Gaussian 16 GINC-C0052 OSASU81 Checking optimization ES64L-G16RevC.02 18-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 50 50 87 87 850 (5D, 7F) def2TZVP 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] 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 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;31;32;33;36;47;2;6;15;30;10;39;42;48;49;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;34;35;37;38;40;41;43;44;45;46;50/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0675,.4751,-2.3774;-.3339,.6118,-1.0957;.2398,1.7768,-.6639;.9664,2.2824,-1.7118;.067,2.1576,.3312;.8577,1.4546,-2.7988;1.55,3.1906,-1.7488;-.2397,-.3633,-2.9874;.9745,-.9781,-.357;1.7907,-1.3643,-.0079;2.8658,-.8007,-.7426;4.0942,-.7116,.119;3.1208,-1.4367,-1.5976;2.5908,.1757,-1.1519;4.1755,.5073,1.0201;4.1554,-1.5789,.776;4.993,-.6784,-.4929;5.3572,.3349,1.9145;2.9473,.6537,1.856;4.3655,1.7452,.2083;5.2031,-.5458,2.5307;5.4512,1.2182,2.5395;6.245,.2129,1.3006;3.1043,1.481,2.5427;2.7831,-.268,2.4059;2.102,.864,1.2069;3.4995,1.8966,-.4299;5.2646,1.6342,-.3908;4.4684,2.5853,.8891;-2.1727,-.824,.2036;-2.7725,-1.7091,-.8059;-1.472,-1.6276,1.2226;-3.5206,-.9272,-1.8588;-1.961,-2.2713,-1.277;-3.4401,-2.4338,-.3284;-.6776,-.7922,2.19;-2.1936,-2.2493,1.7632;-.7927,-2.2999,.6956;-3.8905,-1.8491,-2.8702;-4.4064,-.4487,-1.4241;-2.8861,-.1286,-2.2624;-1.5635,-.1549,3.0978;.0217,-1.4485,2.722;-.0772,-.0528,1.6453;-4.426,-1.3778,-3.5167;-1.0601,.4969,3.5967;-3.2512,.0763,.8337;-4.171,-.5298,1.3915;-3.0493,1.2829,.6631;-1.2418,-.0629,-.4479; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.2090673/Gau-3170602.inp" -scrdir="/tmp/slurmtmp.2090673/" 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 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 14 12 12 12 1 1 12 1 1 16 1 1 16 1 1 1 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 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 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 2 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 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 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 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 960 A 850 A 1346 960 2065.9384703676 50 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 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03244 0.00057 0.00148 0.00195 0.00222 0.00239 0.00270 0.00328 0.00387 0.00447 0.00526 0.00542 0.00582 0.00803 0.00918 0.01128 0.01259 0.01292 0.01454 0.01534 0.01874 0.02203 0.02309 0.02574 0.03292 0.03557 0.03626 0.03779 0.03927 0.03993 0.04174 0.04235 0.04400 0.04528 0.04555 0.04593 0.04617 0.04645 0.04678 0.04716 0.04922 0.04940 0.04994 0.05180 0.05342 0.05526 0.05834 0.06046 0.06279 0.06429 0.06942 0.07105 0.07398 0.07575 0.08665 0.09046 0.09326 0.09610 0.10114 0.10206 0.10388 0.10532 0.11122 0.11455 0.11723 0.11898 0.12118 0.12218 0.12521 0.12589 0.13655 0.13758 0.14195 0.14385 0.15327 0.15554 0.16149 0.16513 0.16556 0.17083 0.17354 0.17489 0.17610 0.17883 0.19451 0.19711 0.19889 0.20581 0.23607 0.23928 0.24470 0.24901 0.25927 0.26600 0.27623 0.28627 0.29223 0.29441 0.29968 0.30010 0.30176 0.31760 0.31909 0.32255 0.32435 0.32606 0.32817 0.32876 0.33222 0.33353 0.33389 0.33447 0.34037 0.34182 0.34581 0.34660 0.34935 0.35163 0.35298 0.35322 0.35403 0.35420 0.35457 0.35488 0.35518 0.35600 0.36216 0.36569 0.36896 0.37677 0.38350 0.39052 0.39546 0.39913 0.42669 0.44101 0.46365 0.49081 0.52261 0.52268 0.54897 0.57585 0.59969 0.80705 2.430287777e-10 -1.91346290e-08 Linear search 1 2 0.00035042 0.00000019 0.00000006 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 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 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 2.55267 2.50799 2.04423 2.58753 4.07352 2.43048 2.59222 2.04010 2.59009 2.04138 1.83033 2.68165 2.84112 2.07050 2.06660 2.86897 2.05926 2.05621 2.81968 2.81975 2.82015 2.05206 2.05239 2.05265 2.05372 2.05179 2.05270 2.05343 2.05257 2.05259 2.78030 2.78827 2.91380 2.48525 2.85360 2.06727 2.06809 2.84394 2.06895 2.06271 2.67889 2.07214 2.07303 2.68203 2.07252 2.07328 1.81919 1.81956 2.33227 2.33338 1.98975 2.12592 2.16751 1.83070 1.64325 2.23639 1.82866 2.19153 1.47964 1.87272 2.12191 2.28818 1.91852 2.24299 2.12165 1.81305 1.86948 1.93012 1.92508 1.93752 1.86326 1.94679 1.85834 2.02001 1.92277 1.93151 1.85182 1.83849 1.89316 1.88027 1.94713 1.92977 1.90403 1.89798 1.90381 1.89780 1.89566 1.89838 1.92365 1.92358 1.92416 1.88545 1.90223 1.90071 1.92653 1.91998 1.92815 1.91065 1.89858 1.88854 1.92866 1.91266 1.92420 1.91677 1.92577 1.85123 1.94876 1.88170 1.93663 1.94948 1.87520 1.92651 1.90899 1.92471 1.87679 1.97307 1.91484 1.87245 1.92505 1.90084 1.87422 1.86352 1.92858 1.92545 1.93507 1.94099 1.87111 1.90824 1.89242 1.92185 1.93543 1.93455 1.87070 1.88224 1.88478 2.00352 1.98032 2.29900 3.50031 3.12403 3.17315 3.21526 0.00736 -1.85126 2.92022 -3.13214 1.29243 -0.21928 -0.00613 3.13331 -0.00532 3.10970 1.71362 -1.45455 -2.92586 0.18915 0.85296 -0.99087 3.09099 -0.07492 1.96294 -2.16615 2.81241 -1.43292 0.72118 -1.65683 0.38103 2.53513 0.00190 3.13535 -3.10964 0.02380 0.00240 -3.13171 2.52984 -1.69629 0.35926 -1.44323 0.65699 2.75053 2.74542 -1.43754 0.65599 0.72204 2.82227 -1.36739 3.01982 0.93048 -1.19151 0.88155 -1.20779 2.95341 -1.12390 3.06995 0.94796 -1.08499 3.10463 1.01010 1.03147 -1.06210 3.12656 3.10609 1.01252 -1.08201 3.04216 0.94853 -1.15613 0.96692 -1.12671 3.05182 -1.10406 3.08549 0.98084 1.11152 -0.99755 -3.08809 -3.11060 1.06351 -1.02703 -1.03585 3.13827 1.04773 3.11451 -1.07510 0.96646 0.95898 3.05256 -1.18907 -1.13979 0.95379 2.99534 3.00679 -1.11976 0.91096 -1.13439 1.02224 3.05296 0.99720 -3.12935 -1.09863 1.03629 -2.08041 -1.10056 2.06593 3.08293 -0.03376 2.97957 -1.19772 0.86829 0.90596 3.01186 -1.20531 -1.15454 0.95135 3.01736 1.30573 -2.86535 -0.82370 -0.84526 1.26684 -2.97469 -2.89794 -0.78584 1.25581 3.05673 0.95499 -1.12511 -2.95591 1.24152 -0.83413 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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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2.05270 2.05343 2.05257 2.05259 2.78030 2.78826 2.91376 2.48555 2.85361 2.06728 2.06809 2.84393 2.06895 2.06271 2.67889 2.07214 2.07303 2.68203 2.07252 2.07328 1.81919 1.81957 2.33228 2.33339 1.98974 2.12591 2.16754 1.83071 1.64342 2.23644 1.82859 2.19144 1.47972 1.87271 2.12190 2.28820 1.91853 2.24299 2.12164 1.81306 1.86941 1.93014 1.92506 1.93752 1.86324 1.94682 1.85833 2.02002 1.92273 1.93153 1.85180 1.83851 1.89317 1.88027 1.94710 1.92979 1.90402 1.89800 1.90381 1.89780 1.89566 1.89839 1.92366 1.92357 1.92416 1.88545 1.90223 1.90071 1.92652 1.91998 1.92816 1.91065 1.89858 1.88855 1.92866 1.91266 1.92419 1.91677 1.92573 1.85119 1.94874 1.88175 1.93669 1.94947 1.87521 1.92651 1.90897 1.92471 1.87680 1.97302 1.91483 1.87248 1.92504 1.90085 1.87426 1.86352 1.92858 1.92544 1.93507 1.94099 1.87110 1.90823 1.89246 1.92182 1.93546 1.93453 1.87070 1.88225 1.88478 2.00353 1.98033 2.29898 3.49983 3.12394 3.17222 3.21520 0.00740 -1.85120 2.92004 -3.13219 1.29239 -0.21955 -0.00616 3.13337 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-0.83394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001537 0.000350 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.445831e-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 1 1 1 2 2 2 3 3 4 4 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 30 30 31 31 31 32 32 32 33 33 33 36 36 36 39 42 47 47 2 6 8 3 9 50 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 47 50 33 34 35 36 37 38 39 40 41 42 43 44 45 46 48 49 1.3508 1.3272 1.0818 1.3693 2.1556 1.2862 1.3717 1.0796 1.3706 1.0803 0.9686 1.4191 1.5035 1.0957 1.0936 1.5182 1.0897 1.0881 1.4921 1.4921 1.4924 1.0859 1.0861 1.0862 1.0868 1.0858 1.0862 1.0866 1.0862 1.0862 1.4713 1.4755 1.5419 1.3151 1.5101 1.094 1.0944 1.5049 1.0948 1.0915 1.4176 1.0965 1.097 1.4193 1.0967 1.0971 0.9627 0.9629 1.2342 1.2348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 1 3 3 9 2 2 4 3 3 6 1 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 31 31 31 32 32 47 30 30 30 33 33 34 30 30 30 36 36 37 31 31 31 39 39 40 32 32 32 42 42 43 33 36 30 30 48 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 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 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 42 47 47 47 6 8 8 3 9 50 9 50 50 4 5 5 6 7 7 4 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 32 47 50 47 50 50 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 48 49 49 114.0045 121.8061 124.1892 104.8913 94.1515 128.136 104.7743 125.5656 84.777 107.299 121.5763 131.1029 109.9233 128.5137 121.5613 103.8803 107.1133 110.5879 110.2991 111.0115 106.7567 111.5429 106.4752 115.7378 110.1665 110.6676 106.1014 105.3378 108.4701 107.7314 111.5625 110.5679 109.0931 108.7461 109.0805 108.736 108.6135 108.7691 110.2168 110.2129 110.2462 108.0282 108.9897 108.9028 110.382 110.0066 110.475 109.4722 108.7806 108.2053 110.5043 109.5873 110.2485 109.8227 110.3387 106.0676 111.6558 107.8137 110.9607 111.6967 107.4412 110.381 109.3771 110.2775 107.5321 113.0487 109.7123 107.2837 110.2971 108.91 107.3849 106.7717 110.4993 110.3199 110.8711 111.2106 107.2065 109.3343 108.4276 110.1138 110.8923 110.8413 107.1835 107.8446 107.9899 114.793 113.4641 131.7231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 A90 A91 2 2 2 9 50 9 10 30 10 31 12 31 -1 -1 -2 200.5528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9935 181.8083 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 6 6 6 8 8 8 2 8 1 1 9 9 50 50 1 3 50 1 1 1 3 3 3 9 9 9 2 2 5 5 3 7 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 32 32 32 47 47 47 50 50 50 31 31 31 47 47 47 50 50 50 31 31 32 32 50 50 30 30 30 34 34 34 35 35 35 30 30 30 37 37 37 38 38 38 31 40 41 32 43 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 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 30 30 30 30 30 30 30 30 30 30 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 33 33 33 36 36 2 2 2 2 2 2 6 6 3 3 3 3 3 3 10 10 10 30 30 30 30 30 30 30 30 30 4 4 4 4 6 6 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 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 47 47 47 47 47 47 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 42 42 3 9 50 3 9 50 4 4 4 5 4 5 4 5 11 11 11 31 32 47 31 32 47 31 32 47 6 7 6 7 1 1 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 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 48 49 48 49 48 49 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 45 45 46 46 0.4219 -106.0694 167.3161 -179.4581 74.0505 -12.5639 -0.3513 179.5254 -0.3047 178.1725 98.1833 -83.3394 -167.6397 10.8375 48.8712 -56.7729 177.1009 -4.2924 112.4683 -124.1111 161.1393 -82.1001 41.3205 -94.9292 21.8315 145.2521 0.1088 179.6422 -178.1695 1.3639 0.1375 -179.434 144.9493 -97.1904 20.584 -82.691 37.643 157.5937 157.3007 -82.3652 37.5854 41.3699 161.7039 -78.3454 173.0229 53.3128 -68.2685 50.5092 -69.201 169.2177 -64.3946 175.8952 54.3139 -62.1652 177.882 57.8743 59.099 -60.8538 179.1385 177.9661 58.0132 -61.9945 174.3029 54.3466 -66.2413 55.4003 -64.556 174.8561 -63.2579 176.7857 56.1979 63.6855 -57.1552 -176.9343 -178.2245 60.9348 -58.8442 -59.3496 179.8097 60.0307 178.4481 -61.5986 55.374 54.9456 174.8988 -68.1285 -65.3053 54.6479 171.6206 172.2766 -64.1575 52.1944 -64.9958 58.57 174.9219 57.1355 -179.2986 -62.9467 59.3749 -119.1985 -63.0574 118.3692 176.6389 -1.9345 170.7166 -68.6244 49.7493 51.9079 172.5668 -69.0594 -66.1505 54.5085 172.8822 74.813 -164.1723 -47.1944 -48.43 72.5847 -170.4374 -166.0397 -45.025 71.9529 175.1379 54.7168 -64.464 -169.361 71.1338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.349983 0.000000 2.158685 1.368487 0.000000 2.125346 2.204812 1.371752 0.000000 3.188563 2.141538 1.079398 2.235719 0.000000 1.327182 2.242911 2.245695 1.370541 3.303926 0.000000 3.156990 3.259712 2.211889 1.080184 2.755502 2.143641 0.000000 1.081375 2.130241 3.195013 3.175075 4.178688 2.131823 4.167367 0.000000 2.648826 2.187509 2.867608 3.530791 3.336110 3.448788 4.432424 2.961639 0.000000 3.459322 3.098717 3.563988 4.108690 3.935760 4.075007 4.882202 3.741893 0.968104 0.000000 3.482848 3.515317 3.680356 3.748664 4.211603 3.653310 4.321350 3.856763 1.938343 1.418856 0.000000 4.884041 4.778535 4.654129 4.700965 4.949303 4.866280 5.018842 5.343565 3.167027 2.397524 1.503072 0.000000 3.685868 4.047610 4.415698 4.299583 5.095606 3.863213 4.889005 3.791727 2.521170 2.073988 1.095739 2.102359 0.000000 2.821009 2.957499 2.885911 2.718524 3.535098 2.711351 3.244875 3.416315 2.139034 2.078537 1.093822 2.159322 1.754839 0.000000 5.330917 4.982127 4.465048 4.573025 4.480826 5.146700 4.664756 6.025905 3.788014 3.201091 2.555988 1.517979 3.426903 2.708994 0.000000 5.556395 5.334441 5.354052 5.591871 5.556509 5.732044 5.992592 5.912557 3.429741 2.500518 2.138914 1.089770 2.593185 3.040315 2.100530 0.000000 5.398333 5.513965 5.352574 5.144493 5.743529 5.193018 5.329232 5.805458 4.032026 3.310705 2.145355 1.087938 2.302273 2.633352 2.088916 1.767154 0.000000 6.813266 6.444123 5.908901 6.018529 5.815159 6.611688 6.005829 7.472741 5.108052 4.393566 3.815364 2.431931 4.524924 4.132965 1.492077 2.530444 2.637283 0.000000 5.123092 4.413659 3.865454 4.393878 3.589331 5.164741 4.624178 5.886368 3.384058 2.980643 2.978946 2.489201 4.040637 3.066377 1.492793 2.758641 3.387726 2.431600 0.000000 5.174140 5.006960 4.217031 3.940795 4.320057 4.629458 3.721130 5.988879 4.385815 4.043010 3.104051 2.473383 3.864626 2.731926 1.492492 3.378791 2.599882 2.425597 2.432607 0.000000 7.176688 6.719258 6.343002 6.629287 6.206915 7.161502 6.754262 7.752830 5.138715 4.331146 4.030157 2.659574 4.708728 4.572312 2.108797 2.289905 3.033849 1.085905 2.642409 3.368066 0.000000 7.328771 6.859224 6.142625 6.270534 5.894803 7.046461 6.123650 8.089088 5.766614 5.153424 4.640251 3.379963 5.440062 4.784852 2.107446 3.551394 3.605900 1.086092 2.656138 2.625011 1.781402 0.000000 7.194203 7.013025 6.508986 6.420368 6.549015 6.882521 6.341018 7.795494 5.651907 4.903097 4.076848 2.622340 4.569533 4.401034 2.109093 2.802102 2.361849 1.086249 3.373029 2.659589 1.781727 1.782074 0.000000 5.868623 5.080803 4.309872 4.828457 3.817580 5.794746 4.873970 6.720532 4.357925 4.040720 4.007008 3.414927 5.065125 3.951902 2.100937 3.686361 4.176803 2.604614 1.086644 2.666443 2.917725 2.361552 3.607658 0.000000 5.550275 4.769744 4.480277 5.173054 4.191100 5.810563 5.544715 6.183310 3.377642 2.830744 3.194221 2.673047 4.184173 3.590435 2.111910 2.501596 3.668142 2.689074 1.085752 3.374381 2.439036 3.057000 3.665730 1.783570 0.000000 4.139680 3.361391 2.792981 3.438086 2.565481 4.235828 3.801836 4.957967 2.666481 2.556955 2.674827 2.763063 3.767770 2.505248 2.112185 3.220215 3.691385 3.373006 1.086336 2.626271 3.654662 3.621902 4.194876 1.780389 1.784060 0.000000 4.194207 4.097395 3.270234 2.865070 3.525546 3.575699 2.685927 5.062538 3.826893 3.705671 2.788353 2.730936 3.552196 2.075734 2.118917 3.736853 2.977498 3.374425 2.659932 1.086453 4.199208 3.617581 3.656171 3.027460 3.638779 2.387147 0.000000 5.683303 5.734609 5.034272 4.543185 5.273628 5.025117 4.250341 6.405496 5.023033 4.605006 3.436132 2.670713 3.934823 3.139461 2.108732 3.593850 2.330705 2.647841 3.373325 1.086120 3.645741 2.965521 2.416988 3.646368 4.194961 3.626027 1.785020 0.000000 5.872893 5.558479 4.576787 4.372786 4.457281 5.283594 3.980259 6.774086 5.143789 4.855394 4.086072 3.406294 4.916963 3.673921 2.102651 4.177500 3.582880 2.627875 2.641960 1.086200 3.610902 2.357652 2.992309 2.411387 3.644522 2.943484 1.775692 1.782333 0.000000 3.656175 2.670362 3.651929 4.813742 3.731219 4.836270 5.812651 3.759101 3.200417 4.005654 5.126591 6.268437 5.625045 5.052437 6.537436 6.398655 7.200986 7.808332 5.579275 7.024905 7.739146 8.231034 8.551939 6.215378 5.451501 4.704119 6.322703 7.855572 7.496533 0.000000 3.912319 3.378993 4.609315 5.543664 4.930228 5.211459 6.601537 3.603477 3.843959 4.645296 5.711372 7.000152 5.952533 5.695356 7.518082 7.107478 7.839935 8.813171 6.736855 7.994578 8.723320 9.348265 9.457638 7.478462 6.577029 5.867987 7.244374 8.714727 8.587622 1.470528 0.000000 4.444216 3.418259 4.251898 5.462992 4.182151 5.576623 6.416871 4.565159 2.983633 3.496964 4.833413 5.747962 5.392952 5.039427 6.040908 5.645337 6.755804 7.139225 5.013542 6.817723 6.887497 7.600176 7.933798 5.687569 4.621073 4.356777 6.313990 7.656669 7.290309 1.474815 2.411004 0.000000 3.887168 3.620227 4.783306 5.518698 5.213701 5.072094 6.532928 3.515058 4.739596 5.641512 6.484417 7.870380 6.666054 6.250183 8.341179 8.141771 8.626093 9.728660 7.624489 8.579400 9.773197 10.219601 10.327048 8.310363 7.639274 6.649846 7.700468 9.268037 9.149531 2.465990 1.509818 3.765948 0.000000 3.587228 3.315458 4.648214 5.430857 5.129666 4.913553 6.510091 3.086825 3.337023 4.063039 5.074045 6.406749 5.159866 5.169302 7.117108 6.488839 7.177097 8.398477 6.516310 7.639594 8.294539 9.037805 8.952812 7.370680 6.331097 5.701514 6.921392 8.261234 8.343634 2.081261 1.093844 2.627063 2.139451 0.000000 4.996297 4.417299 5.602024 6.600961 5.815056 6.300241 7.651895 4.647480 4.648438 5.348585 6.527030 7.741495 6.756498 6.622553 8.274344 7.722840 8.615443 9.491517 7.423113 8.870153 9.297443 10.030736 10.171456 8.148473 7.134038 6.629238 8.180466 9.608559 9.445548 2.116779 1.094866 2.632284 2.149025 1.764613 0.000000 4.798152 3.589604 3.947909 5.232601 3.565209 5.682719 6.028178 5.213551 3.041576 3.354264 4.599545 5.202446 5.402747 4.773605 5.158465 5.096740 6.274372 6.145374 3.916911 5.983218 5.895671 6.459527 7.051499 4.426569 3.506828 3.381663 5.616221 6.917972 6.291403 2.486399 3.768991 1.504957 4.949144 3.981854 4.082730 0.000000 5.447856 4.451699 5.293548 6.526681 5.155747 6.621244 7.479382 5.471947 4.018425 4.449136 5.828778 6.678624 6.340206 6.104779 6.979721 6.460219 7.694548 7.982277 5.904692 7.835599 7.629015 8.430253 8.802645 6.526193 5.395038 5.334280 7.376320 8.680270 8.277748 2.112880 2.688321 1.095229 4.077679 3.049109 2.441776 2.145671 0.000000 4.228924 3.449244 4.419701 5.466965 4.554262 5.388045 6.450513 4.197683 2.445010 2.836258 4.207207 5.170769 4.617317 4.581450 5.715660 5.001059 6.125123 6.800746 4.904910 6.573307 6.511054 7.400216 7.497296 5.735346 4.454225 4.318694 6.107453 7.304061 7.182138 2.079625 2.554065 1.091443 3.981282 2.292770 2.841646 2.126036 1.762035 0.000000 4.616371 4.674868 5.922337 6.480744 6.477949 5.784897 7.500304 3.943290 5.544668 6.379975 7.160563 8.601443 7.137846 7.004243 9.259982 8.837745 9.270373 10.638826 8.680830 9.516246 10.656538 11.222308 11.152382 9.450755 8.652978 7.739103 8.636975 10.104356 10.181790 3.667457 2.351782 4.759163 1.417586 2.537667 2.646820 6.086558 4.950548 4.744978 0.000000 4.666751 4.221176 5.207529 6.033964 5.466738 5.763977 6.987757 4.451110 5.511212 6.422516 7.312566 8.643547 7.593823 7.030283 8.974265 8.912010 9.448295 10.348438 8.127260 9.188360 10.391958 10.754596 11.014294 8.710389 8.148077 7.141800 8.306176 9.946679 9.660239 2.789280 2.154196 4.123833 1.096666 3.053457 2.464764 5.204278 4.277588 4.580327 2.078052 0.000000 3.016891 2.902261 3.994583 4.577907 4.546818 4.100023 5.564098 2.753895 4.388221 5.336880 5.987132 7.398330 6.183573 5.596594 7.813113 7.805049 8.094085 9.252781 7.183430 7.886808 9.411823 9.715025 9.807545 7.846302 7.345193 6.156469 6.945129 8.546637 8.449053 2.659650 2.152313 4.048696 1.096969 2.533388 3.059614 5.014174 4.602419 4.224553 2.082901 1.765385 0.000000 5.747568 4.436809 4.597153 5.955953 3.957317 6.574364 6.661522 6.230960 4.365103 4.728498 5.897757 6.418080 6.755158 5.952027 6.139286 6.334358 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9.185862 9.061352 2.467314 1.510062 3.766879 0.000000 3.445012 3.214250 4.558827 5.313063 5.070584 4.770892 6.393094 2.924305 3.310738 4.022057 5.029512 6.369004 5.136224 5.099957 7.055086 6.474948 7.143011 8.350598 6.447684 7.552137 8.264888 8.977217 8.909406 7.294175 6.281235 5.619645 6.819808 8.178274 8.250457 2.079953 1.093954 2.631656 2.138504 0.000000 4.873936 4.332103 5.535796 6.507909 5.781633 6.178486 7.561840 4.501695 4.626360 5.320978 6.495361 7.715600 6.740315 6.571247 8.224674 7.720431 8.592016 9.456444 7.366324 8.793240 9.281755 9.982141 10.140517 8.081908 7.097253 6.558603 8.088238 9.536253 9.361702 2.117503 1.094384 2.626091 2.150217 1.765137 0.000000 4.770200 3.556065 3.940466 5.232075 3.566783 5.671119 6.037485 5.175589 3.053722 3.406385 4.636848 5.232563 5.451081 4.799521 5.153653 5.148619 6.304316 6.149364 3.895041 5.950803 5.919261 6.442697 7.062103 4.381009 3.512819 3.345888 5.571387 6.895872 6.243695 2.486096 3.768848 1.504946 4.950522 3.982885 4.078404 0.000000 5.368901 4.384933 5.257073 6.483228 5.142880 6.555981 7.445559 5.374240 4.017404 4.465692 5.839923 6.694177 6.365321 6.098999 6.964635 6.500684 7.714355 7.983178 5.872073 7.792875 7.650452 8.412923 8.811643 6.477027 5.385305 5.284389 7.316841 8.648152 8.223185 2.113175 2.688362 1.094841 4.074550 3.057912 2.436010 2.146312 0.000000 4.153238 3.378851 4.372880 5.416629 4.524562 5.323694 6.407118 4.111336 2.439704 2.836635 4.208272 5.173393 4.638111 4.565700 5.686519 5.024543 6.135575 6.784989 4.854003 6.524816 6.510284 7.368020 7.492014 5.672123 4.417886 4.253295 6.046309 7.267377 7.123214 2.079792 2.552949 1.091539 3.983810 2.297203 2.829772 2.126279 1.761896 0.000000 4.470664 4.591956 5.830564 6.339182 6.420632 5.611529 7.349754 3.780002 5.514581 6.330095 7.099185 8.544466 7.091843 6.917178 9.184028 8.804984 9.210320 10.574200 8.609881 9.409864 10.612249 11.147104 11.086070 9.373408 8.602460 7.658849 8.517733 9.994520 10.071877 3.666067 2.350601 4.757688 1.417609 2.527229 2.655560 6.083877 4.951827 4.739890 0.000000 4.592802 4.192084 5.176364 5.965914 5.464844 5.672637 6.914623 4.365652 5.519723 6.427905 7.308663 8.637404 7.605199 7.007578 8.946267 8.927540 9.438221 10.329201 8.102984 9.128659 10.392661 10.722611 10.993589 8.676172 8.145032 7.108821 8.233410 9.884649 9.593904 2.800706 2.154620 4.128194 1.096527 3.052233 2.460187 5.214478 4.271682 4.583858 2.078361 0.000000 2.934177 2.859134 3.922874 4.468893 4.495528 3.983882 5.444617 2.690564 4.394110 5.335329 5.974548 7.377982 6.196131 5.557979 7.763739 7.807267 8.070804 9.210215 7.136139 7.803958 9.389661 9.656952 9.764930 7.786243 7.320433 6.101473 6.850338 8.462773 8.356720 2.653040 2.152718 4.048022 1.096999 2.538657 3.059761 5.010750 4.596636 4.232957 2.082857 1.765630 0.000000 5.724713 4.413701 4.604661 5.967703 3.979829 6.569796 6.685602 6.193825 4.378178 4.784586 5.939744 6.454589 6.805505 5.984680 6.144933 6.393646 7.527236 7.052968 4.745605 6.836514 6.839168 7.163501 8.038991 4.949808 4.432952 4.232922 6.461449 7.853881 6.940497 3.033075 4.373577 2.386107 5.384633 4.878637 4.523493 1.419269 2.562662 3.311541 6.627625 5.358964 5.509536 0.000000 5.424713 4.318748 4.676325 5.878305 4.328198 6.288707 6.641466 5.779784 3.268883 3.308783 4.573208 4.931574 5.369372 4.957430 4.903620 4.635111 6.015365 5.700869 3.686332 5.932523 5.298347 6.047284 6.623681 4.212911 3.024083 3.427590 5.735223 6.829585 6.245236 3.397904 4.507582 2.123948 5.815545 4.541119 4.711366 1.096729 2.544939 2.343887 6.833105 6.155736 5.919574 2.080219 0.000000 4.057127 2.818150 2.964708 4.232949 2.574097 4.794625 4.986722 4.639097 2.462080 2.881210 3.906211 4.516434 4.814492 3.906981 4.322942 4.626885 5.561293 5.446693 3.087100 4.964413 5.386566 5.713390 6.334309 3.592429 2.971134 2.367603 4.523627 5.930380 5.254207 2.656116 4.000758 2.145731 4.992561 4.120704 4.563849 1.097134 3.052690 2.543255 6.171061 5.337735 4.811352 2.079909 1.765639 0.000000 4.871403 5.093353 6.235332 6.631772 6.844527 5.879087 7.582734 4.210658 6.251445 7.100299 7.773088 9.239216 7.752966 7.490913 9.838742 9.572124 9.864577 11.262409 9.286572 9.948243 11.363257 11.805105 11.755040 10.012741 9.355400 8.296318 9.004801 10.515489 10.586263 4.385156 3.191518 5.589739 1.942353 3.441765 3.504080 6.852703 5.796408 5.636964 0.962671 2.286605 2.351088 7.311980 7.661339 6.877968 0.000000 6.075446 4.740894 4.657743 5.988857 3.866838 6.762611 6.577437 6.672417 4.700716 5.024596 6.045781 6.378925 7.000380 6.044549 5.851008 6.348124 7.438922 6.658285 4.384346 6.499301 6.483430 6.636660 7.686222 4.391617 4.142785 3.982003 6.211343 7.551038 6.465351 3.806271 5.213522 3.212070 6.150710 5.676871 5.446167 1.945656 3.492059 4.038581 7.438026 6.118510 6.155219 0.962872 2.392558 2.251162 8.089913 0.000000 4.572628 3.494730 4.129802 5.348652 3.941148 5.591235 6.231639 4.815305 4.517623 5.334109 6.385110 7.423384 7.008804 6.161157 7.413252 7.616288 8.381020 8.661477 6.281077 7.756748 8.651252 8.905160 9.490030 6.684766 6.247740 5.383504 7.023737 8.679747 8.039693 1.541919 2.473689 2.496745 2.882756 3.411453 2.782403 3.038123 2.720659 3.424442 4.227095 2.599919 3.100449 2.836122 4.077193 3.278747 4.736429 3.551728 0.000000 5.685199 4.661654 5.352761 6.577070 5.124949 6.767115 7.465612 5.797173 5.452946 6.200549 7.365138 8.370106 7.953145 7.247486 8.395781 8.447193 9.359335 9.571559 7.205835 8.852718 9.458237 9.818902 10.433625 7.593457 7.037608 6.388711 8.170770 9.785962 9.125197 2.344515 2.862322 2.919625 3.331704 3.883178 2.680736 3.593656 2.647600 3.877959 4.479137 2.821135 3.868542 3.139790 4.495182 4.128046 4.988931 3.948673 1.234184 0.000000 4.392781 3.286554 3.562519 4.734920 3.254282 5.179324 5.494210 4.854770 4.731337 5.586573 6.437326 7.434915 7.136620 6.022869 7.244570 7.775581 8.348027 8.527238 6.124535 7.372173 8.656804 8.663396 9.348972 6.398113 6.291142 5.166753 6.583030 8.315236 7.549683 2.327734 3.344750 3.359473 3.382751 4.187326 3.874563 3.504529 3.799086 4.235744 4.795226 3.052733 3.222802 3.199359 4.599702 3.403541 5.142322 3.633110 1.234769 2.253068 0.000000 2.371631 1.286156 2.361714 3.444365 2.692000 3.477838 4.465103 2.724945 2.407507 3.344255 4.199052 5.407640 4.750843 3.911806 5.619064 5.752822 6.268807 7.001483 4.805928 5.886325 7.108938 7.408997 7.677660 5.457843 4.923105 3.810107 5.080606 6.686031 6.385243 1.315139 2.228295 2.256974 2.795193 2.416461 3.182322 2.773054 3.203175 2.513221 3.974977 3.330614 2.445557 3.541369 3.661624 2.393867 4.594481 4.075863 2.357527 3.451293 2.506168 0.000000 C13H28N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;31;32;33;36;47;2;6;15;30;10;39;42;48;49;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;34;35;37;38;40;41;43;44;45;46;50/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.343,2.4034,.151;-.4925,1.1157,.5308;.3216,.974,1.6226;.9265,2.1858,1.8403;.3849,.0418,2.1634;.5051,3.0932,.9035;1.6294,2.4573,2.6143;-.8791,2.8146,-.6938;.656,.3327,-1.1167;1.4272,.0674,-1.6393;2.4624,.9961,-1.357;3.8017,.3129,-1.3633;2.4994,1.7709,-2.1308;2.2791,1.5118,-.4102;4.1845,-.3992,-.0783;3.8346,-.442,-2.1485;4.5986,1.0317,-1.5425;5.4486,-1.1497,-.334;3.1262,-1.3584,.3534;4.4251,.5868,1.0158;5.2638,-1.8917,-1.105;5.7562,-1.6348,.5878;6.2108,-.449,-.6624;3.4998,-1.9063,1.2144;2.9119,-2.0397,-.4644;2.2353,-.8,.6261;3.5028,1.1186,1.2334;5.1983,1.2802,.6979;4.7482,.0422,1.8983;-2.3079,-.5463,-.3075;-3.1716,.259,-1.185;-1.6262,-1.5898,-1.0971;-3.9202,1.3184,-.412;-2.5279,.7387,-1.9282;-3.8739,-.3848,-1.7236;-.5848,-2.3384,-.3098;-2.3659,-2.2856,-1.5061;-1.1431,-1.0941,-1.9411;-4.5405,2.161,-1.3685;-4.667,.8581,.2458;-3.2298,1.8835,.2263;-1.226,-3.2363,.5829;.0592,-2.8796,-1.0135;.0536,-1.6334,.2373;-5.085,2.7966,-.8927;-.5608,-3.5788,1.189;-3.1322,-1.1528,.8458;-4.059,-1.8859,.4898;-2.7553,-.7889,1.9639;-1.3892,.275,.1521; 0.4003334 0.1560488 0.1355886 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= 945 939 945 945 945 MxSgAt= 50 MxSgA2= 50. 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= 945 945 945 945 945 MxSgAt= 50 MxSgA2= 50. 1 1.18465762e+01 -5.54788305e-01 -2.42677297e+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 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 7 6 6 6 1 1 6 1 1 8 1 1 8 1 1 1 1 6 8 8 1 -0.000011294 0.000034223 -0.000024686 -0.008647804 -0.006418931 0.006204523 0.000048763 -0.000030047 -0.000035594 -0.000049821 0.000025842 -0.000038822 0.000006158 0.000001483 -0.000019950 0.000072357 -0.000051764 0.000018257 -0.000002916 -0.000004505 -0.000019221 -0.000016453 -0.000009180 0.000002983 -0.000011664 0.000008073 0.000037046 -0.000011243 -0.000039871 -0.000025558 0.000038968 0.000015709 -0.000015975 -0.000021057 -0.000031474 -0.000036998 -0.000012895 -0.000004869 0.000029216 -0.000008537 0.000009881 0.000006828 0.000020742 0.000056754 0.000018106 0.000009145 0.000010634 0.000032625 0.000006647 0.000004612 0.000008022 -0.000016621 0.000015285 -0.000000353 -0.000054985 0.000030537 -0.000000484 -0.000021312 -0.000014497 0.000006346 0.000003863 0.000014773 0.000003332 -0.000000098 0.000004441 0.000004023 0.000003675 0.000008013 0.000009671 0.000007279 0.000007662 -0.000007551 -0.000005603 -0.000010251 -0.000003226 0.000047678 -0.000026521 0.000023641 0.000015714 -0.000005009 -0.000012501 0.000007566 -0.000015266 0.000000709 0.000008164 0.000004329 -0.000005897 0.006718434 0.005462379 -0.004740961 0.000013230 -0.000008322 0.000015329 -0.000043984 0.000017325 0.000017367 -0.000018938 -0.000015635 -0.000006586 -0.000000743 -0.000012286 0.000019068 0.000000130 -0.000006953 -0.000001407 -0.000037070 0.000016825 0.000037565 0.000017050 -0.000009279 -0.000003572 0.000006316 0.000003782 0.000014261 0.000029872 -0.000001950 -0.000009428 0.000008667 0.000000223 -0.000008758 0.000021598 -0.000015513 -0.000006316 -0.000000639 0.000040944 -0.000026946 0.000005691 0.000012731 0.000005896 0.000012182 -0.000002076 0.000001574 -0.000014874 -0.000020678 0.000018627 0.000008083 -0.000001082 0.000009858 -0.000032295 -0.000006875 0.000037383 0.000006074 0.000014862 -0.000037155 0.000015296 0.000002568 -0.000017508 0.001881503 0.000938947 -0.001476801 0.008647804 0.001313018 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1107.63298777070 -1107.63298837821 -0.000000607511 -1107.63298837041 0.000000007794 -1107.63298838163 -0.000000011218 -1107.63298838226 -0.000000000632 -1107.63298838230 -0.000000000036 -1107.63298838 6 1.103070799460e+03 -6.732043425515e+03 2.449966056196e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762070170 LenY= 14761147610 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) PT815630.900S 2025-07-18T09:34:43.000 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 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 N C C C H H C H H O H H O H H H H C O O H 0.289595 -0.492226 -0.062382 0.032721 0.128171 -0.698069 0.102593 0.131677 0.327335 -0.583704 0.050035 0.013800 0.070356 0.101444 0.134372 0.106792 0.118491 -0.134970 -0.169336 -0.174867 0.126870 0.123239 0.125711 0.136789 0.134497 0.070370 0.122810 0.130117 0.126532 -0.110552 0.007967 -0.009194 0.109655 0.089645 0.077774 0.147250 0.082153 0.100571 -0.632948 0.060845 0.064324 -0.621345 0.052348 0.020110 0.374280 0.370601 0.702091 -0.727599 -0.725911 0.179174 -0.00000 -18.96845 -18.96572 -18.96413 -18.91741 -18.91717 -14.30670 -14.19797 -14.16930 -14.14134 -10.15582 -10.10344 -10.10230 -10.09352 -10.09272 -10.09245 -10.09147 -10.09079 -10.07633 -10.07521 -10.07234 -10.04905 -10.04265 -1.02075 -1.00235 -0.99596 -0.99465 -0.98221 -0.94527 -0.93567 -0.89067 -0.80138 -0.74275 -0.72911 -0.70878 -0.70694 -0.67867 -0.67618 -0.63347 -0.58698 -0.57239 -0.56971 -0.53412 -0.52678 -0.51150 -0.50328 -0.49294 -0.48876 -0.47881 -0.47502 -0.47430 -0.46776 -0.44375 -0.43560 -0.42051 -0.41567 -0.41166 -0.40806 -0.39611 -0.38918 -0.38093 -0.37878 -0.37291 -0.36970 -0.36660 -0.36553 -0.36428 -0.36323 -0.36277 -0.36033 -0.35690 -0.35557 -0.34967 -0.34764 -0.33566 -0.31371 -0.31307 -0.29753 -0.25686 -0.24886 -0.24456 -0.24177 -0.23894 -0.23694 -0.23325 -0.21994 -0.20649 -0.19496 0.01325 0.02579 0.02802 0.03208 0.03808 0.05011 0.05292 0.05897 0.06420 0.06818 0.07448 0.07807 0.08042 0.08167 0.08733 0.09420 0.09923 0.10351 0.10709 0.10771 0.11217 0.12057 0.12288 0.12452 0.12766 0.13330 0.13605 0.13900 0.14031 0.14510 0.15244 0.15621 0.16020 0.16511 0.16744 0.17073 0.17456 0.17882 0.18219 0.19226 0.19873 0.19937 0.20243 0.20391 0.21526 0.22255 0.22668 0.23341 0.23698 0.24311 0.24679 0.25288 0.25916 0.26506 0.27115 0.27524 0.27870 0.28340 0.28813 0.29560 0.30213 0.30739 0.31046 0.31199 0.31711 0.32261 0.32781 0.32994 0.33380 0.33603 0.34316 0.34548 0.35002 0.35534 0.35778 0.36318 0.36655 0.36930 0.37262 0.37601 0.38174 0.38386 0.38568 0.39272 0.39311 0.40109 0.40334 0.40586 0.40802 0.41306 0.41756 0.42259 0.42557 0.42673 0.42902 0.43195 0.43471 0.43894 0.43969 0.44288 0.44539 0.45077 0.45268 0.45398 0.45979 0.46437 0.47121 0.47524 0.47987 0.48416 0.48519 0.48904 0.49328 0.49623 0.50488 0.50781 0.51260 0.51865 0.52569 0.52790 0.53122 0.53807 0.54110 0.54515 0.55018 0.55730 0.56269 0.57734 0.58088 0.58306 0.58797 0.59013 0.59819 0.60385 0.61022 0.61335 0.61886 0.63248 0.64721 0.64924 0.65987 0.66149 0.66420 0.67043 0.67622 0.68402 0.69836 0.70024 0.70769 0.71605 0.72207 0.72722 0.73936 0.74743 0.74927 0.75163 0.75865 0.76378 0.77395 0.78823 0.79151 0.79427 0.80736 0.81464 0.81830 0.82421 0.83322 0.83443 0.84893 0.85215 0.85472 0.85821 0.86613 0.87083 0.88417 0.89016 0.89531 0.89929 0.90625 0.90884 0.92263 0.92853 0.93454 0.94262 0.94337 0.95992 0.96275 0.96754 0.98401 0.98774 0.99129 0.99413 1.00434 1.01511 1.02678 1.04281 1.04943 1.05040 1.05866 1.06201 1.08168 1.08365 1.09331 1.09773 1.10601 1.10974 1.11992 1.12656 1.12991 1.15397 1.16286 1.17122 1.17418 1.17834 1.18285 1.19267 1.20890 1.21407 1.21858 1.22473 1.23034 1.24661 1.24935 1.25867 1.27984 1.28746 1.31872 1.32626 1.33227 1.33430 1.35804 1.36251 1.38587 1.39085 1.39512 1.40286 1.40717 1.41622 1.42101 1.42998 1.43150 1.43981 1.44371 1.46100 1.46504 1.48463 1.48760 1.49146 1.49557 1.50017 1.50682 1.51525 1.52054 1.52551 1.53129 1.53843 1.54784 1.54949 1.55351 1.55845 1.56088 1.56820 1.56964 1.57253 1.57462 1.57973 1.58109 1.59033 1.59351 1.60889 1.61254 1.61508 1.61955 1.62550 1.62988 1.63235 1.63961 1.64842 1.66071 1.66311 1.67672 1.67932 1.68326 1.69002 1.69486 1.70252 1.70630 1.71894 1.72853 1.73094 1.74471 1.74773 1.75437 1.76688 1.76942 1.77885 1.78737 1.79628 1.80788 1.81456 1.81995 1.82530 1.82988 1.83819 1.84603 1.85179 1.85933 1.87088 1.88608 1.89109 1.89978 1.90364 1.91509 1.91618 1.91916 1.93717 1.94749 1.95164 1.96024 1.96932 1.97340 1.97858 1.99700 1.99973 2.01256 2.02578 2.04333 2.04705 2.05782 2.06881 2.08232 2.08618 2.09087 2.09373 2.11029 2.11807 2.12506 2.13713 2.15111 2.15741 2.16161 2.16548 2.16775 2.18381 2.18827 2.19491 2.20687 2.22230 2.23024 2.24013 2.24552 2.25533 2.25975 2.26495 2.27140 2.27658 2.28485 2.29228 2.30554 2.30716 2.31477 2.32423 2.33188 2.34213 2.34473 2.34776 2.35924 2.36402 2.37158 2.37743 2.39495 2.39723 2.39787 2.41331 2.41699 2.42072 2.42720 2.43082 2.43876 2.43971 2.44572 2.45006 2.45210 2.46052 2.47290 2.47983 2.48471 2.49017 2.50173 2.50982 2.52063 2.52474 2.54141 2.54675 2.55122 2.56342 2.57553 2.57925 2.58004 2.58523 2.59893 2.60743 2.61251 2.61600 2.62372 2.63433 2.63837 2.63987 2.65629 2.65962 2.66520 2.66794 2.67300 2.68266 2.69020 2.69685 2.69929 2.70551 2.71580 2.72642 2.72806 2.74006 2.74689 2.75868 2.77246 2.77341 2.78780 2.79361 2.80747 2.81452 2.82269 2.83487 2.84535 2.85382 2.86000 2.87164 2.87216 2.88025 2.88147 2.89748 2.90199 2.90591 2.91391 2.92000 2.92266 2.92922 2.93858 2.95258 2.95317 2.96141 2.96862 2.97692 2.97974 2.98673 2.99606 2.99957 3.00897 3.01605 3.02430 3.02742 3.03840 3.04031 3.05490 3.06338 3.07069 3.07339 3.08153 3.09470 3.10112 3.10892 3.11481 3.12607 3.13019 3.13941 3.15186 3.15948 3.16300 3.16974 3.18053 3.18584 3.19598 3.20334 3.20863 3.21072 3.21428 3.22061 3.23747 3.24386 3.24787 3.25578 3.26819 3.27222 3.28374 3.29419 3.29698 3.30230 3.30609 3.31847 3.32078 3.32770 3.33215 3.34176 3.35526 3.35838 3.36884 3.37360 3.37615 3.37918 3.39122 3.39325 3.40284 3.40603 3.41561 3.42444 3.42644 3.43085 3.43795 3.44220 3.46086 3.46549 3.47856 3.48113 3.48469 3.49056 3.49717 3.50604 3.51609 3.52034 3.52574 3.53591 3.54046 3.54340 3.55943 3.56187 3.56896 3.57651 3.58046 3.58213 3.59531 3.60371 3.60539 3.61479 3.61593 3.62353 3.64463 3.64804 3.65266 3.66519 3.67486 3.68084 3.68668 3.70337 3.71053 3.72045 3.72914 3.74102 3.74707 3.76693 3.77223 3.78472 3.79282 3.80157 3.81147 3.82665 3.83908 3.84304 3.85690 3.87327 3.89639 3.90317 3.90812 3.91670 3.91957 3.93158 3.95028 3.98619 3.99395 4.00800 4.01357 4.01939 4.03118 4.04624 4.04768 4.06401 4.07367 4.09228 4.10022 4.10834 4.14659 4.15007 4.17179 4.17660 4.18903 4.19537 4.21086 4.22551 4.24406 4.24628 4.25183 4.26319 4.27968 4.29331 4.29676 4.31630 4.34280 4.35672 4.36773 4.37440 4.38098 4.40498 4.40879 4.42140 4.43203 4.44585 4.45966 4.46346 4.50122 4.50663 4.52163 4.52944 4.54718 4.55135 4.63747 4.65530 4.66245 4.66432 4.70100 4.75032 4.77685 4.78760 4.80684 4.83547 4.89512 4.91396 4.92528 4.95239 4.96203 4.98107 5.01459 5.04972 5.07381 5.11350 5.18818 5.21852 5.24025 5.25971 5.29290 5.29884 5.30334 5.31625 5.32099 5.32445 5.33607 5.33824 5.34967 5.36630 5.37312 5.38380 5.39065 5.39252 5.39598 5.40397 5.40821 5.41297 5.42145 5.44374 5.46209 5.47239 5.47965 5.48826 5.49811 5.51330 5.52095 5.54160 5.55472 5.56476 5.58972 5.59389 5.60959 5.62506 5.64408 5.67751 5.69439 5.72716 5.76257 5.77029 5.78498 5.78964 5.81872 5.84671 5.85611 5.86523 5.87241 5.87830 5.89213 5.89905 5.90854 5.91456 5.96329 5.99866 6.00764 6.03561 6.04982 6.06984 6.09949 6.12013 6.18573 6.21745 6.30443 6.32667 6.36990 6.40728 6.41621 6.45070 6.53680 6.56603 6.58362 6.59812 6.61299 6.64766 6.65743 6.70833 6.83929 6.84701 6.87884 6.89160 6.89915 6.94070 6.97937 6.99093 7.10700 7.12761 7.13666 7.16364 7.22325 7.31610 7.32492 7.34111 7.38189 7.38900 7.56952 22.51948 22.53771 22.56554 22.57577 22.60062 22.60862 22.64073 22.65098 22.68521 22.73453 22.99711 23.01717 23.71015 32.44285 32.70886 32.85084 32.87920 44.01595 44.10432 44.17358 44.23529 44.31563 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 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 N C C C H H C H H O H H O H H H H C O O H 0.286962 -0.504449 -0.064172 0.033096 0.127783 -0.698018 0.102005 0.131265 0.325001 -0.586027 0.047063 0.015614 0.070429 0.106384 0.136599 0.106931 0.117661 -0.134554 -0.169710 -0.175112 0.126838 0.123160 0.125749 0.136588 0.134994 0.064340 0.120830 0.130208 0.126846 -0.094452 0.012268 -0.008491 0.100788 0.088863 0.078907 0.136749 0.083622 0.102290 -0.632990 0.061140 0.068321 -0.621372 0.053231 0.030807 0.374472 0.370914 0.703173 -0.726180 -0.724472 0.178108 -0.00000 1.17869193e+01 -5.90882536e-01 -2.29524183e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 29.9594 -1.5019 -5.8339 30.5590 -87.6071 -153.4605 -144.2997 -42.3552 14.1610 -0.6776 40.8486 -25.0047 -15.8439 -42.3552 14.1610 -0.6776 568.5449 -74.3170 -21.9900 52.8486 98.4438 -40.3157 74.8203 -16.8000 -21.0655 -40.7090 -5637.0772 -2602.6868 -1197.7882 -809.6613 3.2665 -364.7795 -136.8917 55.4881 -12.2717 -1545.3813 -1464.9530 -574.4311 120.8463 14.8798 9.6262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1107.6329884 5.118E-9 5.551E-6 17.4710023,-9.2599673,-8.211035,10.6539011,37.2305667,8.7889879 C01 [X(C13H28N4O5)] 11.8666005 -0.3267279 1.9041491 0.000002487 -0.000008657 -0.000003573 0.000001257 -0.000009094 -0.000000725 0.000004241 -0.000005369 -0.000005662 0.000002776 -0.000007924 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AuxInfo=1/0/N:1;3;4;11;12;18;19;20;31;32;33;36;47;2;6;15;30;10;39;42;48;49;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;34;35;37;38;40;41;43;44;45;46;50/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0148,.4505,-2.3372;-.3475,.5762,-1.0419;.2232,1.7505,-.6293;.9075,2.2694,-1.6989;.0777,2.1288,.3713;.7762,1.4417,-2.7835;1.4764,3.1862,-1.7529;-.3014,-.3912,-2.9385;.9983,-.9606,-.3536;1.8201,-1.3819,-.0615;2.8801,-.775,-.7839;4.1111,-.6692,.0729;3.1501,-1.3891,-1.6502;2.5791,.2002,-1.1766;4.1605,.5231,1.0115;4.2079,-1.5535,.7022;5.0029,-.5863,-.5449;5.3579,.3627,1.8872;2.9388,.6004,1.8646;4.2975,1.7928,.2394;5.2412,-.5427,2.4753;5.4284,1.2278,2.5399;6.2423,.2916,1.2604;3.0781,1.4072,2.5793;2.8089,-.3452,2.3823;2.0805,.8083,1.2322;3.4162,1.9373,-.3796;5.1898,1.7327,-.3771;4.384,2.6125,.9469;-2.1448,-.8267,.2076;-2.7303,-1.6893,-.8306;-1.4468,-1.654,1.2103;-3.4887,-.8869,-1.8607;-1.9075,-2.2205,-1.318;-3.385,-2.4402,-.3776;-.6644,-.8393,2.2048;-2.1684,-2.2943,1.7278;-.7596,-2.3076,.6699;-3.8176,-1.7784,-2.9127;-4.3937,-.4528,-1.4192;-2.8734,-.0545,-2.2238;-1.5601,-.2333,3.124;.0368,-1.5046,2.7229;-.0669,-.0806,1.6842;-4.368,-1.3015,-3.5423;-1.0649,.4103,3.6414;-3.236,.0505,.8536;-4.1544,-.5765,1.389;-3.0402,1.2615,.7134;-1.2442,-.0858,-.4002; Gaussian 16 GINC-C0052 OSASU81 Checking optimization ES64L-G16RevC.02 144 C1[X(C13H28N4O5)] 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 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;31;32;33;36;47;2;6;15;30;10;39;42;48;49;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;34;35;37;38;40;41;43;44;45;46;50/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0148,.4505,-2.3372;-.3475,.5762,-1.0419;.2232,1.7505,-.6293;.9075,2.2694,-1.6989;.0777,2.1288,.3713;.7762,1.4417,-2.7835;1.4764,3.1862,-1.7529;-.3014,-.3912,-2.9385;.9983,-.9606,-.3536;1.8201,-1.3819,-.0615;2.8801,-.775,-.7839;4.1111,-.6692,.0729;3.1501,-1.3891,-1.6502;2.5791,.2002,-1.1766;4.1605,.5231,1.0115;4.2079,-1.5535,.7022;5.0029,-.5863,-.5449;5.3579,.3627,1.8872;2.9388,.6004,1.8646;4.2975,1.7928,.2394;5.2412,-.5427,2.4753;5.4284,1.2278,2.5399;6.2423,.2916,1.2604;3.0781,1.4072,2.5793;2.8089,-.3452,2.3823;2.0805,.8083,1.2322;3.4162,1.9373,-.3796;5.1898,1.7327,-.3771;4.384,2.6125,.9469;-2.1448,-.8267,.2076;-2.7303,-1.6893,-.8306;-1.4468,-1.654,1.2103;-3.4887,-.8869,-1.8607;-1.9075,-2.2205,-1.318;-3.385,-2.4402,-.3776;-.6644,-.8393,2.2048;-2.1684,-2.2943,1.7278;-.7596,-2.3076,.6699;-3.8176,-1.7784,-2.9127;-4.3937,-.4528,-1.4192;-2.8734,-.0545,-2.2238;-1.5601,-.2333,3.124;.0368,-1.5046,2.7229;-.0669,-.0806,1.6842;-4.368,-1.3015,-3.5423;-1.0649,.4103,3.6414;-3.236,.0505,.8536;-4.1544,-.5765,1.389;-3.0402,1.2615,.7134;-1.2442,-.0858,-.4002; 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 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 14 12 12 12 1 1 12 1 1 16 1 1 16 1 1 1 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 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 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 2 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 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 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 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 1 1 1 2 2 2 3 3 4 4 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 30 30 31 31 31 32 32 32 33 33 33 36 36 36 39 42 47 47 2 6 8 3 9 50 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 47 50 33 34 35 36 37 38 39 40 41 42 43 44 45 46 48 49 1.3508 1.3272 1.0818 1.3693 2.1556 1.2862 1.3717 1.0796 1.3706 1.0803 0.9686 1.4191 1.5035 1.0957 1.0936 1.5182 1.0897 1.0881 1.4921 1.4921 1.4924 1.0859 1.0861 1.0862 1.0868 1.0858 1.0862 1.0866 1.0862 1.0862 1.4713 1.4755 1.5419 1.3151 1.5101 1.094 1.0944 1.5049 1.0948 1.0915 1.4176 1.0965 1.097 1.4193 1.0967 1.0971 0.9627 0.9629 1.2342 1.2348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 1 3 3 9 2 2 4 3 3 6 1 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 31 31 31 32 32 47 30 30 30 33 33 34 30 30 30 36 36 37 31 31 31 39 39 40 32 32 32 42 42 43 33 36 30 30 48 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 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 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 42 47 47 47 6 8 8 3 9 50 9 50 50 4 5 5 6 7 7 4 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 32 47 50 47 50 50 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 48 49 49 114.0045 121.8061 124.1892 104.8913 94.1515 128.136 104.7743 125.5656 84.777 107.299 121.5763 131.1029 109.9233 128.5137 121.5613 103.8803 107.1133 110.5879 110.2991 111.0115 106.7567 111.5429 106.4752 115.7378 110.1665 110.6676 106.1014 105.3378 108.4701 107.7314 111.5625 110.5679 109.0931 108.7461 109.0805 108.736 108.6135 108.7691 110.2168 110.2129 110.2462 108.0282 108.9897 108.9028 110.382 110.0066 110.475 109.4722 108.7806 108.2053 110.5043 109.5873 110.2485 109.8227 110.3387 106.0676 111.6558 107.8137 110.9607 111.6967 107.4412 110.381 109.3771 110.2775 107.5321 113.0487 109.7123 107.2837 110.2971 108.91 107.3849 106.7717 110.4993 110.3199 110.8711 111.2106 107.2065 109.3343 108.4276 110.1138 110.8923 110.8413 107.1835 107.8446 107.9899 114.793 113.4641 131.7231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A89 A90 A91 A92 2 2 2 2 9 50 9 50 10 30 10 30 31 12 31 12 -1 -1 -2 -2 200.5528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9935 181.8083 184.2206 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 6 6 6 8 8 8 2 8 1 1 9 9 50 50 1 3 50 1 1 1 3 3 3 9 9 9 2 2 5 5 3 7 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 32 32 32 47 47 47 50 50 50 31 31 31 47 47 47 50 50 50 31 31 32 32 50 50 30 30 30 34 34 34 35 35 35 30 30 30 37 37 37 38 38 38 31 40 41 32 43 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 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 30 30 30 30 30 30 30 30 30 30 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 33 33 33 36 36 36 2 2 2 2 2 2 6 6 3 3 3 3 3 3 10 10 10 30 30 30 30 30 30 30 30 30 4 4 4 4 6 6 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 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 47 47 47 47 47 47 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 42 42 42 3 9 50 3 9 50 4 4 4 5 4 5 4 5 11 11 11 31 32 47 31 32 47 31 32 47 6 7 6 7 1 1 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 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 48 49 48 49 48 49 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 45 45 46 46 46 0.4219 -106.0694 167.3161 -179.4581 74.0505 -12.5639 -0.3513 179.5254 -0.3047 178.1725 98.1833 -83.3394 -167.6397 10.8375 48.8712 -56.7729 177.1009 -4.2924 112.4683 -124.1111 161.1393 -82.1001 41.3205 -94.9292 21.8315 145.2521 0.1088 179.6422 -178.1695 1.3639 0.1375 -179.434 144.9493 -97.1904 20.584 -82.691 37.643 157.5937 157.3007 -82.3652 37.5854 41.3699 161.7039 -78.3454 173.0229 53.3128 -68.2685 50.5092 -69.201 169.2177 -64.3946 175.8952 54.3139 -62.1652 177.882 57.8743 59.099 -60.8538 179.1385 177.9661 58.0132 -61.9945 174.3029 54.3466 -66.2413 55.4003 -64.556 174.8561 -63.2579 176.7857 56.1979 63.6855 -57.1552 -176.9343 -178.2245 60.9348 -58.8442 -59.3496 179.8097 60.0307 178.4481 -61.5986 55.374 54.9456 174.8988 -68.1285 -65.3053 54.6479 171.6206 172.2766 -64.1575 52.1944 -64.9958 58.57 174.9219 57.1355 -179.2986 -62.9467 59.3749 -119.1985 -63.0574 118.3692 176.6389 -1.9345 170.7166 -68.6244 49.7493 51.9079 172.5668 -69.0594 -66.1505 54.5085 172.8822 74.813 -164.1723 -47.1944 -48.43 72.5847 -170.4374 -166.0397 -45.025 71.9529 175.1379 54.7168 -64.464 -169.361 71.1338 -47.7919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01444 0.00077 0.00158 0.00181 0.00194 0.00243 0.00267 0.00288 0.00311 0.00377 0.00397 0.00479 0.00530 0.00646 0.00722 0.00824 0.00972 0.01060 0.01188 0.01371 0.01751 0.01825 0.02351 0.02503 0.03333 0.03504 0.03681 0.03852 0.03912 0.03993 0.04044 0.04190 0.04367 0.04405 0.04526 0.04576 0.04598 0.04603 0.04647 0.04707 0.04783 0.04842 0.04947 0.05045 0.05068 0.05196 0.05374 0.05999 0.06248 0.06386 0.06604 0.07035 0.07362 0.07533 0.08526 0.09150 0.09388 0.09564 0.10130 0.10257 0.10395 0.10539 0.10605 0.11547 0.11672 0.11917 0.12080 0.12168 0.12488 0.12537 0.13618 0.13668 0.14244 0.14438 0.14786 0.15200 0.15496 0.16371 0.16462 0.16922 0.17185 0.17354 0.17800 0.18558 0.19436 0.19553 0.20017 0.21300 0.22968 0.23631 0.24242 0.24968 0.25069 0.25827 0.26180 0.28412 0.28654 0.29223 0.29829 0.29964 0.30045 0.31738 0.31922 0.32307 0.32381 0.32471 0.32893 0.32940 0.33179 0.33310 0.33344 0.33480 0.33844 0.34003 0.34550 0.34733 0.34911 0.35044 0.35115 0.35321 0.35438 0.35473 0.35490 0.35539 0.35547 0.35588 0.36110 0.36534 0.36801 0.36864 0.37635 0.38661 0.39326 0.39691 0.40065 0.43617 0.46208 0.49197 0.52264 0.52295 0.54845 0.55173 0.60225 0.80945 R34 R6 R5 R33 A88 1 0.70048 -0.67290 0.11537 -0.09744 -0.06294 D3 A86 D13 A4 D6 Angle between quadratic step and forces= 77.26 degrees. 1 2 0.00045053 0.00000011 0.00000006 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 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 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 2.55267 2.50799 2.04423 2.58753 4.07352 2.43048 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3.13841 1.04787 3.11437 -1.07525 0.96632 0.95887 3.05244 -1.18917 -1.13983 0.95374 2.99531 3.00633 -1.12027 0.91050 -1.13491 1.02167 3.05244 0.99673 -3.12987 -1.09911 1.03673 -2.07994 -1.10008 2.06644 3.08329 -0.03338 2.97960 -1.19769 0.86833 0.90601 3.01190 -1.20527 -1.15451 0.95139 3.01740 1.30535 -2.86570 -0.82406 -0.84559 1.26654 -2.97499 -2.89831 -0.78618 1.25547 3.05645 0.95470 -1.12539 -2.95591 1.24149 -0.83416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.002199 0.000451 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.469966e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 960 A 850 A 850 1346 960 87 87 2071.3700262574 50 50 50 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 0.000000 1.350813 0.000000 2.156439 1.369263 0.000000 2.124319 2.207625 1.371745 0.000000 3.186910 2.142068 1.079575 2.234792 0.000000 1.327170 2.246040 2.245359 1.370618 3.303431 0.000000 3.156171 3.262485 2.212264 1.080253 2.754402 2.143707 0.000000 1.081761 2.129602 3.192945 3.174488 4.177238 2.131921 4.167050 0.000000 2.625445 2.155612 2.833183 3.500178 3.304133 3.424104 4.402536 2.948758 0.000000 3.434442 3.081168 3.561492 4.104393 3.943063 4.058492 4.883242 3.709384 0.968568 0.000000 3.482084 3.508543 3.669003 3.741319 4.197630 3.652240 4.312867 3.861647 1.939275 1.419069 0.000000 4.882768 4.761545 4.632871 4.694419 4.917885 4.871930 5.013862 5.349391 3.155335 2.403042 1.503458 0.000000 3.699454 4.057731 4.412007 4.291397 5.089320 3.864284 4.872839 3.816860 2.548501 2.071961 1.095659 2.100167 0.000000 2.825843 2.953725 2.872872 2.710880 3.517456 2.715482 3.234840 3.428108 2.126916 2.079085 1.093600 2.159590 1.753869 0.000000 5.329696 4.953901 4.438604 4.580200 4.433658 5.167109 4.683864 6.028894 3.750247 3.202755 2.558846 1.518192 3.429548 2.718952 0.000000 5.553060 5.322555 5.344879 5.592256 5.543247 5.735678 5.996136 5.911045 3.430483 2.512899 2.139508 1.089715 2.584570 3.042774 2.100009 0.000000 5.400833 5.497777 5.321088 5.124436 5.698174 5.195132 5.303556 5.822730 4.026652 3.316219 2.144556 1.088099 2.302010 2.625376 2.088726 1.767125 0.000000 6.811896 6.416920 5.884241 6.025135 5.770419 6.631090 6.024020 7.475584 5.077275 4.399679 3.816846 2.431279 4.522859 4.139425 1.492110 2.529496 2.634678 0.000000 5.121249 4.387250 3.862230 4.428412 3.570939 5.195126 4.680982 5.878147 3.335078 2.981725 2.984914 2.489285 4.044338 3.088460 1.492150 2.757047 3.387478 2.430939 0.000000 5.175191 4.969723 4.166149 3.934058 4.235238 4.654139 3.724222 6.001692 4.337983 4.038201 3.106466 2.474671 3.874506 2.737613 1.492360 3.379362 2.602516 2.425856 2.430952 0.000000 7.173686 6.697469 6.330689 6.641777 6.182632 7.178347 6.779085 7.749427 5.116627 4.340943 4.031243 2.658015 4.702048 4.579848 2.108666 2.287660 3.029923 1.085902 2.642095 3.368106 0.000000 7.327870 6.827535 6.116504 6.284235 5.843350 7.073000 6.154849 8.091125 5.726082 5.157338 4.642507 3.379425 5.440242 4.794482 2.107240 3.550021 3.603926 1.086078 2.654847 2.624945 1.781537 0.000000 7.193692 6.986150 6.475224 6.413203 6.493634 6.895897 6.338156 7.804969 5.627817 4.909552 4.076857 2.622101 4.567058 4.400675 2.109320 2.802583 2.359200 1.086218 3.372465 2.660441 1.781608 1.782114 0.000000 5.871180 5.053541 4.308539 4.874259 3.794501 5.836033 4.949601 6.715810 4.305117 4.041674 4.013990 3.414757 5.070793 3.976505 2.100321 3.683166 4.176097 2.601492 1.086779 2.666617 2.914039 2.357506 3.604981 0.000000 5.542006 4.747336 4.488617 5.206550 4.198095 5.831822 5.598762 6.163434 3.338049 2.832804 3.196016 2.670984 4.179406 3.607787 2.111814 2.498036 3.666132 2.691412 1.085762 3.373264 2.442047 3.059574 3.667685 1.783786 0.000000 4.139450 3.334686 2.793259 3.478820 2.548688 4.269376 3.863941 4.950444 2.610495 2.556946 2.685258 2.765893 3.778936 2.533871 2.111070 3.222580 3.693744 3.371863 1.086242 2.621130 3.655226 3.618730 4.193838 1.780107 1.784350 0.000000 4.196716 4.056677 3.208221 2.853897 3.427268 3.604721 2.684913 5.078528 3.774235 3.696716 2.794213 2.735185 3.570712 2.086495 2.118737 3.739352 2.985577 3.374578 2.655524 1.086629 4.198940 3.616036 3.658455 3.024959 3.634067 2.378372 0.000000 5.680352 5.695660 4.973017 4.513685 5.181720 5.035378 4.218407 6.420724 4.982247 4.599441 3.433455 2.671135 3.940363 3.131007 2.109653 3.595517 2.332548 2.651772 3.372601 1.086175 3.649093 2.969947 2.421922 3.647654 4.195241 3.621050 1.785323 0.000000 5.877834 5.521630 4.532056 4.382235 4.371415 5.319991 4.009014 6.787642 5.091283 4.852348 4.090522 3.407011 4.927448 3.685886 2.102330 4.176876 3.583412 2.625708 2.641885 1.086184 3.609129 2.354964 2.989629 2.413090 3.645400 2.939871 1.775364 1.782190 0.000000 3.573691 2.600033 3.598651 4.747428 3.701579 4.756564 5.749822 3.672305 3.195642 4.012601 5.122087 6.259325 5.639475 5.028560 6.498110 6.413314 7.191300 7.779923 5.534012 6.954665 7.731532 8.186290 8.526567 6.155833 5.431479 4.645003 6.237794 7.790313 7.416222 0.000000 3.792703 3.294767 4.538331 5.446088 4.889545 5.090495 6.505219 3.468146 3.828997 4.625171 5.684660 6.975789 5.944851 5.646283 7.468032 7.106873 7.816775 8.775932 6.681727 7.915896 8.705691 9.297072 9.423576 7.413054 6.543149 5.799704 7.150949 8.639678 8.501680 1.471273 0.000000 4.376048 3.354834 4.214693 5.422146 4.163809 5.520442 6.383790 4.485441 2.984128 3.516204 4.844702 5.757863 5.420674 5.034200 6.018342 5.678378 6.769004 7.129441 4.974234 6.769057 6.896662 7.572383 7.931505 5.631966 4.604065 4.301676 6.250895 7.617931 7.229785 1.475490 2.411231 0.000000 3.780271 3.560719 4.717076 5.414390 5.176471 4.946078 6.422931 3.400906 4.733942 5.627224 6.460226 7.844941 6.661107 6.202323 8.291466 8.139529 8.598285 9.688743 7.576470 8.498101 9.753535 10.166298 10.287013 8.252260 7.612971 6.592070 7.605813 9.185862 9.061352 2.467314 1.510062 3.766879 0.000000 3.445012 3.214250 4.558827 5.313063 5.070584 4.770892 6.393094 2.924305 3.310738 4.022057 5.029512 6.369004 5.136224 5.099957 7.055086 6.474948 7.143011 8.350598 6.447684 7.552137 8.264888 8.977217 8.909406 7.294175 6.281235 5.619645 6.819808 8.178274 8.250457 2.079953 1.093954 2.631656 2.138504 0.000000 4.873936 4.332103 5.535796 6.507909 5.781633 6.178486 7.561840 4.501695 4.626360 5.320978 6.495361 7.715600 6.740315 6.571247 8.224674 7.720431 8.592016 9.456444 7.366324 8.793240 9.281755 9.982141 10.140517 8.081908 7.097253 6.558603 8.088238 9.536253 9.361702 2.117503 1.094384 2.626091 2.150217 1.765137 0.000000 4.770200 3.556065 3.940466 5.232075 3.566783 5.671119 6.037485 5.175589 3.053722 3.406385 4.636848 5.232563 5.451081 4.799521 5.153653 5.148619 6.304316 6.149364 3.895041 5.950803 5.919261 6.442697 7.062103 4.381009 3.512819 3.345888 5.571387 6.895872 6.243695 2.486096 3.768848 1.504946 4.950522 3.982885 4.078404 0.000000 5.368901 4.384933 5.257073 6.483228 5.142880 6.555981 7.445559 5.374240 4.017404 4.465692 5.839923 6.694177 6.365321 6.098999 6.964635 6.500684 7.714355 7.983178 5.872073 7.792875 7.650452 8.412923 8.811643 6.477027 5.385305 5.284389 7.316841 8.648152 8.223185 2.113175 2.688362 1.094841 4.074550 3.057912 2.436010 2.146312 0.000000 4.153238 3.378851 4.372880 5.416629 4.524562 5.323694 6.407118 4.111336 2.439704 2.836635 4.208272 5.173393 4.638111 4.565700 5.686519 5.024543 6.135575 6.784989 4.854003 6.524816 6.510284 7.368020 7.492014 5.672123 4.417886 4.253295 6.046309 7.267377 7.123214 2.079792 2.552949 1.091539 3.983810 2.297203 2.829772 2.126279 1.761896 0.000000 4.470664 4.591956 5.830564 6.339182 6.420632 5.611529 7.349754 3.780002 5.514581 6.330095 7.099185 8.544466 7.091843 6.917178 9.184028 8.804984 9.210320 10.574200 8.609881 9.409864 10.612249 11.147104 11.086070 9.373408 8.602460 7.658849 8.517733 9.994520 10.071877 3.666067 2.350601 4.757688 1.417609 2.527229 2.655560 6.083877 4.951827 4.739890 0.000000 4.592802 4.192084 5.176364 5.965914 5.464844 5.672637 6.914623 4.365652 5.519723 6.427905 7.308663 8.637404 7.605199 7.007578 8.946267 8.927540 9.438221 10.329201 8.102984 9.128659 10.392661 10.722611 10.993589 8.676172 8.145032 7.108821 8.233410 9.884649 9.593904 2.800706 2.154620 4.128194 1.096527 3.052233 2.460187 5.214478 4.271682 4.583858 2.078361 0.000000 2.934177 2.859134 3.922874 4.468893 4.495528 3.983882 5.444617 2.690564 4.394110 5.335329 5.974548 7.377982 6.196131 5.557979 7.763739 7.807267 8.070804 9.210215 7.136139 7.803958 9.389661 9.656952 9.764930 7.786243 7.320433 6.101473 6.850338 8.462773 8.356720 2.653040 2.152718 4.048022 1.096999 2.538657 3.059761 5.010750 4.596636 4.232957 2.082857 1.765630 0.000000 5.724713 4.413701 4.604661 5.967703 3.979829 6.569796 6.685602 6.193825 4.378178 4.784586 5.939744 6.454589 6.805505 5.984680 6.144933 6.393646 7.527236 7.052968 4.745605 6.836514 6.839168 7.163501 8.038991 4.949808 4.432952 4.232922 6.461449 7.853881 6.940497 3.033075 4.373577 2.386107 5.384633 4.878637 4.523493 1.419269 2.562662 3.311541 6.627625 5.358964 5.509536 0.000000 5.424713 4.318748 4.676325 5.878305 4.328198 6.288707 6.641466 5.779784 3.268883 3.308783 4.573208 4.931574 5.369372 4.957430 4.903620 4.635111 6.015365 5.700869 3.686332 5.932523 5.298347 6.047284 6.623681 4.212911 3.024083 3.427590 5.735223 6.829585 6.245236 3.397904 4.507582 2.123948 5.815545 4.541119 4.711366 1.096729 2.544939 2.343887 6.833105 6.155736 5.919574 2.080219 0.000000 4.057127 2.818150 2.964708 4.232949 2.574097 4.794625 4.986722 4.639097 2.462080 2.881210 3.906211 4.516434 4.814492 3.906981 4.322942 4.626885 5.561293 5.446693 3.087100 4.964413 5.386566 5.713390 6.334309 3.592429 2.971134 2.367603 4.523627 5.930380 5.254207 2.656116 4.000758 2.145731 4.992561 4.120704 4.563849 1.097134 3.052690 2.543255 6.171061 5.337735 4.811352 2.079909 1.765639 0.000000 4.871403 5.093353 6.235332 6.631772 6.844527 5.879087 7.582734 4.210658 6.251445 7.100299 7.773088 9.239216 7.752966 7.490913 9.838742 9.572124 9.864577 11.262409 9.286572 9.948243 11.363257 11.805105 11.755040 10.012741 9.355400 8.296318 9.004801 10.515489 10.586263 4.385156 3.191518 5.589739 1.942353 3.441765 3.504080 6.852703 5.796408 5.636964 0.962671 2.286605 2.351088 7.311980 7.661339 6.877968 0.000000 6.075446 4.740894 4.657743 5.988857 3.866838 6.762611 6.577437 6.672417 4.700716 5.024596 6.045781 6.378925 7.000380 6.044549 5.851008 6.348124 7.438922 6.658285 4.384346 6.499301 6.483430 6.636660 7.686222 4.391617 4.142785 3.982003 6.211343 7.551038 6.465351 3.806271 5.213522 3.212070 6.150710 5.676871 5.446167 1.945656 3.492059 4.038581 7.438026 6.118510 6.155219 0.962872 2.392558 2.251162 8.089913 0.000000 4.572628 3.494730 4.129802 5.348652 3.941148 5.591235 6.231639 4.815305 4.517623 5.334109 6.385110 7.423384 7.008804 6.161157 7.413252 7.616288 8.381020 8.661477 6.281077 7.756748 8.651252 8.905160 9.490030 6.684766 6.247740 5.383504 7.023737 8.679747 8.039693 1.541919 2.473689 2.496745 2.882756 3.411453 2.782403 3.038123 2.720659 3.424442 4.227095 2.599919 3.100449 2.836122 4.077193 3.278747 4.736429 3.551728 0.000000 5.685199 4.661654 5.352761 6.577070 5.124949 6.767115 7.465612 5.797173 5.452946 6.200549 7.365138 8.370106 7.953145 7.247486 8.395781 8.447193 9.359335 9.571559 7.205835 8.852718 9.458237 9.818902 10.433625 7.593457 7.037608 6.388711 8.170770 9.785962 9.125197 2.344515 2.862322 2.919625 3.331704 3.883178 2.680736 3.593656 2.647600 3.877959 4.479137 2.821135 3.868542 3.139790 4.495182 4.128046 4.988931 3.948673 1.234184 0.000000 4.392781 3.286554 3.562519 4.734920 3.254282 5.179324 5.494210 4.854770 4.731337 5.586573 6.437326 7.434915 7.136620 6.022869 7.244570 7.775581 8.348027 8.527238 6.124535 7.372173 8.656804 8.663396 9.348972 6.398113 6.291142 5.166753 6.583030 8.315236 7.549683 2.327734 3.344750 3.359473 3.382751 4.187326 3.874563 3.504529 3.799086 4.235744 4.795226 3.052733 3.222802 3.199359 4.599702 3.403541 5.142322 3.633110 1.234769 2.253068 0.000000 2.371631 1.286156 2.361714 3.444365 2.692000 3.477838 4.465103 2.724945 2.407507 3.344255 4.199052 5.407640 4.750843 3.911806 5.619064 5.752822 6.268807 7.001483 4.805928 5.886325 7.108938 7.408997 7.677660 5.457843 4.923105 3.810107 5.080606 6.686031 6.385243 1.315139 2.228295 2.256974 2.795193 2.416461 3.182322 2.773054 3.203175 2.513221 3.974977 3.330614 2.445557 3.541369 3.661624 2.393867 4.594481 4.075863 2.357527 3.451293 2.506168 0.000000 C13H28N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;31;32;33;36;47;2;6;15;30;10;39;42;48;49;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;34;35;37;38;40;41;43;44;45;46;50/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.343,2.4034,.151;-.4925,1.1157,.5308;.3216,.974,1.6226;.9265,2.1858,1.8403;.3849,.0418,2.1634;.5051,3.0932,.9035;1.6294,2.4573,2.6143;-.8791,2.8146,-.6938;.656,.3327,-1.1167;1.4272,.0674,-1.6393;2.4624,.9961,-1.357;3.8017,.3129,-1.3633;2.4994,1.7709,-2.1308;2.2791,1.5118,-.4102;4.1845,-.3992,-.0783;3.8346,-.442,-2.1485;4.5986,1.0317,-1.5425;5.4486,-1.1497,-.334;3.1262,-1.3584,.3534;4.4251,.5868,1.0158;5.2638,-1.8917,-1.105;5.7562,-1.6348,.5878;6.2108,-.449,-.6624;3.4998,-1.9063,1.2144;2.9119,-2.0397,-.4644;2.2353,-.8,.6261;3.5028,1.1186,1.2334;5.1983,1.2802,.6979;4.7482,.0422,1.8983;-2.3079,-.5463,-.3075;-3.1716,.259,-1.185;-1.6262,-1.5898,-1.0971;-3.9202,1.3184,-.412;-2.5279,.7387,-1.9282;-3.8739,-.3848,-1.7236;-.5848,-2.3384,-.3098;-2.3659,-2.2856,-1.5061;-1.1431,-1.0941,-1.9411;-4.5405,2.161,-1.3685;-4.667,.8581,.2458;-3.2298,1.8835,.2263;-1.226,-3.2363,.5829;.0592,-2.8796,-1.0135;.0536,-1.6334,.2373;-5.085,2.7966,-.8927;-.5608,-3.5788,1.189;-3.1322,-1.1528,.8458;-4.059,-1.8859,.4898;-2.7553,-.7889,1.9639;-1.3892,.275,.1521; 0.4003334 0.1560488 0.1355886 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= 945 945 945 945 945 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1107.63298838232 -1107.63298838 1 1.103070791247e+03 -6.732043413290e+03 2.449966052184e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762070170 LenY= 14761147610 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15251 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= 750000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.64D-14 1.00D-09 XBig12= 1.88D+02 4.98D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.64D-14 1.00D-09 XBig12= 3.80D+01 1.67D+00. 150 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 5.63D-01 4.47D-02. 150 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 5.30D-03 3.74D-03. 150 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 2.87D-05 2.71D-04. 146 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 8.37D-08 1.66D-05. 59 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 1.95D-10 5.11D-07. 4 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 3.32D-13 4.61D-08. 3 vectors produced by pass 8 Test12= 6.64D-14 1.00D-09 XBig12= 5.87D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 962 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.814 10.265 287.839 20.360 -2.395 280.463 315.154 20.852 331.757 30.062 -1.297 324.644 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT82384.200S 2025-07-18T10:25:17.000 -18.96845 -18.96572 -18.96413 -18.91742 -18.91717 -14.30670 -14.19797 -14.16930 -14.14134 -10.15582 -10.10344 -10.10230 -10.09352 -10.09272 -10.09245 -10.09147 -10.09079 -10.07633 -10.07521 -10.07234 -10.04905 -10.04265 -1.02075 -1.00235 -0.99596 -0.99465 -0.98221 -0.94527 -0.93567 -0.89067 -0.80138 -0.74275 -0.72911 -0.70878 -0.70694 -0.67867 -0.67618 -0.63347 -0.58698 -0.57239 -0.56971 -0.53412 -0.52678 -0.51150 -0.50328 -0.49294 -0.48876 -0.47881 -0.47502 -0.47430 -0.46776 -0.44375 -0.43560 -0.42051 -0.41567 -0.41166 -0.40806 -0.39611 -0.38918 -0.38093 -0.37878 -0.37291 -0.36970 -0.36660 -0.36553 -0.36428 -0.36323 -0.36277 -0.36033 -0.35690 -0.35557 -0.34967 -0.34764 -0.33566 -0.31371 -0.31307 -0.29753 -0.25686 -0.24886 -0.24456 -0.24177 -0.23893 -0.23694 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1.48463 1.48760 1.49146 1.49557 1.50017 1.50682 1.51525 1.52054 1.52551 1.53129 1.53843 1.54784 1.54949 1.55351 1.55845 1.56088 1.56820 1.56964 1.57253 1.57462 1.57973 1.58109 1.59033 1.59351 1.60889 1.61254 1.61508 1.61955 1.62550 1.62988 1.63235 1.63961 1.64842 1.66071 1.66311 1.67672 1.67932 1.68326 1.69002 1.69486 1.70252 1.70630 1.71894 1.72853 1.73094 1.74471 1.74773 1.75437 1.76688 1.76942 1.77885 1.78737 1.79628 1.80788 1.81456 1.81995 1.82530 1.82988 1.83819 1.84603 1.85179 1.85933 1.87088 1.88608 1.89109 1.89978 1.90364 1.91509 1.91618 1.91916 1.93717 1.94749 1.95164 1.96024 1.96932 1.97340 1.97858 1.99700 1.99973 2.01256 2.02578 2.04333 2.04705 2.05782 2.06881 2.08232 2.08618 2.09087 2.09373 2.11029 2.11807 2.12506 2.13713 2.15111 2.15741 2.16161 2.16548 2.16775 2.18381 2.18827 2.19491 2.20687 2.22230 2.23024 2.24013 2.24552 2.25533 2.25975 2.26495 2.27140 2.27658 2.28485 2.29228 2.30554 2.30716 2.31477 2.32423 2.33188 2.34213 2.34473 2.34776 2.35924 2.36402 2.37158 2.37743 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4.54718 4.55135 4.63747 4.65530 4.66245 4.66432 4.70100 4.75032 4.77685 4.78760 4.80684 4.83547 4.89512 4.91396 4.92528 4.95239 4.96203 4.98107 5.01459 5.04972 5.07381 5.11350 5.18818 5.21852 5.24025 5.25971 5.29290 5.29884 5.30334 5.31625 5.32099 5.32445 5.33607 5.33824 5.34967 5.36630 5.37312 5.38380 5.39065 5.39252 5.39598 5.40397 5.40821 5.41297 5.42145 5.44374 5.46209 5.47239 5.47965 5.48826 5.49811 5.51330 5.52095 5.54160 5.55472 5.56476 5.58972 5.59389 5.60959 5.62506 5.64408 5.67751 5.69439 5.72716 5.76257 5.77029 5.78498 5.78964 5.81872 5.84671 5.85611 5.86523 5.87241 5.87830 5.89213 5.89905 5.90854 5.91456 5.96329 5.99866 6.00764 6.03561 6.04982 6.06984 6.09949 6.12013 6.18573 6.21745 6.30443 6.32667 6.36990 6.40728 6.41621 6.45070 6.53680 6.56603 6.58362 6.59812 6.61299 6.64766 6.65743 6.70833 6.83929 6.84701 6.87884 6.89160 6.89915 6.94070 6.97937 6.99093 7.10700 7.12761 7.13666 7.16364 7.22325 7.31610 7.32492 7.34111 7.38189 7.38900 7.56952 22.51948 22.53771 22.56554 22.57577 22.60062 22.60862 22.64073 22.65098 22.68521 22.73453 22.99711 23.01717 23.71015 32.44285 32.70886 32.85084 32.87920 44.01595 44.10432 44.17358 44.23529 44.31563 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 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 N C C C H H C H H O H H O H H H H C O O H 0.286963 -0.504446 -0.064173 0.033094 0.127783 -0.698019 0.102005 0.131265 0.325001 -0.586027 0.047064 0.015614 0.070429 0.106383 0.136598 0.106931 0.117661 -0.134553 -0.169710 -0.175112 0.126837 0.123160 0.125749 0.136588 0.134994 0.064340 0.120830 0.130208 0.126846 -0.094452 0.012269 -0.008492 0.100788 0.088863 0.078907 0.136749 0.083622 0.102290 -0.632990 0.061140 0.068321 -0.621372 0.053231 0.030808 0.374472 0.370914 0.703172 -0.726178 -0.724473 0.178108 -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 33 36 39 42 47 48 49 C N C C N O C C N C C C N C C C C O O C O O 0.418228 -0.326338 0.063610 0.135100 -0.698019 -0.261027 0.223877 0.240206 0.136598 0.241193 0.166211 0.202772 -0.094452 0.180039 0.177420 0.230248 0.220787 -0.258518 -0.250458 0.703172 -0.726178 -0.724473 0.00000 1.17869111e+01 -5.90888076e-01 -2.29524954e+00 2.85814374e+02 1.02648298e+01 2.87838726e+02 2.03599385e+01 -2.39496745e+00 2.80462674e+02 -788.9462 -7.7463 -0.0002 0.0005 0.0008 7.5872 12.0766 27.1093 36.0638 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -788.9459 22.1717 35.8817 41.8701 49.2940 51.9682 56.8521 67.4787 72.7771 86.1224 92.5095 99.6859 112.0678 123.4651 131.2035 144.2593 156.2417 161.2067 171.7978 172.7744 224.7141 236.2443 240.4821 254.1932 266.4973 270.8465 279.1550 303.4737 312.6357 331.4086 343.2360 363.5521 371.2695 373.6652 425.7762 433.9800 441.3177 465.6486 522.3770 540.2646 575.7266 660.6626 673.6233 689.5071 715.4929 775.7599 777.5001 796.7595 828.4078 839.0077 853.1215 868.5236 898.0814 906.8034 918.7758 932.1651 958.4413 965.5683 1009.4618 1017.2944 1037.3841 1053.4999 1063.2003 1076.1199 1084.6661 1091.4113 1092.5271 1097.5932 1121.6694 1123.9641 1130.3374 1145.7486 1150.2665 1155.8866 1197.5131 1226.8689 1230.0195 1247.2510 1253.6559 1256.5501 1266.9319 1278.6968 1282.9393 1292.1602 1298.7782 1317.9414 1322.2925 1337.9906 1343.6594 1356.7007 1360.9975 1374.8696 1402.0963 1423.0168 1435.0064 1438.4915 1455.1935 1458.9012 1462.1467 1463.6393 1464.5526 1468.8163 1472.7368 1474.8484 1478.0985 1484.2499 1486.8550 1489.6635 1490.5972 1498.7351 1499.5377 1504.1075 1508.0627 1516.7378 1524.1325 1670.3809 1745.0651 3001.6045 3002.4858 3030.3804 3033.2005 3038.4776 3048.6084 3055.7826 3079.3635 3081.2212 3085.4150 3088.0552 3091.1047 3099.2209 3108.4929 3164.6882 3192.8627 3193.7262 3203.4696 3204.4224 3204.8952 3206.5837 3208.2816 3216.9823 3242.7882 3707.9611 3809.8482 3812.1473 1.1110 5.8942 5.3220 3.6147 5.0484 3.7266 5.7411 3.3918 5.8396 4.7704 5.2268 4.8005 5.8921 2.8494 4.2693 2.7505 6.0703 4.7234 4.1328 2.9295 5.0767 1.1209 2.8174 2.3905 1.1172 1.1602 1.3607 1.3872 4.0462 2.4306 1.5051 1.1083 2.2447 4.2598 2.3037 3.6073 2.2418 1.9898 3.1010 2.2395 3.6557 3.7638 3.2892 3.4784 3.2290 1.4265 4.4352 2.6471 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