000006896 0.000009017 -0.000000267 0.000002328 0.000016153 -0.000000895 -0.000010460 0.000004215 0.000003499 -0.000011342 -0.000000530 0.000003582 -0.000003460 0.000004602 0.000004262 -0.000011474 0.000014019 0.003552430 -0.009310589 -0.006632113 0.015881671 -0.031700628 -0.016403188 0.000010157 -0.000000261 0.000013677 0.005981947 0.005421187 -0.004818092 -0.000000218 -0.000007732 0.000006279 0.000019419 -0.000028780 0.000006234 0.035581436 0.005145689 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1223.40403988380 -1223.40404414110 -0.000004257297 -1223.40404414407 -0.000000002973 -1223.40404415460 -0.000000010531 -1223.40404415836 -0.000000003761 -1223.40404415852 -0.000000000162 -1223.40404416 6 1.218378824067e+03 -7.721979918821e+03 2.850265207239e+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) PT965533.600S 2025-06-14T06:32:48.000 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 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 0.283535 -0.718306 0.029973 -0.066038 0.106055 -0.689661 0.090650 0.090151 0.396932 -0.659187 0.087954 0.012069 0.072663 0.002179 0.141437 0.103839 0.122760 -0.139196 -0.162827 -0.177266 0.126310 0.121058 0.125468 0.119886 0.122952 0.121938 0.103245 0.132715 0.134659 0.338747 -0.630154 0.212088 -0.063529 -0.023388 0.079207 -0.112635 0.102570 0.067276 0.018479 -0.170784 0.108085 0.091328 0.098354 0.112308 0.114272 0.110916 -0.618716 0.057895 0.070189 0.372900 0.300783 -0.624404 0.359260 0.825716 -0.624892 -0.607820 -0.00000 -18.96822 -18.96505 -18.96472 -18.96348 -18.96074 -18.94698 -14.30409 -14.21543 -14.13536 -14.12609 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0.64086 0.64363 0.65052 0.65917 0.66667 0.67046 0.67516 0.68138 0.68290 0.69166 0.69608 0.70863 0.71108 0.71583 0.72016 0.72611 0.73179 0.73967 0.74182 0.74644 0.75694 0.76166 0.77302 0.78017 0.78394 0.79413 0.80008 0.80421 0.80890 0.81744 0.82337 0.82652 0.83088 0.83510 0.83889 0.85310 0.85660 0.85854 0.86396 0.87026 0.87896 0.88432 0.89023 0.89697 0.90165 0.90278 0.90930 0.91201 0.92956 0.93204 0.94143 0.94582 0.95873 0.96332 0.96562 0.97329 0.97690 0.98625 0.99092 0.99731 1.00010 1.01032 1.01788 1.03636 1.04332 1.04805 1.05949 1.06483 1.07085 1.07757 1.08417 1.08688 1.09521 1.09832 1.11189 1.11468 1.12000 1.13123 1.13938 1.14373 1.15118 1.15486 1.16911 1.17529 1.18186 1.18551 1.19256 1.20288 1.21054 1.21561 1.21994 1.23505 1.24123 1.24966 1.26394 1.27258 1.28314 1.28491 1.31049 1.32940 1.33266 1.33455 1.36286 1.36748 1.38187 1.39257 1.39540 1.40279 1.41091 1.41554 1.42016 1.42517 1.43052 1.44262 1.44399 1.44992 1.45968 1.46437 1.46658 1.48002 1.48158 1.48617 1.49501 1.50354 1.50521 1.51508 1.51584 1.52085 1.52595 1.52845 1.53426 1.53960 1.54501 1.54756 1.55156 1.55355 1.56602 1.57324 1.57502 1.57722 1.57993 1.58571 1.58602 1.59104 1.59354 1.59958 1.60035 1.60875 1.61197 1.61658 1.61948 1.62468 1.63130 1.63681 1.64492 1.64996 1.65439 1.66244 1.67121 1.67499 1.68155 1.68421 1.68907 1.69560 1.70549 1.71043 1.72040 1.72340 1.73355 1.74276 1.74659 1.75298 1.76356 1.76929 1.77195 1.77546 1.78219 1.78795 1.79872 1.80521 1.80973 1.82038 1.83470 1.84182 1.85324 1.86498 1.86919 1.87933 1.88891 1.89292 1.90256 1.90624 1.91224 1.91622 1.92205 1.93422 1.94111 1.95171 1.95420 1.96977 1.97481 1.98512 1.99264 2.00408 2.01569 2.02304 2.03056 2.03332 2.03727 2.04739 2.05648 2.06051 2.07523 2.07605 2.08566 2.09695 2.10349 2.10591 2.11412 2.12088 2.12110 2.13115 2.13350 2.14247 2.14879 2.15141 2.16576 2.17175 2.18104 2.18836 2.20193 2.21364 2.22752 2.22837 2.23690 2.24030 2.25387 2.25632 2.25956 2.26646 2.27546 2.28056 2.28664 2.29405 2.30140 2.30625 2.31534 2.32687 2.33007 2.33441 2.33863 2.33990 2.34793 2.36194 2.36619 2.36843 2.38340 2.38834 2.39234 2.39399 2.40487 2.40843 2.41361 2.42513 2.42679 2.43157 2.43474 2.43767 2.44642 2.44855 2.45366 2.46180 2.46832 2.47906 2.48190 2.48699 2.49168 2.50413 2.51608 2.51850 2.53093 2.53551 2.53947 2.54624 2.55652 2.56429 2.56943 2.57441 2.58366 2.58996 2.59510 2.59966 2.60521 2.61537 2.61821 2.62053 2.62677 2.64043 2.64340 2.65631 2.66131 2.66503 2.67106 2.67287 2.68286 2.68698 2.69043 2.69696 2.70264 2.70441 2.71301 2.71674 2.72820 2.73277 2.74609 2.75330 2.75591 2.77369 2.77943 2.78376 2.78743 2.79140 2.79915 2.80824 2.81409 2.81724 2.83180 2.84080 2.85337 2.86318 2.86740 2.87639 2.88114 2.88791 2.89604 2.89952 2.90161 2.90988 2.92183 2.92493 2.93577 2.93938 2.94195 2.94605 2.95505 2.96372 2.97022 2.97509 2.98307 2.99172 2.99992 3.00137 3.00923 3.01718 3.02684 3.02950 3.03718 3.04460 3.05163 3.05565 3.06044 3.06496 3.07375 3.07976 3.09079 3.09783 3.10759 3.11151 3.11391 3.11708 3.12283 3.12958 3.14051 3.14932 3.15405 3.16053 3.17487 3.17708 3.18011 3.18721 3.19391 3.19916 3.20174 3.20595 3.21704 3.22143 3.22622 3.23807 3.24413 3.25169 3.25778 3.26276 3.26881 3.27459 3.28043 3.29496 3.29950 3.30323 3.31367 3.32172 3.32473 3.32959 3.33850 3.34306 3.34671 3.35545 3.36125 3.36284 3.37328 3.37925 3.39053 3.39593 3.40770 3.41254 3.41588 3.42119 3.42661 3.42885 3.43096 3.43834 3.44534 3.45072 3.45641 3.46380 3.47922 3.48810 3.49594 3.50326 3.50456 3.50877 3.51268 3.51748 3.52257 3.52405 3.52838 3.54091 3.54394 3.55142 3.55708 3.56905 3.57948 3.58603 3.58862 3.59700 3.59733 3.60031 3.60645 3.61804 3.62147 3.63512 3.63977 3.64547 3.66902 3.67091 3.67971 3.69293 3.69770 3.70706 3.72118 3.72267 3.73697 3.74246 3.75177 3.75822 3.76901 3.78895 3.79517 3.79866 3.80501 3.82494 3.83467 3.84329 3.84772 3.86859 3.89176 3.89819 3.90276 3.91246 3.91900 3.92401 3.94083 3.94384 3.95644 3.96692 3.97542 3.99139 4.01321 4.01932 4.03197 4.05107 4.05311 4.06125 4.08225 4.08345 4.11837 4.12701 4.13672 4.14427 4.16557 4.17276 4.18434 4.19026 4.20920 4.22298 4.23201 4.23800 4.24365 4.25496 4.26024 4.27906 4.29049 4.29960 4.30734 4.31990 4.33689 4.34711 4.35525 4.36597 4.38279 4.38826 4.40684 4.41215 4.42428 4.43561 4.46316 4.47386 4.49628 4.49882 4.51398 4.52451 4.53598 4.56066 4.57906 4.60328 4.62330 4.63185 4.65748 4.66390 4.68240 4.69030 4.77488 4.79605 4.80777 4.83987 4.89121 4.91117 4.91322 4.94097 4.96136 4.98625 4.99335 5.04530 5.07769 5.09649 5.11958 5.22177 5.23499 5.26916 5.27284 5.28106 5.28825 5.30316 5.31395 5.31951 5.33672 5.33743 5.33995 5.36194 5.36603 5.37007 5.38356 5.38558 5.39210 5.39435 5.40404 5.41038 5.41973 5.43344 5.43677 5.45018 5.45883 5.46987 5.47695 5.49326 5.50397 5.51180 5.52639 5.53642 5.54030 5.55541 5.56322 5.57969 5.59862 5.60464 5.61012 5.62031 5.62317 5.63022 5.64029 5.65303 5.67709 5.68517 5.71814 5.75214 5.77911 5.78398 5.79027 5.83498 5.85488 5.85971 5.87555 5.89424 5.90699 5.91978 5.93514 5.96516 5.97497 6.01000 6.04085 6.05769 6.07840 6.08798 6.10631 6.11433 6.20896 6.27160 6.28835 6.30474 6.40474 6.44727 6.45441 6.47461 6.50427 6.56018 6.56500 6.60222 6.61399 6.61895 6.64626 6.65376 6.70242 6.71924 6.80027 6.84844 6.87596 6.88417 6.88962 6.90285 6.91620 6.93849 6.95551 6.96182 7.12212 7.16287 7.18218 7.19054 7.21748 7.26506 7.29195 7.31156 7.39596 7.39963 7.45275 7.52577 7.60044 22.50771 22.51369 22.53415 22.57382 22.58551 22.59883 22.62792 22.63275 22.63642 22.67449 22.77295 22.98342 22.99932 23.76218 32.39316 32.58277 32.72041 32.80282 44.03820 44.08528 44.14272 44.17197 44.22660 44.24064 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 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 0.281089 -0.714465 0.028430 -0.064840 0.105818 -0.690008 0.090971 0.089899 0.396317 -0.659973 0.107747 0.007121 0.072096 -0.013790 0.138571 0.103937 0.123230 -0.139727 -0.161126 -0.180934 0.126389 0.121074 0.125606 0.120195 0.123316 0.120846 0.113919 0.132322 0.134875 0.336095 -0.631146 0.205467 -0.074712 -0.018168 0.077978 -0.129681 0.096080 0.057450 0.021611 -0.185010 0.105749 0.084765 0.089365 0.106121 0.112815 0.107848 -0.618294 0.055430 0.067269 0.370403 0.309989 -0.598476 0.368377 0.836321 -0.605597 -0.586957 -0.00000 -4.50300053e+00 -6.52577710e+00 3.15505984e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.4455 -16.5869 8.0194 21.6895 -48.7130 -188.6965 -150.4675 0.6126 3.1791 -11.5312 80.5793 -59.4042 -21.1751 0.6126 3.1791 -11.5312 -190.2953 -244.3778 16.9971 -64.8339 -206.4642 37.0012 -11.5872 -24.2577 38.1562 -7.7867 -4540.5124 -4039.1372 -1447.6513 -54.9713 -202.2688 -350.4153 19.2930 14.4400 -13.9744 -1761.3274 -1368.3526 -804.2597 -4.7040 -62.5705 -11.7725 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9859,-3.6141,-.2359;.0383,-2.9492,.454;.6708,-2.6274,1.6267;1.9576,-3.1095,1.5781;.1638,-2.0847,2.4121;2.1629,-3.7423,.3812;2.7369,-3.0426,2.3252;.8007,-4.0015,-1.2304;-1.6899,-2.5257,.5687;-2.5924,-2.1474,.7358;-2.4187,-.7955,1.0882;-3.728,-.06,1.0048;-2.08,-.6921,2.128;-1.6475,-.3139,.4728;-4.1615,.392,-.3797;-4.5322,-.6946,1.3754;-3.7008,.8479,1.6038;-5.5619,.896,-.2691;-4.1257,-.7267,-1.3664;-3.2905,1.5011,-.8648;-6.2033,.075,.0375;-5.8734,1.2743,-1.2383;-5.5896,1.6911,.4706;-4.5451,-.363,-2.3006;-4.7173,-1.5523,-.9833;-3.0965,-1.0377,-1.5145;-2.2686,1.1448,-.9519;-3.3459,2.3236,-.1575;-3.6514,1.8182,-1.8389;-.3392,-1.6172,-.9939;-.3663,-1.026,-1.7734;.446,.0967,-1.4903;1.8058,-.3425,-.9863;-.032,.7513,-.7487;.5181,.6684,-2.4176;2.7106,.7735,-.6313;2.2932,-.9857,-1.7279;1.6646,-.9381,-.0813;3.8063,.2258,.2063;3.2119,1.4585,-1.829;4.911,1.1914,.5236;3.344,-.1315,1.1283;4.242,-.6432,-.2989;3.8626,.8076,-2.4183;2.3739,1.7697,-2.4479;3.7619,2.3517,-1.541;4.3767,2.3116,1.2089;5.6409,.6578,1.1426;5.4367,1.5023,-.386;5.1042,2.9116,1.4052;1.9954,1.7026,.056;1.3548,2.5154,.6079;.8447,2.997,-.0571;.1877,1.7031,1.6592;-.8615,2.2637,1.5356;.7951,.8318,2.204; Gaussian 16 GINC-C0148 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;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6303,3.545,.569;-.2262,2.8383,-.1945;.4886,2.6118,-1.3418;1.7301,3.1872,-1.2065;.0661,2.0639,-2.1724;1.824,3.7859,.0216;2.5495,3.2089,-1.912;.3649,3.8776,1.5651;-1.9083,2.2905,-.4176;-2.769,1.8521,-.6468;-2.4733,.5322,-1.0371;-3.7243,-.3028,-1.0509;-2.0747,.4958,-2.0599;-1.6998,.0862,-.3982;-4.192,-.8406,.2911;-4.5551,.2836,-1.4418;-3.5962,-1.1816,-1.6795;-5.5417,-1.4439,.0869;-4.2937,.2378,1.3174;-3.2638,-1.8991,.783;-6.2281,-.6622,-.2247;-5.8724,-1.8827,1.0237;-5.4697,-2.209,-.681;-4.731,-.1932,2.2139;-4.927,1.0309,.9323;-3.3006,.6194,1.532;-2.2785,-1.4704,.938;-3.219,-2.6948,.045;-3.6486,-2.2808,1.7242;-.5733,1.4254,1.1826;-.5946,.8034,1.938;.3156,-.2427,1.6597;1.6614,.3175,1.2461;-.0715,-.9016,.8705;.3841,-.8436,2.5686;2.667,-.7122,.9012;2.0588,.9657,2.0354;1.5212,.936,.3564;3.7585,-.0507,.1443;3.1577,-1.4044,2.0993;4.9495,-.9169,-.1467;3.3179,.3069,-.7882;4.0992,.828,.7029;3.7248,-.73,2.7458;2.3156,-1.8021,2.6604;3.7892,-2.2414,1.81;4.5394,-2.0462,-.8993;5.6667,-.3057,-.7059;5.4503,-1.223,.7784;5.3204,-2.5814,-1.0771;2.0621,-1.6647,.1437;1.5156,-2.501,-.4707;1.0107,-3.0457,.1481;.3446,-1.7382,-1.5543;-.663,-2.3807,-1.5077;.9099,-.8026,-2.0341; 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 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 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 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 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 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 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 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 (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 1 1 1 2 2 2 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 30 31 32 32 32 33 33 33 36 36 36 39 39 39 40 40 40 41 41 41 47 51 52 52 54 54 2 6 8 3 9 30 4 5 6 7 10 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 51 41 42 43 44 45 46 47 48 49 50 52 53 54 55 56 1.3476 1.3351 1.0832 1.3706 1.783 2.0032 1.375 1.081 1.3694 1.0815 0.9927 2.2564 1.4078 1.5041 1.0984 1.0979 1.5196 1.0894 1.0881 1.4924 1.4921 1.4913 1.0861 1.086 1.0863 1.0866 1.0855 1.0853 1.0857 1.0862 1.0862 0.9787 1.4144 1.5153 1.0986 1.0917 1.4799 1.096 1.0926 1.4839 1.4681 1.3591 1.5011 1.0915 1.0956 1.0929 1.0873 1.0877 1.4177 1.0958 1.0956 0.9632 1.1728 0.9667 1.7684 1.196 1.1937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 1 3 3 2 2 4 3 3 6 1 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 2 9 30 31 31 31 33 33 34 32 32 32 36 36 37 33 33 33 39 39 40 36 36 36 41 41 42 36 36 36 44 44 45 39 39 39 47 47 48 41 51 53 52 52 55 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 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 30 30 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 47 52 52 54 54 54 6 8 8 3 9 30 9 30 4 5 5 6 7 7 4 30 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 31 31 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 51 40 51 51 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 54 54 55 56 56 115.5056 121.7532 122.7344 103.2601 146.268 95.1948 109.663 123.3176 108.6247 121.5387 129.8359 109.4563 128.9186 121.6246 103.1526 120.4902 107.2117 110.3814 111.4302 111.564 105.9563 111.4616 105.8307 116.3802 109.8047 110.8367 105.822 105.1034 108.5017 107.4923 111.8775 110.5438 108.9478 108.7282 109.1774 108.6555 108.703 108.7558 110.2336 110.2402 110.2062 107.9539 108.8918 109.139 110.3415 110.158 110.3038 109.3764 108.7584 108.3452 110.4141 109.6679 110.2391 169.2745 141.0899 107.708 110.6022 110.9918 106.4765 109.791 112.0278 106.8607 114.1953 110.1251 108.5177 109.4513 106.9398 107.3418 107.97 111.4064 108.3685 112.3686 110.8211 105.856 115.1701 106.5512 109.036 110.1003 108.3581 107.3566 111.4268 109.5603 109.8672 108.8041 109.3195 107.7829 109.4554 107.2414 111.1077 111.2689 110.972 106.714 107.8229 108.781 106.8291 107.5936 105.7095 146.6884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A99 A100 A101 A102 A103 A104 2 36 51 2 36 51 9 51 52 9 51 52 10 52 53 10 52 53 14 5 54 14 5 54 -1 -1 -1 -2 -2 -2 171.6165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.973 215.6101 187.0246 182.1761 243.5931 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 6 6 6 8 8 8 2 8 1 1 9 9 30 30 1 3 1 3 2 2 5 5 3 7 2 30 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 2 9 30 30 30 31 31 31 34 34 34 35 35 35 32 32 32 37 37 37 38 38 38 33 33 33 40 40 40 51 51 51 33 33 33 39 39 39 51 51 51 33 39 40 36 36 36 42 42 42 43 43 43 39 48 49 51 51 53 53 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 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 30 30 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 41 41 41 52 52 52 52 2 2 2 2 2 2 6 6 3 3 3 3 3 3 10 10 30 30 4 4 4 4 6 6 10 10 30 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 31 31 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 52 52 52 41 41 41 41 41 41 41 41 41 47 47 47 54 54 54 54 3 9 30 3 9 30 4 4 4 5 4 5 4 5 11 11 31 31 6 7 6 7 1 1 30 11 31 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 32 32 33 34 35 36 37 38 36 37 38 36 37 38 39 40 51 39 40 51 39 40 51 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 54 54 54 47 48 49 47 48 49 47 48 49 50 50 50 55 56 55 56 -0.2797 -167.562 125.7409 -179.3574 13.3604 -53.3368 0.2627 179.3303 0.1735 -179.5603 172.7142 -7.0196 -105.2659 75.0003 -135.7649 54.3211 -14.8987 94.6969 -0.0275 -179.7822 179.6771 -0.0776 -0.1325 179.6434 79.0084 -57.9103 -17.5256 165.1019 -77.4548 40.5944 -80.9305 39.2075 159.0716 158.2982 -81.5639 38.3002 43.6358 163.7737 -76.3622 171.1634 51.598 -70.3069 48.9113 -70.6541 167.4411 -65.8042 174.6304 52.7256 -63.0325 176.9891 56.9849 58.3847 -61.5937 178.4021 177.2744 57.2959 -62.7082 174.0584 54.2499 -66.2127 55.3525 -64.4559 175.0814 -63.2559 176.9357 56.473 62.388 -58.2709 -178.1071 -179.8376 59.5034 -60.3327 -61.0922 178.2488 58.4126 -82.2303 118.7836 50.101 -72.0179 172.0406 -178.4881 57.9067 -59.3208 -55.6677 -179.2728 63.4997 62.8948 -60.7104 -177.9379 163.2653 -72.8948 43.1702 -72.7672 51.0727 167.1377 43.2103 167.0502 -76.8848 172.9966 -64.6061 50.973 49.7396 172.137 -72.284 -68.4631 53.9343 169.5133 -66.3353 54.1227 172.3528 54.975 175.433 -66.3369 176.0701 -63.4718 54.7583 37.9155 -80.7865 156.9552 59.0633 179.8898 -63.8414 -61.4105 59.416 175.6847 -178.5488 -57.7223 58.5464 179.6523 61.3043 -57.3623 -136.8126 43.949 -20.4057 160.3558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03852 0.00033 0.00095 0.00134 0.00215 0.00234 0.00262 0.00295 0.00325 0.00339 0.00384 0.00409 0.00457 0.00504 0.00541 0.00548 0.00626 0.00656 0.00866 0.01018 0.01115 0.01126 0.01192 0.01255 0.01419 0.01545 0.01758 0.01894 0.02362 0.02742 0.02936 0.02972 0.03491 0.03642 0.03722 0.03776 0.03896 0.04051 0.04228 0.04525 0.04565 0.04585 0.04616 0.04628 0.04652 0.04669 0.04702 0.04717 0.04738 0.04875 0.04965 0.05006 0.05166 0.05198 0.05348 0.05476 0.05750 0.06039 0.06142 0.06461 0.06726 0.07403 0.07448 0.07603 0.07789 0.08557 0.10072 0.10132 0.10376 0.10436 0.10539 0.11107 0.11923 0.11974 0.12142 0.12433 0.12548 0.12551 0.12811 0.13659 0.13676 0.13961 0.14504 0.14874 0.15002 0.15483 0.15742 0.16326 0.16745 0.17118 0.17225 0.17475 0.17953 0.17960 0.18742 0.19025 0.19368 0.19675 0.21901 0.22587 0.22709 0.23103 0.24120 0.24767 0.25064 0.25295 0.26224 0.26447 0.28152 0.28764 0.29748 0.29879 0.30002 0.31127 0.31741 0.32048 0.32260 0.32397 0.32505 0.32670 0.32812 0.33056 0.33212 0.33414 0.33810 0.33885 0.33994 0.34265 0.34665 0.34792 0.35044 0.35277 0.35375 0.35388 0.35406 0.35447 0.35490 0.35536 0.35562 0.35579 0.35596 0.35641 0.35956 0.36122 0.36476 0.37006 0.38573 0.38903 0.39705 0.39927 0.41882 0.43488 0.45154 0.45921 0.48753 0.51171 0.52153 0.53776 0.71841 0.75197 0.94374 1.00354 R55 R42 R53 A98 A97 1 0.73891 0.42975 -0.35681 0.27579 -0.13873 A96 R56 R57 A104 A94 Angle between quadratic step and forces= 76.00 degrees. 1 2 0.00041163 0.00000063 0.00000028 0.00000004 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 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 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 2.54661 2.52298 2.04697 2.59012 3.36944 3.78558 2.59846 2.04282 2.58778 2.04379 1.87602 4.26401 2.66042 2.84239 2.07564 2.07466 2.87161 2.05865 2.05615 2.82017 2.81971 2.81812 2.05237 2.05230 2.05284 2.05344 2.05138 2.05090 2.05160 2.05254 2.05256 1.84953 2.67274 2.86348 2.07605 2.06305 2.79664 2.07117 2.06463 2.80417 2.77424 2.56824 2.83673 2.06269 2.07034 2.06521 2.05465 2.05554 2.67912 2.07072 2.07043 1.82026 2.21636 1.82683 3.34181 2.26006 2.25579 2.01595 2.12499 2.14212 1.80223 2.55286 1.66146 1.91398 2.15230 1.89586 2.12125 2.26606 1.91037 2.25005 2.12275 1.80035 2.10295 1.87120 1.92652 1.94482 1.94716 1.84929 1.94537 1.84709 2.03122 1.91645 1.93447 1.84694 1.83440 1.89371 1.87609 1.95263 1.92935 1.90150 1.89767 1.90551 1.89640 1.89723 1.89815 1.92394 1.92406 1.92346 1.88415 1.90052 1.90483 1.92582 1.92262 1.92516 1.90898 1.89819 1.89098 1.92709 1.91407 1.92404 2.95440 2.46248 1.87986 1.93037 1.93717 1.85837 1.91621 1.95525 1.86507 1.99308 1.92205 1.89399 1.91029 1.86645 1.87347 1.88443 1.94441 1.89139 1.96120 1.93419 1.84754 2.01010 1.85967 1.90304 1.92161 1.89121 1.87373 1.94476 1.91219 1.91754 1.89899 1.90799 1.88117 1.91036 1.87172 1.93920 1.94201 1.93683 1.86251 1.88186 1.89859 1.86452 1.87786 1.84498 2.56020 2.99527 3.15857 3.76311 3.26420 3.17957 4.25150 -0.00488 -2.92451 2.19459 -3.13038 0.23318 -0.93090 0.00459 3.12991 0.00303 -3.13392 3.01443 -0.12251 -1.83724 1.30900 -2.36954 0.94808 -0.26003 1.65277 -0.00048 -3.13779 3.13596 -0.00135 -0.00231 3.13537 1.37896 -1.01073 -0.30588 2.88157 -1.35184 0.70851 -1.41250 0.68430 2.77632 2.76282 -1.42356 0.66846 0.76159 2.85839 -1.33277 2.98736 0.90055 -1.22709 0.85366 -1.23315 2.92240 -1.14850 3.04788 0.92024 -1.10012 3.08904 0.99457 1.01901 -1.07501 3.11370 3.09402 1.00000 -1.09447 3.03789 0.94684 -1.15563 0.96608 -1.12497 3.05575 -1.10402 3.08811 0.98564 1.08888 -1.01702 -3.10856 -3.13876 1.03853 -1.05301 -1.06626 3.11103 1.01949 -1.43519 2.07317 0.87443 -1.25695 3.00268 -3.11520 1.01066 -1.03534 -0.97158 -3.12890 1.10828 1.09772 -1.05960 -3.10560 2.84952 -1.27225 0.75346 -1.27003 0.89139 2.91710 0.75416 2.91558 -1.34189 3.01936 -1.12759 0.88965 0.86812 3.00436 -1.26159 -1.19491 0.94133 2.95857 -1.15777 0.94462 3.00812 0.95949 3.06188 -1.15780 3.07300 -1.10779 0.95571 0.66175 -1.40999 2.73938 1.03085 3.13967 -1.11424 -1.07182 1.03700 3.06628 -3.11626 -1.00744 1.02183 3.13552 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-0.97158 -3.12889 1.10827 1.09773 -1.05958 -3.10560 2.84963 -1.27210 0.75362 -1.26990 0.89155 2.91728 0.75428 2.91574 -1.34173 3.01909 -1.12787 0.88934 0.86783 3.00405 -1.26193 -1.19522 0.94100 2.95821 -1.15743 0.94497 3.00846 0.95984 3.06223 -1.15746 3.07335 -1.10743 0.95605 0.66160 -1.41007 2.73925 1.03076 3.13958 -1.11433 -1.07188 1.03694 3.06621 -3.11632 -1.00750 1.02177 3.13551 1.06995 -1.00117 -2.38750 0.76739 -0.35581 2.79908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001816 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.362161e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1056 A 936 A 936 1480 1056 96 96 2429.9275135887 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 0.2872300 0.1471898 0.1204255 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= 1029 1028 1028 1029 1029 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 1 1 -1223.40404415859 -1223.40404416 1 1.218378821324e+03 -7.721979906375e+03 2.850265197536e+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. 17088 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= 730000000 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= 2.14D+02 4.43D+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= 6.72D+01 1.67D+00. 168 vectors produced by pass 2 Test12= 8.06D-14 1.00D-09 XBig12= 9.38D-01 7.54D-02. 168 vectors produced by pass 3 Test12= 8.06D-14 1.00D-09 XBig12= 1.02D-02 8.09D-03. 168 vectors produced by pass 4 Test12= 8.06D-14 1.00D-09 XBig12= 5.99D-05 4.20D-04. 165 vectors produced by pass 5 Test12= 8.06D-14 1.00D-09 XBig12= 1.85D-07 3.27D-05. 63 vectors produced by pass 6 Test12= 8.06D-14 1.00D-09 XBig12= 3.94D-10 8.91D-07. 4 vectors produced by pass 7 Test12= 8.06D-14 1.00D-09 XBig12= 6.57D-13 4.50D-08. 3 vectors produced by pass 8 Test12= 8.06D-14 1.00D-09 XBig12= 5.26D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1075 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.216 19.795 304.159 -2.088 3.723 306.284 374.937 29.134 344.474 -4.113 8.509 353.139 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT104019.700S 2025-06-14T07:36:40.000 -18.96822 -18.96505 -18.96472 -18.96348 -18.96074 -18.94698 -14.30409 -14.21543 -14.13536 -14.12609 -10.19286 -10.09830 -10.09662 -10.09235 -10.09232 -10.09194 -10.09107 -10.08832 -10.07701 -10.07390 -10.07038 -10.05124 -10.02898 -10.02715 -1.06473 -1.00053 -0.99639 -0.99165 -0.98822 -0.97526 -0.96842 -0.91997 -0.91341 -0.77589 -0.73636 -0.72674 -0.70672 -0.70452 -0.69904 -0.65776 -0.64767 -0.62763 -0.58082 -0.56672 -0.55774 -0.50903 -0.50328 -0.50264 -0.49986 -0.49453 -0.49027 -0.48094 -0.47362 -0.46952 -0.46388 -0.46074 -0.44898 -0.44457 -0.43327 -0.42517 -0.42010 -0.41341 -0.40799 -0.40206 -0.39886 -0.39298 -0.38793 -0.37382 -0.36870 -0.36718 -0.36372 -0.36215 -0.36187 -0.35959 -0.35810 -0.35316 -0.34971 -0.34743 -0.33965 -0.33481 -0.32938 -0.32843 -0.30939 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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 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 0.281090 -0.714469 0.028431 -0.064838 0.105818 -0.690008 0.090970 0.089900 0.396317 -0.659972 0.107748 0.007122 0.072095 -0.013791 0.138572 0.103936 0.123230 -0.139729 -0.161126 -0.180936 0.126390 0.121075 0.125607 0.120195 0.123316 0.120846 0.113920 0.132322 0.134876 0.336095 -0.631146 0.205466 -0.074713 -0.018167 0.077979 -0.129680 0.096081 0.057451 0.021611 -0.185010 0.105751 0.084765 0.089365 0.106121 0.112815 0.107848 -0.618295 0.055429 0.067268 0.370403 0.309989 -0.598476 0.368377 0.836319 -0.605596 -0.586956 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 10 11 12 15 18 19 20 31 32 33 36 39 40 41 47 52 54 55 56 C N C C N O C C N C C C O C C N C C C O O C O O 0.370989 -0.714469 0.134249 0.026133 -0.690008 -0.263656 0.166052 0.234289 0.138572 0.233342 0.203231 0.200181 -0.295051 0.265277 0.078818 -0.129680 0.195741 0.141774 0.228449 -0.247891 0.079890 0.836319 -0.605596 -0.586956 -0.00000 -4.50299476e+00 -6.52577567e+00 3.15505562e+00 3.32216174e+02 1.97952313e+01 3.04158644e+02 -2.08848885e+00 3.72272736e+00 3.06284181e+02 -674.8937 -0.0008 -0.0006 -0.0004 3.4326 9.5765 16.3562 28.1609 31.8165 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 -674.8929 27.5687 31.5847 35.0125 45.4166 46.4444 55.0853 59.0107 64.3239 65.5557 75.2327 82.0878 86.2666 90.6210 100.4559 101.5876 113.0533 126.6713 132.1625 144.2662 156.8424 169.7726 171.9144 205.7003 215.6220 236.7223 248.1045 284.7060 291.4301 302.7793 303.3725 331.0281 334.3238 349.6768 358.7517 380.5880 391.1234 398.3446 429.2176 443.8992 444.9815 467.2779 472.9282 550.9545 563.9847 589.5669 616.3767 670.3020 693.6627 709.8006 721.4281 722.4617 750.9997 777.6709 797.8902 811.2464 826.4885 837.9791 868.6132 873.0290 899.9122 907.8427 921.6248 927.3246 946.2095 960.1260 971.2031 995.3709 1016.0732 1026.4510 1061.9057 1072.1384 1074.8147 1076.2909 1098.7029 1101.7998 1104.0811 1110.6818 1119.5490 1121.4086 1152.6843 1162.9113 1164.6481 1166.9007 1182.9035 1204.5882 1228.9342 1247.9421 1248.8348 1256.6997 1270.2995 1275.6560 1285.0544 1287.5503 1305.3879 1317.3023 1322.1925 1329.3830 1352.6069 1354.6950 1370.4939 1380.7424 1402.9079 1407.9112 1433.4066 1435.2401 1436.7415 1452.7493 1457.9456 1459.3979 1461.8871 1464.2695 1465.4505 1466.2719 1468.3604 1471.4502 1476.5767 1485.1602 1486.4023 1488.7299 1490.0692 1492.1500 1494.0827 1496.0210 1497.1466 1509.4417 1511.9102 1521.0150 1524.7004 1700.5524 2048.6483 2997.3084 2999.7109 3018.2113 3027.7286 3036.4376 3045.9216 3049.8356 3061.2301 3083.1509 3085.6437 3087.8435 3091.4750 3099.0338 3109.8028 3111.4580 3147.0277 3170.2796 3174.4895 3178.6965 3193.2831 3199.0537 3199.5837 3201.6110 3203.4502 3205.5997 3208.9190 3211.6522 3224.7735 3498.1246 3772.3015 3805.8881 2.1153 4.2349 4.8201 5.1518 5.3671 5.4297 4.0458 5.2369 6.3933 5.3849 5.8387 4.2448 5.7309 6.2269 4.6970 4.2565 3.8829 4.3720 3.7194 4.7122 2.6045 4.0998 3.8125 2.7911 2.6100 1.6501 1.1217 2.2836 3.3250 1.2233 1.1940 2.2933 2.1492 1.0898 1.9588 2.1511 3.0055 3.4779 2.3989 3.0778 2.2520 2.5352 2.1449 2.3233 3.2170 2.2801 1.4695 3.8714 1.7942 1.5095 4.3448 3.2426 4.5709 1.2223 1.1414 1.0504 1.4051 1.3255 1.7694 2.6697 2.1464 2.3817 6.5143 1.8182 5.1829 2.4326 2.4724 1.9471 2.3624 1.8921 2.4724 1.8951 1.4751 1.3636 2.4322 2.0785 2.1110 1.4187 3.3070 1.8734 1.4881 2.0299 1.5182 2.1292 7.7037 1.4069 1.3783 1.6458 1.2872 1.7901 1.3181 5.0719 1.8484 1.3204 1.3382 3.1597 1.4650 2.8494 1.2176 1.2426 1.1595 1.1859 1.2757 1.2813 1.2664 1.1460 1.1437 1.1192 1.0994 1.1743 1.0398 1.1420 1.0694 1.0410 1.0898 1.5096 1.1259 1.6011 1.3777 1.1105 2.7258 1.1256 1.1482 1.1239 1.0891 1.0986 1.0835 1.3302 1.0760 1.0594 12.5297 1.0626 1.0668 1.0586 1.0634 1.0644 1.0407 1.0971 1.1045 1.0312 1.0325 1.0912 1.0356 1.0617 1.1000 1.1019 1.0994 1.1064 1.1043 1.0778 1.0893 1.1034 1.0909 1.1078 1.1080 1.1081 1.1087 1.1073 1.1037 1.0682 1.0661 1.0664 0.5677 0.0019 0.0028 0.0037 0.0065 0.0069 0.0072 0.0107 0.0156 0.0136 0.0195 0.0169 0.0251 0.0301 0.0279 0.0259 0.0292 0.0413 0.0383 0.0578 0.0377 0.0696 0.0664 0.0696 0.0715 0.0545 0.0407 0.1091 0.1664 0.0661 0.0647 0.1481 0.1415 0.0785 0.1485 0.1836 0.2709 0.3251 0.2604 0.3573 0.2627 0.3261 0.2827 0.4155 0.6029 0.4670 0.3289 1.0249 0.5086 0.4481 1.3323 0.9972 1.5189 0.4355 0.4281 0.4073 0.5655 0.5484 0.7865 1.1989 1.0242 1.1565 3.2601 0.9212 2.7340 1.3212 1.3740 1.1366 1.4370 1.1745 1.6427 1.2835 1.0040 0.9306 1.7298 1.4866 1.5162 1.0311 2.4422 1.3881 1.1649 1.6174 1.2133 1.7082 6.3511 1.2028 1.2264 1.5101 1.1828 1.6657 1.2532 4.8628 1.7984 1.2897 1.3435 3.2305 1.5090 2.9669 1.3125 1.3436 1.2831 1.3320 1.4793 1.4964 1.5331 1.3908 1.3909 1.3916 1.3768 1.4736 1.3093 1.4427 1.3531 1.3186 1.3843 1.9257 1.4463 2.0807 1.7935 1.4501 3.5658 1.4766 1.5101 1.4820 1.4383 1.4747 1.4593 1.8132 1.4737 1.8050 30.9831 5.6246 5.6556 5.6818 5.7435 5.7821 5.6889 6.0127 6.0981 5.7756 5.7920 6.1303 5.8315 6.0078 6.2678 6.2851 6.4151 6.5517 6.5568 6.4166 6.5445 6.6531 6.5801 6.6902 6.6991 6.7086 6.7267 6.7294 6.7623 7.7012 8.9381 9.1008 4084.0574 14.0035 10.3557 7.2002 5.8783 5.0350 2.9029 5.8792 1.4127 5.6597 3.2781 4.8701 1.6329 1.9115 4.1236 1.6141 3.5408 32.5115 3.7904 15.0635 4.7702 16.4592 3.4428 14.1676 4.8156 14.3095 1.0006 2.1233 47.7062 3.2492 153.7710 11.7082 28.3126 0.5603 10.9304 0.0755 90.3568 106.6579 1.2832 461.8376 10.5589 317.4296 2.9305 6.9931 96.3678 30.8560 64.4598 4.1238 97.9868 136.7451 177.1068 0.9548 662.5628 101.8220 19.6845 125.8369 44.9808 3.9549 225.5895 38.2839 119.0126 5.5288 35.7580 248.9935 19.9204 33.2421 47.8469 542.4875 61.6897 15.8860 68.8762 27.8841 5.5875 3.1744 72.1501 66.7928 122.5498 10.6600 130.9744 75.1239 7.0912 51.1527 5.2695 8.8769 20.5147 59.4718 1.3596 7.4407 49.9335 0.5227 3.3287 11.2704 0.6798 25.4278 2.1535 148.8654 43.6828 4.6669 99.7305 20.8251 12.2311 50.6620 32.2512 24.4745 14.9025 1.5375 1.1056 103.6062 10.6082 53.1231 1.0821 31.7489 5.4389 1.4042 3.5096 8.2396 2.5150 105.9562 31.9006 23.8556 27.6916 50.9282 25.4089 121.5456 64.9647 32.1169 10.2987 22.1524 10.1897 71.3528 1348.4725 130.6100 41.3594 57.1341 51.9612 35.6760 35.9589 25.8233 58.4395 6.7775 12.4998 42.8845 19.8027 22.0244 47.9249 2.0253 20.8275 74.6234 14.2380 1400.5457 587.4199 8.8205 106.6612 13.4447 0.6603 9.5270 2.5185 0.9040 93.0946 936.7987 75.9999 84.5785 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 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