Gaussian 16 GINC-O0259 OSASU81 Checking optimization ES64L-G16RevA.03 25-Sep-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 58 58 567 (5D, 7F) def2TZVP 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] RM06L def2TZVP FTS #pguess=read geom=checkpoint opt=(TS,noeigen,readFC,NoFreeze) freq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.1146 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;30;2;6;14;9;31;32;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6085,.9494,.0786;-.677,1.1622,-.8582;-1.04,.3193,-1.8765;-2.1705,-.3693,-1.5118;-.4704,.2599,-2.793;-2.5269,.0379,-.2597;-2.7496,-1.101,-2.0558;-1.6225,1.4625,1.0309;1.8189,2.202,-.4857;2.1036,1.6673,.7823;3.1212,.5532,.7816;2.5453,2.4456,1.415;1.1863,1.3561,1.2951;2.6789,-.7933,.2361;3.9948,.8276,.1922;3.4399,.3605,1.807;3.8054,-1.7524,.4428;2.3807,-.7366,-1.2263;1.4761,-1.3017,.9569;4.6959,-1.3488,-.0317;3.5371,-2.702,-.0094;3.9677,-1.8798,1.5084;2.288,-1.7604,-1.5825;3.2,-.2336,-1.7315;1.4463,-.2109,-1.3793;.6087,-.7142,.6698;1.6466,-1.2248,2.0271;1.3225,-2.3405,.6781;.8888,1.9114,-.7084;-4.1791,-.5914,.8225;-4.7164,-1.3203,.0657;-4.0529,-.0217,1.8483; g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.33563446/Gau-2275.inp" -scrdir="/tmp/slurmtmp.33563446/" 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=2,38=6,53=4/2 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=2,38=5,53=4/2 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 12 14 12 12 1 14 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 642 A 567 A 901 642 1032.7087655946 32 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 43 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02618 0.00122 0.00165 0.00236 0.00282 0.00307 0.00449 0.00485 0.00625 0.00920 0.01299 0.01599 0.01892 0.02238 0.02716 0.03062 0.03818 0.04235 0.04635 0.04776 0.04844 0.04873 0.04919 0.04974 0.05096 0.05200 0.05316 0.05578 0.05842 0.05922 0.06466 0.06919 0.07422 0.08824 0.09705 0.09930 0.10332 0.10620 0.11418 0.12278 0.12476 0.13985 0.14162 0.15166 0.15734 0.16566 0.16961 0.17036 0.17257 0.17753 0.18334 0.19294 0.20286 0.20547 0.20972 0.26156 0.26844 0.27427 0.29141 0.35946 0.36630 0.36994 0.37498 0.37563 0.37661 0.37715 0.37823 0.38073 0.38147 0.38454 0.39161 0.39401 0.39589 0.40364 0.40726 0.41238 0.41924 0.46683 0.47029 0.47779 0.52708 0.54925 0.56671 0.60101 0.62423 0.63953 0.83619 0.92787 1.04848 1.28963 7.505949855e-11 0.00000000e+00 Linear search 1 2 0.00025779 0.00000003 0.00000002 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 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 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 2.52929 2.52728 2.04454 2.58991 3.30548 2.59533 2.04227 2.57881 2.04110 3.92602 2.65729 1.88571 2.85294 2.06994 2.06903 2.87129 2.05863 2.05899 2.82102 2.82196 2.81811 2.05291 2.05256 2.05217 2.05407 2.05273 2.04691 2.05241 2.05338 2.05296 2.22926 2.22953 1.99173 2.15214 2.13931 1.81268 2.13900 2.25306 1.90477 2.12294 2.25546 1.88594 2.27370 2.12350 1.82966 2.23221 2.22131 1.87128 2.00192 1.90257 1.94182 1.82651 1.93331 1.84739 2.04521 1.93579 1.90353 1.84082 1.83843 1.89289 1.87544 1.94513 1.94119 1.89120 1.90097 1.90853 1.89707 1.89573 1.89955 1.92276 1.92424 1.92389 1.88634 1.89649 1.90616 1.92429 1.92276 1.92703 1.90832 1.89906 1.88849 1.93018 1.91461 1.92257 1.78769 1.79118 2.70431 2.98339 3.07959 -0.00143 -2.76135 3.13866 0.37873 0.00076 -3.13764 -3.13934 0.00545 0.00151 3.13726 2.72668 -0.42075 0.69653 -1.88093 -0.00112 3.13108 -3.13630 -0.00410 0.00025 3.13868 -3.13293 0.00550 -3.14121 -0.00053 0.00425 -3.13825 1.85552 -2.38680 -0.35601 -1.23399 0.88044 2.96401 2.96535 -1.20341 0.88016 0.98191 3.09634 -1.10328 -2.99463 1.21911 -0.91554 1.12521 -0.94423 -3.07889 -0.87516 -2.94460 1.20392 -1.00575 -3.09787 1.09039 1.09813 -0.99398 -3.08891 -3.11044 1.08064 -1.01429 3.06975 0.98156 -1.12155 1.00976 -1.07843 3.10165 -1.06007 3.13492 1.03181 1.17791 -0.93189 -3.02072 -3.04152 1.13186 -0.95697 -0.97778 -3.08758 1.10678 -0.00000 0.00000 0.00000 -0.00000 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-0.00005 0.00034 0.00033 0.00038 0.00037 -0.00009 -0.00009 -0.00011 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00005 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 2.52929 2.52728 2.04454 2.58991 3.30549 2.59533 2.04227 2.57881 2.04110 3.92596 2.65729 1.88572 2.85295 2.06993 2.06904 2.87129 2.05863 2.05899 2.82101 2.82196 2.81811 2.05291 2.05256 2.05217 2.05407 2.05273 2.04691 2.05241 2.05338 2.05296 2.22927 2.22954 1.99173 2.15214 2.13932 1.81267 2.13905 2.25295 1.90477 2.12294 2.25545 1.88594 2.27371 2.12350 1.82967 2.23225 2.22126 1.87127 2.00196 1.90256 1.94181 1.82649 1.93330 1.84738 2.04521 1.93581 1.90351 1.84081 1.83845 1.89288 1.87546 1.94511 1.94120 1.89119 1.90096 1.90854 1.89708 1.89572 1.89956 1.92276 1.92425 1.92388 1.88633 1.89649 1.90617 1.92429 1.92276 1.92704 1.90833 1.89906 1.88849 1.93018 1.91460 1.92257 1.78770 1.79120 2.70429 2.98339 3.07959 -0.00141 -2.76116 3.13866 0.37891 0.00075 -3.13763 -3.13934 0.00547 0.00150 3.13726 2.72654 -0.42089 0.69638 -1.88092 -0.00112 3.13111 -3.13631 -0.00407 0.00025 3.13866 -3.13295 0.00545 -3.14087 -0.00020 0.00463 -3.13788 1.85543 -2.38690 -0.35612 -1.23398 0.88045 2.96400 2.96535 -1.20340 0.88015 0.98194 3.09637 -1.10326 -2.99466 1.21909 -0.91558 1.12516 -0.94428 -3.07895 -0.87521 -2.94464 1.20388 -1.00580 -3.09791 1.09036 1.09807 -0.99405 -3.08896 -3.11050 1.08057 -1.01434 3.06974 0.98156 -1.12157 1.00974 -1.07843 3.10162 -1.06007 3.13493 1.03181 1.17787 -0.93193 -3.02076 -3.04154 1.13184 -0.95699 -0.97781 -3.08761 1.10674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001344 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.702706e-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 1 1 1 2 2 3 3 4 4 6 9 9 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 30 30 2 6 8 3 29 4 5 6 7 30 10 29 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 32 1.3384 1.3374 1.0819 1.3705 1.7492 1.3734 1.0807 1.3646 1.0801 2.0776 1.4062 0.9979 1.5097 1.0954 1.0949 1.5194 1.0894 1.0896 1.4928 1.4933 1.4913 1.0864 1.0862 1.086 1.087 1.0863 1.0832 1.0861 1.0866 1.0864 1.1797 1.1798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 6 1 1 4 10 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 6 6 31 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 30 30 30 6 8 8 3 29 29 4 5 5 6 7 7 4 30 30 29 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 31 32 32 114.1175 123.3088 122.5737 103.8586 122.5558 129.0911 109.1352 121.6357 129.2281 108.0566 130.2735 121.6678 104.832 127.896 127.2717 107.2164 114.7016 109.0094 111.2578 104.6515 110.7702 105.8475 117.1816 110.9124 109.0645 105.4715 105.3345 108.4548 107.4549 111.4478 111.2218 108.3575 108.9177 109.3508 108.6944 108.617 108.8363 110.1659 110.2508 110.2308 108.0793 108.6611 109.2152 110.2539 110.1663 110.4109 109.3384 108.8083 108.2027 110.5912 109.6988 110.155 102.4272 102.6272 154.9455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 2 29 9 13 -1 170.9359 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 6 6 8 8 2 2 8 8 1 1 29 29 1 3 2 2 5 5 3 3 7 7 1 1 4 4 29 29 29 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 9 9 4 4 4 4 6 6 6 6 30 30 30 30 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 29 3 29 4 30 4 30 4 5 4 5 10 10 6 7 6 7 1 30 1 30 31 32 31 32 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -0.0817 -158.214 179.832 21.6997 0.0437 -179.7736 -179.8707 0.312 0.0863 179.7518 156.2275 -24.107 39.9084 -107.7694 -0.0644 179.3976 -179.6967 -0.2347 0.0141 179.8329 -179.5037 0.3152 -179.9783 -0.0302 0.2436 -179.8083 106.3136 -136.7537 -20.3979 -70.7023 50.4454 169.8253 169.902 -68.9503 50.4296 56.2593 177.407 -63.2131 -171.5795 69.8501 -52.4568 64.4699 -54.1006 -176.4075 -50.1429 -168.7133 68.9798 -57.6254 -177.4946 62.4748 62.9182 -56.951 -176.9816 -178.2148 61.916 -58.1146 175.8838 56.2393 -64.2599 57.8551 -61.7894 177.7113 -60.7378 179.6177 59.1184 67.4893 -53.3934 -173.0744 -174.2664 64.8509 -54.8301 -56.0226 -176.9054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.338148 0.000000 2.131357 1.370829 0.000000 2.141101 2.236821 1.373048 0.000000 3.164973 2.144838 1.080754 2.219899 0.000000 1.337380 2.245932 2.214492 1.364051 3.270505 0.000000 3.172043 3.294180 2.229739 1.080060 2.754972 2.138434 0.000000 1.081812 2.133764 3.177924 3.181386 4.170861 2.124340 4.167677 0.000000 3.692485 2.729379 3.694920 4.855939 3.786366 4.860011 5.851971 3.832742 0.000000 3.845814 3.267776 4.332303 5.261073 4.624863 5.018115 6.266677 3.739959 1.405270 0.000000 4.798022 4.181649 4.943273 5.840628 5.075773 5.766263 6.727018 4.836408 2.453618 1.508799 0.000000 4.612860 4.147021 5.311259 6.223236 5.619511 5.858992 7.256706 4.299331 2.049240 1.095951 2.076943 0.000000 3.075130 2.854225 4.011348 4.703661 4.545266 4.235871 5.723395 2.823188 2.070462 1.095972 2.156830 1.745875 0.000000 4.630783 4.035351 4.419473 5.172268 4.494779 5.294996 5.900525 4.921618 3.198767 2.585269 1.518632 3.449313 2.823016 0.000000 5.605818 4.800161 5.466973 6.507533 5.401123 6.584834 7.366118 5.714937 2.661394 2.151746 1.089041 2.492810 3.063248 2.088238 0.000000 5.368462 4.969407 5.799956 6.559249 6.038255 6.322729 7.440858 5.238691 3.357790 2.131458 1.090913 2.302474 2.516297 2.092367 1.770226 0.000000 6.061630 5.502731 5.757571 6.437824 5.727336 6.617898 7.045239 6.335884 4.521641 3.834772 2.428768 4.489537 4.153208 1.493852 2.599038 2.541475 0.000000 4.523186 3.618100 3.638571 4.574955 3.402422 5.061448 5.209648 5.094719 3.082102 3.144802 2.498716 4.138775 3.487615 1.493530 2.657860 3.395022 2.418133 0.000000 3.918389 3.741865 4.121511 4.501314 4.504377 4.392975 5.193569 4.152964 3.804484 3.039533 2.485478 3.923626 2.694857 1.491611 3.385650 2.709597 2.427617 2.429791 0.000000 6.711162 5.988047 6.251937 7.092095 6.074800 7.358189 7.719646 6.996736 4.592543 4.059502 2.599855 4.595177 4.625419 2.109127 2.297528 2.807211 1.086672 2.676158 3.368476 0.000000 6.310110 5.780226 5.793444 6.346274 5.707954 6.658888 6.802405 6.711608 5.217995 4.666023 3.375651 5.432275 4.867850 2.107068 3.564837 3.561968 1.085453 2.584669 2.672495 1.781633 0.000000 6.414266 6.035585 6.432030 7.005771 6.540430 6.998752 7.644050 6.530581 5.025410 4.072322 2.676685 4.554233 4.272329 2.111930 3.010568 2.320973 1.085450 3.362138 2.616534 1.784483 1.779094 0.000000 5.028472 4.225859 3.935442 4.671081 3.627105 5.307257 5.102567 5.701656 4.138069 4.168369 3.411173 5.171195 4.382606 2.096519 3.572191 4.160973 2.530669 1.087965 2.705230 2.893436 2.218366 3.519829 0.000000 5.272429 4.212218 4.278452 5.376796 3.852610 5.919245 6.021227 5.810728 3.064643 3.336927 2.634627 4.184175 3.967748 2.110954 2.336368 3.596044 2.720377 1.086072 3.367530 2.523961 3.028466 3.714337 1.784641 0.000000 3.578237 2.581770 2.590389 3.622703 2.427729 4.135371 4.342204 4.245800 2.599946 2.938114 2.838825 4.009124 3.110626 2.113796 3.169138 3.801794 3.355845 1.082998 2.578486 3.697399 3.528904 4.181108 1.775005 1.788933 0.000000 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2.956091 3.628518 2.385181 0.000000 4.267558 4.307304 4.719224 4.930801 5.195415 4.670713 5.574817 4.371430 4.208292 3.183942 2.654501 3.881126 2.708661 2.109379 3.652801 2.466288 2.688123 3.375824 1.086604 3.659116 3.071432 2.431093 3.652293 4.193703 3.632579 1.786171 0.000000 4.313873 4.106234 3.981773 4.162412 4.233548 4.381882 4.572628 4.826796 4.595489 4.040536 3.411857 4.988684 3.720009 2.101499 4.179267 3.658525 2.595744 2.675148 1.086378 3.604480 2.361607 2.892875 2.428446 3.657311 3.026918 1.776299 1.781687 0.000000 2.714913 1.749184 2.821564 3.911347 3.106915 3.872089 4.933961 2.961933 0.997877 1.950318 2.994060 2.766910 2.128426 3.328445 3.412385 3.891678 4.790149 3.077520 3.527372 5.075129 5.328496 5.300717 3.923459 3.508985 2.184953 2.784531 4.140143 4.310451 0.000000 3.085142 4.263061 4.248425 3.100390 5.260349 2.077562 3.273218 3.277781 6.620606 6.509112 7.237105 7.213736 5.542375 6.792668 8.201091 7.525173 7.935312 6.978069 5.517269 8.846080 7.934875 8.036482 6.999355 7.999041 6.328145 4.680373 5.681729 5.589895 5.769263 0.000000 3.848803 4.836777 4.484756 3.158546 5.375842 2.600527 2.925505 4.266706 7.349802 7.304460 7.897116 8.099271 6.390941 7.253995 8.832184 8.227996 8.311424 7.310685 5.959338 9.244301 8.159166 8.475755 7.161748 8.354191 6.705580 5.198403 6.221565 5.822042 6.455942 1.179675 0.000000 3.158393 4.476111 4.802884 3.873346 5.870871 2.603825 4.269068 2.943938 6.529141 6.298901 7.154511 6.851243 5.270454 6.938608 8.149656 7.341286 8.108486 7.295563 5.688706 9.000886 8.250203 8.099613 7.467618 8.279065 6.640600 4.847951 5.681085 5.950058 5.765755 1.179817 2.303320 0.000000 C9H17N3O3 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 0 198.1146 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;30;2;6;14;9;31;32;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5274,1.0541,-.1199;.5762,1.3367,.7783;.9091,.5671,1.8623;2.0472,-.1462,1.5755;.3204,.5794,2.7685;2.4362,.1704,.3064;2.6055,-.8437,2.1825;1.5634,1.4967,-1.1065;-1.8795,2.229,-.0403;-2.097,1.4252,-1.1734;-3.0951,.3102,-.9738;-2.5259,2.0415,-1.971;-1.1541,1.0357,-1.5708;-2.6719,-.8499,-.0885;-4.0181,.6883,-.5359;-3.329,-.1353,-1.9402;-3.7183,-1.908,-.2063;-2.5787,-.438,1.3438;-1.3627,-1.4138,-.5268;-4.6759,-1.4845,.0835;-3.4568,-2.7294,.4545;-3.7554,-2.2515,-1.2359;-2.3456,-1.3205,1.9341;-3.535,-.0232,1.6491;-1.7944,.3013,1.4519;-.5788,-.6834,-.3487;-1.4232,-1.6595,-1.5835;-1.1673,-2.31,.0553;-.9827,1.988,.325;4.0849,-.5623,-.7238;4.5666,-1.3006,.0602;4.0089,-.0058,-1.7613; 0.9628772 0.2656841 0.2563622 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= 635 635 635 635 635 MxSgAt= 32 MxSgA2= 32. 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= 635 635 635 635 635 MxSgAt= 32 MxSgA2= 32. 1 -7.96400627e+00 -2.95292944e+00 -6.66213909e-02 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 6 7 6 6 1 7 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 1 6 8 8 0.000768147 -0.000039649 0.000939403 -0.001398147 -0.000140250 -0.000942846 0.000222173 -0.000487634 -0.000161336 -0.000364261 0.000190776 -0.000357834 -0.000112299 0.000311991 -0.000135429 -0.000595337 0.000432107 -0.000039821 0.000263050 -0.000249261 0.000082455 0.000095440 0.000024799 0.000102113 -0.001083485 -0.001327271 -0.000477232 -0.000539590 -0.000304182 0.001367333 0.000056746 0.000187666 0.000201130 0.000094585 0.000192200 -0.000403080 0.000298636 -0.000358774 -0.000495173 -0.000338987 -0.001903691 0.000072434 0.000212926 0.000481215 0.000210470 -0.000175300 -0.000465925 -0.001001762 0.000378191 0.001104167 0.000501490 0.000706296 -0.000815148 0.000086300 -0.000521130 0.000012909 0.001015291 0.000016274 -0.000471978 0.000164741 -0.000025527 -0.000216041 0.000161335 0.000673352 0.000530870 0.000571909 -0.000379518 0.001138630 -0.000506471 -0.000205766 -0.000375140 -0.000498339 0.000546123 0.001951994 -0.000337339 -0.000296031 0.000698179 0.000008572 0.000416237 -0.000465724 0.000094685 -0.000036261 0.000313053 -0.000443444 0.000887954 -0.000179072 0.000178942 0.000329528 -0.000133402 -0.000067613 0.000231957 0.000155601 0.000149462 -0.000125973 0.000206983 -0.000040346 0.001951994 0.000572812 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) Closed 1 1 1 -743.310373490829 -743.310373803030 -0.000000312201 -743.310373804178 -0.000000001149 -743.310373804522 -0.000000000344 -743.310373805036 -0.000000000513 -743.310373805 5 7.402916202258e+02 -3.810614958329e+03 1.289882594303e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763101960 LenY= 14762689154 Requested convergence on RMS density matrix=1.00D-08 within 128 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 /usr/local/gaussian/g16a03/g16/l716.exe) PT186380.600S 2024-09-25T12:14:17.000 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 C N C C H N H H O C C H H N H H C C C H H H H H H H H H H C O O 0.325210 -0.722841 -0.025551 0.017343 0.103762 -0.584145 0.108091 0.115091 -0.671662 0.038148 0.013436 0.061252 0.103252 0.138793 0.107791 0.108851 -0.137962 -0.165941 -0.183341 0.125577 0.121520 0.123832 0.121849 0.131525 0.079641 0.109624 0.133048 0.133627 0.403069 0.820202 -0.526726 -0.526366 -0.00000 -18.98202 -18.98191 -18.94626 -14.30361 -14.14956 -14.14192 -10.19128 -10.09724 -10.09654 -10.09184 -10.08951 -10.08778 -10.06248 -10.03845 -10.03753 -1.07345 -1.02286 -0.98764 -0.97434 -0.93446 -0.78920 -0.73530 -0.70625 -0.70381 -0.66975 -0.62851 -0.56825 -0.52127 -0.51417 -0.49619 -0.49255 -0.48649 -0.47431 -0.47002 -0.45789 -0.43660 -0.42936 -0.41233 -0.41136 -0.39626 -0.39423 -0.37479 -0.37115 -0.36289 -0.36203 -0.36162 -0.35834 -0.35470 -0.35067 -0.34322 -0.29982 -0.29320 -0.28555 -0.25623 -0.23653 -0.23003 -0.22242 -0.18776 0.01880 0.02835 0.03123 0.03813 0.05056 0.06177 0.06690 0.07046 0.07671 0.08236 0.08781 0.09104 0.09981 0.10811 0.11351 0.11944 0.11996 0.12316 0.12609 0.13186 0.14018 0.14476 0.15166 0.15937 0.16160 0.16553 0.17284 0.19253 0.19906 0.20273 0.21260 0.21872 0.22601 0.23999 0.24878 0.25317 0.25580 0.26760 0.27113 0.28144 0.28386 0.28691 0.28921 0.29803 0.31206 0.31802 0.32082 0.32452 0.33747 0.34660 0.34952 0.35385 0.35979 0.36985 0.37491 0.37759 0.38644 0.39408 0.40005 0.40087 0.40248 0.40885 0.41141 0.41571 0.41974 0.42581 0.43047 0.43424 0.43817 0.44195 0.44853 0.45130 0.45304 0.46305 0.47437 0.47961 0.48735 0.49182 0.49410 0.50506 0.50781 0.51196 0.51777 0.53980 0.54316 0.55027 0.55909 0.56933 0.58666 0.59386 0.60214 0.61490 0.62173 0.62763 0.64506 0.65115 0.66322 0.67294 0.68129 0.68934 0.69790 0.70562 0.71429 0.71751 0.72639 0.73952 0.75414 0.76332 0.77096 0.77646 0.78409 0.79027 0.80752 0.81028 0.83273 0.84342 0.85598 0.86572 0.86695 0.87098 0.87702 0.89385 0.89695 0.90303 0.92776 0.93715 0.95141 0.96238 0.96568 0.98617 0.98793 0.99830 1.01107 1.03069 1.04871 1.06584 1.07754 1.08945 1.09694 1.11029 1.13015 1.13645 1.14095 1.16213 1.17153 1.18631 1.19503 1.21105 1.21743 1.23621 1.24408 1.25052 1.27872 1.29627 1.32449 1.35747 1.36362 1.37038 1.37669 1.39378 1.40121 1.41402 1.42176 1.42431 1.43396 1.44354 1.45018 1.45312 1.45833 1.47468 1.48925 1.49137 1.50538 1.51467 1.52321 1.52860 1.53555 1.54453 1.55699 1.56047 1.57379 1.57615 1.58179 1.59020 1.59708 1.60472 1.61201 1.61823 1.63048 1.63495 1.64563 1.66069 1.67956 1.68520 1.69193 1.70499 1.71509 1.73295 1.73699 1.75439 1.76693 1.77569 1.77600 1.79884 1.83016 1.84378 1.85158 1.86573 1.88389 1.88723 1.91181 1.92413 1.93445 1.93763 1.96512 1.97180 1.97695 1.98692 2.00253 2.01680 2.03386 2.04376 2.05738 2.06256 2.07169 2.07923 2.08893 2.10287 2.13351 2.14142 2.15392 2.17151 2.19242 2.20459 2.22313 2.24182 2.25191 2.27641 2.27721 2.28151 2.29476 2.29997 2.32437 2.33020 2.34156 2.34738 2.36214 2.37739 2.38318 2.39466 2.40233 2.41535 2.42899 2.42967 2.43618 2.44642 2.45187 2.46238 2.47571 2.48030 2.50058 2.51555 2.52312 2.52798 2.53992 2.55594 2.56701 2.57817 2.59510 2.60716 2.63031 2.63482 2.64326 2.64922 2.66904 2.67669 2.68650 2.69928 2.70552 2.71021 2.72490 2.73827 2.75061 2.76286 2.77276 2.77863 2.78972 2.79622 2.80783 2.81943 2.85539 2.86545 2.86975 2.87658 2.88590 2.89718 2.90666 2.92655 2.93281 2.94194 2.95561 2.96395 2.96895 2.97003 2.97996 2.98141 2.99443 3.00201 3.01315 3.01887 3.02051 3.03042 3.03857 3.07519 3.07833 3.08275 3.09792 3.10684 3.10939 3.13037 3.13692 3.14731 3.16425 3.17542 3.18898 3.19307 3.20996 3.21184 3.22616 3.24339 3.25357 3.25905 3.27528 3.30139 3.30362 3.32197 3.33626 3.33771 3.35356 3.36258 3.36571 3.37581 3.38724 3.39593 3.40439 3.41541 3.43218 3.43724 3.46820 3.47654 3.47889 3.48610 3.48804 3.49261 3.50016 3.50674 3.52113 3.52750 3.54261 3.54750 3.56351 3.57613 3.59938 3.60892 3.60906 3.61240 3.61685 3.65019 3.65522 3.66178 3.67613 3.69302 3.70827 3.71540 3.73246 3.74413 3.76062 3.79182 3.80790 3.82879 3.83171 3.85458 3.86435 3.89634 3.90638 3.92659 3.93201 3.96047 4.00558 4.03588 4.04335 4.07618 4.11063 4.15526 4.17428 4.19520 4.20165 4.21312 4.22088 4.23350 4.24559 4.26490 4.31216 4.33223 4.33604 4.35955 4.36994 4.39443 4.42649 4.44162 4.45494 4.47547 4.48230 4.50444 4.53463 4.64547 4.65510 4.67787 4.71075 4.75150 4.79023 4.80676 4.82383 4.88248 4.94458 4.96037 4.99258 5.04080 5.08789 5.22693 5.23245 5.24693 5.25656 5.26516 5.29873 5.30285 5.30665 5.32367 5.33369 5.34181 5.34413 5.36210 5.38355 5.39483 5.41097 5.42016 5.43946 5.44447 5.45745 5.46566 5.48096 5.49168 5.51551 5.53821 5.59343 5.60490 5.63201 5.70826 5.74374 5.77032 5.78067 5.78680 5.81150 5.86343 5.90511 5.90884 5.97540 6.00808 6.04858 6.08860 6.11399 6.12973 6.20747 6.25287 6.42716 6.43774 6.43856 6.47336 6.54907 6.55472 6.62688 6.63368 6.72712 6.80707 6.81423 6.89854 6.98451 7.15748 7.18447 7.18755 7.21909 7.42269 7.62576 7.64099 22.50125 22.53144 22.55708 22.57442 22.58589 22.64465 22.96238 23.00601 23.91799 32.52897 32.57587 32.70449 44.08692 44.09812 44.13589 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 C N C C H N H H O C C H H N H H C C C H H H H H H H H H H C O O 0.337630 -0.723990 -0.040784 0.022138 0.099840 -0.587676 0.106156 0.114234 -0.669909 0.039040 0.016587 0.062260 0.104018 0.134029 0.108578 0.106791 -0.136326 -0.189994 -0.177625 0.125179 0.122190 0.124350 0.126320 0.131511 0.102963 0.094807 0.135893 0.136986 0.403607 0.821082 -0.525196 -0.524687 -0.00000 -7.85425799e+00 -2.90970785e+00 -5.50539524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -19.9635 -7.3957 -1.3993 21.3354 -94.5771 -95.0376 -87.3603 21.8708 7.4116 -2.8526 -2.2521 -2.7126 4.9647 21.8708 7.4116 -2.8526 -291.9833 -49.9870 -1.4331 -21.5219 -21.3225 7.1649 -41.1672 -7.2458 -13.3704 3.7020 -4338.8466 -886.2304 -694.1075 278.8915 89.1037 98.1388 -16.5578 25.4506 -10.0845 -842.7168 -832.0564 -244.0791 3.9647 -5.2349 -13.4990 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -743.3103738 8.514E-9 3.608E-6 -0.481378,-1.7060317,2.1874096,-14.8703462,8.4211811,3.6747593 C01 [X(C9H17N3O3)] 7.9424173 -2.5928253 0.808781 -0.000001567 -0.000003032 0.000004295 -0.000001554 -0.000000360 0.000005068 -0.000002880 0.000001185 0.000003987 -0.000002446 0.000000143 0.000002613 -0.000004405 0.000002865 0.000002287 0.000000661 -0.000004098 0.000006401 -0.000001379 -0.000001602 0.000003938 -0.000000235 -0.000003858 0.000006325 -0.000003261 0.000004358 0.000003229 -0.000000214 -0.000000857 -0.000001498 0.000000276 0.000001773 -0.000002754 -0.000000789 -0.000000965 0.000001497 0.000000165 -0.000001285 0.000001991 0.000001746 0.000001092 -0.000002983 -0.000000056 0.000001798 -0.000003238 0.000002321 0.000001776 -0.000001599 0.000001374 0.000002841 -0.000008755 -0.000001223 0.000006275 -0.000003007 0.000002974 -0.000000819 -0.000001662 0.000001119 0.000004061 -0.000007546 0.000002533 0.000003287 -0.000007479 0.000003912 0.000000136 -0.000008069 -0.000000452 0.000003923 -0.000003880 -0.000002299 0.000005362 -0.000004074 -0.000003012 0.000003032 -0.000001555 0.000000656 -0.000001849 -0.000000300 0.000003780 -0.000001778 -0.000002460 0.000002868 -0.000000299 -0.000004256 -0.000003895 -0.000000197 0.000003152 0.000000479 -0.000006911 0.000006044 0.000002392 -0.000007905 0.000006334 0.000002409 -0.000008091 0.000007957 198.1146 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;30;2;6;14;9;31;32;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5901,1.0085,.0106;-.673,1.143,-.9549;-1.016,.1819,-1.8697;-2.1257,-.4913,-1.4208;-.454,.0415,-2.7821;-2.4866,.0428,-.218;-2.6822,-1.2994,-1.8723;-1.6097,1.6225,.9012;1.7802,2.2215,-.3935;2.0518,1.6424,.8588;3.0734,.5311,.8318;2.4866,2.4026,1.5167;1.1314,1.3118,1.3512;2.6564,-.7795,.1861;3.9729,.8427,.3022;3.3469,.2742,1.8547;3.734,-1.7759,.4591;2.5111,-.6375,-1.2933;1.376,-1.2819,.7624;4.671,-1.392,.0658;3.4759,-2.7093,-.0327;3.8098,-1.9253,1.5321;2.2851,-1.6174,-1.7057;3.4467,-.2649,-1.7003;1.7044,.0529,-1.5076;.568,-.6131,.4809;1.4734,-1.3297,1.8436;1.1882,-2.2731,.3593;.8801,1.899,-.6791;-4.0847,-.525,.982;-4.5685,-1.4038,.3614;-3.994,.2127,1.8983; Gaussian 16 GINC-O0259 OSASU81 Checking optimization ES64L-G16RevA.03 90 C1[X(C9H17N3O3)] RM06L def2TZVP Freq #PGeom=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 0 198.1146 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;30;2;6;14;9;31;32;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5901,1.0085,.0106;-.673,1.143,-.9549;-1.016,.1819,-1.8697;-2.1257,-.4913,-1.4208;-.454,.0415,-2.7821;-2.4866,.0428,-.218;-2.6822,-1.2994,-1.8723;-1.6097,1.6225,.9012;1.7802,2.2215,-.3935;2.0518,1.6424,.8588;3.0734,.5311,.8318;2.4866,2.4026,1.5167;1.1314,1.3118,1.3512;2.6564,-.7795,.1861;3.9729,.8427,.3022;3.3469,.2742,1.8547;3.734,-1.7759,.4591;2.5111,-.6375,-1.2933;1.376,-1.2819,.7624;4.671,-1.392,.0658;3.4759,-2.7093,-.0327;3.8098,-1.9253,1.5321;2.2851,-1.6174,-1.7057;3.4467,-.2649,-1.7003;1.7044,.0529,-1.5076;.568,-.6131,.4809;1.4734,-1.3297,1.8436;1.1882,-2.2731,.3593;.8801,1.899,-.6791;-4.0847,-.525,.982;-4.5685,-1.4038,.3614;-3.994,.2127,1.8983; 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 12 14 12 12 1 14 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/g16a03/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 1 1 1 2 2 3 3 4 4 6 9 9 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 30 30 2 6 8 3 29 4 5 6 7 30 10 29 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 32 1.3384 1.3374 1.0819 1.3705 1.7492 1.3734 1.0807 1.3646 1.0801 2.0776 1.4062 0.9979 1.5097 1.0954 1.0949 1.5194 1.0894 1.0896 1.4928 1.4933 1.4913 1.0864 1.0862 1.086 1.087 1.0863 1.0832 1.0861 1.0866 1.0864 1.1797 1.1798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 6 1 1 4 10 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 6 6 31 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 30 30 30 6 8 8 3 29 29 4 5 5 6 7 7 4 30 30 29 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 31 32 32 114.1175 123.3088 122.5737 103.8586 122.5558 129.0911 109.1352 121.6357 129.2281 108.0566 130.2735 121.6678 104.832 127.896 127.2717 107.2164 114.7016 109.0094 111.2578 104.6515 110.7702 105.8475 117.1816 110.9124 109.0645 105.4715 105.3345 108.4548 107.4549 111.4478 111.2218 108.3575 108.9177 109.3508 108.6944 108.617 108.8363 110.1659 110.2508 110.2308 108.0793 108.6611 109.2152 110.2539 110.1663 110.4109 109.3384 108.8083 108.2027 110.5912 109.6988 110.155 102.4272 102.6272 154.9455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A56 A57 2 2 29 29 9 9 13 13 -1 -2 170.9359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.4473 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 6 6 8 8 2 2 8 8 1 1 29 29 1 3 2 2 5 5 3 3 7 7 1 1 4 4 29 29 29 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 9 9 4 4 4 4 6 6 6 6 30 30 30 30 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 29 3 29 4 30 4 30 4 5 4 5 10 10 6 7 6 7 1 30 1 30 31 32 31 32 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -0.0817 -158.214 179.832 21.6997 0.0437 -179.7736 -179.8707 0.312 0.0863 179.7518 156.2275 -24.107 39.9084 -107.7694 -0.0644 179.3976 -179.6967 -0.2347 0.0141 179.8329 -179.5037 0.3152 -179.9783 -0.0302 0.2436 -179.8083 106.3136 -136.7537 -20.3979 -70.7023 50.4454 169.8253 169.902 -68.9503 50.4296 56.2593 177.407 -63.2131 -171.5795 69.8501 -52.4568 64.4699 -54.1006 -176.4075 -50.1429 -168.7133 68.9798 -57.6254 -177.4946 62.4748 62.9182 -56.951 -176.9816 -178.2148 61.916 -58.1146 175.8838 56.2393 -64.2599 57.8551 -61.7894 177.7113 -60.7378 179.6177 59.1184 67.4893 -53.3934 -173.0744 -174.2664 64.8509 -54.8301 -56.0226 -176.9054 63.4136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02584 0.00156 0.00175 0.00198 0.00254 0.00322 0.00388 0.00421 0.00510 0.00595 0.01164 0.01269 0.01472 0.01855 0.02165 0.02275 0.03636 0.03777 0.03927 0.04379 0.04485 0.04569 0.04590 0.04616 0.04667 0.04694 0.04770 0.05038 0.05253 0.05410 0.05554 0.05647 0.06950 0.07616 0.09148 0.10242 0.10465 0.10740 0.11777 0.11989 0.12522 0.12545 0.13711 0.14647 0.15533 0.15700 0.16759 0.16970 0.17177 0.17604 0.17961 0.18114 0.18600 0.19498 0.19835 0.21643 0.21888 0.23366 0.25351 0.26953 0.27844 0.29817 0.30038 0.32749 0.33016 0.33374 0.33714 0.34564 0.34690 0.35149 0.35317 0.35393 0.35405 0.35457 0.35474 0.35521 0.35560 0.35766 0.36211 0.36328 0.36754 0.38838 0.40721 0.41473 0.44043 0.45099 0.54267 0.57848 0.82495 1.01061 R10 A55 A53 A54 R32 1 0.90587 0.33009 -0.16660 -0.16349 -0.05896 R31 A13 A1 A10 R5 Angle between quadratic step and forces= 75.20 degrees. 1 2 0.00020068 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.52929 2.52728 2.04454 2.58991 3.30548 2.59533 2.04227 2.57881 2.04110 3.92602 2.65729 1.88571 2.85294 2.06994 2.06903 2.87129 2.05863 2.05899 2.82102 2.82196 2.81811 2.05291 2.05256 2.05217 2.05407 2.05273 2.04691 2.05241 2.05338 2.05296 2.22926 2.22953 1.99173 2.15214 2.13931 1.81268 2.13900 2.25306 1.90477 2.12294 2.25546 1.88594 2.27370 2.12350 1.82966 2.23221 2.22131 1.87128 2.00192 1.90257 1.94182 1.82651 1.93331 1.84739 2.04521 1.93579 1.90353 1.84082 1.83843 1.89289 1.87544 1.94513 1.94119 1.89120 1.90097 1.90853 1.89707 1.89573 1.89955 1.92276 1.92424 1.92389 1.88634 1.89649 1.90616 1.92429 1.92276 1.92703 1.90832 1.89906 1.88849 1.93018 1.91461 1.92257 1.78769 1.79118 2.70431 2.98339 3.07959 -0.00143 -2.76135 3.13866 0.37873 0.00076 -3.13764 -3.13934 0.00545 0.00151 3.13726 2.72668 -0.42075 0.69653 -1.88093 -0.00112 3.13108 -3.13630 -0.00410 0.00025 3.13868 -3.13293 0.00550 -3.14121 -0.00053 0.00425 -3.13825 1.85552 -2.38680 -0.35601 -1.23399 0.88044 2.96401 2.96535 -1.20341 0.88016 0.98191 3.09634 -1.10328 -2.99463 1.21911 -0.91554 1.12521 -0.94423 -3.07889 -0.87516 -2.94460 1.20392 -1.00575 -3.09787 1.09039 1.09813 -0.99398 -3.08891 -3.11044 1.08064 -1.01429 3.06975 0.98156 -1.12155 1.00976 -1.07843 3.10165 -1.06007 3.13492 1.03181 1.17791 -0.93189 -3.02072 -3.04152 1.13186 -0.95697 -0.97778 -3.08758 1.10678 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00015 0.00000 0.00014 -0.00001 0.00003 -0.00000 0.00005 -0.00001 -0.00001 -0.00013 -0.00012 -0.00009 0.00005 -0.00000 0.00002 -0.00000 0.00002 0.00001 -0.00004 -0.00001 -0.00006 0.00025 0.00024 0.00030 0.00030 -0.00007 -0.00007 -0.00009 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00015 0.00000 0.00014 -0.00001 0.00003 -0.00000 0.00005 -0.00001 -0.00001 -0.00013 -0.00012 -0.00009 0.00005 -0.00000 0.00002 -0.00000 0.00002 0.00001 -0.00004 -0.00001 -0.00006 0.00025 0.00024 0.00030 0.00030 -0.00007 -0.00007 -0.00009 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 2.52929 2.52728 2.04454 2.58991 3.30552 2.59533 2.04227 2.57881 2.04110 3.92598 2.65729 1.88571 2.85294 2.06993 2.06904 2.87129 2.05863 2.05899 2.82101 2.82196 2.81811 2.05291 2.05256 2.05217 2.05407 2.05273 2.04691 2.05241 2.05338 2.05296 2.22927 2.22953 1.99173 2.15214 2.13932 1.81267 2.13902 2.25300 1.90477 2.12294 2.25545 1.88594 2.27371 2.12350 1.82966 2.23224 2.22128 1.87127 2.00195 1.90257 1.94181 1.82650 1.93330 1.84738 2.04521 1.93580 1.90351 1.84082 1.83845 1.89289 1.87545 1.94512 1.94120 1.89119 1.90096 1.90854 1.89708 1.89572 1.89955 1.92276 1.92424 1.92388 1.88633 1.89649 1.90617 1.92429 1.92276 1.92704 1.90832 1.89906 1.88849 1.93018 1.91460 1.92257 1.78770 1.79119 2.70429 2.98339 3.07957 -0.00141 -2.76121 3.13866 0.37887 0.00075 -3.13761 -3.13934 0.00549 0.00150 3.13726 2.72656 -0.42087 0.69644 -1.88088 -0.00112 3.13110 -3.13630 -0.00407 0.00025 3.13864 -3.13294 0.00544 -3.14097 -0.00029 0.00456 -3.13795 1.85545 -2.38687 -0.35610 -1.23399 0.88044 2.96400 2.96534 -1.20341 0.88015 0.98192 3.09635 -1.10327 -2.99464 1.21911 -0.91555 1.12518 -0.94425 -3.07892 -0.87518 -2.94462 1.20390 -1.00572 -3.09784 1.09043 1.09814 -0.99397 -3.08889 -3.11042 1.08065 -1.01427 3.06975 0.98157 -1.12155 1.00976 -1.07842 3.10164 -1.06007 3.13494 1.03182 1.17792 -0.93189 -3.02072 -3.04150 1.13188 -0.95695 -0.97777 -3.08757 1.10678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001036 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.357473e-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 1 1 1 2 2 3 3 4 4 6 9 9 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 30 30 2 6 8 3 29 4 5 6 7 30 10 29 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 32 1.3384 1.3374 1.0819 1.3705 1.7492 1.3734 1.0807 1.3646 1.0801 2.0776 1.4062 0.9979 1.5097 1.0954 1.0949 1.5194 1.0894 1.0896 1.4928 1.4933 1.4913 1.0864 1.0862 1.086 1.087 1.0863 1.0832 1.0861 1.0866 1.0864 1.1797 1.1798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 6 1 1 4 10 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 6 6 31 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 30 30 30 6 8 8 3 29 29 4 5 5 6 7 7 4 30 30 29 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 31 32 32 114.1175 123.3088 122.5737 103.8586 122.5558 129.0911 109.1352 121.6357 129.2281 108.0566 130.2735 121.6678 104.832 127.896 127.2717 107.2164 114.7016 109.0094 111.2578 104.6515 110.7702 105.8475 117.1816 110.9124 109.0645 105.4715 105.3345 108.4548 107.4549 111.4478 111.2218 108.3575 108.9177 109.3508 108.6944 108.617 108.8363 110.1659 110.2508 110.2308 108.0793 108.6611 109.2152 110.2539 110.1663 110.4109 109.3384 108.8083 108.2027 110.5912 109.6988 110.155 102.4272 102.6272 154.9455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 2 29 9 13 -1 170.9359 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 6 6 8 8 2 2 8 8 1 1 29 29 1 3 2 2 5 5 3 3 7 7 1 1 4 4 29 29 29 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 9 9 4 4 4 4 6 6 6 6 30 30 30 30 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 29 3 29 4 30 4 30 4 5 4 5 10 10 6 7 6 7 1 30 1 30 31 32 31 32 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -0.0817 -158.214 179.832 21.6997 0.0437 -179.7736 -179.8707 0.312 0.0863 179.7518 156.2275 -24.107 39.9084 -107.7694 -0.0644 179.3976 -179.6967 -0.2347 0.0141 179.8329 -179.5037 0.3152 -179.9783 -0.0302 0.2436 -179.8083 106.3136 -136.7537 -20.3979 -70.7023 50.4454 169.8253 169.902 -68.9503 50.4296 56.2593 177.407 -63.2131 -171.5795 69.8501 -52.4568 64.4699 -54.1006 -176.4075 -50.1429 -168.7133 68.9798 -57.6254 -177.4946 62.4748 62.9182 -56.951 -176.9816 -178.2148 61.916 -58.1146 175.8838 56.2393 -64.2599 57.8551 -61.7894 177.7113 -60.7378 179.6177 59.1184 67.4893 -53.3934 -173.0744 -174.2664 64.8509 -54.8301 -56.0226 -176.9054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 567 A 567 901 642 58 58 1037.1238436462 32 32 32 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 1.338444 0.000000 2.132726 1.370521 0.000000 2.141312 2.235739 1.373389 0.000000 3.166238 2.144775 1.080720 2.220689 0.000000 1.337378 2.245626 2.215918 1.364647 3.272009 0.000000 3.172471 3.293065 2.229500 1.080103 2.755098 2.139280 0.000000 1.081925 2.133645 3.178975 3.182177 4.171571 2.125362 4.168983 0.000000 3.604700 2.737954 3.762692 4.865258 3.930592 4.794108 5.873418 3.677877 0.000000 3.792677 3.311021 4.357607 5.215373 4.700815 4.931016 6.206738 3.661784 1.406179 0.000000 4.759231 4.195445 4.913569 5.757592 5.073706 5.679257 6.617419 4.809089 2.455784 1.509711 0.000000 4.564111 4.204503 5.354163 6.186791 5.718504 5.771513 7.204624 4.215092 2.044643 1.095363 2.077405 0.000000 3.048930 2.932988 4.032680 4.641562 4.605602 4.142830 5.635035 2.795173 2.071842 1.094886 2.156468 1.747454 0.000000 4.610927 4.010342 4.317105 5.053079 4.377104 5.223982 5.745300 4.947832 3.179582 2.585271 1.519422 3.453257 2.838421 0.000000 5.573146 4.822338 5.481190 6.476237 5.454621 6.529641 7.321792 5.668589 2.681970 2.154079 1.089378 2.473302 3.065050 2.092481 0.000000 5.321052 4.980742 5.737128 6.423706 6.000081 6.195092 7.260671 5.224452 3.361649 2.130956 1.089570 2.320376 2.497642 2.090794 1.767875 0.000000 6.024938 5.471827 5.640829 6.286483 5.598911 6.516256 6.843272 6.348220 4.530286 3.830702 2.428554 4.487119 4.135582 1.492817 2.634234 2.510118 0.000000 4.607490 3.663711 3.666575 4.640794 3.386611 5.157095 5.267222 5.186933 3.085027 3.168606 2.489567 4.139864 3.563215 1.493315 2.621796 3.382288 2.421296 0.000000 3.822177 3.609415 3.846152 4.201613 4.202876 4.199509 4.838573 4.167688 3.711245 3.002870 2.484544 3.921420 2.670907 1.491279 3.386716 2.738411 2.428153 2.435099 0.000000 6.705752 6.002207 6.210131 7.015441 6.035851 7.305521 7.604947 7.016620 4.650273 4.086161 2.614903 4.612548 4.635889 2.109091 2.353151 2.780272 1.086356 2.661199 3.369625 0.000000 6.283945 5.736192 5.648964 6.182525 5.529027 6.569565 6.579826 6.745382 5.226700 4.664767 3.377880 5.432384 4.856025 2.107970 3.602296 3.532801 1.086169 2.610103 2.660649 1.781430 0.000000 6.330897 5.974476 6.269019 6.782718 6.376537 6.824956 7.357155 6.508111 5.002257 4.033844 2.658319 4.525613 4.205315 2.110603 3.033338 2.270720 1.085964 3.365715 2.632359 1.782182 1.781813 0.000000 4.985814 4.115101 3.763211 4.561156 3.378366 5.266735 4.980265 5.697615 4.088295 4.154197 3.417128 5.156053 4.388175 2.102127 3.596266 4.169227 2.609770 1.086966 2.651543 2.980233 2.325751 3.592045 0.000000 5.469782 4.416999 4.488244 5.584018 4.059562 6.123430 6.218043 5.991482 3.266031 3.483154 2.680398 4.287900 4.142249 2.109031 2.348139 3.597042 2.651216 1.086260 3.374502 2.426610 2.959252 3.652004 1.782959 0.000000 3.751239 2.673141 2.747403 3.869509 2.506618 4.384923 4.604792 4.387403 2.439195 2.871722 2.752392 3.908839 3.175830 2.113760 3.007595 3.748596 3.366300 1.083180 2.653802 3.655734 3.597711 4.193526 1.779485 1.781553 0.000000 2.740039 2.585576 2.943869 3.299550 3.481378 3.201395 4.070938 3.149092 3.204493 2.726050 2.776583 3.721279 2.186319 2.115701 3.707434 3.224439 3.372877 2.631351 1.086088 4.196914 3.621318 3.651864 2.956091 3.628518 2.385181 0.000000 4.267558 4.307304 4.719224 4.930801 5.195415 4.670713 5.574817 4.371430 4.208292 3.183942 2.654501 3.881126 2.708661 2.109379 3.652801 2.466288 2.688123 3.375824 1.086604 3.659116 3.071432 2.431093 3.652293 4.193703 3.632579 1.786171 0.000000 4.313873 4.106234 3.981773 4.162412 4.233548 4.381882 4.572628 4.826796 4.595489 4.040536 3.411857 4.988684 3.720009 2.101499 4.179267 3.658525 2.595744 2.675148 1.086378 3.604480 2.361607 2.892875 2.428446 3.657311 3.026918 1.776299 1.781687 0.000000 2.714913 1.749184 2.821564 3.911347 3.106915 3.872089 4.933961 2.961933 0.997877 1.950318 2.994060 2.766910 2.128426 3.328445 3.412385 3.891678 4.790149 3.077520 3.527372 5.075129 5.328496 5.300717 3.923459 3.508985 2.184953 2.784531 4.140143 4.310451 0.000000 3.085142 4.263061 4.248425 3.100390 5.260349 2.077562 3.273218 3.277781 6.620606 6.509112 7.237105 7.213736 5.542375 6.792668 8.201091 7.525173 7.935312 6.978069 5.517269 8.846080 7.934875 8.036482 6.999355 7.999041 6.328145 4.680373 5.681729 5.589895 5.769263 0.000000 3.848803 4.836777 4.484756 3.158546 5.375842 2.600527 2.925505 4.266706 7.349802 7.304460 7.897116 8.099271 6.390941 7.253995 8.832184 8.227996 8.311424 7.310685 5.959338 9.244301 8.159166 8.475755 7.161748 8.354191 6.705580 5.198403 6.221565 5.822042 6.455942 1.179675 0.000000 3.158393 4.476111 4.802884 3.873346 5.870871 2.603825 4.269068 2.943938 6.529141 6.298901 7.154511 6.851243 5.270454 6.938608 8.149656 7.341286 8.108486 7.295563 5.688706 9.000886 8.250203 8.099613 7.467618 8.279065 6.640600 4.847951 5.681085 5.950058 5.765755 1.179817 2.303320 0.000000 C9H17N3O3 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 0 198.1146 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;30;2;6;14;9;31;32;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5274,1.0541,-.1199;.5762,1.3367,.7783;.9091,.5671,1.8623;2.0472,-.1462,1.5755;.3204,.5794,2.7685;2.4362,.1704,.3064;2.6055,-.8437,2.1825;1.5634,1.4967,-1.1065;-1.8795,2.229,-.0403;-2.097,1.4252,-1.1734;-3.0951,.3102,-.9738;-2.5259,2.0415,-1.971;-1.1541,1.0357,-1.5708;-2.6719,-.8499,-.0885;-4.0181,.6883,-.5359;-3.329,-.1353,-1.9402;-3.7183,-1.908,-.2063;-2.5787,-.438,1.3438;-1.3627,-1.4138,-.5268;-4.6759,-1.4845,.0835;-3.4568,-2.7294,.4545;-3.7554,-2.2515,-1.2359;-2.3456,-1.3205,1.9341;-3.535,-.0232,1.6491;-1.7944,.3013,1.4519;-.5788,-.6834,-.3487;-1.4232,-1.6595,-1.5835;-1.1673,-2.31,.0553;-.9827,1.988,.325;4.0849,-.5623,-.7238;4.5666,-1.3006,.0602;4.0089,-.0058,-1.7613; 0.9628772 0.2656841 0.2563622 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= 636 636 636 636 636 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -743.310373805053 -743.310373805 1 7.402916199218e+02 -3.810614907978e+03 1.289882544257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763101960 LenY= 14762689154 Requested convergence on RMS density matrix=1.00D-08 within 128 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9705 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= 820000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.98D-14 1.01D-09 XBig12= 1.40D+02 4.08D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.98D-14 1.01D-09 XBig12= 2.78D+01 1.17D+00. 96 vectors produced by pass 2 Test12= 2.98D-14 1.01D-09 XBig12= 8.78D-01 1.23D-01. 96 vectors produced by pass 3 Test12= 2.98D-14 1.01D-09 XBig12= 1.36D-02 1.49D-02. 96 vectors produced by pass 4 Test12= 2.98D-14 1.01D-09 XBig12= 8.30D-05 7.38D-04. 96 vectors produced by pass 5 Test12= 2.98D-14 1.01D-09 XBig12= 3.26D-07 4.16D-05. 47 vectors produced by pass 6 Test12= 2.98D-14 1.01D-09 XBig12= 9.62D-10 2.53D-06. 4 vectors produced by pass 7 Test12= 2.98D-14 1.01D-09 XBig12= 2.10D-12 9.05D-08. 3 vectors produced by pass 8 Test12= 2.98D-14 1.01D-09 XBig12= 5.35D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 630 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.717 -22.613 178.679 -8.519 -14.983 202.945 228.330 -33.618 207.621 -9.110 -24.934 243.629 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT35757.100S 2024-09-25T12:35:43.000 -18.98202 -18.98190 -18.94626 -14.30361 -14.14956 -14.14191 -10.19128 -10.09724 -10.09654 -10.09184 -10.08951 -10.08778 -10.06248 -10.03846 -10.03753 -1.07345 -1.02286 -0.98764 -0.97434 -0.93446 -0.78920 -0.73530 -0.70625 -0.70381 -0.66975 -0.62851 -0.56825 -0.52127 -0.51417 -0.49619 -0.49255 -0.48649 -0.47431 -0.47002 -0.45789 -0.43660 -0.42936 -0.41233 -0.41136 -0.39626 -0.39423 -0.37479 -0.37115 -0.36289 -0.36203 -0.36162 -0.35834 -0.35470 -0.35067 -0.34322 -0.29982 -0.29320 -0.28555 -0.25623 -0.23653 -0.23003 -0.22242 -0.18776 0.01880 0.02835 0.03123 0.03813 0.05056 0.06177 0.06690 0.07046 0.07671 0.08236 0.08781 0.09104 0.09981 0.10811 0.11351 0.11944 0.11996 0.12316 0.12609 0.13186 0.14018 0.14476 0.15166 0.15937 0.16159 0.16553 0.17284 0.19253 0.19906 0.20273 0.21260 0.21872 0.22601 0.23999 0.24878 0.25317 0.25580 0.26760 0.27113 0.28144 0.28386 0.28691 0.28921 0.29803 0.31206 0.31802 0.32082 0.32452 0.33747 0.34660 0.34952 0.35385 0.35979 0.36985 0.37491 0.37759 0.38644 0.39408 0.40005 0.40087 0.40248 0.40885 0.41141 0.41571 0.41974 0.42581 0.43047 0.43424 0.43817 0.44195 0.44853 0.45130 0.45304 0.46305 0.47437 0.47961 0.48735 0.49182 0.49410 0.50506 0.50781 0.51196 0.51777 0.53980 0.54316 0.55027 0.55909 0.56933 0.58666 0.59386 0.60214 0.61490 0.62173 0.62763 0.64506 0.65115 0.66322 0.67294 0.68129 0.68934 0.69790 0.70562 0.71429 0.71751 0.72639 0.73952 0.75414 0.76332 0.77096 0.77646 0.78409 0.79027 0.80752 0.81028 0.83273 0.84342 0.85598 0.86572 0.86695 0.87098 0.87701 0.89385 0.89695 0.90303 0.92776 0.93715 0.95141 0.96238 0.96568 0.98617 0.98793 0.99830 1.01107 1.03069 1.04871 1.06584 1.07754 1.08945 1.09694 1.11029 1.13015 1.13645 1.14095 1.16213 1.17153 1.18631 1.19503 1.21105 1.21743 1.23621 1.24408 1.25052 1.27872 1.29627 1.32449 1.35747 1.36362 1.37038 1.37669 1.39378 1.40121 1.41402 1.42176 1.42431 1.43396 1.44354 1.45018 1.45312 1.45833 1.47468 1.48925 1.49137 1.50538 1.51467 1.52321 1.52860 1.53555 1.54453 1.55699 1.56047 1.57379 1.57615 1.58179 1.59020 1.59708 1.60472 1.61201 1.61823 1.63048 1.63495 1.64563 1.66069 1.67956 1.68520 1.69193 1.70499 1.71509 1.73295 1.73699 1.75439 1.76693 1.77569 1.77600 1.79884 1.83016 1.84378 1.85158 1.86573 1.88389 1.88723 1.91181 1.92413 1.93445 1.93763 1.96512 1.97180 1.97695 1.98692 2.00253 2.01680 2.03386 2.04376 2.05738 2.06256 2.07169 2.07923 2.08893 2.10287 2.13351 2.14142 2.15392 2.17151 2.19241 2.20459 2.22313 2.24182 2.25191 2.27641 2.27721 2.28151 2.29476 2.29997 2.32437 2.33020 2.34156 2.34738 2.36214 2.37739 2.38318 2.39466 2.40233 2.41535 2.42899 2.42967 2.43618 2.44642 2.45187 2.46238 2.47571 2.48030 2.50058 2.51555 2.52312 2.52798 2.53992 2.55594 2.56701 2.57817 2.59510 2.60716 2.63031 2.63482 2.64326 2.64922 2.66904 2.67669 2.68649 2.69928 2.70552 2.71021 2.72490 2.73827 2.75061 2.76286 2.77276 2.77862 2.78972 2.79622 2.80783 2.81943 2.85539 2.86545 2.86975 2.87658 2.88590 2.89718 2.90666 2.92655 2.93281 2.94194 2.95561 2.96395 2.96895 2.97003 2.97996 2.98141 2.99443 3.00201 3.01315 3.01887 3.02051 3.03042 3.03857 3.07519 3.07833 3.08275 3.09792 3.10684 3.10939 3.13037 3.13692 3.14731 3.16425 3.17542 3.18898 3.19307 3.20996 3.21184 3.22616 3.24339 3.25357 3.25905 3.27528 3.30139 3.30362 3.32197 3.33626 3.33771 3.35356 3.36258 3.36571 3.37581 3.38724 3.39593 3.40439 3.41541 3.43218 3.43724 3.46820 3.47654 3.47889 3.48610 3.48804 3.49261 3.50016 3.50674 3.52113 3.52750 3.54261 3.54750 3.56351 3.57613 3.59938 3.60892 3.60905 3.61240 3.61685 3.65019 3.65522 3.66178 3.67613 3.69302 3.70827 3.71540 3.73246 3.74413 3.76062 3.79181 3.80790 3.82879 3.83171 3.85458 3.86435 3.89634 3.90638 3.92659 3.93201 3.96047 4.00558 4.03588 4.04335 4.07618 4.11063 4.15526 4.17428 4.19520 4.20165 4.21312 4.22088 4.23350 4.24559 4.26490 4.31216 4.33223 4.33604 4.35955 4.36994 4.39443 4.42649 4.44162 4.45494 4.47547 4.48230 4.50444 4.53463 4.64547 4.65510 4.67787 4.71075 4.75150 4.79023 4.80676 4.82383 4.88248 4.94458 4.96037 4.99258 5.04080 5.08789 5.22693 5.23245 5.24693 5.25656 5.26516 5.29873 5.30285 5.30665 5.32367 5.33369 5.34181 5.34413 5.36210 5.38355 5.39483 5.41097 5.42016 5.43946 5.44447 5.45745 5.46566 5.48096 5.49168 5.51551 5.53821 5.59343 5.60490 5.63201 5.70826 5.74374 5.77032 5.78067 5.78680 5.81150 5.86343 5.90511 5.90884 5.97540 6.00808 6.04858 6.08860 6.11399 6.12973 6.20747 6.25287 6.42716 6.43774 6.43856 6.47336 6.54907 6.55472 6.62688 6.63368 6.72712 6.80707 6.81423 6.89854 6.98451 7.15748 7.18447 7.18755 7.21909 7.42269 7.62576 7.64099 22.50125 22.53144 22.55708 22.57442 22.58589 22.64465 22.96238 23.00601 23.91799 32.52897 32.57586 32.70449 44.08692 44.09812 44.13589 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 C N C C H N H H O C C H H N H H C C C H H H H H H H H H H C O O 0.337632 -0.723985 -0.040788 0.022137 0.099841 -0.587681 0.106156 0.114235 -0.669906 0.039036 0.016588 0.062260 0.104019 0.134027 0.108578 0.106791 -0.136326 -0.189994 -0.177627 0.125180 0.122191 0.124350 0.126320 0.131511 0.102964 0.094807 0.135893 0.136986 0.403606 0.821080 -0.525197 -0.524682 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 9 10 11 14 17 18 19 30 31 32 C N C C N O C C N C C C C O O 0.451866 -0.723985 0.059053 0.128293 -0.587681 -0.266300 0.205315 0.231958 0.134027 0.235394 0.170801 0.190060 0.821080 -0.525197 -0.524682 0.00000 -7.85426584e+00 -2.90969264e+00 -5.50552778e-01 2.03716665e+02 -2.26126648e+01 1.78678723e+02 -8.51896750e+00 -1.49829346e+01 2.02945409e+02 -248.5865 -0.0008 -0.0006 0.0006 6.9443 11.4002 16.9478 21.7992 28.6797 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -248.5863 20.4435 28.0713 38.1637 53.8767 75.2657 83.8223 93.3736 109.7751 124.9381 150.9084 217.4970 237.7917 278.3064 291.8526 314.9614 331.2069 357.5749 373.0617 425.4621 448.8672 458.2575 504.7477 557.0562 658.4435 688.2236 697.6701 715.5195 765.0541 828.0197 837.3817 857.0025 868.5925 899.5473 933.8101 953.4405 956.0061 967.6156 1009.1969 1075.5490 1077.1992 1096.5487 1110.9260 1125.8326 1150.8076 1158.7300 1192.7101 1229.3323 1250.8876 1253.6039 1284.7396 1299.6705 1308.4274 1316.6290 1348.5848 1364.5608 1405.2214 1423.1115 1436.5619 1438.2032 1449.9924 1460.9487 1463.1547 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