Gaussian 16 GINC-C0130 OSASU81 Checking optimization ES64L-G16RevC.02 17-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 75 75 733 (5D, 7F) def2TZVP 123 123 C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7208,1.8189,-1.3213;2.4462,1.4738,-1.3528;1.8848,1.2289,-2.2416;1.8899,1.4481,-.1261;2.8714,1.7896,.76;2.6877,1.8377,1.8205;3.9914,2.0179,.0091;4.9718,2.3149,.3481;.6185,-1.0208,-.3998;1.1512,-1.7407,-.882;2.3438,-2.0723,-.1124;.5444,-2.5512,-.9339;3.3234,-2.8289,-.9738;2.1386,-2.663,.7918;2.8109,-1.145,.2276;2.8392,-3.7213,-1.3933;4.4384,-3.1895,-.1711;3.6315,-2.2017,-1.8195;5.0793,-3.6336,-.7354;-.5093,.5038,.6211;-1.5381,.332,-.2679;-2.8143,.8925,.3464;-1.7012,-.7327,-.5269;-1.3444,.8374,-1.2311;-4.1144,.515,-.3406;-2.9123,.5394,1.373;-2.7886,1.9818,.3597;-5.2138,1.3193,.2661;-4.043,.809,-1.8003;-4.4121,-.9327,-.1343;-5.2371,1.1253,1.3346;-6.1557,1.0256,-.189;-5.0188,2.3714,.0804;-3.3093,.1556,-2.2614;-5.0215,.6292,-2.2371;-3.7592,1.8492,-1.9335;-4.4703,-1.1248,.9332;-3.6243,-1.5309,-.5805;-5.3627,-1.1593,-.6091;-.3025,-1.1536,2.0203;.6197,-.7402,2.613;-1.1823,-1.8475,1.6741;.917,1.1339,.1196; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1790388/Gau-507251.inp" -scrdir="/tmp/slurmtmp.1790388/" 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 14 12 1 14 12 1 12 1 1 14 12 1 12 1 1 1 16 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 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 12.0000000 15.9949146 15.9949146 1.0078250 2 0 1 2 0 1 0 1 1 2 0 1 0 1 1 1 0 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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 3.6000000 5.6000000 5.6000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 828 A 733 A 1161 828 1538.2405421594 43 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 1 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. -0.00312 -0.00001 0.00124 0.00141 0.00190 0.00213 0.00250 0.00303 0.00330 0.00355 0.00383 0.00413 0.00458 0.00514 0.00651 0.00689 0.00757 0.00905 0.01179 0.01312 0.01831 0.01999 0.02017 0.02524 0.02744 0.03682 0.03798 0.03953 0.04020 0.04409 0.04551 0.04579 0.04583 0.04603 0.04665 0.04680 0.04720 0.04901 0.04972 0.05028 0.05133 0.05340 0.05716 0.06023 0.06248 0.06333 0.06409 0.06840 0.07212 0.07899 0.08837 0.09646 0.09809 0.09890 0.10320 0.10611 0.11632 0.11851 0.12490 0.12519 0.12584 0.12858 0.13605 0.13915 0.14495 0.14750 0.15437 0.16013 0.16781 0.16918 0.17052 0.17254 0.17703 0.18171 0.18954 0.19364 0.19453 0.21814 0.24071 0.24157 0.24926 0.25132 0.25668 0.26692 0.27757 0.28720 0.29848 0.29897 0.30343 0.31162 0.31280 0.31863 0.32278 0.33762 0.34149 0.34301 0.34419 0.34598 0.35344 0.35359 0.35399 0.35434 0.35478 0.35518 0.35552 0.35564 0.35661 0.35704 0.36818 0.37041 0.37397 0.37605 0.39396 0.40685 0.43960 0.44305 0.44457 0.46961 0.52410 0.56510 0.85017 1.02859 1.21491 R23 A75 R44 A74 A73 1 0.83741 0.30777 0.25196 -0.16018 -0.14762 A76 R11 A78 A34 A48 5.829883259e-07 -4.86676540e-05 Linear search |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000058 0.000419 0.000077 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.286718e-07 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 1 1 2 2 4 4 5 5 7 9 9 9 10 10 11 11 11 13 13 13 17 20 20 21 21 21 22 22 22 25 25 25 28 28 28 29 29 29 30 30 30 40 40 41 2 7 3 4 5 43 6 7 8 10 20 24 11 12 13 14 15 16 17 18 19 21 40 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 43 1.3209 1.3722 1.0794 1.3472 1.3657 1.0514 1.0773 1.3676 1.0791 1.0171 2.1538 2.8279 1.4575 1.0138 1.5079 1.0994 1.0926 1.0985 1.4204 1.0971 0.9625 1.3705 2.1788 1.5232 1.1079 1.1048 1.5182 1.09 1.0898 1.4911 1.4907 1.4922 1.0862 1.0866 1.0861 1.0853 1.0866 1.0864 1.0862 1.0851 1.0865 1.1715 1.1729 3.1333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 5 4 4 6 1 1 5 10 10 20 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 13 9 9 21 20 20 20 22 22 23 21 21 21 25 25 26 9 22 22 22 28 28 29 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 20 20 41 40 1 2 2 2 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 24 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 40 41 7 3 4 4 5 43 43 6 7 7 5 8 8 20 24 24 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 21 40 40 22 23 24 23 24 24 25 26 27 26 27 27 21 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 42 43 104.5554 125.5061 112.442 122.0512 106.8118 126.91 126.0217 121.8183 105.9062 132.2755 110.2827 121.5833 128.1338 179.9915 133.5728 46.4274 109.8321 106.0538 109.5671 110.1248 113.8175 108.7266 108.7494 109.0182 106.2516 109.8417 108.3356 109.6294 110.8243 107.0872 111.1168 107.9755 89.8224 73.516 113.1127 108.7369 112.4925 112.1251 108.9376 109.2821 105.1644 116.3297 109.6304 110.6693 105.585 105.9195 108.3254 64.2068 108.2486 110.6695 110.4548 109.1091 108.662 109.6488 108.6497 108.8385 108.6981 110.1895 110.1835 110.237 109.2548 108.533 108.748 109.775 110.3514 110.1416 108.5488 109.4616 108.4443 110.2171 110.2234 109.9073 97.541 100.9102 161.5486 83.2908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002 A77 4 43 41 9 -1 177.086 -DE/DX|=|-0.0001 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 7 7 2 2 1 1 3 3 2 2 43 43 2 5 4 4 6 6 20 20 24 24 10 10 24 24 10 20 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 11 16 18 9 9 9 40 40 40 9 9 21 21 20 20 20 23 23 23 24 24 24 20 22 23 21 21 21 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 20 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 40 2 2 7 7 4 4 4 4 5 5 5 5 41 41 7 7 7 7 10 10 10 10 20 20 20 20 24 24 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 21 21 21 21 21 21 40 40 40 40 22 22 22 22 22 22 22 22 22 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 41 3 4 5 8 5 43 5 43 6 7 6 7 40 40 1 8 1 8 11 12 11 12 21 40 21 40 21 21 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 19 19 22 23 24 22 23 24 41 42 41 42 25 26 27 25 26 27 25 26 27 9 9 9 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 43 -179.3832 0.3133 -0.0456 -179.898 -0.4607 -174.89 179.2478 4.8184 -179.578 0.4005 -5.0849 174.8935 -67.8894 179.4328 -0.2244 179.6158 179.7508 -0.409 68.2979 -173.3911 159.602 -82.0871 120.6537 -125.1235 29.3416 143.5644 137.5511 -42.4607 -164.0867 73.505 -44.7013 79.7978 -42.6106 -160.8169 -55.9747 -177.1555 61.4346 69.3753 -51.8055 -173.2154 -175.1823 63.6368 -57.7731 -177.2491 62.179 -56.7603 160.2618 39.507 -78.7858 88.3111 -32.4437 -150.7366 96.9242 -83.1545 179.4657 -0.613 -166.4358 -46.7807 72.648 -43.5155 76.1396 -164.4317 70.8799 -169.4651 -50.0363 56.072 176.7092 -66.4799 -171.2821 -51.7566 69.8635 66.9028 -173.5717 -51.9516 -47.8679 71.6576 -166.7223 -57.5776 -177.5787 62.3342 -178.0804 61.9185 -58.1686 62.4064 -57.5948 -177.6819 66.4206 -173.9046 -54.0825 -174.573 -54.8983 64.9238 -55.6729 64.0018 -176.1761 58.3612 -61.9815 178.115 -60.2415 179.4158 59.5123 -179.4171 60.2402 -59.6633 -16.9782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002 1 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0.000000 1.320881 0.000000 2.136788 1.079373 0.000000 2.217766 1.347248 2.126859 0.000000 2.248194 2.178236 3.208986 1.365750 0.000000 3.307385 3.203234 4.185198 2.139495 1.077342 0.000000 1.372180 2.130403 3.182133 2.181629 1.367632 2.239061 0.000000 2.144339 3.159046 4.173225 3.236476 2.203935 2.759161 1.079055 0.000000 4.305535 3.236031 3.171281 2.790467 3.784119 4.169247 4.558250 5.535175 0.000000 4.412118 3.497409 3.347451 3.359366 4.256605 4.740194 4.794571 5.706002 1.017133 0.000000 4.301074 3.758201 3.955018 3.549534 3.994254 4.375244 4.411244 5.134820 2.040816 1.457545 0.000000 5.416447 4.471383 4.218568 4.296160 5.208381 5.607398 5.800687 6.702619 1.622575 1.013831 2.035212 0.000000 4.677718 4.407557 4.488075 4.589756 4.953894 5.476254 4.990354 5.560908 3.303774 2.431204 1.507938 2.793134 0.000000 5.201613 4.669887 4.941017 4.219669 4.512674 4.649350 5.094759 5.744905 2.535324 2.151152 1.099442 2.352088 2.132707 0.000000 3.465796 3.080401 3.548245 2.774396 2.983129 3.383646 3.383045 4.081040 2.283834 2.083447 1.092593 2.909261 2.131060 1.753534 0.000000 5.610408 5.210143 5.112286 5.406428 5.916772 6.422938 6.019356 6.634505 3.634723 2.652064 2.145974 2.616596 1.098543 2.526938 3.043923 0.000000 5.188693 5.206939 5.507310 5.291915 5.302319 5.683754 5.229669 5.554559 4.398581 3.661973 2.374675 4.019073 1.420420 2.548241 2.643462 2.081787 0.000000 4.052323 3.889987 3.872725 4.384246 4.812727 5.518822 4.612816 5.186021 3.533873 2.691327 2.142235 3.230649 1.097149 3.043170 2.445544 1.766015 2.084280 0.000000 5.649683 5.779304 6.009798 6.030515 6.043387 6.495229 5.803194 6.047353 5.180565 4.362844 3.210732 4.666567 1.946207 3.452832 3.502307 2.336354 0.962461 2.306941 0.000000 4.837018 3.684090 3.801695 2.684428 3.619699 3.665898 4.787897 5.779097 2.153758 3.170892 3.913392 3.586229 5.323524 4.131545 3.727928 5.755156 6.224827 5.515681 7.084563 0.000000 5.565669 4.284314 4.051701 3.607863 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AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4139,-2.6667,-.7738;-2.2018,-2.1649,-.9284;-1.6996,-2.0187,-1.8725;-1.629,-1.8332,.245;-2.5335,-2.1306,1.2242;-2.3225,-1.9524,2.2655;-3.6255,-2.6455,.5818;-4.5467,-3.0028,1.0156;-.7256,.6882,-.538;-1.3648,1.2255,-1.1188;-2.5758,1.5324,-.3679;-.8798,2.086,-1.3475;-3.6704,1.9735,-1.3066;-2.4372,2.3054,.4015;-2.8998,.6315,.1586;-3.3263,2.8277,-1.9055;-4.8081,2.3254,-.5323;-3.9045,1.1621,-2.007;-5.5171,2.5643,-1.1378;.6278,-.4498,.6916;1.603,-.3118,-.2613;2.9582,-.5687,.3847;1.6084,.697,-.7192;1.4624,-1.0113,-1.1049;4.1772,-.1558,-.4206;3.0269,-.0183,1.3229;3.0871,-1.6293,.5994;5.3917,-.6752,.2711;4.1172,-.727,-1.7962;4.2714,1.3315,-.4985;5.4099,-.2817,1.2834;6.2729,-.3484,-.2742;5.3436,-1.76,.2916;3.289,-.2775,-2.3346;5.0511,-.5025,-2.3044;3.9807,-1.8022,-1.7222;4.3244,1.7277,.5114;3.3977,1.7228,-1.0095;5.1702,1.5905,-1.0513;.2182,1.3985,1.7702;-.6236,.9839,2.4716;.9836,2.1269,1.261;-.7054,-1.3499,.3825; 0.4652572 0.1691937 0.1492811 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= 813 813 813 813 813 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -953.761482214839 -953.761482215 1 9.498995747696e+02 -5.306966822058e+03 1.865060613903e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 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) PT1476.200S 2025-06-17T02:12:56.000 -18.99850 -18.99626 -18.95985 -18.88800 -14.30150 -14.19514 -14.14559 -14.14247 -10.19510 -10.09110 -10.09096 -10.09006 -10.08624 -10.08051 -10.08019 -10.07574 -10.05741 -10.05598 -10.04576 -1.08564 -1.04040 -0.98927 -0.98010 -0.96090 -0.91214 -0.83957 -0.81835 -0.71317 -0.70621 -0.70495 -0.68879 -0.67828 -0.60921 -0.55750 -0.55379 -0.54683 -0.53692 -0.50532 -0.50002 -0.48631 -0.48341 -0.47511 -0.46948 -0.45240 -0.44806 -0.44463 -0.44070 -0.41915 -0.40739 -0.39949 -0.39146 -0.38717 -0.38220 -0.37914 -0.37858 -0.36720 -0.36326 -0.36266 -0.36119 -0.35942 -0.35579 -0.34741 -0.32831 -0.32757 -0.31778 -0.30515 -0.29700 -0.29469 -0.24995 -0.24066 -0.23483 -0.21076 -0.19994 -0.19262 -0.19038 0.01251 0.02274 0.02819 0.03552 0.03837 0.04765 0.05708 0.06324 0.06889 0.07204 0.07390 0.07682 0.08652 0.09089 0.09387 0.09604 0.10347 0.10910 0.11422 0.11715 0.12209 0.12378 0.13188 0.13627 0.13837 0.14261 0.14433 0.15112 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32.39208 32.62146 32.71107 43.97219 44.15487 44.20906 44.30777 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 N C H N C H C H H N C H C H H H O H H O C C H H N H H C C C H H H H H H H H H C O O H -0.713777 0.333314 0.130521 -0.396023 -0.050014 0.123837 0.065223 0.104695 0.129615 -0.574024 0.157274 0.199188 0.158803 0.035640 0.053644 0.027345 -0.638879 0.031716 0.369959 -0.841139 0.117806 -0.051801 0.049230 0.049130 0.112070 0.111084 0.109853 -0.137239 -0.171680 -0.175034 0.124695 0.119100 0.123830 0.132400 0.123337 0.130294 0.125822 0.133187 0.123336 0.815789 -0.483214 -0.490328 0.301415 -0.00000 9.35229611e+00 1.14145033e+00 -1.86003896e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 23.7712 2.9013 -4.7277 24.4098 -53.7548 -126.1044 -116.4316 -20.7078 -8.7808 -11.4891 45.0088 -27.3408 -17.6680 -20.7078 -8.7808 -11.4891 463.7893 67.6492 -8.9220 64.2690 62.8042 -52.2609 32.1862 9.9593 -6.6786 50.8103 -4847.4115 -2156.8473 -997.3737 -477.4622 -27.9196 -269.0383 -90.0485 -24.1599 -13.6411 -1498.0824 -1163.2261 -487.0402 -238.6458 -19.7118 -67.7447 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -953.7614822 5.854E-9 1.248E-4 28.9855982,-12.0550842,-16.930514,-20.2436685,9.5246593,8.2930312 C01 [X(C11H24N4O4)] -9.4980465 -0.1301302 -1.4136036 -0.000009389 0.000006020 0.000008608 -0.000047308 0.000010949 -0.000011398 0.000006291 -0.000026293 0.000005044 0.000007835 -0.000039939 0.000006935 -0.000008701 -0.000044982 0.000030311 0.000016835 0.000023039 -0.000004317 -0.000000501 0.000024128 -0.000009636 0.000002347 -0.000012455 0.000001699 0.000628813 -0.000060438 0.000838243 -0.000391763 0.000125483 -0.000588401 -0.000014635 -0.000044240 0.000045926 0.000001640 -0.000001635 0.000042766 -0.000002091 -0.000021855 0.000010729 -0.000067607 0.000026208 0.000014444 -0.000005103 0.000010255 0.000008648 0.000017394 -0.000017496 0.000010738 0.000041503 0.000116376 -0.000035575 -0.000018185 -0.000059833 -0.000029583 -0.000025593 -0.000056785 0.000024012 0.000209302 0.000038662 -0.000033851 -0.000249765 -0.000211520 0.000041425 -0.000042600 -0.000028124 0.000000146 -0.000015790 -0.000025900 -0.000024624 -0.000041302 0.000196098 -0.000317510 -0.000016410 -0.000046214 0.000006471 -0.000007136 0.000008465 0.000033221 0.000001992 0.000000200 -0.000025278 0.000024122 -0.000031193 0.000056160 0.000009205 -0.000050771 -0.000026000 0.000029562 0.000069746 0.000017446 -0.000011300 0.000005361 -0.000010203 -0.000003447 0.000015711 -0.000015652 -0.000003335 0.000023679 0.000003802 0.000008382 0.000032724 -0.000003059 0.000017084 0.000003826 -0.000019848 -0.000013340 0.000040481 0.000018824 -0.000021734 0.000012418 -0.000017019 0.000001298 0.000011992 -0.000001129 0.000001921 0.000003492 -0.000007723 -0.000039234 -0.000009595 0.000038627 0.000007315 -0.000068706 -0.000046110 0.000015092 -0.000016085 -0.000045474 0.000008335 0.000068743 0.000008164 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7208,1.8189,-1.3213;2.4462,1.4738,-1.3528;1.8848,1.2289,-2.2416;1.8899,1.4481,-.1261;2.8714,1.7896,.76;2.6877,1.8377,1.8205;3.9914,2.0179,.0091;4.9718,2.3149,.3481;.6185,-1.0208,-.3998;1.1512,-1.7407,-.882;2.3438,-2.0723,-.1124;.5444,-2.5512,-.9339;3.3234,-2.8289,-.9738;2.1386,-2.663,.7918;2.8109,-1.145,.2276;2.8392,-3.7213,-1.3933;4.4384,-3.1895,-.1711;3.6315,-2.2017,-1.8195;5.0793,-3.6336,-.7354;-.5093,.5038,.6211;-1.5381,.332,-.2679;-2.8143,.8925,.3464;-1.7012,-.7327,-.5269;-1.3444,.8374,-1.2311;-4.1144,.515,-.3406;-2.9123,.5394,1.373;-2.7886,1.9818,.3597;-5.2138,1.3193,.2661;-4.043,.809,-1.8003;-4.4121,-.9327,-.1343;-5.2371,1.1253,1.3346;-6.1557,1.0256,-.189;-5.0188,2.3714,.0804;-3.3093,.1556,-2.2614;-5.0215,.6292,-2.2371;-3.7592,1.8492,-1.9335;-4.4703,-1.1248,.9332;-3.6243,-1.5309,-.5805;-5.3627,-1.1593,-.6091;-.3025,-1.1536,2.0203;.6197,-.7402,2.613;-1.1823,-1.8475,1.6741;.917,1.1339,.1196; Gaussian 16 GINC-C0130 OSASU81 Checking optimization ES64L-G16RevC.02 123 C1[X(C11H24N4O4)] 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7208,1.8189,-1.3213;2.4462,1.4738,-1.3528;1.8848,1.2289,-2.2416;1.8899,1.4481,-.1261;2.8714,1.7896,.76;2.6877,1.8377,1.8205;3.9914,2.0179,.0091;4.9718,2.3149,.3481;.6185,-1.0208,-.3998;1.1512,-1.7407,-.882;2.3438,-2.0723,-.1124;.5444,-2.5512,-.9339;3.3234,-2.8289,-.9738;2.1386,-2.663,.7918;2.8109,-1.145,.2276;2.8392,-3.7213,-1.3933;4.4384,-3.1895,-.1711;3.6315,-2.2017,-1.8195;5.0793,-3.6336,-.7354;-.5093,.5038,.6211;-1.5381,.332,-.2679;-2.8143,.8925,.3464;-1.7012,-.7327,-.5269;-1.3444,.8374,-1.2311;-4.1144,.515,-.3406;-2.9123,.5394,1.373;-2.7886,1.9818,.3597;-5.2138,1.3193,.2661;-4.043,.809,-1.8003;-4.4121,-.9327,-.1343;-5.2371,1.1253,1.3346;-6.1557,1.0256,-.189;-5.0188,2.3714,.0804;-3.3093,.1556,-2.2614;-5.0215,.6292,-2.2371;-3.7592,1.8492,-1.9335;-4.4703,-1.1248,.9332;-3.6243,-1.5309,-.5805;-5.3627,-1.1593,-.6091;-.3025,-1.1536,2.0203;.6197,-.7402,2.613;-1.1823,-1.8475,1.6741;.917,1.1339,.1196; 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 14 12 1 14 12 1 12 1 1 14 12 1 12 1 1 1 16 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 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 12.0000000 15.9949146 15.9949146 1.0078250 2 0 1 2 0 1 0 1 1 2 0 1 0 1 1 1 0 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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 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 1 1 2 2 4 4 5 5 7 9 9 9 10 10 11 11 11 13 13 13 17 20 20 21 21 21 22 22 22 25 25 25 28 28 28 29 29 29 30 30 30 40 40 41 2 7 3 4 5 43 6 7 8 10 20 24 11 12 13 14 15 16 17 18 19 21 40 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 43 1.3209 1.3722 1.0794 1.3472 1.3657 1.0514 1.0773 1.3676 1.0791 1.0171 2.1538 2.8279 1.4575 1.0138 1.5079 1.0994 1.0926 1.0985 1.4204 1.0971 0.9625 1.3705 2.1788 1.5232 1.1079 1.1048 1.5182 1.09 1.0898 1.4911 1.4907 1.4922 1.0862 1.0866 1.0861 1.0853 1.0866 1.0864 1.0862 1.0851 1.0865 1.1715 1.1729 3.1333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 3 2 2 5 4 4 6 1 1 5 10 10 20 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 13 9 9 21 20 20 20 22 22 23 21 21 21 25 25 26 9 22 22 22 28 28 29 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 20 20 41 40 1 2 2 2 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 24 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 40 41 7 3 4 4 5 43 43 6 7 7 5 8 8 20 24 24 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 21 40 40 22 23 24 23 24 24 25 26 27 26 27 27 21 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 42 43 104.5554 125.5061 112.442 122.0512 106.8118 126.91 126.0217 121.8183 105.9062 132.2755 110.2827 121.5833 128.1338 179.9915 133.5728 46.4274 109.8321 106.0538 109.5671 110.1248 113.8175 108.7266 108.7494 109.0182 106.2516 109.8417 108.3356 109.6294 110.8243 107.0872 111.1168 107.9755 89.8224 73.516 113.1127 108.7369 112.4925 112.1251 108.9376 109.2821 105.1644 116.3297 109.6304 110.6693 105.585 105.9195 108.3254 64.2068 108.2486 110.6695 110.4548 109.1091 108.662 109.6488 108.6497 108.8385 108.6981 110.1895 110.1835 110.237 109.2548 108.533 108.748 109.775 110.3514 110.1416 108.5488 109.4616 108.4443 110.2171 110.2234 109.9073 97.541 100.9102 161.5486 83.2908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 4 4 43 43 41 41 9 9 -1 -2 177.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 111.1415 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 7 7 2 2 1 1 3 3 2 2 43 43 2 5 4 4 6 6 20 20 24 24 10 10 24 24 10 20 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 11 16 18 9 9 9 40 40 40 9 9 21 21 20 20 20 23 23 23 24 24 24 20 22 23 21 21 21 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 20 42 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 40 40 2 2 7 7 4 4 4 4 5 5 5 5 41 41 7 7 7 7 10 10 10 10 20 20 20 20 24 24 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 21 21 21 21 21 21 40 40 40 40 22 22 22 22 22 22 22 22 22 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 41 41 3 4 5 8 5 43 5 43 6 7 6 7 40 40 1 8 1 8 11 12 11 12 21 40 21 40 21 21 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 19 19 22 23 24 22 23 24 41 42 41 42 25 26 27 25 26 27 25 26 27 9 9 9 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 43 43 -179.3832 0.3133 -0.0456 -179.898 -0.4607 -174.89 179.2478 4.8184 -179.578 0.4005 -5.0849 174.8935 -67.8894 179.4328 -0.2244 179.6158 179.7508 -0.409 68.2979 -173.3911 159.602 -82.0871 120.6537 -125.1235 29.3416 143.5644 137.5511 -42.4607 -164.0867 73.505 -44.7013 79.7978 -42.6106 -160.8169 -55.9747 -177.1555 61.4346 69.3753 -51.8055 -173.2154 -175.1823 63.6368 -57.7731 -177.2491 62.179 -56.7603 160.2618 39.507 -78.7858 88.3111 -32.4437 -150.7366 96.9242 -83.1545 179.4657 -0.613 -166.4358 -46.7807 72.648 -43.5155 76.1396 -164.4317 70.8799 -169.4651 -50.0363 56.072 176.7092 -66.4799 -171.2821 -51.7566 69.8635 66.9028 -173.5717 -51.9516 -47.8679 71.6576 -166.7223 -57.5776 -177.5787 62.3342 -178.0804 61.9185 -58.1686 62.4064 -57.5948 -177.6819 66.4206 -173.9046 -54.0825 -174.573 -54.8983 64.9238 -55.6729 64.0018 -176.1761 58.3612 -61.9815 178.115 -60.2415 179.4158 59.5123 -179.4171 60.2402 -59.6633 -16.9782 163.2659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00312 -0.00001 0.00124 0.00141 0.00190 0.00213 0.00250 0.00303 0.00330 0.00355 0.00383 0.00413 0.00458 0.00514 0.00651 0.00689 0.00757 0.00905 0.01179 0.01313 0.01831 0.01999 0.02017 0.02524 0.02744 0.03682 0.03798 0.03954 0.04020 0.04409 0.04551 0.04579 0.04583 0.04603 0.04665 0.04680 0.04720 0.04901 0.04972 0.05028 0.05133 0.05340 0.05716 0.06023 0.06248 0.06333 0.06409 0.06840 0.07212 0.07899 0.08837 0.09646 0.09809 0.09890 0.10320 0.10611 0.11632 0.11851 0.12490 0.12519 0.12584 0.12859 0.13605 0.13915 0.14495 0.14750 0.15437 0.16013 0.16781 0.16918 0.17052 0.17254 0.17703 0.18171 0.18954 0.19364 0.19453 0.21814 0.24071 0.24157 0.24926 0.25132 0.25668 0.26692 0.27757 0.28720 0.29848 0.29897 0.30343 0.31162 0.31280 0.31863 0.32278 0.33762 0.34149 0.34301 0.34419 0.34598 0.35344 0.35359 0.35399 0.35434 0.35478 0.35518 0.35552 0.35564 0.35661 0.35704 0.36818 0.37041 0.37397 0.37605 0.39396 0.40685 0.43960 0.44305 0.44457 0.46961 0.52410 0.56510 0.85017 1.02859 1.21492 R23 A75 R44 A74 A73 1 0.83741 0.30778 0.25194 -0.16017 -0.14762 A76 R11 A78 A34 A48 Angle between quadratic step and forces= 86.94 degrees. Linear search not attempted -- option 19 set. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000058 0.000342 0.000064 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.221341e-07 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 1 1 2 2 4 4 5 5 7 9 9 9 10 10 11 11 11 13 13 13 17 20 20 21 21 21 22 22 22 25 25 25 28 28 28 29 29 29 30 30 30 40 40 41 2 7 3 4 5 43 6 7 8 10 20 24 11 12 13 14 15 16 17 18 19 21 40 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 43 1.3209 1.3722 1.0794 1.3472 1.3657 1.0514 1.0773 1.3676 1.0791 1.0171 2.1538 2.8279 1.4575 1.0138 1.5079 1.0994 1.0926 1.0985 1.4204 1.0971 0.9625 1.3705 2.1788 1.5232 1.1079 1.1048 1.5182 1.09 1.0898 1.4911 1.4907 1.4922 1.0862 1.0866 1.0861 1.0853 1.0866 1.0864 1.0862 1.0851 1.0865 1.1715 1.1729 3.1333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 5 4 4 6 1 1 5 10 10 20 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 13 9 9 21 20 20 20 22 22 23 21 21 21 25 25 26 9 22 22 22 28 28 29 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 20 20 41 40 1 2 2 2 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 24 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 40 41 7 3 4 4 5 43 43 6 7 7 5 8 8 20 24 24 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 21 40 40 22 23 24 23 24 24 25 26 27 26 27 27 21 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 42 43 104.5554 125.5061 112.442 122.0512 106.8118 126.91 126.0217 121.8183 105.9062 132.2755 110.2827 121.5833 128.1338 179.9915 133.5728 46.4274 109.8321 106.0538 109.5671 110.1248 113.8175 108.7266 108.7494 109.0182 106.2516 109.8417 108.3356 109.6294 110.8243 107.0872 111.1168 107.9755 89.8224 73.516 113.1127 108.7369 112.4925 112.1251 108.9376 109.2821 105.1644 116.3297 109.6304 110.6693 105.585 105.9195 108.3254 64.2068 108.2486 110.6695 110.4548 109.1091 108.662 109.6488 108.6497 108.8385 108.6981 110.1895 110.1835 110.237 109.2548 108.533 108.748 109.775 110.3514 110.1416 108.5488 109.4616 108.4443 110.2171 110.2234 109.9073 97.541 100.9102 161.5486 83.2908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002 A77 4 43 41 9 -1 177.086 -DE/DX|=|-0.0001 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 7 7 2 2 1 1 3 3 2 2 43 43 2 5 4 4 6 6 20 20 24 24 10 10 24 24 10 20 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 11 16 18 9 9 9 40 40 40 9 9 21 21 20 20 20 23 23 23 24 24 24 20 22 23 21 21 21 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 20 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 40 2 2 7 7 4 4 4 4 5 5 5 5 41 41 7 7 7 7 10 10 10 10 20 20 20 20 24 24 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 21 21 21 21 21 21 40 40 40 40 22 22 22 22 22 22 22 22 22 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 41 3 4 5 8 5 43 5 43 6 7 6 7 40 40 1 8 1 8 11 12 11 12 21 40 21 40 21 21 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 19 19 22 23 24 22 23 24 41 42 41 42 25 26 27 25 26 27 25 26 27 9 9 9 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 43 -179.3832 0.3133 -0.0456 -179.898 -0.4607 -174.89 179.2478 4.8184 -179.578 0.4005 -5.0849 174.8935 -67.8894 179.4328 -0.2244 179.6158 179.7508 -0.409 68.2979 186.6089 159.602 -82.0871 120.6537 -125.1235 29.3416 143.5644 137.5511 -42.4607 -164.0867 73.505 -44.7013 79.7978 -42.6106 -160.8169 -55.9747 -177.1555 61.4346 69.3753 -51.8055 -173.2154 -175.1823 63.6368 -57.7731 -177.2491 62.179 -56.7603 160.2618 39.507 -78.7858 88.3111 -32.4437 -150.7366 96.9242 -83.1545 179.4657 -0.613 -166.4358 -46.7807 72.648 -43.5155 76.1396 -164.4317 70.8799 -169.4651 -50.0363 56.072 176.7092 -66.4799 -171.2821 -51.7566 69.8635 66.9028 -173.5717 -51.9516 -47.8679 71.6576 -166.7223 -57.5776 -177.5787 62.3342 -178.0804 61.9185 -58.1686 62.4064 -57.5948 -177.6819 66.4206 -173.9046 -54.0825 -174.573 -54.8983 64.9238 -55.6729 64.0018 -176.1761 58.3612 -61.9815 178.115 -60.2415 179.4158 59.5123 -179.4171 60.2402 -59.6633 -16.9782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002 1 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 828 A 733 A 733 1161 828 75 75 1538.2405421593 43 43 43 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 1.320881 0.000000 2.136788 1.079373 0.000000 2.217766 1.347248 2.126859 0.000000 2.248194 2.178236 3.208986 1.365750 0.000000 3.307385 3.203234 4.185198 2.139495 1.077342 0.000000 1.372180 2.130403 3.182133 2.181629 1.367632 2.239061 0.000000 2.144339 3.159046 4.173225 3.236476 2.203935 2.759161 1.079055 0.000000 4.305535 3.236031 3.171281 2.790467 3.784119 4.169247 4.558250 5.535175 0.000000 4.412118 3.497409 3.347451 3.359366 4.256605 4.740194 4.794571 5.706002 1.017133 0.000000 4.301074 3.758201 3.955018 3.549534 3.994254 4.375244 4.411244 5.134820 2.040816 1.457545 0.000000 5.416447 4.471383 4.218568 4.296160 5.208381 5.607398 5.800687 6.702619 1.622575 1.013831 2.035212 0.000000 4.677718 4.407557 4.488075 4.589756 4.953894 5.476254 4.990354 5.560908 3.303774 2.431204 1.507938 2.793134 0.000000 5.201613 4.669887 4.941017 4.219669 4.512674 4.649350 5.094759 5.744905 2.535324 2.151152 1.099442 2.352088 2.132707 0.000000 3.465796 3.080401 3.548245 2.774396 2.983129 3.383646 3.383045 4.081040 2.283834 2.083447 1.092593 2.909261 2.131060 1.753534 0.000000 5.610408 5.210143 5.112286 5.406428 5.916772 6.422938 6.019356 6.634505 3.634723 2.652064 2.145974 2.616596 1.098543 2.526938 3.043923 0.000000 5.188693 5.206939 5.507310 5.291915 5.302319 5.683754 5.229669 5.554559 4.398581 3.661973 2.374675 4.019073 1.420420 2.548241 2.643462 2.081787 0.000000 4.052323 3.889987 3.872725 4.384246 4.812727 5.518822 4.612816 5.186021 3.533873 2.691327 2.142235 3.230649 1.097149 3.043170 2.445544 1.766015 2.084280 0.000000 5.649683 5.779304 6.009798 6.030515 6.043387 6.495229 5.803194 6.047353 5.180565 4.362844 3.210732 4.666567 1.946207 3.452832 3.502307 2.336354 0.962461 2.306941 0.000000 4.837018 3.684090 3.801695 2.684428 3.619699 3.665898 4.787897 5.779097 2.153758 3.170892 3.913392 3.586229 5.323524 4.131545 3.727928 5.755156 6.224827 5.515681 7.084563 0.000000 5.565669 4.284314 4.051701 3.607863 4.756588 4.948302 5.787450 6.833054 2.549231 3.450511 4.568844 3.618466 5.841559 4.859234 4.619669 6.071010 6.937568 5.962570 7.728863 1.370475 0.000000 6.807873 5.558599 5.375181 4.760369 5.770902 5.773914 6.906388 7.914993 4.000198 4.916105 5.967113 4.977805 7.298109 6.113245 5.984028 7.501712 8.338621 7.470837 9.163234 2.353593 1.523187 0.000000 6.044846 4.769891 4.432591 4.220450 5.378391 5.601728 6.345002 7.388032 2.340970 3.046082 4.281167 2.918075 5.462613 4.495513 4.593321 5.504353 6.622508 5.680383 7.377958 2.065726 1.107855 2.154702 0.000000 5.160235 3.845591 3.406210 3.471995 4.758656 5.154697 5.603843 6.676244 2.827873 3.605078 4.829138 3.890776 5.941033 5.336379 4.829543 6.189550 7.126052 5.860176 7.842166 2.058988 1.104841 2.156899 1.757382 0.000000 8.003328 6.707156 6.333618 6.080172 7.185982 7.258693 8.251435 9.288408 4.976224 5.754004 6.960961 5.608727 8.179452 7.105155 7.144167 8.210214 9.322208 8.340696 10.094147 3.731186 2.583840 1.518165 2.723066 2.927473 0.000000 7.272805 6.084067 6.045849 5.112054 5.948907 5.765843 7.190738 8.146249 4.247739 5.176466 6.054222 5.178953 7.465632 6.008746 6.074863 7.673671 8.385809 7.779874 9.258755 2.518046 2.150279 1.089987 2.587320 3.054210 2.093339 0.000000 6.724937 5.531174 5.401341 4.733821 5.677418 5.669592 6.789188 7.767589 4.604472 5.560719 6.557487 5.773252 7.891616 6.785242 6.414776 8.201906 8.902520 7.966724 9.728141 2.729121 2.163204 1.089751 3.055677 2.434400 2.097606 1.767076 0.000000 9.088260 7.830711 7.529070 7.115641 8.113917 8.069561 9.235261 10.234490 6.319408 7.155075 8.292357 7.041073 9.572230 8.378149 8.394650 9.644264 10.662345 9.746084 11.466559 4.787784 3.843223 2.438470 4.144585 4.176846 1.491150 2.670264 2.515800 0.000000 7.843815 6.538450 5.959000 6.197571 7.438105 7.711652 8.323863 9.388822 5.199849 5.858642 7.207028 5.751945 8.257119 7.548912 7.409858 8.249453 9.517137 8.243893 10.202273 4.294488 2.974866 2.474813 3.079302 2.758055 1.490705 3.379414 2.759428 2.429222 0.000000 8.667388 7.369631 6.983104 6.736628 7.826849 7.867796 8.907567 9.941667 5.038313 5.671161 6.851333 5.274936 8.008563 6.838381 7.235160 7.870347 9.133764 8.315603 9.886478 4.226717 3.142751 2.472858 2.746409 3.707623 1.492241 2.586164 3.372533 2.423704 2.438231 0.000000 9.369085 8.147224 7.970083 7.282308 8.155983 7.971579 9.365896 10.325271 6.473228 7.344313 8.354012 7.217248 9.708084 8.309548 8.435126 9.806062 10.700557 9.983515 11.548238 4.821571 4.108550 2.626967 4.406836 4.671116 2.106957 2.397887 2.771166 1.086206 3.369503 2.659674 0.000000 9.972815 8.691838 8.300876 8.056911 9.108971 9.105101 10.197463 11.214855 7.079684 7.843721 9.046788 7.631452 10.262832 9.130398 9.235017 10.241673 11.401888 10.433762 12.175070 5.728002 4.670053 3.386645 4.800860 4.926464 2.109610 3.632631 3.543002 1.086550 2.665857 2.622607 1.781876 0.000000 8.868489 7.654105 7.372676 6.973124 7.940737 7.918447 9.017406 9.994340 6.596698 7.476937 8.601808 7.497273 9.886637 8.779537 8.584335 10.051903 10.973863 9.967445 11.776966 4.910736 4.049103 2.667892 4.583712 4.192172 2.107457 3.076398 2.281088 1.086051 2.632544 3.366171 1.781402 1.782264 0.000000 7.285135 5.974049 5.303918 5.767312 7.071127 7.446849 7.869209 8.947070 4.503022 5.039379 6.445121 4.892857 7.386336 6.851827 6.733818 7.320433 8.694067 7.343510 9.330390 4.033622 2.672534 2.754767 2.526624 2.321027 2.113525 3.676096 3.236754 3.371871 1.085257 2.631539 4.193841 3.626804 3.649125 0.000000 8.870266 7.567129 6.932287 7.272811 8.522160 8.795201 9.391826 10.459032 6.156891 6.749447 8.127709 6.541548 9.120905 8.442785 8.400541 9.023829 10.408677 9.113852 11.065832 5.342700 4.012462 3.408135 3.975408 3.817866 2.105358 4.182029 3.682216 2.603698 1.086575 2.689350 3.612446 2.374517 2.899331 1.776611 0.000000 7.505072 6.243791 5.686352 5.944712 7.157061 7.460188 7.992139 9.036233 5.454635 6.172941 7.479359 6.235633 8.542145 7.910243 7.536697 8.652243 9.782402 8.428813 10.469750 4.347124 3.163695 2.646850 3.588863 2.710762 2.107973 3.655832 2.493628 2.689739 1.086414 3.376665 3.659026 3.076475 2.432043 1.782741 1.781547 0.000000 8.991256 7.734122 7.483777 6.942156 7.900934 7.797462 9.073664 10.066178 5.261543 5.939383 6.958704 5.537849 8.202580 6.787107 7.315401 8.098392 9.211339 8.624215 10.013708 4.294057 3.487519 2.675064 3.154914 4.278496 2.106612 2.321738 3.578826 2.640254 3.375445 1.086188 2.410818 2.953588 3.640206 3.632181 3.664802 4.191368 0.000000 8.106827 6.817304 6.381711 6.283844 7.417351 7.546729 8.422630 9.462875 4.277165 4.789649 6.010874 4.306250 7.078830 6.031312 6.497253 6.872835 8.241750 7.391359 8.955374 3.909807 2.814315 2.718049 2.082852 3.351084 2.117359 2.934115 3.731145 3.371410 2.671691 1.085103 3.650235 3.618924 4.196302 2.401859 3.059785 3.643268 1.780974 0.000000 9.585739 8.274333 7.803493 7.722105 8.852728 8.927092 9.898267 10.944783 5.986430 6.545498 7.776260 6.077507 8.852577 7.777784 8.216342 8.628447 10.018757 9.134941 10.731901 5.275796 4.119189 3.408350 3.687152 4.529878 2.105521 3.580327 4.175037 2.632732 2.652229 1.086511 3.002208 2.361965 3.613758 2.945358 2.442377 3.657266 1.782197 1.777875 0.000000 6.015718 5.082938 5.350171 4.022645 4.508225 4.234205 5.704423 6.530284 2.592859 3.298712 3.520717 3.376055 4.991790 3.121974 3.592660 5.302461 5.605689 5.596360 6.535155 2.178833 2.994963 3.646582 2.936275 3.952386 4.784243 3.177457 4.332351 5.771754 5.695577 4.645408 5.478553 6.624959 6.199358 5.393365 6.600973 6.049604 4.307410 4.235704 5.702614 0.000000 5.625373 4.895464 5.389331 3.728838 3.860541 3.398580 5.075025 5.779665 3.025835 3.674014 3.489244 3.983129 4.953496 3.053030 3.264269 5.464716 5.322897 5.554646 6.282646 2.605701 3.755688 4.426645 3.904487 4.596031 5.719333 3.955958 4.909501 6.616527 6.604290 5.736085 6.278275 7.541534 6.920117 6.324488 7.564453 6.822712 5.373791 5.369786 6.807790 1.171497 0.000000 6.815876 5.775792 5.848473 4.851795 5.522432 5.345968 6.669435 7.547040 2.868379 3.462743 3.959270 3.205947 5.317478 3.531615 4.304898 5.393755 6.066201 5.958525 6.942913 2.662765 2.940833 3.454522 2.521164 3.959200 4.270548 2.963249 4.355668 5.316354 5.226020 3.812910 5.039310 6.038233 5.920932 4.901520 6.014199 5.772372 3.447067 3.338659 4.812705 1.172879 2.314051 0.000000 3.225968 2.149895 2.553641 1.051440 2.158658 2.554126 3.200889 4.229491 2.236470 3.053133 3.517016 3.850808 4.763394 4.044888 2.965124 5.436628 5.583642 4.717515 6.386319 1.637989 2.611660 3.745977 3.279819 2.650761 5.090223 4.072771 3.808962 6.135341 5.328492 5.721368 6.272938 7.080272 6.063522 4.948574 6.408939 5.156905 5.898033 5.311754 6.724887 3.214374 3.133284 3.963906 0.000000 C11H24N4O4 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;21;22;28;29;30;40;1;4;10;25;17;20;41;42;3;6;8;9;12;14;15;16;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4139,-2.6667,-.7738;-2.2018,-2.1649,-.9284;-1.6996,-2.0187,-1.8725;-1.629,-1.8332,.245;-2.5335,-2.1306,1.2242;-2.3225,-1.9524,2.2655;-3.6255,-2.6455,.5818;-4.5467,-3.0028,1.0156;-.7256,.6882,-.538;-1.3648,1.2255,-1.1188;-2.5758,1.5324,-.3679;-.8798,2.086,-1.3475;-3.6704,1.9735,-1.3066;-2.4372,2.3054,.4015;-2.8998,.6315,.1586;-3.3263,2.8277,-1.9055;-4.8081,2.3254,-.5323;-3.9045,1.1621,-2.007;-5.5171,2.5643,-1.1378;.6278,-.4498,.6916;1.603,-.3118,-.2613;2.9582,-.5687,.3847;1.6084,.697,-.7192;1.4624,-1.0113,-1.1049;4.1772,-.1558,-.4206;3.0269,-.0183,1.3229;3.0871,-1.6293,.5994;5.3917,-.6752,.2711;4.1172,-.727,-1.7962;4.2714,1.3315,-.4985;5.4099,-.2817,1.2834;6.2729,-.3484,-.2742;5.3436,-1.76,.2916;3.289,-.2775,-2.3346;5.0511,-.5025,-2.3044;3.9807,-1.8022,-1.7222;4.3244,1.7277,.5114;3.3977,1.7228,-1.0095;5.1702,1.5905,-1.0513;.2182,1.3985,1.7702;-.6236,.9839,2.4716;.9836,2.1269,1.261;-.7054,-1.3499,.3825; 0.4652572 0.1691937 0.1492811 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= 813 813 813 813 813 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -953.761482214817 -953.761482214724 0.000000000093 -953.761482214824 -0.000000000101 -953.761482215 3 9.498995720391e+02 -5.306966817064e+03 1.865060611639e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13116 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= 740000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.94D-14 1.00D-09 XBig12= 1.73D+02 5.58D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.94D-14 1.00D-09 XBig12= 5.70D+01 2.15D+00. 129 vectors produced by pass 2 Test12= 4.94D-14 1.00D-09 XBig12= 6.85D-01 8.34D-02. 129 vectors produced by pass 3 Test12= 4.94D-14 1.00D-09 XBig12= 6.15D-03 8.65D-03. 129 vectors produced by pass 4 Test12= 4.94D-14 1.00D-09 XBig12= 3.28D-05 4.30D-04. 128 vectors produced by pass 5 Test12= 4.94D-14 1.00D-09 XBig12= 1.29D-07 5.05D-05. 56 vectors produced by pass 6 Test12= 4.94D-14 1.00D-09 XBig12= 2.55D-10 7.68D-07. 3 vectors produced by pass 7 Test12= 4.94D-14 1.00D-09 XBig12= 4.27D-13 4.23D-08. 3 vectors produced by pass 8 Test12= 4.94D-14 1.00D-09 XBig12= 8.67D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 835 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.381 14.448 223.183 -16.231 4.358 249.298 298.904 27.824 254.534 -22.455 2.234 295.124 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT42000.400S 2025-06-17T02:39:00.000 -18.99849 -18.99627 -18.95985 -18.88800 -14.30150 -14.19514 -14.14559 -14.14247 -10.19510 -10.09110 -10.09096 -10.09006 -10.08624 -10.08051 -10.08019 -10.07574 -10.05741 -10.05598 -10.04576 -1.08564 -1.04040 -0.98927 -0.98010 -0.96090 -0.91214 -0.83957 -0.81835 -0.71317 -0.70621 -0.70494 -0.68879 -0.67828 -0.60921 -0.55750 -0.55379 -0.54683 -0.53692 -0.50532 -0.50002 -0.48631 -0.48341 -0.47511 -0.46948 -0.45240 -0.44806 -0.44463 -0.44070 -0.41915 -0.40739 -0.39949 -0.39146 -0.38717 -0.38220 -0.37914 -0.37858 -0.36720 -0.36326 -0.36266 -0.36119 -0.35942 -0.35579 -0.34741 -0.32831 -0.32757 -0.31778 -0.30515 -0.29700 -0.29469 -0.24995 -0.24066 -0.23483 -0.21076 -0.19994 -0.19262 -0.19038 0.01251 0.02274 0.02819 0.03552 0.03837 0.04765 0.05708 0.06324 0.06889 0.07204 0.07390 0.07682 0.08652 0.09089 0.09387 0.09604 0.10347 0.10910 0.11422 0.11715 0.12209 0.12378 0.13188 0.13627 0.13837 0.14261 0.14433 0.15112 0.15208 0.15720 0.15996 0.17228 0.17445 0.18523 0.18933 0.19176 0.20320 0.20602 0.21214 0.21488 0.22243 0.22803 0.23937 0.24286 0.24524 0.24817 0.25183 0.25868 0.26277 0.26701 0.27537 0.27884 0.28149 0.28774 0.29283 0.30435 0.30629 0.31064 0.31719 0.31980 0.32281 0.32944 0.33777 0.34177 0.34461 0.35151 0.35666 0.35851 0.36200 0.36861 0.37161 0.37578 0.38848 0.39552 0.39648 0.39893 0.40111 0.40398 0.41320 0.41558 0.41672 0.41953 0.42405 0.42731 0.42854 0.43034 0.43543 0.43742 0.43857 0.44081 0.44705 0.44834 0.45174 0.45755 0.46230 0.46898 0.47441 0.47562 0.48084 0.48371 0.48824 0.49979 0.50308 0.50981 0.51238 0.51468 0.51878 0.52503 0.54100 0.54473 0.54612 0.55528 0.56603 0.56967 0.58522 0.59191 0.59522 0.60437 0.61620 0.62257 0.62526 0.62662 0.64214 0.65215 0.65815 0.66682 0.67469 0.67825 0.68266 0.69020 0.69717 0.69940 0.70773 0.71604 0.72119 0.73668 0.74695 0.75138 0.76353 0.76596 0.78174 0.78732 0.79799 0.80152 0.81634 0.83487 0.83770 0.84122 0.84544 0.85083 0.85557 0.86734 0.86997 0.87656 0.88760 0.89353 0.89553 0.90605 0.91299 0.91685 0.92988 0.94616 0.96223 0.96817 0.97014 0.98500 0.99192 0.99661 1.00042 1.00859 1.01764 1.02434 1.03787 1.04114 1.06222 1.07128 1.07727 1.08304 1.09880 1.10465 1.11298 1.13141 1.13703 1.14261 1.14991 1.16575 1.17425 1.17614 1.18896 1.19611 1.22061 1.22896 1.23463 1.24450 1.25146 1.26445 1.28664 1.31318 1.32981 1.33668 1.34403 1.36068 1.36664 1.37744 1.38769 1.39580 1.39989 1.40294 1.41888 1.42205 1.42621 1.43344 1.44388 1.45704 1.46421 1.47492 1.48472 1.48904 1.49164 1.49892 1.50223 1.51025 1.51436 1.52013 1.52313 1.52851 1.53605 1.54119 1.55417 1.56014 1.56684 1.56890 1.57410 1.58413 1.58713 1.58970 1.59565 1.59795 1.59916 1.61282 1.61849 1.62340 1.63275 1.63489 1.64495 1.64797 1.65374 1.66031 1.67542 1.67862 1.68452 1.70497 1.72626 1.73105 1.74311 1.74823 1.75838 1.76874 1.77584 1.78889 1.79880 1.80437 1.81591 1.82039 1.83287 1.84185 1.85318 1.86261 1.86542 1.88467 1.90035 1.90720 1.90963 1.91156 1.94138 1.94770 1.95597 1.96453 1.96887 1.97134 1.98373 1.99022 1.99912 2.00216 2.01536 2.02038 2.03584 2.05008 2.06584 2.07832 2.08352 2.09290 2.09926 2.10311 2.11750 2.12531 2.13015 2.15266 2.15874 2.16250 2.18456 2.19618 2.20778 2.21814 2.22779 2.25225 2.25423 2.25596 2.27286 2.27763 2.27908 2.28950 2.29072 2.29444 2.30651 2.31290 2.32673 2.33558 2.33826 2.34971 2.36110 2.36575 2.38145 2.38289 2.39343 2.40236 2.41081 2.42280 2.42969 2.43597 2.43843 2.44529 2.45134 2.46755 2.47380 2.48469 2.49281 2.49723 2.51459 2.52203 2.53549 2.53697 2.55121 2.56207 2.57098 2.57766 2.59304 2.59612 2.60597 2.60761 2.61333 2.62116 2.63368 2.63907 2.64764 2.65659 2.66564 2.67268 2.67787 2.68171 2.69684 2.70887 2.71316 2.72242 2.74136 2.74920 2.75366 2.76357 2.77715 2.77860 2.79647 2.79832 2.80385 2.81543 2.82434 2.82926 2.83528 2.85270 2.85468 2.86248 2.87247 2.87596 2.87863 2.88106 2.89443 2.90955 2.91298 2.91657 2.92774 2.93309 2.93962 2.94670 2.95028 2.96170 2.97023 2.97459 2.97554 2.98351 2.98956 2.99693 3.01476 3.02573 3.02693 3.03477 3.04850 3.05458 3.06752 3.07837 3.09660 3.10708 3.11013 3.12602 3.13080 3.13386 3.14088 3.14678 3.15591 3.16065 3.17018 3.17706 3.18470 3.19580 3.20465 3.21680 3.22101 3.22902 3.24908 3.26341 3.27274 3.28001 3.28500 3.29118 3.30634 3.31015 3.32634 3.33582 3.34756 3.35820 3.36166 3.36837 3.37147 3.37567 3.38959 3.39077 3.40256 3.40722 3.40929 3.42333 3.42652 3.43419 3.44962 3.45532 3.45973 3.46871 3.47996 3.48371 3.49410 3.49894 3.50537 3.51142 3.52654 3.53491 3.54175 3.55369 3.56446 3.56931 3.57616 3.59543 3.59702 3.60390 3.60606 3.61105 3.61738 3.62478 3.64248 3.66063 3.66267 3.68714 3.69277 3.71489 3.72775 3.72918 3.73416 3.75894 3.77567 3.79335 3.80563 3.83152 3.84175 3.84897 3.85670 3.87566 3.89331 3.89607 3.90513 3.91369 3.94285 3.95492 3.96579 3.97797 3.99175 4.00445 4.01553 4.04208 4.04820 4.08559 4.09934 4.12111 4.13877 4.14033 4.16525 4.18453 4.18630 4.21617 4.22194 4.23714 4.25343 4.26762 4.27383 4.30898 4.34000 4.34945 4.35649 4.35928 4.36514 4.37723 4.40025 4.41670 4.43841 4.47800 4.51794 4.53732 4.54522 4.54773 4.59376 4.60191 4.61790 4.64485 4.68786 4.71339 4.74801 4.78650 4.81324 4.82549 4.83866 4.86049 4.86528 4.89900 4.90741 4.93558 4.93953 4.97866 5.02230 5.04225 5.05579 5.08410 5.18645 5.19839 5.20639 5.22845 5.24504 5.24582 5.25117 5.25977 5.29123 5.30146 5.30274 5.31365 5.33489 5.33801 5.34157 5.35645 5.37091 5.39255 5.39754 5.40025 5.41120 5.41395 5.42116 5.42923 5.43383 5.43763 5.44624 5.45521 5.50532 5.50682 5.52333 5.53776 5.56803 5.59954 5.61294 5.66642 5.69043 5.70676 5.71515 5.74512 5.78108 5.78618 5.85178 5.85696 5.87920 5.89631 5.90347 5.94291 5.96178 6.04755 6.06049 6.07800 6.12463 6.13467 6.17178 6.19749 6.25677 6.30728 6.38832 6.40718 6.45873 6.48974 6.49911 6.56859 6.58163 6.62388 6.70765 6.74936 6.79575 6.83820 6.87016 6.90119 6.95867 7.08323 7.11967 7.15694 7.19113 7.20949 7.28559 7.31228 7.36871 7.61023 7.74321 22.49365 22.49720 22.53541 22.54056 22.54606 22.61311 22.63308 22.77397 22.94187 22.97745 24.03046 32.23309 32.39208 32.62146 32.71107 43.97219 44.15486 44.20906 44.30777 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 N C H N C H C H H N C H C H H H O H H O C C H H N H H C C C H H H H H H H H H C O O H -0.713776 0.333315 0.130521 -0.396023 -0.050016 0.123837 0.065222 0.104696 0.129615 -0.574024 0.157273 0.199188 0.158803 0.035640 0.053644 0.027345 -0.638879 0.031716 0.369959 -0.841139 0.117806 -0.051802 0.049230 0.049130 0.112070 0.111084 0.109853 -0.137239 -0.171680 -0.175034 0.124695 0.119100 0.123830 0.132400 0.123337 0.130294 0.125822 0.133187 0.123336 0.815788 -0.483218 -0.490323 0.301415 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 10 11 13 17 20 21 22 25 28 29 30 40 41 42 N C N C C N C C O O C C N C C C C O O -0.713776 0.463836 -0.094608 0.073821 0.169918 -0.245220 0.246557 0.217864 -0.268921 -0.841139 0.216166 0.169136 0.112070 0.230387 0.214351 0.207311 0.815788 -0.483218 -0.490323 0.00000 9.35230684e+00 1.14145786e+00 -1.86005598e+00 2.63380501e+02 1.44481319e+01 2.23182764e+02 -1.62309970e+01 4.35809961e+00 2.49298056e+02 -101.1691 -6.6669 -0.0006 0.0002 0.0007 4.9844 9.6560 22.2399 25.7585 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -101.1666 21.8499 25.0412 26.5369 34.8603 46.0200 49.1337 51.0677 56.9619 64.8302 77.9856 91.2145 95.8690 102.8969 112.6159 131.5645 158.7894 168.0194 194.6948 236.9460 260.1829 279.8343 286.2326 291.4772 299.4502 324.1896 364.8686 376.2139 381.2118 406.6013 450.1756 457.8107 494.2133 539.4447 540.8754 642.3270 674.6367 684.2138 754.5626 762.9285 804.4183 811.4597 833.1916 854.3137 899.9915 907.8616 914.5975 918.2063 958.7458 976.5400 994.6252 1014.6514 1057.8902 1060.1233 1076.9516 1080.8778 1088.4130 1091.1393 1116.2794 1121.2818 1127.3483 1155.6366 1169.8842 1182.6591 1207.0464 1212.9736 1228.2899 1239.3513 1255.1523 1284.9623 1286.3368 1304.9097 1317.1791 1326.9961 1338.5521 1352.4636 1355.9504 1368.3658 1398.7454 1428.1994 1437.5256 1439.7545 1459.8559 1464.7346 1468.1827 1468.7021 1468.9182 1479.6824 1486.6036 1487.3441 1491.2900 1495.2611 1497.4466 1504.8908 1516.3261 1523.3618 1595.7645 1656.8690 2282.7996 2824.0117 2901.2835 2932.5891 2981.1250 2987.2890 3036.5874 3082.4555 3083.9843 3084.2548 3085.6754 3088.8763 3154.9580 3198.7652 3199.2881 3202.1383 3203.2483 3207.3780 3207.6141 3234.2571 3240.0111 3267.8092 3434.9236 3537.8923 3815.4758 8.9606 6.4451 4.7055 5.7334 4.2555 3.5720 3.9501 5.3393 5.3405 7.3905 3.6731 4.0095 3.3517 4.3464 4.7633 3.6793 2.7266 2.7367 4.5073 1.1352 2.6628 1.1149 1.7356 1.4426 2.2393 1.1914 2.2523 1.3145 2.5147 4.0970 2.2230 2.7999 4.6158 3.0913 11.2598 3.4180 12.2274 3.7406 1.2333 2.4103 1.1039 1.4753 1.3747 1.3696 3.1460 1.2859 5.8523 3.7889 2.5843 2.6450 2.0766 1.0882 5.1803 2.7567 1.2014 1.4922 2.4223 1.3299 1.4246 1.5086 3.1637 1.8492 1.5120 6.3962 1.2610 1.5386 1.4136 1.1666 1.7974 1.9267 1.9727 1.2031 1.5753 5.0489 1.1681 1.2371 3.4906 1.3366 1.3283 1.2248 1.1706 1.1509 1.1194 1.0415 1.0407 1.6018 1.0384 1.1216 1.8521 1.3662 1.0622 1.0834 1.0669 1.0879 3.0867 1.0891 1.7343 1.0863 12.8545 1.1094 1.0638 1.0956 1.0691 1.0585 1.1030 1.0422 1.0433 1.0946 1.0350 1.0341 1.1083 1.1081 1.1083 1.1078 1.1080 1.1082 1.1082 1.0914 1.0965 1.1048 1.0560 1.0878 1.0665 0.0540 0.0018 0.0017 0.0024 0.0030 0.0045 0.0056 0.0082 0.0102 0.0183 0.0132 0.0197 0.0181 0.0271 0.0356 0.0375 0.0405 0.0455 0.1007 0.0376 0.1062 0.0514 0.0838 0.0722 0.1183 0.0738 0.1767 0.1096 0.2153 0.3991 0.2654 0.3457 0.6642 0.5300 1.9408 0.8309 3.2789 1.0317 0.4137 0.8266 0.4209 0.5723 0.5623 0.5890 1.5014 0.6244 2.8843 1.8821 1.3996 1.4861 1.2104 0.6601 3.4157 1.8254 0.8210 1.0271 1.6907 0.9329 1.0459 1.1175 2.3690 1.4551 1.2192 5.2710 1.0824 1.3337 1.2566 1.0558 1.6684 1.8744 1.9232 1.2070 1.6103 5.2382 1.2331 1.3333 3.7813 1.4745 1.5312 1.4720 1.4253 1.4057 1.4056 1.3165 1.3217 2.0358 1.3202 1.4468 2.4116 1.7807 1.3918 1.4271 1.4096 1.4516 4.1815 1.4891 2.6021 1.7571 39.4676 5.2129 5.2760 5.5513 5.5977 5.5653 5.9925 5.8341 5.8464 6.1350 5.8062 5.8132 6.5000 6.6800 6.6835 6.6927 6.6985 6.7167 6.7181 6.7267 6.7817 6.9509 7.3411 8.0219 9.1473 255.7069 2.8570 5.6609 4.0506 3.1349 0.2568 3.3059 6.8346 0.0484 0.1615 6.5969 15.0720 3.1134 24.6776 11.9508 1.3080 46.1728 30.2859 28.9928 10.2732 25.6860 173.7617 51.7575 24.5477 4.9645 20.1534 0.0627 90.1530 6.8155 51.5190 1.2074 8.7421 7.9666 24.7530 297.7653 10.7719 58.3294 32.3753 74.3138 10.0202 14.4320 2.4182 60.3101 0.4242 115.7846 180.7827 11.6921 38.5280 31.1995 31.5541 10.2325 91.1272 228.3268 8.8036 0.2611 66.8501 2.1853 1.7671 29.2582 24.2506 252.2823 66.4445 1.8728 6.5104 7.7018 4.6269 0.3558 54.9617 0.3039 6.4681 12.2186 8.6631 17.3738 100.9093 4.6701 1.4099 18.9931 15.0504 7.3090 12.3623 4.8096 3.8532 2.0261 3.1943 1.5611 3.8553 1.6535 1.5095 1.9447 48.8270 44.1283 1.0386 65.0629 10.3157 31.0274 5.2994 19.3092 38.2076 1128.8478 3121.1611 232.4349 247.7009 97.3038 120.8580 78.7000 7.1765 28.7472 59.5718 13.9703 4.1820 16.8227 3.3479 4.8986 3.2012 4.4720 2.1839 3.9169 10.5273 1.1529 3.8127 200.2178 57.9350 74.0629 -0.05 0.02 0.00 -0.03 -0.03 -0.03 -0.06 -0.05 -0.05 0.03 -0.05 -0.06 0.05 -0.02 -0.03 0.10 -0.03 -0.04 0.01 0.02 0.01 0.01 0.06 0.04 0.02 -0.07 0.15 0.06 -0.04 0.12 0.02 -0.03 0.05 0.08 -0.04 0.15 0.06 -0.02 0.01 -0.02 -0.03 0.06 -0.01 -0.02 0.04 0.08 -0.02 0.02 0.03 -0.01 -0.03 0.08 -0.02 0.00 0.05 -0.02 -0.05 0.01 -0.29 -0.19 -0.00 -0.17 -0.14 -0.00 -0.06 -0.08 -0.04 -0.15 -0.13 0.16 -0.15 -0.20 0.02 -0.02 -0.03 -0.08 -0.04 -0.09 0.05 -0.05 -0.05 0.01 0.02 0.01 0.09 -0.01 -0.04 -0.03 -0.01 -0.02 -0.04 0.01 0.01 0.02 0.05 0.04 0.05 0.02 -0.01 0.10 -0.02 -0.07 0.10 0.01 0.00 0.10 -0.01 -0.05 -0.08 -0.02 -0.02 -0.03 -0.05 -0.05 -0.02 0.02 0.01 -0.16 0.47 0.29 -0.11 0.16 0.10 -0.04 0.14 0.09 0.10 -0.08 -0.11 0.08 -0.27 0.04 0.04 -0.19 0.03 0.04 -0.20 0.02 0.01 -0.08 0.01 0.03 -0.10 0.02 0.01 -0.03 0.01 0.07 -0.21 0.04 0.09 -0.26 0.06 -0.04 -0.04 -0.04 -0.03 -0.03 -0.04 0.00 0.06 -0.02 0.01 -0.06 -0.07 0.06 0.24 0.00 0.09 -0.01 0.03 -0.09 0.05 -0.09 0.17 0.23 0.04 0.11 0.36 0.02 -0.05 0.31 -0.04 0.12 0.44 0.03 -0.04 0.00 -0.03 -0.03 0.00 -0.02 -0.04 0.02 -0.01 -0.03 0.00 -0.03 -0.02 0.00 -0.02 -0.03 0.02 0.00 -0.05 0.02 -0.01 -0.03 0.02 0.00 -0.04 0.03 0.02 -0.01 0.00 0.01 -0.04 0.02 -0.01 -0.05 0.04 0.02 -0.03 0.03 0.03 -0.03 0.03 0.03 -0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.00 0.00 0.02 -0.06 0.03 -0.01 -0.03 0.01 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6.903427 15.895728 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 23.7712 2.9013 -4.7278 24.4098 -53.7548 -126.1043 -116.4317 -20.7077 -8.7807 -11.4890 45.0088 -27.3407 -17.6681 -20.7077 -8.7807 -11.4890 463.7891 67.6494 -8.9223 64.2689 62.8042 -52.2611 32.1863 9.9592 -6.6787 50.8103 -4847.4111 -2156.8465 -997.3742 -477.4619 -27.9191 -269.0380 -90.0481 -24.1596 -13.6413 -1498.0819 -1163.2260 -487.0402 -238.6456 -19.7113 -67.7446 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