Gaussian 16 GINC-HAMILTON31 APULGAR Optimization Empenthrin_EZ CONF57 water EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 596 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C18H26O2)] C1[X(C18H26O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 248.19139999999987 0 1 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0767,-1.186,-.3258;-.3564,-.0129,1.4424;1.7128,1.0119,-.6938;2.3798,.0232,.2134;1.073,-.3471,-.4493;1.1139,2.2598,-.0927;2.276,1.23,-2.0762;3.6051,-.7072,-.1873;-.1608,-.4758,.3422;4.8204,-.5476,.3446;5.1408,.4272,1.4351;5.9858,-1.3538,-.1435;-2.3955,-1.3032,.2457;-3.2196,-.0844,-.0995;-2.9634,-2.5282,-.3078;-3.5206,.1144,-1.5534;-3.6007,.7224,.8922;-4.3703,1.9975,.7781;-3.4648,-3.5267,-.7465;-3.4701,3.2085,1.0146;2.2985,.2658,1.2685;1.141,-1.0336,-1.2865;1.8308,3.079,-.1721;.2111,2.5623,-.6278;.863,2.1533,.9602;2.6375,.3099,-2.5336;1.5178,1.6532,-2.7375;3.1107,1.933,-2.0381;3.4932,-1.4294,-.9911;5.5861,-.0823,2.2931;5.8837,1.1507,1.0893;4.2767,.9873,1.7878;5.7024,-2.051,-.9317;6.7753,-.7057,-.533;6.4333,-1.9287,.6713;-2.3247,-1.4145,1.331;-4.2092,-.6487,-1.9232;-3.9682,1.0848,-1.7546;-2.616,.0418,-2.1596;-3.2991,.4599,1.903;-5.1659,1.9943,1.5277;-4.8604,2.0873,-.1916;-3.9065,-4.4183,-1.1326;-2.6877,3.2689,.2566;-4.0444,4.1347,.9779;-2.9836,3.1583,1.9897; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500926/Gau-887487.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500926/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=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 Optimization Empenthrin_EZ CONF57 water 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 20 20 20 9 13 9 4 5 6 7 5 8 21 9 22 23 24 25 26 27 28 10 29 11 12 30 31 32 33 34 35 14 15 36 16 17 19 37 38 39 18 40 20 41 42 43 44 45 46 1.3377 1.4421 1.2095 1.4985 1.5218 1.5091 1.5085 1.5113 1.4817 1.0857 1.4715 1.0847 1.0916 1.0922 1.0876 1.0893 1.0914 1.092 1.3361 1.0864 1.4974 1.4988 1.0928 1.0931 1.0884 1.0898 1.0931 1.093 1.5112 1.4592 1.0933 1.4979 1.334 1.2004 1.0924 1.0874 1.0913 1.4937 1.0871 1.5273 1.0932 1.0902 1.0673 1.0911 1.0904 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 23 23 24 3 3 3 26 26 27 4 4 10 1 1 2 8 8 11 10 10 10 30 30 31 10 10 10 33 33 34 1 1 1 14 14 15 13 13 16 14 14 14 37 37 38 14 14 18 17 17 17 20 20 41 18 18 18 44 44 45 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 6 7 6 7 7 8 21 8 21 21 9 22 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 29 2 5 5 11 12 12 30 31 32 31 32 32 33 34 35 34 35 35 14 15 36 15 36 36 16 17 17 37 38 39 38 39 39 18 40 40 20 41 42 41 42 42 44 45 46 45 46 46 118.1268 118.7544 118.9465 120.5074 115.6748 113.1823 121.9804 114.0585 118.4022 114.597 115.7736 121.1284 114.5059 120.6991 116.0602 114.3526 109.33 111.2161 113.3452 107.4191 107.1851 108.1022 112.744 110.6078 110.2698 107.6788 107.7423 107.6067 125.8485 116.2703 117.8798 123.1348 110.6047 126.2598 124.2127 120.8895 114.895 110.8171 110.241 113.6492 106.2579 108.0025 107.5482 112.1724 111.0189 111.0107 108.0194 108.0088 106.3693 110.0331 105.8888 110.0245 112.2218 110.1356 108.4396 115.9985 118.2747 125.7217 111.2539 112.3778 111.3293 107.5373 106.736 107.3257 127.3484 117.7719 114.844 111.1868 108.6644 111.7044 108.9732 109.7224 106.4364 111.0338 110.9706 111.39 107.9036 107.6812 107.699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 A82 A83 13 15 13 15 15 19 15 19 19 43 19 43 37 37 37 37 -1 -1 -2 -2 179.4201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3688 181.8077 179.9486 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 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 21 21 3 3 5 5 21 21 3 3 4 4 22 22 4 4 29 29 8 8 8 12 12 12 8 8 8 11 11 11 1 1 15 15 36 36 13 13 13 17 17 17 13 13 16 16 14 14 14 40 40 40 17 17 17 41 41 41 42 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 5 14 15 36 8 21 8 21 9 22 9 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 10 29 10 29 10 29 1 2 1 2 1 2 11 12 11 12 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 37 38 39 37 38 39 18 40 18 40 20 41 42 20 41 42 44 45 46 44 45 46 44 45 46 5.5717 -174.1317 82.9154 -155.596 -38.6101 -142.3475 4.8082 2.4007 149.5565 1.7877 145.3687 -140.4183 3.1627 96.0824 -145.4619 -23.4179 166.3396 -75.2046 46.8394 -50.5899 67.8659 -170.0901 37.7687 158.3947 -82.6997 -30.6838 89.9422 -151.1523 -175.6287 -55.0028 63.9028 136.9702 -8.5358 -5.3266 -150.8327 111.9412 -67.6191 -176.5608 3.8789 -34.695 145.7447 128.5868 -51.1052 -161.0982 19.2099 -15.0455 165.2626 -0.9474 179.6938 178.6065 -0.7523 123.5967 -119.0533 1.7632 -57.0099 60.3402 -178.8434 -0.8679 120.0923 -121.8087 179.7166 -59.3232 58.7759 64.6268 -114.6011 -53.0023 127.7699 -173.914 6.8582 68.9219 -170.4283 -49.9972 -111.9157 8.7341 129.1652 177.6015 -0.1006 -1.5436 -179.2458 -106.2172 133.8501 16.7273 71.5423 -48.3904 -165.5132 62.7179 -177.2748 -57.2885 -177.5329 -57.5256 62.4607 -61.3586 58.6487 178.635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 616 A 596 A 928 616 1544.7809873886 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 596 RedAO= T EigKep= 1.40D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.27D-07 NBFU= 595 Berny optimization. local minimum Step number 46 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00116 0.00154 0.00192 0.00217 0.00406 0.00587 0.00643 0.00744 0.00899 0.01340 0.01422 0.01512 0.01791 0.01921 0.02067 0.02106 0.02394 0.02669 0.02877 0.03016 0.03230 0.03337 0.03636 0.04165 0.04393 0.04640 0.05202 0.05536 0.05561 0.05567 0.05586 0.05602 0.05892 0.05903 0.06761 0.06926 0.07032 0.07073 0.07200 0.07352 0.07364 0.07477 0.08176 0.08878 0.09143 0.09764 0.10293 0.12079 0.12396 0.12725 0.14579 0.15585 0.15861 0.15911 0.15941 0.15966 0.15986 0.15988 0.15998 0.16000 0.16004 0.16007 0.16010 0.16018 0.16021 0.16048 0.16107 0.16132 0.16249 0.16258 0.16414 0.17290 0.19072 0.19681 0.21043 0.22291 0.22345 0.23170 0.24171 0.24858 0.24938 0.25092 0.26188 0.27029 0.27625 0.29016 0.30011 0.30501 0.31309 0.31605 0.31912 0.32130 0.32623 0.33037 0.33451 0.33845 0.34365 0.34433 0.34454 0.34464 0.34485 0.34517 0.34571 0.34607 0.34622 0.34635 0.34674 0.34698 0.34749 0.34765 0.34822 0.34877 0.34905 0.34955 0.35096 0.35166 0.35223 0.35279 0.35377 0.35485 0.35834 0.36410 0.37624 0.37857 0.39037 0.47428 0.53939 0.61389 0.65470 0.89597 1.09245 -1.67358132e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.56566 2.78349 2.30125 2.86333 2.90723 2.86695 2.86481 2.87956 2.79884 2.04821 2.78324 2.04696 2.06823 2.06936 2.05972 2.06108 2.06819 2.06932 2.53745 2.05446 2.84666 2.84953 2.07189 2.07184 2.05980 2.06445 2.07229 2.07241 2.87343 2.75958 2.06210 2.84307 2.52873 2.27265 2.06901 2.05826 2.06893 2.83762 2.05713 2.90876 2.07002 2.06411 2.01597 2.06717 2.06708 2.06780 2.03680 2.06290 2.09987 2.08356 2.02414 1.97610 2.14628 1.97501 2.08306 1.97225 2.02463 2.07263 2.00284 2.10099 2.05859 1.99890 1.91075 1.92891 1.96432 1.88365 1.88548 1.88850 1.96714 1.91879 1.92034 1.88495 1.88834 1.88190 2.21328 2.01782 2.05209 2.14407 1.93132 2.20704 2.18162 2.10855 1.99302 1.92311 1.92110 1.98531 1.85705 1.88757 1.88479 1.95748 1.93165 1.93099 1.89156 1.89097 1.85777 1.90590 1.84995 1.89214 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-0.00029 -0.00029 -0.00027 -0.00026 -0.00027 -0.00030 -0.00029 -0.00030 -0.00024 -0.00024 -0.00024 -0.00027 -0.00028 -0.00027 -0.00025 -0.00026 -0.00025 -0.00013 -0.00010 -0.00007 -0.00004 0.00010 0.00009 0.00011 0.00010 0.00003 0.00002 0.00016 0.00014 0.00016 0.00014 0.00011 0.00009 0.00002 -0.00002 0.00003 -0.00001 -0.00058 -0.00059 -0.00058 -0.00054 -0.00055 -0.00055 -0.00022 -0.00022 -0.00023 -0.00025 -0.00026 -0.00026 -0.00006 -0.00002 -0.00008 -0.00004 -0.00003 0.00001 -0.00049 -0.00050 -0.00049 -0.00053 -0.00055 -0.00053 -0.00009 -0.00008 -0.00005 -0.00003 0.00031 0.00031 0.00028 0.00030 0.00030 0.00027 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 2.56567 2.78342 2.30124 2.86329 2.90723 2.86695 2.86482 2.87962 2.79883 2.04820 2.78321 2.04696 2.06823 2.06935 2.05973 2.06108 2.06819 2.06932 2.53745 2.05446 2.84666 2.84952 2.07189 2.07184 2.05980 2.06445 2.07229 2.07241 2.87344 2.75958 2.06210 2.84306 2.52874 2.27264 2.06901 2.05826 2.06893 2.83762 2.05713 2.90878 2.07001 2.06412 2.01597 2.06716 2.06708 2.06780 2.03684 2.06287 2.09989 2.08356 2.02413 1.97610 2.14632 1.97499 2.08306 1.97220 2.02464 2.07271 2.00279 2.10101 2.05854 1.99891 1.91075 1.92891 1.96431 1.88366 1.88548 1.88850 1.96714 1.91879 1.92035 1.88495 1.88834 1.88190 2.21327 2.01782 2.05210 2.14406 1.93132 2.20706 2.18161 2.10855 1.99302 1.92312 1.92109 1.98532 1.85704 1.88757 1.88479 1.95749 1.93165 1.93100 1.89155 1.89097 1.85777 1.90589 1.84997 1.89218 1.97963 1.92522 1.90778 2.01696 2.06568 2.19898 1.93806 1.95793 1.92391 1.88994 1.86760 1.88321 2.21988 2.05362 2.00780 1.93805 1.90074 1.94368 1.90315 1.91039 1.86602 1.93091 1.93467 1.93808 1.89118 1.88149 1.88568 3.13303 3.14368 3.17545 3.13940 0.20986 -2.89255 1.31696 -2.82769 -0.78120 -2.49073 0.08839 0.06219 2.64130 0.04754 2.50424 -2.41411 0.04259 1.60245 -2.60821 -0.49463 2.81365 -1.39701 0.71657 -0.99042 1.08211 -3.08750 0.64189 2.74572 -1.46736 -0.55844 1.54539 -2.66769 -3.06128 -0.95746 1.11265 2.42347 -0.17429 -0.05019 -2.64795 2.40176 -0.74092 -2.61723 0.52327 -0.16281 2.97770 1.98582 -1.11486 -3.08752 0.09499 -0.47233 2.71018 -0.00476 3.13736 3.13794 -0.00312 2.11800 -2.12244 -0.00477 -1.02409 1.01865 3.13632 -0.00068 2.11407 -2.11421 3.14139 -1.02705 1.02785 0.96939 -2.11576 -1.08940 2.10863 3.04714 -0.03801 0.96105 3.07857 -1.10558 -2.24194 -0.12442 1.97462 3.07274 0.00077 -0.00591 -3.07789 -1.74694 2.44039 0.38686 1.32660 -0.76925 -2.82278 1.08979 -3.09496 -0.99871 -3.09897 -1.00054 1.09571 -1.06323 1.03520 3.13146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.001490 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.367918e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 20 20 20 9 13 9 4 5 6 7 5 8 21 9 22 23 24 25 26 27 28 10 29 11 12 30 31 32 33 34 35 14 15 36 16 17 19 37 38 39 18 40 20 41 42 43 44 45 46 1.3577 1.473 1.2178 1.5152 1.5384 1.5171 1.516 1.5238 1.4811 1.0839 1.4728 1.0832 1.0945 1.0951 1.09 1.0907 1.0944 1.095 1.3428 1.0872 1.5064 1.5079 1.0964 1.0964 1.09 1.0925 1.0966 1.0967 1.5206 1.4603 1.0912 1.5045 1.3381 1.2026 1.0949 1.0892 1.0948 1.5016 1.0886 1.5393 1.0954 1.0923 1.0668 1.0939 1.0939 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 23 23 24 3 3 3 26 26 27 4 4 10 1 1 2 8 8 11 10 10 10 30 30 31 10 10 10 33 33 34 1 1 1 14 14 15 13 13 16 14 14 14 37 37 38 14 14 18 17 17 17 20 20 41 18 18 18 44 44 45 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 6 7 6 7 7 8 21 8 21 21 9 22 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 29 2 5 5 11 12 12 30 31 32 31 32 32 33 34 35 34 35 35 14 15 36 15 36 36 16 17 17 37 38 39 38 39 39 18 40 40 20 41 42 41 42 42 44 45 46 45 46 46 116.7002 118.1955 120.3136 119.3794 115.9749 113.2222 122.9725 113.1596 119.3506 113.0017 116.0028 118.7529 114.7542 120.3781 117.9487 114.5283 109.4778 110.5181 112.547 107.9254 108.0302 108.2032 112.7089 109.9388 110.0276 107.9996 108.1941 107.8248 126.8114 115.6124 117.5761 122.8461 110.6565 126.4544 124.9975 120.811 114.1915 110.1864 110.0709 113.7501 106.4011 108.1497 107.9904 112.1556 110.6754 110.6378 108.3782 108.3446 106.4426 109.2003 105.9944 108.4119 113.423 110.3084 109.3098 115.5623 118.354 125.9943 111.043 112.1815 110.231 108.2857 107.006 107.9001 127.1908 117.664 115.0372 111.0432 108.9031 111.3648 109.0429 109.4579 106.9141 110.6327 110.8483 111.0443 108.3565 107.8015 108.0417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 13 15 13 15 19 15 19 43 19 37 37 37 -1 -1 -2 179.5086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1199 181.939 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 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 21 21 3 3 5 5 21 21 3 3 4 4 22 22 4 4 29 29 8 8 8 12 12 12 8 8 8 11 11 11 1 1 15 15 36 36 13 13 13 17 17 17 13 13 16 16 14 14 14 40 40 40 17 17 17 41 41 41 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 2 5 14 15 36 8 21 8 21 9 22 9 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 10 29 10 29 10 29 1 2 1 2 1 2 11 12 11 12 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 37 38 39 37 38 39 18 40 18 40 20 41 42 20 41 42 44 45 46 44 45 46 44 45 12.0281 -165.7259 75.4523 -162.0203 -44.7642 -142.7079 5.0601 3.5636 151.3316 2.7246 143.4788 -138.319 2.4352 91.8303 -149.4229 -28.3232 161.2254 -80.0278 41.0719 -56.73 62.0168 -176.8835 36.7912 157.3319 -84.0599 -31.9803 88.5604 -152.8314 -175.3844 -54.8436 63.7645 138.8621 -9.9806 -2.8716 -151.7143 137.605 -42.4569 -149.9627 29.9755 -9.3296 170.6086 113.7696 -63.8844 -176.9113 5.4346 -27.0691 155.2769 -0.2737 179.7586 179.7892 -0.1784 121.3858 -121.5736 -0.2399 -58.6447 58.3959 179.7296 -0.0259 121.1402 -121.1226 180.0031 -58.8307 58.9065 55.5453 -121.2232 -62.4137 120.8178 174.5902 -2.1783 55.0922 176.4177 -63.3168 -128.423 -7.0975 113.1681 176.0606 0.0485 -0.3359 -176.348 -100.1101 139.8062 22.1495 75.9917 -44.0921 -161.7487 62.4419 -177.3274 -57.2204 -177.5574 -57.3267 62.7802 -60.9183 59.3123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0445580769 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0767,-1.1859,-.3258;-.3564,-.0129,1.4424;1.7128,1.0119,-.6938;2.3798,.0232,.2134;1.073,-.3471,-.4493;1.1139,2.2598,-.0927;2.276,1.2299,-2.0762;3.6051,-.7072,-.1873;-.1608,-.4758,.3422;4.8204,-.5476,.3446;5.1408,.4272,1.4351;5.9858,-1.3538,-.1435;-2.3955,-1.3032,.2457;-3.2196,-.0844,-.0995;-2.9634,-2.5282,-.3078;-3.5206,.1144,-1.5534;-3.6007,.7224,.8922;-4.3703,1.9976,.7781;-3.4648,-3.5267,-.7465;-3.4701,3.2086,1.0146;2.2985,.2658,1.2685;1.141,-1.0336,-1.2865;1.8308,3.079,-.1721;.2111,2.5623,-.6278;.863,2.1533,.9602;2.6375,.3099,-2.5336;1.5178,1.6532,-2.7375;3.1107,1.933,-2.0381;3.4932,-1.4294,-.9911;5.5861,-.0823,2.2931;5.8837,1.1507,1.0893;4.2767,.9873,1.7878;5.7024,-2.051,-.9317;6.7753,-.7057,-.533;6.4334,-1.9288,.6713;-2.3247,-1.4145,1.331;-4.2092,-.6487,-1.9232;-3.9682,1.0848,-1.7546;-2.616,.0418,-2.1596;-3.2991,.4599,1.903;-5.1659,1.9943,1.5277;-4.8604,2.0873,-.1916;-3.9065,-4.4183,-1.1326;-2.6877,3.2689,.2566;-4.0444,4.1347,.978;-2.9836,3.1583,1.9897; 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6.685893 6.817261 3.534003 8.058205 8.800500 9.027419 1.459231 2.466006 0.000000 3.028274 4.359186 5.378874 6.159884 4.746957 5.311750 5.926037 7.301852 3.902569 8.579788 9.167778 9.721948 2.551903 1.497930 2.974116 0.000000 3.390547 3.371730 5.552675 6.059351 4.978715 5.055786 6.603346 7.425146 3.683935 8.533911 8.763294 9.863332 2.444053 1.334019 3.523116 2.521263 0.000000 4.711740 4.538025 6.335698 7.055465 6.052567 5.559031 7.273803 8.476667 4.901751 9.546391 9.662144 10.923809 3.883011 2.535455 4.862151 3.115063 1.493721 0.000000 3.370322 5.176879 6.885400 6.905252 5.548890 7.407791 7.573005 7.631916 4.627097 8.871865 9.718496 9.715981 2.659296 3.511169 1.200418 3.729875 4.556157 5.801838 0.000000 5.180397 4.500602 5.882704 6.708898 5.951993 4.810334 6.818000 8.175345 4.997823 9.126338 9.058684 10.562734 4.701237 3.485292 5.908918 4.021248 2.492576 1.527319 6.961671 0.000000 4.005205 2.675215 2.179563 1.085663 2.197358 2.689263 3.480960 2.184745 2.730586 2.806232 2.851693 4.267670 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4.088761 3.712713 4.693658 4.437548 5.971469 6.355017 6.661736 6.238732 7.128947 7.932495 7.426428 7.635131 3.817423 2.366373 3.727675 3.820070 4.330586 0.000000 4.539684 4.874430 2.150797 3.479599 3.071628 2.743418 1.091432 4.053621 4.103033 5.024935 5.660328 5.977820 5.740586 5.693979 6.593048 5.399611 6.343548 6.866407 7.458021 6.432502 4.310740 3.076718 2.951670 2.642903 3.788420 1.760616 0.000000 5.494872 5.283976 2.146967 3.041444 3.445979 2.806841 1.091972 3.261958 4.708498 3.841051 4.295502 4.760166 6.782812 6.920964 7.732345 6.893158 7.422549 7.993669 8.643667 7.365611 3.791082 3.639322 2.536363 3.285149 3.753693 1.761766 1.761996 0.000000 4.624517 4.769484 3.036141 2.191019 2.705909 4.480873 3.119510 1.086351 4.004808 2.079169 3.470994 2.633896 6.018544 6.904042 6.584935 7.203693 7.648567 8.758299 7.271362 8.603545 3.067001 2.403458 4.874432 5.180507 4.854019 2.477225 4.056410 3.542320 0.000000 7.243613 6.003547 5.012161 3.823197 5.287592 5.583727 5.636461 3.235269 6.081724 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5.873039 4.879868 2.295770 3.779968 3.790534 4.319665 0.000000 7.869389 7.432582 5.348354 4.517607 5.714088 6.406170 5.135368 3.188951 6.994804 2.148654 2.797937 1.093137 9.223169 10.023535 9.910231 10.378762 10.570307 11.543348 10.623697 11.076281 4.922421 5.693824 6.237132 7.333266 6.734903 4.706870 6.169674 4.759956 3.391967 3.128767 2.621649 3.807245 1.766259 0.000000 7.612320 7.096936 5.726693 4.522330 5.700027 6.813524 5.900027 3.198188 6.760317 2.148467 2.793702 1.093026 8.861250 9.857768 9.466580 10.402178 10.380745 11.495439 10.126091 11.161912 4.719042 5.713395 6.853647 7.782895 6.912021 5.448974 6.972296 5.770097 3.414298 2.599428 3.155908 3.794862 1.766050 1.750178 0.000000 2.086800 2.418847 5.127199 5.044582 3.981636 5.229812 6.306200 6.161792 2.557620 7.264719 7.689957 8.440520 1.093308 2.148649 2.081810 3.476747 2.527302 4.016500 3.174512 4.773337 4.919465 4.359762 6.302335 5.107062 4.798727 6.521682 6.381898 7.217967 6.264186 8.079636 8.603250 7.039544 8.364172 9.315876 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2.818386 4.103632 4.020842 5.194007 4.691853 5.920405 6.150390 6.624295 5.714526 7.031172 7.731926 7.397794 7.417327 3.851474 2.412776 3.779866 3.789222 4.340211 0.000000 4.324542 4.930736 2.151195 3.506672 3.077151 2.745480 1.094440 4.122640 4.060639 5.345417 6.243284 6.248017 5.447235 5.257788 6.209087 4.541386 6.097221 6.554216 7.022585 6.253537 4.320666 3.081027 3.034893 2.576030 3.770049 1.767792 0.000000 5.377923 5.344860 2.152764 3.089354 3.475820 2.816079 1.095035 3.351218 4.699182 4.299946 5.125676 5.128783 6.586995 6.465281 7.527400 5.999514 7.099088 7.490480 8.432952 6.867094 3.836184 3.681740 2.590751 3.220567 3.796494 1.770452 1.769352 0.000000 4.926401 4.879817 2.905599 2.183501 2.783564 4.354393 2.888592 1.087175 4.168874 2.082433 3.489112 2.639295 6.364803 6.970386 7.124140 6.986140 7.719373 8.626278 7.927579 8.244817 3.111439 2.556546 4.673598 5.051899 4.792017 2.253440 3.856243 3.255190 0.000000 6.954935 5.549391 5.286986 3.850749 5.124561 5.994344 6.120522 3.239766 5.741983 2.147355 1.096396 2.782283 7.998981 8.641624 9.056171 9.260492 8.837052 9.669110 10.025058 8.963393 3.462018 5.583582 6.101789 7.036693 5.722084 6.031708 7.158337 6.141520 4.116920 0.000000 7.453403 6.048784 4.997723 3.854466 5.350354 5.553046 5.609543 3.239401 6.182361 2.145880 1.096370 2.778605 8.554708 8.939824 9.711638 9.359834 9.111868 9.729597 10.740631 8.826146 3.548269 5.882587 5.351279 6.636701 5.454614 5.662614 6.669744 5.326767 4.114463 1.755829 0.000000 5.972327 4.359286 3.966633 2.711979 4.097965 4.392899 4.983854 2.717437 4.651584 2.186296 1.090000 3.493197 6.951081 7.348519 8.163571 7.921506 7.454709 8.139036 9.233667 7.322313 2.051200 4.817629 4.448272 5.462888 4.063150 5.180094 5.956563 4.970449 3.793763 1.770512 1.768707 0.000000 7.069551 6.791817 5.054520 4.091371 4.985341 6.376728 4.934297 2.611501 6.257298 2.170190 3.482790 1.092458 8.482538 9.187705 9.196473 9.278598 9.867628 10.779382 9.939457 10.290125 4.695840 4.759930 6.479450 7.192569 6.725536 4.249615 5.937306 4.952142 2.300382 3.786037 3.782751 4.336905 0.000000 8.022144 7.279459 5.569378 4.539846 5.799486 6.616873 5.599865 3.205856 6.992787 2.154991 2.791688 1.096607 9.358575 9.918624 10.263711 10.092548 10.405556 11.170956 11.126151 10.458042 4.835626 5.871986 6.485280 7.572150 6.862111 5.196844 6.675629 5.331808 3.410032 3.132914 2.590075 3.799472 1.775229 0.000000 7.562236 6.871805 5.831304 4.537372 5.592493 6.993051 6.111986 3.205394 6.607845 2.154569 2.791710 1.096672 8.854827 9.652490 9.646862 10.002058 10.167955 11.120786 10.437833 10.576787 4.774020 5.572354 7.118980 7.926787 7.078620 5.596293 7.164332 6.146279 3.411224 2.594100 3.129163 3.801475 1.774906 1.756715 0.000000 2.091812 2.433027 5.062539 5.128169 4.014334 5.021813 6.216983 6.321754 2.579412 7.260132 7.442957 8.528796 1.091214 2.157452 2.092154 3.485623 2.539826 4.034921 3.191238 4.738376 4.986694 4.407855 6.080524 4.872821 4.511515 6.513288 6.183945 7.123529 6.637083 7.694615 8.395136 6.712385 8.623641 9.394283 8.775441 0.000000 3.255587 4.877166 5.360881 6.338481 4.962191 5.174844 5.728031 7.503436 4.274512 8.770401 9.354416 9.924980 2.800548 2.155262 2.766040 1.094871 3.285663 3.958270 3.261881 4.948661 6.669511 4.995298 6.084702 4.327348 5.344120 6.123191 5.035792 6.631117 7.430386 9.947831 10.131697 8.715935 9.709433 10.673470 10.500416 3.817101 0.000000 3.963089 4.840452 5.170213 6.307587 5.199131 4.500000 5.628762 7.624883 4.521998 8.825523 9.218827 10.101961 3.503512 2.164979 4.053516 1.089183 2.706244 2.732776 4.788740 3.524860 6.474785 5.539486 5.243037 3.517237 4.619156 6.305424 4.918142 6.327789 7.723486 9.911967 9.873080 8.461158 10.015648 10.721610 10.759240 4.310408 1.770135 0.000000 2.655739 3.888409 3.710172 4.845444 3.621027 3.466923 4.098579 6.053583 3.215368 7.314918 7.884063 8.510302 2.849361 2.145070 3.507399 1.094828 3.198275 3.798119 4.355031 4.245827 5.209877 3.831278 4.353320 2.610779 3.789274 4.648987 3.451214 4.945191 6.048047 8.580483 8.580283 7.249693 8.348225 9.173028 9.174580 3.801523 1.760273 1.765786 0.000000 3.659205 3.137034 5.648441 5.963751 5.128195 4.987474 6.875183 7.367159 3.747025 8.237830 8.149277 9.658571 2.592815 2.080456 3.675590 3.492042 1.088586 2.196224 4.704979 2.945483 5.582165 5.809879 5.873385 4.699735 4.283848 7.471796 6.740631 7.590871 7.854533 8.514335 8.946389 7.222955 9.889911 10.371473 10.003423 2.197923 4.161078 3.782969 4.071198 0.000000 5.582046 5.198008 6.974210 7.636739 6.885239 5.914200 8.000820 9.110219 5.712539 10.012043 9.870832 11.474463 4.535691 3.316953 5.377516 4.035675 2.126146 1.095406 6.218309 2.160898 7.266464 7.594462 6.548971 5.350177 5.344612 8.789456 7.645176 8.556561 9.588092 10.376620 10.510929 8.879191 11.705348 12.063512 11.949286 4.496668 4.724639 3.630901 4.809943 2.438819 0.000000 5.051266 5.149824 6.176885 7.130404 6.261955 5.138340 6.943850 8.575477 5.320053 9.618511 9.698610 11.024154 4.236530 2.738218 5.012678 2.784811 2.154747 1.092281 5.829574 2.163908 6.983982 6.859498 5.757425 4.326732 4.880431 7.752119 6.406715 7.502452 8.904354 10.337728 10.307531 8.785168 11.124069 11.591856 11.621078 4.610410 3.515409 2.067375 3.523520 3.079574 1.757612 0.000000 4.394219 6.271414 7.711990 8.055061 6.576597 8.038665 8.218569 8.901341 5.703091 10.032071 10.685144 10.960432 3.729259 4.536926 2.269436 4.742264 5.493074 6.700830 1.066806 7.918091 8.373629 6.253875 9.105424 7.547331 7.979965 8.170523 7.828430 9.292454 8.716157 10.921987 11.680007 10.206547 10.667250 11.939020 11.199148 4.213556 3.965380 5.580122 5.225650 5.676148 7.054027 6.654691 0.000000 4.755597 3.999651 4.537276 5.414382 5.018009 3.183122 5.478441 6.863936 4.366874 7.746334 7.651001 9.196507 4.535936 3.348009 5.795493 3.572930 2.784849 2.180037 6.882543 1.093899 5.107087 5.875335 3.586680 2.687400 2.779418 6.431474 5.224676 5.804694 7.377863 8.377148 8.120217 6.699825 9.441090 9.623082 9.843343 4.744256 4.650433 3.214240 3.611769 3.369209 3.073504 2.514226 7.875973 0.000000 6.252216 5.427917 6.296389 7.105324 6.745471 4.900807 7.217486 8.556192 5.959557 9.357385 9.105419 10.830420 5.724419 4.413522 6.870095 4.716949 3.458449 2.182717 7.874393 1.093851 6.683221 7.607814 5.147330 4.418137 4.417461 8.190796 6.917644 7.473494 9.121344 9.781645 9.518373 8.094914 11.138007 11.216525 11.443591 5.798690 5.686491 4.099302 5.041430 3.907687 2.489956 2.507220 8.808306 1.773918 0.000000 5.295239 4.031048 5.556325 6.041633 5.754562 4.310402 6.755352 7.497474 4.812111 8.204452 7.841040 9.706901 4.797637 3.824094 6.098365 4.611361 2.750438 2.185469 7.201431 1.094234 5.460012 6.697947 4.743353 4.129480 3.510500 7.635324 6.677050 7.103694 8.168055 8.395960 8.351779 6.794842 10.096001 10.162803 10.201907 4.610036 5.617701 4.390204 4.869168 2.774538 2.527835 3.078778 8.204239 1.768006 1.770665 0.000000 C18H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.071,1.5132,-.0669;-.2913,-.0576,-1.4968;1.4072,-.5859,1.1629;2.2886,-.159,.0067;1.0609,.6748,.3522;.5607,-1.8339,.9962;1.8548,-.3538,2.5926;3.6376,.4231,.1937;-.1248,.652,-.5213;4.7417,.1396,-.516;4.8089,-.8479,-1.6516;6.0519,.8209,-.2112;-2.4229,1.3702,-.6338;-3.0963,.1528,-.0201;-3.1148,2.6234,-.3452;-3.1674,.1388,1.4827;-3.5066,-.8253,-.8359;-4.1148,-2.1405,-.4421;-3.7201,3.6372,-.1167;-3.0698,-3.2696,-.4914;2.1521,-.7666,-.8804;1.2135,1.6089,.879;1.1159,-2.703,1.3625;-.362,-1.7526,1.5803;.2904,-2.0197,-.0432;2.3941,.5859,2.7177;.9857,-.3361,3.2575;2.5091,-1.1695,2.9178;3.7269,1.1554,.9922;5.146,-.3486,-2.5677;5.5506,-1.6246,-1.4314;3.8592,-1.3394,-1.8627;5.9655,1.5287,.6164;6.8219,.0829,.0439;6.4201,1.362,-1.0912;-2.3325,1.2485,-1.7144;-3.6516,1.0447,1.8618;-3.7138,-.7243,1.8605;-2.1595,.1121,1.9092;-3.3351,-.6983,-1.9034;-4.9292,-2.3767,-1.1355;-4.5523,-2.0931,.5576;-4.2547,4.5381,.085;-2.2644,-3.081,.2245;-3.5266,-4.2337,-.2499;-2.6215,-3.3468,-1.4866; 0.5201315 0.1666294 0.1485439 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= 611 611 611 611 611 MxSgAt= 46 MxSgA2= 46. 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 NBasis= 596 RedAO= T EigKep= 1.81D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.46D-07 NBFU= 595 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= 610 609 609 610 610 MxSgAt= 46 MxSgA2= 46. 1 1.92709636e-01 -2.51063954e-01 9.62254802e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002463117 -0.005950746 -0.011497166 -0.002337825 0.006052872 0.014435221 0.000135913 0.006912546 -0.002719965 0.006353696 -0.001555805 0.005980332 -0.005346686 -0.007230712 -0.002363583 -0.001402306 0.003527605 0.001965127 0.001184424 0.000133283 -0.004574461 -0.001644282 -0.002239235 -0.000989448 0.011340630 0.001282420 -0.005232263 0.001140659 -0.000405940 0.000297570 -0.000179298 0.002769689 0.002813191 0.002454775 -0.002128454 -0.001551562 -0.011341583 -0.004562395 0.004413250 -0.001123264 0.001153249 -0.000357082 0.000264244 -0.000838776 0.001880106 -0.000954634 0.002076878 -0.004087317 -0.001089369 -0.000379968 0.002725957 -0.003047167 -0.000271881 -0.000542226 -0.001904886 -0.004077677 -0.001725373 0.001762728 0.003965023 0.000478194 -0.001177292 0.000011454 -0.000518589 -0.001367423 0.000204408 0.000981491 0.001784600 0.001295454 -0.000582688 -0.001634054 0.000058409 -0.001278409 -0.000980024 -0.002036245 0.001328222 0.000479766 -0.001319156 -0.000111277 -0.001957921 0.000976398 -0.000771540 0.001517104 0.001389884 0.000582605 -0.000372300 -0.000136205 -0.000851791 0.001074952 -0.001533613 0.001594020 0.001792983 0.001258631 -0.001053784 -0.001453263 0.000551622 0.000139246 -0.000747049 -0.001087393 -0.001387270 0.001609719 0.001825924 -0.000439847 0.000858303 -0.000960429 0.002112613 0.002281763 0.001086589 -0.000980159 -0.000897476 -0.001895727 -0.000103280 -0.000472936 0.001428192 0.000275403 0.002482216 -0.000841213 -0.000066464 0.000829824 -0.000018559 0.000921089 -0.001385331 -0.000001514 0.001625892 -0.000241932 -0.000106737 -0.001251429 0.000166450 0.000504391 0.000018829 0.001473642 -0.000366633 -0.001530148 -0.001424406 0.002057478 -0.000088221 0.001031196 -0.000577385 0.002086984 0.014435221 0.003009299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -852.201552852317 -852.201554051842 -0.000001199525 -852.201554056942 -0.000000005100 -852.201554066098 -0.000000009157 -852.201554066615 -0.000000000517 -852.201554066682 -0.000000000067 -852.201554066748 -0.000000000066 -852.201554067 7 8.482837188501e+02 -5.092046464411e+03 1.836383953786e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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/gaussian16/g16/l716.exe) PT316110.100S 2024-10-10T11:45:58.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.117588 -0.350364 0.402847 0.421391 0.064284 -0.652344 -0.602531 -0.114550 -0.533287 0.067070 -0.794748 -0.636616 -0.453629 0.884397 0.373605 -0.731930 -0.298594 -0.412735 -0.497919 -0.525911 0.178091 0.188144 0.161897 0.161338 0.162253 0.153133 0.161441 0.158441 0.142918 0.160286 0.164018 0.149829 0.149390 0.157672 0.157412 0.224172 0.175160 0.158562 0.175165 0.158590 0.159331 0.154818 0.207913 0.149189 0.152557 0.152257 -0.00000 -19.17632 -19.12300 -10.31403 -10.26299 -10.19851 -10.18721 -10.18675 -10.18407 -10.18253 -10.17851 -10.17525 -10.17060 -10.16498 -10.16055 -10.15899 -10.15629 -10.15530 -10.15490 -10.15483 -10.15391 -1.11493 -1.03126 -0.88461 -0.83778 -0.80593 -0.79106 -0.75414 -0.73999 -0.72360 -0.69635 -0.68893 -0.68621 -0.68349 -0.64406 -0.61452 -0.56877 -0.55229 -0.54338 -0.53682 -0.52917 -0.50175 -0.49810 -0.49680 -0.47405 -0.46768 -0.45590 -0.44508 -0.43537 -0.42937 -0.42439 -0.41957 -0.41042 -0.40862 -0.39742 -0.39040 -0.38481 -0.37986 -0.37828 -0.37793 -0.37300 -0.36898 -0.36653 -0.36214 -0.35137 -0.34527 -0.33301 -0.32932 -0.32056 -0.31926 -0.30748 -0.29498 -0.28629 -0.27949 -0.25034 -0.22715 -0.01739 -0.01535 0.00310 0.01116 0.01338 0.01527 0.01818 0.02347 0.02840 0.03181 0.03521 0.03729 0.04245 0.04436 0.04622 0.05321 0.05437 0.05685 0.05993 0.06121 0.06680 0.07265 0.07582 0.07763 0.08150 0.08430 0.08819 0.08846 0.09156 0.09512 0.09582 0.10416 0.10706 0.11183 0.11475 0.11772 0.12187 0.12343 0.12558 0.12734 0.13210 0.13440 0.13992 0.14160 0.14415 0.14475 0.15138 0.15191 0.15575 0.15910 0.16147 0.16333 0.16586 0.16797 0.17503 0.17647 0.18047 0.18772 0.18932 0.19383 0.19449 0.19590 0.19847 0.20060 0.20316 0.20339 0.21070 0.21161 0.21252 0.21963 0.22130 0.22319 0.22650 0.22932 0.23236 0.23488 0.23637 0.24093 0.24261 0.24542 0.24755 0.24883 0.25339 0.25551 0.25651 0.25891 0.26190 0.26219 0.26769 0.27124 0.27342 0.27572 0.28029 0.28607 0.28639 0.29110 0.29403 0.29679 0.29817 0.30489 0.30891 0.30954 0.31166 0.31773 0.32063 0.32336 0.33277 0.33558 0.34202 0.34886 0.35115 0.35525 0.36129 0.36277 0.37322 0.37729 0.37904 0.38099 0.38745 0.39492 0.39821 0.41005 0.41879 0.42164 0.42876 0.43155 0.43909 0.44681 0.44954 0.45802 0.46522 0.47134 0.48377 0.48626 0.49030 0.49647 0.50511 0.51100 0.52036 0.52635 0.52927 0.54148 0.54849 0.55412 0.55926 0.56690 0.56779 0.58045 0.58176 0.58764 0.60385 0.60531 0.61457 0.61697 0.62243 0.62729 0.62879 0.63591 0.63756 0.64311 0.65120 0.65277 0.65799 0.66834 0.67124 0.67593 0.67844 0.68143 0.68991 0.69248 0.69776 0.69833 0.70164 0.70596 0.70773 0.71130 0.71164 0.71391 0.71887 0.72187 0.72645 0.72827 0.73446 0.73688 0.73972 0.74554 0.75121 0.75322 0.75715 0.76931 0.77054 0.77311 0.78045 0.78732 0.78832 0.79308 0.79533 0.80307 0.81322 0.82095 0.82283 0.83091 0.84747 0.85257 0.85820 0.88382 0.88794 0.90578 0.91237 0.91601 0.92978 0.94349 0.94978 0.96041 0.97331 0.98661 0.99539 1.00378 1.01114 1.01472 1.02367 1.03691 1.05729 1.07184 1.08108 1.08820 1.08852 1.11496 1.11684 1.13099 1.13311 1.15315 1.16220 1.18043 1.18839 1.19882 1.20131 1.22558 1.23720 1.24640 1.25408 1.27448 1.27772 1.30099 1.31456 1.32596 1.33300 1.34395 1.35059 1.35744 1.37584 1.38818 1.39414 1.40112 1.41512 1.42324 1.43697 1.44584 1.45322 1.46398 1.46512 1.47250 1.47389 1.47761 1.48575 1.49055 1.49583 1.50653 1.51134 1.51933 1.52486 1.53527 1.53922 1.54447 1.55908 1.56849 1.57011 1.57698 1.58686 1.59219 1.59480 1.60077 1.60134 1.60501 1.61564 1.62338 1.62510 1.62681 1.63869 1.64011 1.65726 1.66417 1.67121 1.68307 1.69569 1.69787 1.70442 1.71215 1.71994 1.72386 1.72857 1.73213 1.74113 1.74310 1.75952 1.76414 1.76951 1.77458 1.77837 1.78369 1.79398 1.80195 1.80556 1.81400 1.82200 1.82746 1.83888 1.85913 1.86347 1.86570 1.87450 1.88877 1.90048 1.90853 1.92204 1.93075 1.93655 1.95266 1.96710 1.97781 1.98533 1.99157 2.00914 2.01516 2.02991 2.04595 2.04845 2.05724 2.06485 2.07688 2.08769 2.10451 2.11143 2.11879 2.12425 2.12968 2.13948 2.14867 2.15736 2.17191 2.17600 2.18584 2.19520 2.20881 2.22165 2.23387 2.25594 2.27853 2.29500 2.31893 2.32945 2.34179 2.35247 2.37098 2.37877 2.39372 2.40262 2.42619 2.44329 2.45142 2.45748 2.46796 2.47267 2.48174 2.48460 2.48949 2.50385 2.51044 2.51820 2.52769 2.53219 2.53839 2.54719 2.55155 2.55462 2.56148 2.56582 2.57333 2.57899 2.58829 2.59957 2.60590 2.61760 2.61829 2.62495 2.63257 2.63901 2.65329 2.65427 2.66784 2.67817 2.68429 2.69161 2.69303 2.70406 2.71167 2.72339 2.73429 2.73607 2.74971 2.76122 2.76551 2.77551 2.77705 2.79642 2.81177 2.81364 2.82937 2.84494 2.85792 2.86214 2.86841 2.87209 2.88695 2.90417 2.91006 2.92201 2.93604 2.95360 2.97056 2.98032 2.98999 2.99697 3.01644 3.02229 3.03508 3.04649 3.05822 3.07319 3.09244 3.09873 3.10662 3.11479 3.13437 3.13663 3.16547 3.17026 3.20423 3.21621 3.22718 3.25785 3.28611 3.30241 3.31558 3.33048 3.35876 3.37952 3.42074 3.43460 3.46311 3.57792 3.58473 3.63568 3.66361 3.69094 3.70660 3.72160 3.76923 3.80787 3.81766 3.82143 3.82378 3.83125 3.83238 3.83616 3.84425 3.84688 3.85840 3.86193 3.90493 3.92475 4.03536 4.08667 4.10370 4.15254 4.19210 4.23069 4.27884 4.29312 4.32155 4.40450 4.45012 4.56116 4.60062 5.13054 5.13206 5.28281 5.38817 5.65258 5.90285 23.55394 23.69918 23.72478 23.80675 23.84557 23.87807 23.89775 23.90192 23.94108 23.97993 23.98712 23.99736 23.99957 24.00796 24.01353 24.25072 24.27419 25.13042 49.94142 50.02138 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.071604 -0.340416 0.211832 0.727337 -0.268820 -0.622259 -0.587043 -0.204692 -0.271038 0.165471 -0.772027 -0.642809 -0.323555 0.903014 0.150053 -0.786623 -0.384733 -0.408804 -0.387138 -0.518720 0.170001 0.195277 0.165053 0.160352 0.154125 0.152187 0.162770 0.161444 0.138687 0.162674 0.163773 0.151460 0.150924 0.160055 0.158359 0.224180 0.173332 0.157916 0.179675 0.159239 0.156609 0.159418 0.210381 0.153445 0.152974 0.155052 -0.00000 1.13078547e-01 -3.40318137e-01 1.04863280e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2874 -0.8650 2.6654 2.8169 -108.1523 -118.1013 -123.9526 0.0418 -1.0314 0.7928 8.5831 -1.3659 -7.2172 0.0418 -1.0314 0.7928 22.0977 27.8675 2.5287 -39.1313 8.5895 -7.9924 0.9197 -2.7013 5.7817 0.3913 -7558.0041 -1851.6230 -1040.6152 -60.1810 -101.5775 -190.0043 30.7756 2.1636 -0.4475 -1422.0600 -1449.4551 -523.1938 46.6563 -11.1581 26.7121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -852.2015541 7.715E-9 4.53E-6 6.3617583,-1.5261021,-4.8356562,-0.4104388,0.805829,1.5160317 C01 [X(C18H26O2)] 0.129829 0.5792589 -0.9358619 0.000002663 0.000018461 -0.000000740 0.000004320 0.000002867 -0.000004617 0.000005633 -0.000004212 0.000000159 0.000010672 0.000009164 -0.000006200 -0.000021287 -0.000002849 0.000008305 0.000000126 -0.000000078 -0.000000808 0.000000799 0.000001912 -0.000007782 -0.000002609 -0.000002375 0.000001554 0.000007832 -0.000010715 0.000002003 0.000003581 0.000003025 -0.000002967 -0.000002723 0.000000022 -0.000001060 -0.000003338 0.000001956 -0.000003735 -0.000012254 -0.000006662 0.000003137 0.000010162 -0.000012060 -0.000003104 0.000000873 -0.000007868 0.000005281 -0.000004402 0.000001977 0.000003611 0.000003809 0.000010531 0.000006084 -0.000006796 -0.000001499 0.000001279 0.000001519 0.000004944 0.000009820 0.000007927 0.000003832 -0.000003260 -0.000000828 -0.000001699 -0.000002045 0.000002213 0.000002181 -0.000000277 0.000000551 -0.000000720 -0.000002422 -0.000000483 -0.000001742 -0.000000330 -0.000001157 -0.000001135 -0.000000387 -0.000001039 -0.000004785 0.000000146 -0.000002070 -0.000003933 0.000000416 -0.000002145 -0.000001958 -0.000001508 -0.000000651 -0.000000233 -0.000000471 0.000001106 0.000001967 -0.000000928 0.000002123 0.000000354 -0.000004080 0.000002451 0.000003753 -0.000002420 -0.000000575 -0.000001087 -0.000000673 0.000000532 0.000000803 -0.000003285 0.000001220 0.000001408 -0.000000815 -0.000004045 0.000000475 0.000001648 0.000000994 -0.000003008 0.000002152 -0.000002171 -0.000002295 0.000000901 0.000000037 -0.000001940 0.000000065 -0.000002983 -0.000001080 -0.000000463 0.000002591 0.000003331 0.000001471 -0.000000349 0.000000081 0.000001262 0.000000804 -0.000001147 0.000004817 -0.000002688 0.000000354 0.000001990 -0.000000614 0.000000685 -0.000000993 0.000000667 0.000000998 -0.000000731 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.069,-1.4271,-.3097;-.2659,-.2649,1.4578;1.467,.8452,-.9923;2.3284,.132,.03;1.085,-.5646,-.5091;.6478,2.0367,-.5331;1.9214,.9523,-2.4346;3.6653,-.4208,-.2875;-.1073,-.7234,.3409;4.7694,-.3428,.4727;4.8494,.3412,1.8125;6.0663,-.9626,.017;-2.4222,-1.3916,.271;-3.0622,-.0465,-.0342;-3.14,-2.5217,-.3121;-3.1201,.3295,-1.4898;-3.457,.7168,.9915;-4.0316,2.1024,.9234;-3.7663,-3.4361,-.7791;-2.9616,3.161,1.2455;2.1982,.5119,1.0367;1.2207,-1.3483,-1.2444;1.2258,2.9547,-.6783;-.2715,2.1205,-1.1222;.3729,1.9741,.5198;2.4401,.0573,-2.7802;1.0578,1.1158,-3.0868;2.5969,1.806,-2.5525;3.7447,-.942,-1.2383;5.1672,-.3714,2.5827;5.6106,1.1299,1.7874;3.9094,.7906,2.1327;5.9708,-1.4487,-.9567;6.8551,-.2038,-.0513;6.4144,-1.7079,.7422;-2.3383,-1.5351,1.3495;-3.6216,-.4469,-2.0767;-3.6434,1.2711,-1.6508;-2.1082,.4334,-1.8945;-3.2978,.3331,1.9977;-4.8464,2.1849,1.6509;-4.4615,2.307,-.0597;-4.3196,-4.249,-1.1928;-2.1546,3.1302,.5076;-3.3942,4.1656,1.2413;-2.5202,2.9861,2.2313; Gaussian 16 GINC-HAMILTON31 APULGAR Optimization Empenthrin_EZ CONF57 water EM64L-G16RevC.01 132 C1[X(C18H26O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.069,-1.4271,-.3097;-.2659,-.2649,1.4578;1.467,.8452,-.9923;2.3284,.132,.03;1.085,-.5646,-.5091;.6478,2.0367,-.5331;1.9214,.9523,-2.4346;3.6653,-.4208,-.2875;-.1073,-.7234,.3409;4.7694,-.3428,.4727;4.8494,.3412,1.8125;6.0663,-.9626,.017;-2.4222,-1.3916,.271;-3.0622,-.0465,-.0342;-3.14,-2.5217,-.3121;-3.1201,.3295,-1.4898;-3.457,.7168,.9915;-4.0316,2.1024,.9234;-3.7663,-3.4361,-.7791;-2.9616,3.161,1.2455;2.1982,.5119,1.0367;1.2207,-1.3483,-1.2444;1.2258,2.9547,-.6783;-.2715,2.1205,-1.1222;.3729,1.9741,.5198;2.4401,.0573,-2.7802;1.0578,1.1158,-3.0868;2.5969,1.806,-2.5525;3.7447,-.942,-1.2383;5.1672,-.3714,2.5827;5.6106,1.1299,1.7874;3.9094,.7906,2.1327;5.9708,-1.4487,-.9567;6.8551,-.2038,-.0513;6.4144,-1.7079,.7422;-2.3383,-1.5351,1.3495;-3.6216,-.4469,-2.0767;-3.6434,1.2711,-1.6508;-2.1082,.4334,-1.8945;-3.2978,.3331,1.9977;-4.8464,2.1849,1.6509;-4.4615,2.307,-.0597;-4.3196,-4.249,-1.1928;-2.1546,3.1302,.5076;-3.3942,4.1656,1.2413;-2.5202,2.9861,2.2313; Optimization Empenthrin_EZ CONF57 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 20 20 20 9 13 9 4 5 6 7 5 8 21 9 22 23 24 25 26 27 28 10 29 11 12 30 31 32 33 34 35 14 15 36 16 17 19 37 38 39 18 40 20 41 42 43 44 45 46 1.3577 1.473 1.2178 1.5152 1.5384 1.5171 1.516 1.5238 1.4811 1.0839 1.4728 1.0832 1.0945 1.0951 1.09 1.0907 1.0944 1.095 1.3428 1.0872 1.5064 1.5079 1.0964 1.0964 1.09 1.0925 1.0966 1.0967 1.5206 1.4603 1.0912 1.5045 1.3381 1.2026 1.0949 1.0892 1.0948 1.5016 1.0886 1.5393 1.0954 1.0923 1.0668 1.0939 1.0939 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 23 23 24 3 3 3 26 26 27 4 4 10 1 1 2 8 8 11 10 10 10 30 30 31 10 10 10 33 33 34 1 1 1 14 14 15 13 13 16 14 14 14 37 37 38 14 14 18 17 17 17 20 20 41 18 18 18 44 44 45 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 6 7 6 7 7 8 21 8 21 21 9 22 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 29 2 5 5 11 12 12 30 31 32 31 32 32 33 34 35 34 35 35 14 15 36 15 36 36 16 17 17 37 38 39 38 39 39 18 40 40 20 41 42 41 42 42 44 45 46 45 46 46 116.7002 118.1955 120.3136 119.3794 115.9749 113.2222 122.9725 113.1596 119.3506 113.0017 116.0028 118.7529 114.7542 120.3781 117.9487 114.5283 109.4778 110.5181 112.547 107.9254 108.0302 108.2032 112.7089 109.9388 110.0276 107.9996 108.1941 107.8248 126.8114 115.6124 117.5761 122.8461 110.6565 126.4544 124.9975 120.811 114.1915 110.1864 110.0709 113.7501 106.4011 108.1497 107.9904 112.1556 110.6754 110.6378 108.3782 108.3446 106.4426 109.2003 105.9944 108.4119 113.423 110.3084 109.3098 115.5623 118.354 125.9943 111.043 112.1815 110.231 108.2857 107.006 107.9001 127.1908 117.664 115.0372 111.0432 108.9031 111.3648 109.0429 109.4579 106.9141 110.6327 110.8483 111.0443 108.3565 107.8015 108.0417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 A82 A83 13 15 13 15 15 19 15 19 19 43 19 43 37 37 37 37 -1 -1 -2 -2 179.5086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1199 181.939 179.8746 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 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 21 21 3 3 5 5 21 21 3 3 4 4 22 22 4 4 29 29 8 8 8 12 12 12 8 8 8 11 11 11 1 1 15 15 36 36 13 13 13 17 17 17 13 13 16 16 14 14 14 40 40 40 17 17 17 41 41 41 42 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 5 14 15 36 8 21 8 21 9 22 9 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 10 29 10 29 10 29 1 2 1 2 1 2 11 12 11 12 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 37 38 39 37 38 39 18 40 18 40 20 41 42 20 41 42 44 45 46 44 45 46 44 45 46 12.0281 -165.7259 75.4523 -162.0203 -44.7642 -142.7079 5.0601 3.5636 151.3316 2.7246 143.4788 -138.319 2.4352 91.8303 -149.4229 -28.3232 161.2254 -80.0278 41.0719 -56.73 62.0168 -176.8835 36.7912 157.3319 -84.0599 -31.9803 88.5604 -152.8314 -175.3844 -54.8436 63.7645 138.8621 -9.9806 -2.8716 -151.7143 137.605 -42.4569 -149.9627 29.9755 -9.3296 170.6086 113.7696 -63.8844 -176.9113 5.4346 -27.0691 155.2769 -0.2737 179.7586 179.7892 -0.1784 121.3858 -121.5736 -0.2399 -58.6447 58.3959 179.7296 -0.0259 121.1402 -121.1226 -179.9969 -58.8307 58.9065 55.5453 -121.2232 -62.4137 120.8178 174.5902 -2.1783 55.0922 176.4177 -63.3168 -128.423 -7.0975 113.1681 176.0606 0.0485 -0.3359 -176.348 -100.1101 139.8062 22.1495 75.9917 -44.0921 -161.7487 62.4419 -177.3274 -57.2204 -177.5574 -57.3267 62.7802 -60.9183 59.3123 179.4193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00022 0.00062 0.00103 0.00177 0.00219 0.00243 0.00268 0.00273 0.00304 0.00657 0.01038 0.01513 0.01517 0.01781 0.01889 0.01971 0.02070 0.02140 0.02493 0.02684 0.02758 0.02926 0.03019 0.03412 0.03642 0.04151 0.04298 0.04356 0.04422 0.04456 0.04528 0.04547 0.04550 0.04639 0.05408 0.05432 0.05495 0.05550 0.05740 0.05745 0.05859 0.06146 0.06276 0.06397 0.07442 0.07825 0.08735 0.09219 0.09408 0.10657 0.11020 0.11861 0.11917 0.11919 0.12028 0.12046 0.12203 0.12372 0.12900 0.12918 0.13660 0.13742 0.13976 0.14131 0.14230 0.14330 0.14370 0.14506 0.14722 0.14794 0.15569 0.15640 0.15953 0.16296 0.17001 0.17066 0.17892 0.18733 0.19103 0.20079 0.21159 0.21523 0.22452 0.23024 0.23572 0.25141 0.25736 0.26808 0.27443 0.28100 0.29584 0.29977 0.31584 0.31677 0.31786 0.32301 0.32308 0.32412 0.32505 0.32765 0.32801 0.32872 0.32977 0.33056 0.33167 0.33206 0.33351 0.33373 0.33504 0.33622 0.33681 0.33815 0.34052 0.34116 0.34270 0.34425 0.34442 0.34707 0.34863 0.35023 0.35079 0.35602 0.36068 0.37813 0.37941 0.38575 0.40174 0.47257 0.61404 0.62334 0.78838 1.08354 Angle between quadratic step and forces= 82.32 degrees. 1 2 3 0.00138586 0.00000147 0.00000000 0.00000117 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.56566 2.78349 2.30125 2.86333 2.90723 2.86695 2.86481 2.87956 2.79884 2.04821 2.78324 2.04696 2.06823 2.06936 2.05972 2.06108 2.06819 2.06932 2.53745 2.05446 2.84666 2.84953 2.07189 2.07184 2.05980 2.06445 2.07229 2.07241 2.87343 2.75958 2.06210 2.84307 2.52873 2.27265 2.06901 2.05826 2.06893 2.83762 2.05713 2.90876 2.07002 2.06411 2.01597 2.06717 2.06708 2.06780 2.03680 2.06290 2.09987 2.08356 2.02414 1.97610 2.14628 1.97501 2.08306 1.97225 2.02463 2.07263 2.00284 2.10099 2.05859 1.99890 1.91075 1.92891 1.96432 1.88365 1.88548 1.88850 1.96714 1.91879 1.92034 1.88495 1.88834 1.88190 2.21328 2.01782 2.05209 2.14407 1.93132 2.20704 2.18162 2.10855 1.99302 1.92311 1.92110 1.98531 1.85705 1.88757 1.88479 1.95748 1.93165 1.93099 1.89156 1.89097 1.85777 1.90590 1.84995 1.89214 1.97960 1.92524 1.90782 2.01694 2.06567 2.19901 1.93807 1.95794 1.92389 1.88994 1.86761 1.88321 2.21990 2.05362 2.00778 1.93807 1.90072 1.94368 1.90316 1.91040 1.86600 1.93091 1.93467 1.93809 1.89118 1.88149 1.88568 3.13302 3.14368 3.17543 3.13940 0.20993 -2.89246 1.31689 -2.82779 -0.78128 -2.49072 0.08832 0.06220 2.64123 0.04755 2.50418 -2.41412 0.04250 1.60274 -2.60792 -0.49433 2.81391 -1.39675 0.71684 -0.99013 1.08240 -3.08720 0.64213 2.74596 -1.46712 -0.55816 1.54567 -2.66741 -3.06103 -0.95720 1.11290 2.42360 -0.17419 -0.05012 -2.64791 2.40166 -0.74101 -2.61734 0.52317 -0.16283 2.97768 1.98565 -1.11499 -3.08769 0.09485 -0.47244 2.71009 -0.00478 3.13738 3.13791 -0.00311 2.11858 -2.12186 -0.00419 -1.02354 1.01920 3.13687 -0.00045 2.11430 -2.11399 -3.14154 -1.02679 1.02811 0.96945 -2.11574 -1.08932 2.10867 3.04717 -0.03802 0.96154 3.07907 -1.10509 -2.24140 -0.12387 1.97516 3.07284 0.00085 -0.00586 -3.07785 -1.74725 2.44008 0.38658 1.32631 -0.76955 -2.82305 1.08982 -3.09495 -0.99868 -3.09896 -1.00054 1.09572 -1.06323 1.03520 3.13146 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 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-0.00053 -0.00053 -0.00054 -0.00051 -0.00031 -0.00049 -0.00030 -0.00050 -0.00031 -0.00227 -0.00224 -0.00228 -0.00248 -0.00244 -0.00249 -0.00020 -0.00011 0.00001 0.00010 0.00253 0.00246 0.00241 0.00244 0.00237 0.00232 -0.00010 -0.00008 -0.00008 0.00001 0.00002 0.00003 0.00003 0.00004 0.00005 2.56563 2.78351 2.30125 2.86328 2.90723 2.86694 2.86483 2.87963 2.79883 2.04820 2.78322 2.04696 2.06823 2.06935 2.05973 2.06108 2.06819 2.06931 2.53745 2.05446 2.84666 2.84952 2.07190 2.07183 2.05980 2.06445 2.07229 2.07241 2.87338 2.75957 2.06209 2.84307 2.52875 2.27264 2.06899 2.05827 2.06895 2.83766 2.05712 2.90880 2.06998 2.06413 2.01597 2.06715 2.06708 2.06780 2.03690 2.06287 2.09987 2.08355 2.02412 1.97612 2.14632 1.97501 2.08307 1.97220 2.02462 2.07276 2.00278 2.10100 2.05852 1.99891 1.91075 1.92890 1.96431 1.88366 1.88549 1.88849 1.96711 1.91878 1.92034 1.88495 1.88836 1.88192 2.21326 2.01783 2.05210 2.14409 1.93131 2.20704 2.18162 2.10855 1.99302 1.92311 1.92109 1.98533 1.85704 1.88757 1.88480 1.95748 1.93165 1.93100 1.89156 1.89097 1.85777 1.90584 1.84994 1.89218 1.97967 1.92524 1.90779 2.01699 2.06572 2.19890 1.93810 1.95792 1.92388 1.88996 1.86760 1.88319 2.21973 2.05363 2.00793 1.93805 1.90080 1.94362 1.90319 1.91034 1.86603 1.93089 1.93466 1.93809 1.89120 1.88148 1.88569 3.13307 3.14367 3.17546 3.13934 0.20936 -2.89304 1.31724 -2.82740 -0.78091 -2.49072 0.08840 0.06220 2.64131 0.04752 2.50426 -2.41415 0.04259 1.60239 -2.60826 -0.49469 2.81360 -1.39706 0.71651 -0.99047 1.08206 -3.08755 0.64194 2.74575 -1.46731 -0.55839 1.54543 -2.66764 -3.06124 -0.95743 1.11269 2.42341 -0.17430 -0.05023 -2.64793 2.40158 -0.74107 -2.61741 0.52313 -0.16300 2.97754 1.98584 -1.11482 -3.08748 0.09505 -0.47235 2.71018 -0.00468 3.13737 3.13798 -0.00315 2.11731 -2.12315 -0.00547 -1.02472 1.01800 3.13569 -0.00089 2.11386 -2.11443 3.14112 -1.02732 1.02757 0.96894 -2.11606 -1.08982 2.10837 3.04667 -0.03833 0.95927 3.07683 -1.10737 -2.24388 -0.12632 1.97267 3.07264 0.00073 -0.00585 -3.07775 -1.74472 2.44253 0.38899 1.32875 -0.76719 -2.82073 1.08972 -3.09503 -0.99876 -3.09895 -1.00051 1.09575 -1.06320 1.03524 3.13151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.007224 0.001386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.582886e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 616 A 596 A 596 928 616 75 75 1555.2070851055 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464464329 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.262694 0.000000 3.472779 3.199718 0.000000 3.753481 2.987794 1.515208 0.000000 2.328809 2.404907 1.538440 1.523797 0.000000 3.872377 3.177452 1.517126 2.601878 2.637908 0.000000 4.372514 4.627825 1.515994 2.629235 2.589980 2.532517 0.000000 4.840163 4.304100 2.632900 1.481084 2.593836 3.899375 3.088167 0.000000 1.357691 1.217767 2.591510 2.600205 1.472827 2.992012 3.824464 3.836568 0.000000 5.989592 5.131413 3.803121 2.525836 3.819455 4.864324 4.270962 1.342759 4.893344 0.000000 6.531334 5.163333 4.422824 3.094555 4.514534 5.101946 5.194628 2.528323 5.279028 1.506387 0.000000 7.157888 6.531486 5.043864 3.894865 5.024815 6.217618 5.182412 2.480114 6.186748 1.507904 2.530737 0.000000 1.472957 2.706911 4.660967 4.994767 3.686843 4.671714 5.628561 6.189697 2.410406 7.270486 7.632493 8.503133 0.000000 2.440256 3.176977 4.714534 5.394017 4.206364 4.284077 5.621032 6.742744 3.054575 7.853656 8.133567 9.174558 1.520556 0.000000 2.342533 4.060327 5.746594 6.087965 4.660488 5.930956 6.495536 7.122349 3.585789 8.241563 8.748808 9.343248 1.460305 2.491973 0.000000 2.947080 4.145872 4.642746 5.660021 4.409571 4.245865 5.166961 6.931900 3.679262 8.157747 8.626639 9.398452 2.559256 1.504488 3.084955 0.000000 3.462964 3.371095 5.310166 5.893919 4.952157 4.573458 6.381314 7.325173 3.703795 8.310638 8.355367 9.719283 2.456702 1.338148 3.505403 2.533868 0.000000 4.770232 4.479999 5.956936 6.717990 5.945152 4.901308 6.930882 8.190000 4.870808 9.145547 9.097547 10.591725 3.901817 2.544535 4.868686 3.130096 1.501603 0.000000 3.395834 5.226149 6.764721 7.108525 5.643865 7.035352 7.372097 8.035099 4.690544 9.164819 9.757802 10.170156 2.662556 3.541120 1.202632 3.886120 4.525147 5.800319 0.000000 5.201005 4.364410 5.475597 6.215807 5.773452 4.177877 6.501075 7.687292 4.904391 8.523012 8.323685 10.000776 4.686826 3.454796 5.894976 3.940040 2.506788 1.539251 6.947457 0.000000 4.030744 2.617737 2.182295 1.083864 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9.939457 10.290125 4.695840 4.759930 6.479450 7.192569 6.725536 4.249615 5.937306 4.952142 2.300382 3.786037 3.782751 4.336905 0.000000 8.022144 7.279459 5.569378 4.539846 5.799486 6.616873 5.599865 3.205856 6.992787 2.154991 2.791688 1.096607 9.358575 9.918624 10.263711 10.092548 10.405556 11.170956 11.126151 10.458042 4.835626 5.871986 6.485280 7.572150 6.862111 5.196844 6.675629 5.331808 3.410032 3.132914 2.590075 3.799472 1.775229 0.000000 7.562236 6.871805 5.831304 4.537372 5.592493 6.993051 6.111986 3.205394 6.607845 2.154569 2.791710 1.096672 8.854827 9.652490 9.646862 10.002058 10.167955 11.120786 10.437833 10.576787 4.774020 5.572354 7.118980 7.926787 7.078620 5.596293 7.164332 6.146279 3.411224 2.594100 3.129163 3.801475 1.774906 1.756715 0.000000 2.091812 2.433027 5.062539 5.128169 4.014334 5.021813 6.216983 6.321754 2.579412 7.260132 7.442957 8.528796 1.091214 2.157452 2.092154 3.485623 2.539826 4.034921 3.191238 4.738376 4.986694 4.407855 6.080524 4.872821 4.511515 6.513288 6.183945 7.123529 6.637083 7.694615 8.395136 6.712385 8.623641 9.394283 8.775441 0.000000 3.255587 4.877166 5.360881 6.338481 4.962191 5.174844 5.728031 7.503436 4.274512 8.770401 9.354416 9.924980 2.800548 2.155262 2.766040 1.094871 3.285663 3.958270 3.261881 4.948661 6.669511 4.995298 6.084702 4.327348 5.344120 6.123191 5.035792 6.631117 7.430386 9.947831 10.131697 8.715935 9.709433 10.673470 10.500416 3.817101 0.000000 3.963089 4.840452 5.170213 6.307587 5.199131 4.500000 5.628762 7.624883 4.521998 8.825523 9.218827 10.101961 3.503512 2.164979 4.053516 1.089183 2.706244 2.732776 4.788740 3.524860 6.474785 5.539486 5.243037 3.517237 4.619156 6.305424 4.918142 6.327789 7.723486 9.911967 9.873080 8.461158 10.015648 10.721610 10.759240 4.310408 1.770135 0.000000 2.655739 3.888409 3.710172 4.845444 3.621027 3.466923 4.098579 6.053583 3.215368 7.314918 7.884063 8.510302 2.849361 2.145070 3.507399 1.094828 3.198275 3.798119 4.355031 4.245827 5.209877 3.831278 4.353320 2.610779 3.789274 4.648987 3.451214 4.945191 6.048047 8.580483 8.580283 7.249693 8.348225 9.173028 9.174580 3.801523 1.760273 1.765786 0.000000 3.659205 3.137034 5.648441 5.963751 5.128195 4.987474 6.875183 7.367159 3.747025 8.237830 8.149277 9.658571 2.592815 2.080456 3.675590 3.492042 1.088586 2.196224 4.704979 2.945483 5.582165 5.809879 5.873385 4.699735 4.283848 7.471796 6.740631 7.590871 7.854533 8.514335 8.946389 7.222955 9.889911 10.371473 10.003423 2.197923 4.161078 3.782969 4.071198 0.000000 5.582046 5.198008 6.974210 7.636739 6.885239 5.914200 8.000820 9.110219 5.712539 10.012043 9.870832 11.474463 4.535691 3.316953 5.377516 4.035675 2.126146 1.095406 6.218309 2.160898 7.266464 7.594462 6.548971 5.350177 5.344612 8.789456 7.645176 8.556561 9.588092 10.376620 10.510929 8.879191 11.705348 12.063512 11.949286 4.496668 4.724639 3.630901 4.809943 2.438819 0.000000 5.051266 5.149824 6.176885 7.130404 6.261955 5.138340 6.943850 8.575477 5.320053 9.618511 9.698610 11.024154 4.236530 2.738218 5.012678 2.784811 2.154747 1.092281 5.829574 2.163908 6.983982 6.859498 5.757425 4.326732 4.880431 7.752119 6.406715 7.502452 8.904354 10.337728 10.307531 8.785168 11.124069 11.591856 11.621078 4.610410 3.515409 2.067375 3.523520 3.079574 1.757612 0.000000 4.394219 6.271414 7.711990 8.055061 6.576597 8.038665 8.218569 8.901341 5.703091 10.032071 10.685144 10.960432 3.729259 4.536926 2.269436 4.742264 5.493074 6.700830 1.066806 7.918091 8.373629 6.253875 9.105424 7.547331 7.979965 8.170523 7.828430 9.292454 8.716157 10.921987 11.680007 10.206547 10.667250 11.939020 11.199148 4.213556 3.965380 5.580122 5.225650 5.676148 7.054027 6.654691 0.000000 4.755597 3.999651 4.537276 5.414382 5.018009 3.183122 5.478441 6.863936 4.366874 7.746334 7.651001 9.196507 4.535936 3.348009 5.795493 3.572930 2.784849 2.180037 6.882543 1.093899 5.107087 5.875335 3.586680 2.687400 2.779418 6.431474 5.224676 5.804694 7.377863 8.377148 8.120217 6.699825 9.441090 9.623082 9.843343 4.744256 4.650433 3.214240 3.611769 3.369209 3.073504 2.514226 7.875973 0.000000 6.252216 5.427917 6.296389 7.105324 6.745471 4.900807 7.217486 8.556192 5.959557 9.357385 9.105419 10.830420 5.724419 4.413522 6.870095 4.716949 3.458449 2.182717 7.874393 1.093851 6.683221 7.607814 5.147330 4.418137 4.417461 8.190796 6.917644 7.473494 9.121344 9.781645 9.518373 8.094914 11.138007 11.216525 11.443591 5.798690 5.686491 4.099302 5.041430 3.907687 2.489956 2.507220 8.808306 1.773918 0.000000 5.295239 4.031048 5.556325 6.041633 5.754562 4.310402 6.755352 7.497474 4.812111 8.204452 7.841040 9.706901 4.797637 3.824094 6.098365 4.611361 2.750438 2.185469 7.201431 1.094234 5.460012 6.697947 4.743353 4.129480 3.510500 7.635324 6.677050 7.103694 8.168055 8.395960 8.351779 6.794842 10.096001 10.162803 10.201907 4.610036 5.617701 4.390204 4.869168 2.774538 2.527835 3.078778 8.204239 1.768006 1.770665 0.000000 C18H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.071,1.5132,-.0669;-.2913,-.0576,-1.4968;1.4072,-.5859,1.1629;2.2886,-.159,.0067;1.0609,.6748,.3522;.5607,-1.8339,.9962;1.8548,-.3538,2.5926;3.6376,.4231,.1937;-.1248,.652,-.5213;4.7417,.1396,-.516;4.8089,-.8479,-1.6516;6.0519,.8209,-.2112;-2.4229,1.3702,-.6338;-3.0963,.1528,-.0201;-3.1148,2.6234,-.3452;-3.1674,.1388,1.4827;-3.5066,-.8253,-.8359;-4.1148,-2.1405,-.4421;-3.7201,3.6372,-.1167;-3.0698,-3.2696,-.4914;2.1521,-.7666,-.8804;1.2135,1.6089,.879;1.1159,-2.703,1.3625;-.362,-1.7526,1.5803;.2904,-2.0197,-.0432;2.3941,.5859,2.7177;.9857,-.3361,3.2575;2.5091,-1.1695,2.9178;3.7269,1.1554,.9922;5.146,-.3486,-2.5677;5.5506,-1.6246,-1.4314;3.8592,-1.3394,-1.8627;5.9655,1.5287,.6164;6.8219,.0829,.0439;6.4201,1.362,-1.0912;-2.3325,1.2485,-1.7144;-3.6516,1.0447,1.8618;-3.7138,-.7243,1.8605;-2.1595,.1121,1.9092;-3.3351,-.6983,-1.9034;-4.9292,-2.3767,-1.1355;-4.5523,-2.0931,.5576;-4.2547,4.5381,.085;-2.2644,-3.081,.2245;-3.5266,-4.2337,-.2499;-2.6215,-3.3468,-1.4866; 0.5201315 0.1666294 0.1485439 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 NBasis= 596 RedAO= T EigKep= 1.81D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.46D-07 NBFU= 595 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= 610 609 609 610 610 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.201554066727 -852.201554066740 -0.000000000014 -852.201554067 2 8.482837169421e+02 -5.092046451327e+03 1.836383942610e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 14283 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.90D-14 1.00D-09 XBig12= 1.94D+02 5.86D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.90D-14 1.00D-09 XBig12= 2.62D+01 1.08D+00. 138 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 3.63D-01 7.70D-02. 138 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 1.39D-03 3.23D-03. 138 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 2.99D-06 1.08D-04. 105 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 4.50D-09 5.92D-06. 31 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 6.03D-12 2.38D-07. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 7.86D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 829 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.270 -14.570 321.518 -12.388 23.798 293.647 324.272 -19.603 323.353 -13.517 29.373 294.772 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT85066.100S 2024-10-10T17:41:34.000 -19.17632 -19.12300 -10.31403 -10.26299 -10.19851 -10.18721 -10.18675 -10.18407 -10.18253 -10.17851 -10.17525 -10.17060 -10.16498 -10.16055 -10.15899 -10.15629 -10.15530 -10.15490 -10.15483 -10.15391 -1.11493 -1.03126 -0.88461 -0.83778 -0.80593 -0.79106 -0.75414 -0.73999 -0.72360 -0.69635 -0.68893 -0.68621 -0.68349 -0.64406 -0.61452 -0.56877 -0.55229 -0.54338 -0.53682 -0.52917 -0.50175 -0.49810 -0.49680 -0.47405 -0.46768 -0.45590 -0.44508 -0.43537 -0.42937 -0.42439 -0.41957 -0.41042 -0.40862 -0.39742 -0.39040 -0.38481 -0.37986 -0.37828 -0.37793 -0.37300 -0.36898 -0.36653 -0.36214 -0.35137 -0.34527 -0.33301 -0.32932 -0.32056 -0.31926 -0.30748 -0.29498 -0.28629 -0.27949 -0.25034 -0.22715 -0.01739 -0.01535 0.00310 0.01116 0.01338 0.01527 0.01818 0.02347 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.071604 -0.340416 0.211833 0.727337 -0.268820 -0.622259 -0.587043 -0.204692 -0.271038 0.165471 -0.772027 -0.642810 -0.323555 0.903014 0.150054 -0.786623 -0.384733 -0.408804 -0.387138 -0.518720 0.170001 0.195277 0.165053 0.160352 0.154125 0.152187 0.162770 0.161444 0.138687 0.162674 0.163773 0.151460 0.150924 0.160055 0.158359 0.224180 0.173332 0.157916 0.179675 0.159239 0.156609 0.159418 0.210381 0.153445 0.152974 0.155052 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C 0.071604 -0.340416 0.211833 0.897339 -0.073543 -0.142728 -0.110641 -0.066006 -0.271038 0.165471 -0.294120 -0.173472 -0.099374 0.903014 0.150054 -0.275701 -0.225494 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.069,-1.4271,-.3097;-.2659,-.2649,1.4578;1.467,.8452,-.9923;2.3284,.132,.03;1.085,-.5646,-.5091;.6478,2.0367,-.5331;1.9214,.9523,-2.4346;3.6653,-.4208,-.2875;-.1073,-.7234,.3409;4.7694,-.3428,.4727;4.8494,.3412,1.8125;6.0663,-.9626,.017;-2.4222,-1.3916,.271;-3.0622,-.0465,-.0342;-3.14,-2.5217,-.3121;-3.1201,.3295,-1.4898;-3.457,.7168,.9915;-4.0316,2.1024,.9234;-3.7663,-3.4361,-.7791;-2.9616,3.161,1.2455;2.1982,.5119,1.0367;1.2207,-1.3483,-1.2444;1.2258,2.9547,-.6783;-.2715,2.1205,-1.1222;.3729,1.9741,.5198;2.4401,.0573,-2.7802;1.0578,1.1158,-3.0868;2.5969,1.806,-2.5525;3.7447,-.942,-1.2383;5.1672,-.3714,2.5827;5.6106,1.1299,1.7874;3.9094,.7906,2.1327;5.9708,-1.4487,-.9567;6.8551,-.2038,-.0513;6.4144,-1.7079,.7422;-2.3383,-1.5351,1.3495;-3.6216,-.4469,-2.0767;-3.6434,1.2711,-1.6508;-2.1082,.4334,-1.8945;-3.2978,.3331,1.9977;-4.8464,2.1849,1.6509;-4.4615,2.307,-.0597;-4.3196,-4.249,-1.1928;-2.1546,3.1302,.5076;-3.3942,4.1656,1.2413;-2.5202,2.9861,2.2313; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Empenthrin_EZ CONF57 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 616 A 596 A 596 928 616 75 75 1555.2070851055 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464464329 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.262694 0.000000 3.472779 3.199718 0.000000 3.753481 2.987794 1.515208 0.000000 2.328809 2.404907 1.538440 1.523797 0.000000 3.872377 3.177452 1.517126 2.601878 2.637908 0.000000 4.372514 4.627825 1.515994 2.629235 2.589980 2.532517 0.000000 4.840163 4.304100 2.632900 1.481084 2.593836 3.899375 3.088167 0.000000 1.357691 1.217767 2.591510 2.600205 1.472827 2.992012 3.824464 3.836568 0.000000 5.989592 5.131413 3.803121 2.525836 3.819455 4.864324 4.270962 1.342759 4.893344 0.000000 6.531334 5.163333 4.422824 3.094555 4.514534 5.101946 5.194628 2.528323 5.279028 1.506387 0.000000 7.157888 6.531486 5.043864 3.894865 5.024815 6.217618 5.182412 2.480114 6.186748 1.507904 2.530737 0.000000 1.472957 2.706911 4.660967 4.994767 3.686843 4.671714 5.628561 6.189697 2.410406 7.270486 7.632493 8.503133 0.000000 2.440256 3.176977 4.714534 5.394017 4.206364 4.284077 5.621032 6.742744 3.054575 7.853656 8.133567 9.174558 1.520556 0.000000 2.342533 4.060327 5.746594 6.087965 4.660488 5.930956 6.495536 7.122349 3.585789 8.241563 8.748808 9.343248 1.460305 2.491973 0.000000 2.947080 4.145872 4.642746 5.660021 4.409571 4.245865 5.166961 6.931900 3.679262 8.157747 8.626639 9.398452 2.559256 1.504488 3.084955 0.000000 3.462964 3.371095 5.310166 5.893919 4.952157 4.573458 6.381314 7.325173 3.703795 8.310638 8.355367 9.719283 2.456702 1.338148 3.505403 2.533868 0.000000 4.770232 4.479999 5.956936 6.717990 5.945152 4.901308 6.930882 8.190000 4.870808 9.145547 9.097547 10.591725 3.901817 2.544535 4.868686 3.130096 1.501603 0.000000 3.395834 5.226149 6.764721 7.108525 5.643865 7.035352 7.372097 8.035099 4.690544 9.164819 9.757802 10.170156 2.662556 3.541120 1.202632 3.886120 4.525147 5.800319 0.000000 5.201005 4.364410 5.475597 6.215807 5.773452 4.177877 6.501075 7.687292 4.904391 8.523012 8.323685 10.000776 4.686826 3.454796 5.894976 3.940040 2.506788 1.539251 6.947457 0.000000 4.030744 2.617737 2.182295 1.083864 2.188027 2.681964 3.510037 2.185393 2.706527 2.767678 2.767688 4.263412 5.055413 5.397271 6.286377 5.890737 5.659089 6.430626 7.379589 5.803773 0.000000 2.474362 3.268917 2.221645 2.245548 1.083205 3.506105 2.683361 2.784319 2.160363 4.068566 5.036541 5.021959 3.945729 4.637101 4.611073 4.660263 5.580782 6.647840 5.426320 6.635073 3.101509 0.000000 4.960040 4.141773 2.146352 3.112148 3.526169 1.094459 2.752797 4.183054 4.042786 4.975523 5.115160 6.265723 5.753209 5.273476 7.013276 5.141729 5.452127 5.561695 8.110050 4.612747 3.139118 4.340111 0.000000 3.725787 3.513810 2.159962 3.470068 3.070100 1.095057 2.809880 4.759532 3.202361 5.832859 6.164537 7.139364 4.347597 3.697063 5.516828 3.384934 4.072641 4.280639 6.573187 3.731654 3.653430 3.778104 1.770518 0.000000 3.786245 2.510275 2.181240 2.730858 2.830341 1.089959 3.488573 4.150576 2.745775 4.969885 4.937246 6.425885 4.382111 4.023738 5.765930 4.352567 4.058596 4.424878 6.934747 3.613023 2.395171 3.856153 1.767572 1.769992 0.000000 4.540986 5.038581 2.182761 2.813406 2.716797 3.489986 1.090675 2.818386 4.103632 4.020842 5.194007 4.691853 5.920405 6.150390 6.624295 5.714526 7.031172 7.731926 7.397794 7.417327 3.851474 2.412776 3.779866 3.789222 4.340211 0.000000 4.324542 4.930736 2.151195 3.506672 3.077151 2.745480 1.094440 4.122640 4.060639 5.345417 6.243284 6.248017 5.447235 5.257788 6.209087 4.541386 6.097221 6.554216 7.022585 6.253537 4.320666 3.081027 3.034893 2.576030 3.770049 1.767792 0.000000 5.377923 5.344860 2.152764 3.089354 3.475820 2.816079 1.095035 3.351218 4.699182 4.299946 5.125676 5.128783 6.586995 6.465281 7.527400 5.999514 7.099088 7.490480 8.432952 6.867094 3.836184 3.681740 2.590751 3.220567 3.796494 1.770452 1.769352 0.000000 4.926401 4.879817 2.905599 2.183501 2.783564 4.354393 2.888592 1.087175 4.168874 2.082433 3.489112 2.639295 6.364803 6.970386 7.124140 6.986140 7.719373 8.626278 7.927579 8.244817 3.111439 2.556546 4.673598 5.051899 4.792017 2.253440 3.856243 3.255190 0.000000 6.954935 5.549391 5.286986 3.850749 5.124561 5.994344 6.120522 3.239766 5.741983 2.147355 1.096396 2.782283 7.998981 8.641624 9.056171 9.260492 8.837052 9.669110 10.025058 8.963393 3.462018 5.583582 6.101789 7.036693 5.722084 6.031708 7.158337 6.141520 4.116920 0.000000 7.453403 6.048784 4.997723 3.854466 5.350354 5.553046 5.609543 3.239401 6.182361 2.145880 1.096370 2.778605 8.554708 8.939824 9.711638 9.359834 9.111868 9.729597 10.740631 8.826146 3.548269 5.882587 5.351279 6.636701 5.454614 5.662614 6.669744 5.326767 4.114463 1.755829 0.000000 5.972327 4.359286 3.966633 2.711979 4.097965 4.392899 4.983854 2.717437 4.651584 2.186296 1.090000 3.493197 6.951081 7.348519 8.163571 7.921506 7.454709 8.139036 9.233667 7.322313 2.051200 4.817629 4.448272 5.462888 4.063150 5.180094 5.956563 4.970449 3.793763 1.770512 1.768707 0.000000 7.069551 6.791817 5.054520 4.091371 4.985341 6.376728 4.934297 2.611501 6.257298 2.170190 3.482790 1.092458 8.482538 9.187705 9.196473 9.278598 9.867628 10.779382 9.939457 10.290125 4.695840 4.759930 6.479450 7.192569 6.725536 4.249615 5.937306 4.952142 2.300382 3.786037 3.782751 4.336905 0.000000 8.022144 7.279459 5.569378 4.539846 5.799486 6.616873 5.599865 3.205856 6.992787 2.154991 2.791688 1.096607 9.358575 9.918624 10.263711 10.092548 10.405556 11.170956 11.126151 10.458042 4.835626 5.871986 6.485280 7.572150 6.862111 5.196844 6.675629 5.331808 3.410032 3.132914 2.590075 3.799472 1.775229 0.000000 7.562236 6.871805 5.831304 4.537372 5.592493 6.993051 6.111986 3.205394 6.607845 2.154569 2.791710 1.096672 8.854827 9.652490 9.646862 10.002058 10.167955 11.120786 10.437833 10.576787 4.774020 5.572354 7.118980 7.926787 7.078620 5.596293 7.164332 6.146279 3.411224 2.594100 3.129163 3.801475 1.774906 1.756715 0.000000 2.091812 2.433027 5.062539 5.128169 4.014334 5.021813 6.216983 6.321754 2.579412 7.260132 7.442957 8.528796 1.091214 2.157452 2.092154 3.485623 2.539826 4.034921 3.191238 4.738376 4.986694 4.407855 6.080524 4.872821 4.511515 6.513288 6.183945 7.123529 6.637083 7.694615 8.395136 6.712385 8.623641 9.394283 8.775441 0.000000 3.255587 4.877166 5.360881 6.338481 4.962191 5.174844 5.728031 7.503436 4.274512 8.770401 9.354416 9.924980 2.800548 2.155262 2.766040 1.094871 3.285663 3.958270 3.261881 4.948661 6.669511 4.995298 6.084702 4.327348 5.344120 6.123191 5.035792 6.631117 7.430386 9.947831 10.131697 8.715935 9.709433 10.673470 10.500416 3.817101 0.000000 3.963089 4.840452 5.170213 6.307587 5.199131 4.500000 5.628762 7.624883 4.521998 8.825523 9.218827 10.101961 3.503512 2.164979 4.053516 1.089183 2.706244 2.732776 4.788740 3.524860 6.474785 5.539486 5.243037 3.517237 4.619156 6.305424 4.918142 6.327789 7.723486 9.911967 9.873080 8.461158 10.015648 10.721610 10.759240 4.310408 1.770135 0.000000 2.655739 3.888409 3.710172 4.845444 3.621027 3.466923 4.098579 6.053583 3.215368 7.314918 7.884063 8.510302 2.849361 2.145070 3.507399 1.094828 3.198275 3.798119 4.355031 4.245827 5.209877 3.831278 4.353320 2.610779 3.789274 4.648987 3.451214 4.945191 6.048047 8.580483 8.580283 7.249693 8.348225 9.173028 9.174580 3.801523 1.760273 1.765786 0.000000 3.659205 3.137034 5.648441 5.963751 5.128195 4.987474 6.875183 7.367159 3.747025 8.237830 8.149277 9.658571 2.592815 2.080456 3.675590 3.492042 1.088586 2.196224 4.704979 2.945483 5.582165 5.809879 5.873385 4.699735 4.283848 7.471796 6.740631 7.590871 7.854533 8.514335 8.946389 7.222955 9.889911 10.371473 10.003423 2.197923 4.161078 3.782969 4.071198 0.000000 5.582046 5.198008 6.974210 7.636739 6.885239 5.914200 8.000820 9.110219 5.712539 10.012043 9.870832 11.474463 4.535691 3.316953 5.377516 4.035675 2.126146 1.095406 6.218309 2.160898 7.266464 7.594462 6.548971 5.350177 5.344612 8.789456 7.645176 8.556561 9.588092 10.376620 10.510929 8.879191 11.705348 12.063512 11.949286 4.496668 4.724639 3.630901 4.809943 2.438819 0.000000 5.051266 5.149824 6.176885 7.130404 6.261955 5.138340 6.943850 8.575477 5.320053 9.618511 9.698610 11.024154 4.236530 2.738218 5.012678 2.784811 2.154747 1.092281 5.829574 2.163908 6.983982 6.859498 5.757425 4.326732 4.880431 7.752119 6.406715 7.502452 8.904354 10.337728 10.307531 8.785168 11.124069 11.591856 11.621078 4.610410 3.515409 2.067375 3.523520 3.079574 1.757612 0.000000 4.394219 6.271414 7.711990 8.055061 6.576597 8.038665 8.218569 8.901341 5.703091 10.032071 10.685144 10.960432 3.729259 4.536926 2.269436 4.742264 5.493074 6.700830 1.066806 7.918091 8.373629 6.253875 9.105424 7.547331 7.979965 8.170523 7.828430 9.292454 8.716157 10.921987 11.680007 10.206547 10.667250 11.939020 11.199148 4.213556 3.965380 5.580122 5.225650 5.676148 7.054027 6.654691 0.000000 4.755597 3.999651 4.537276 5.414382 5.018009 3.183122 5.478441 6.863936 4.366874 7.746334 7.651001 9.196507 4.535936 3.348009 5.795493 3.572930 2.784849 2.180037 6.882543 1.093899 5.107087 5.875335 3.586680 2.687400 2.779418 6.431474 5.224676 5.804694 7.377863 8.377148 8.120217 6.699825 9.441090 9.623082 9.843343 4.744256 4.650433 3.214240 3.611769 3.369209 3.073504 2.514226 7.875973 0.000000 6.252216 5.427917 6.296389 7.105324 6.745471 4.900807 7.217486 8.556192 5.959557 9.357385 9.105419 10.830420 5.724419 4.413522 6.870095 4.716949 3.458449 2.182717 7.874393 1.093851 6.683221 7.607814 5.147330 4.418137 4.417461 8.190796 6.917644 7.473494 9.121344 9.781645 9.518373 8.094914 11.138007 11.216525 11.443591 5.798690 5.686491 4.099302 5.041430 3.907687 2.489956 2.507220 8.808306 1.773918 0.000000 5.295239 4.031048 5.556325 6.041633 5.754562 4.310402 6.755352 7.497474 4.812111 8.204452 7.841040 9.706901 4.797637 3.824094 6.098365 4.611361 2.750438 2.185469 7.201431 1.094234 5.460012 6.697947 4.743353 4.129480 3.510500 7.635324 6.677050 7.103694 8.168055 8.395960 8.351779 6.794842 10.096001 10.162803 10.201907 4.610036 5.617701 4.390204 4.869168 2.774538 2.527835 3.078778 8.204239 1.768006 1.770665 0.000000 C18H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.071,1.5132,-.0669;-.2913,-.0576,-1.4968;1.4072,-.5859,1.1629;2.2886,-.159,.0067;1.0609,.6748,.3522;.5607,-1.8339,.9962;1.8548,-.3538,2.5926;3.6376,.4231,.1937;-.1248,.652,-.5213;4.7417,.1396,-.516;4.8089,-.8479,-1.6516;6.0519,.8209,-.2112;-2.4229,1.3702,-.6338;-3.0963,.1528,-.0201;-3.1148,2.6234,-.3452;-3.1674,.1388,1.4827;-3.5066,-.8253,-.8359;-4.1148,-2.1405,-.4421;-3.7201,3.6372,-.1167;-3.0698,-3.2696,-.4914;2.1521,-.7666,-.8804;1.2135,1.6089,.879;1.1159,-2.703,1.3625;-.362,-1.7526,1.5803;.2904,-2.0197,-.0432;2.3941,.5859,2.7177;.9857,-.3361,3.2575;2.5091,-1.1695,2.9178;3.7269,1.1554,.9922;5.146,-.3486,-2.5677;5.5506,-1.6246,-1.4314;3.8592,-1.3394,-1.8627;5.9655,1.5287,.6164;6.8219,.0829,.0439;6.4201,1.362,-1.0912;-2.3325,1.2485,-1.7144;-3.6516,1.0447,1.8618;-3.7138,-.7243,1.8605;-2.1595,.1121,1.9092;-3.3351,-.6983,-1.9034;-4.9292,-2.3767,-1.1355;-4.5523,-2.0931,.5576;-4.2547,4.5381,.085;-2.2644,-3.081,.2245;-3.5266,-4.2337,-.2499;-2.6215,-3.3468,-1.4866; 0.5201315 0.1666294 0.1485439 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 NBasis= 596 RedAO= T EigKep= 1.81D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.46D-07 NBFU= 595 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= 611 611 611 611 611 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.201554066691 -852.201554067 1 8.482837177386e+02 -5.092046458192e+03 1.836383948678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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. PT847.600S 2024-10-10T17:45:21.000 -19.17632 -19.12300 -10.31403 -10.26299 -10.19851 -10.18721 -10.18675 -10.18407 -10.18253 -10.17851 -10.17525 -10.17060 -10.16498 -10.16055 -10.15899 -10.15629 -10.15530 -10.15490 -10.15483 -10.15391 -1.11493 -1.03126 -0.88461 -0.83778 -0.80593 -0.79106 -0.75414 -0.73999 -0.72360 -0.69635 -0.68893 -0.68621 -0.68349 -0.64406 -0.61452 -0.56877 -0.55229 -0.54338 -0.53682 -0.52917 -0.50175 -0.49810 -0.49680 -0.47405 -0.46768 -0.45590 -0.44508 -0.43537 -0.42937 -0.42439 -0.41957 -0.41042 -0.40862 -0.39742 -0.39040 -0.38481 -0.37986 -0.37828 -0.37793 -0.37300 -0.36898 -0.36653 -0.36214 -0.35137 -0.34527 -0.33301 -0.32932 -0.32056 -0.31926 -0.30748 -0.29498 -0.28629 -0.27949 -0.25034 -0.22715 -0.01739 -0.01535 0.00310 0.01116 0.01338 0.01527 0.01818 0.02347 0.02840 0.03181 0.03521 0.03729 0.04245 0.04436 0.04622 0.05321 0.05437 0.05685 0.05993 0.06121 0.06680 0.07265 0.07582 0.07763 0.08150 0.08430 0.08819 0.08846 0.09156 0.09512 0.09582 0.10416 0.10706 0.11183 0.11475 0.11772 0.12187 0.12343 0.12558 0.12734 0.13210 0.13440 0.13992 0.14160 0.14415 0.14475 0.15138 0.15191 0.15575 0.15910 0.16147 0.16333 0.16586 0.16797 0.17503 0.17647 0.18047 0.18772 0.18932 0.19383 0.19449 0.19590 0.19847 0.20060 0.20316 0.20339 0.21070 0.21161 0.21252 0.21963 0.22130 0.22319 0.22650 0.22932 0.23236 0.23488 0.23637 0.24093 0.24261 0.24542 0.24755 0.24883 0.25339 0.25551 0.25651 0.25891 0.26190 0.26219 0.26769 0.27124 0.27342 0.27572 0.28029 0.28607 0.28639 0.29110 0.29403 0.29679 0.29817 0.30489 0.30891 0.30954 0.31166 0.31773 0.32063 0.32336 0.33277 0.33558 0.34202 0.34886 0.35115 0.35525 0.36129 0.36277 0.37322 0.37729 0.37904 0.38099 0.38745 0.39492 0.39821 0.41005 0.41879 0.42164 0.42876 0.43155 0.43909 0.44681 0.44954 0.45802 0.46522 0.47134 0.48377 0.48626 0.49030 0.49647 0.50511 0.51100 0.52036 0.52635 0.52927 0.54148 0.54849 0.55412 0.55926 0.56690 0.56779 0.58045 0.58176 0.58764 0.60385 0.60531 0.61457 0.61697 0.62243 0.62729 0.62879 0.63591 0.63756 0.64311 0.65120 0.65277 0.65799 0.66834 0.67124 0.67593 0.67844 0.68143 0.68991 0.69248 0.69776 0.69833 0.70164 0.70596 0.70773 0.71130 0.71164 0.71391 0.71887 0.72187 0.72645 0.72827 0.73446 0.73688 0.73972 0.74554 0.75121 0.75322 0.75715 0.76931 0.77054 0.77311 0.78045 0.78732 0.78832 0.79308 0.79533 0.80307 0.81322 0.82095 0.82283 0.83091 0.84747 0.85257 0.85820 0.88382 0.88794 0.90578 0.91237 0.91601 0.92978 0.94349 0.94978 0.96041 0.97331 0.98661 0.99539 1.00378 1.01114 1.01472 1.02367 1.03691 1.05729 1.07184 1.08108 1.08820 1.08852 1.11496 1.11684 1.13099 1.13311 1.15315 1.16220 1.18043 1.18839 1.19882 1.20131 1.22558 1.23720 1.24640 1.25408 1.27448 1.27772 1.30099 1.31456 1.32596 1.33300 1.34395 1.35059 1.35744 1.37584 1.38818 1.39414 1.40112 1.41512 1.42324 1.43697 1.44584 1.45322 1.46398 1.46512 1.47250 1.47389 1.47761 1.48575 1.49055 1.49583 1.50653 1.51134 1.51933 1.52486 1.53527 1.53922 1.54447 1.55908 1.56849 1.57011 1.57698 1.58686 1.59219 1.59480 1.60077 1.60134 1.60501 1.61564 1.62338 1.62510 1.62681 1.63869 1.64011 1.65726 1.66417 1.67121 1.68307 1.69569 1.69787 1.70442 1.71215 1.71994 1.72386 1.72857 1.73213 1.74113 1.74310 1.75952 1.76414 1.76951 1.77458 1.77837 1.78369 1.79398 1.80195 1.80556 1.81400 1.82200 1.82746 1.83888 1.85913 1.86347 1.86570 1.87450 1.88877 1.90048 1.90853 1.92204 1.93075 1.93655 1.95266 1.96710 1.97781 1.98533 1.99157 2.00914 2.01516 2.02991 2.04595 2.04845 2.05724 2.06485 2.07688 2.08769 2.10451 2.11143 2.11879 2.12425 2.12968 2.13948 2.14867 2.15736 2.17191 2.17600 2.18584 2.19520 2.20881 2.22165 2.23387 2.25594 2.27853 2.29500 2.31893 2.32945 2.34179 2.35247 2.37098 2.37877 2.39372 2.40262 2.42619 2.44329 2.45142 2.45748 2.46796 2.47267 2.48174 2.48460 2.48949 2.50385 2.51044 2.51820 2.52769 2.53219 2.53839 2.54719 2.55155 2.55462 2.56148 2.56582 2.57333 2.57899 2.58829 2.59957 2.60590 2.61760 2.61829 2.62495 2.63257 2.63901 2.65329 2.65427 2.66784 2.67817 2.68429 2.69161 2.69303 2.70406 2.71167 2.72339 2.73429 2.73607 2.74971 2.76122 2.76551 2.77551 2.77705 2.79642 2.81177 2.81364 2.82937 2.84494 2.85792 2.86214 2.86841 2.87209 2.88695 2.90417 2.91006 2.92201 2.93604 2.95360 2.97056 2.98032 2.98999 2.99697 3.01644 3.02229 3.03508 3.04649 3.05822 3.07319 3.09244 3.09873 3.10662 3.11479 3.13437 3.13663 3.16547 3.17026 3.20423 3.21621 3.22718 3.25785 3.28611 3.30241 3.31558 3.33048 3.35876 3.37952 3.42074 3.43460 3.46311 3.57792 3.58473 3.63568 3.66361 3.69094 3.70660 3.72160 3.76923 3.80787 3.81766 3.82143 3.82378 3.83125 3.83238 3.83616 3.84425 3.84688 3.85840 3.86193 3.90493 3.92475 4.03536 4.08667 4.10370 4.15254 4.19210 4.23069 4.27884 4.29312 4.32155 4.40450 4.45012 4.56116 4.60062 5.13054 5.13206 5.28281 5.38817 5.65258 5.90285 23.55394 23.69918 23.72478 23.80675 23.84557 23.87807 23.89775 23.90192 23.94108 23.97993 23.98712 23.99736 23.99958 24.00796 24.01353 24.25072 24.27419 25.13042 49.94142 50.02138 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.071604 -0.340416 0.211833 0.727337 -0.268820 -0.622259 -0.587043 -0.204692 -0.271038 0.165471 -0.772027 -0.642809 -0.323555 0.903014 0.150054 -0.786623 -0.384733 -0.408804 -0.387139 -0.518720 0.170001 0.195277 0.165053 0.160352 0.154125 0.152187 0.162770 0.161444 0.138687 0.162674 0.163773 0.151460 0.150924 0.160055 0.158359 0.224180 0.173332 0.157916 0.179675 0.159239 0.156609 0.159418 0.210381 0.153445 0.152974 0.155052 -0.00000 0.2874 -0.8650 2.6654 2.8169 -108.1523 -118.1013 -123.9526 0.0418 -1.0314 0.7928 8.5831 -1.3659 -7.2172 0.0418 -1.0314 0.7928 22.0977 27.8674 2.5287 -39.1313 8.5895 -7.9924 0.9197 -2.7013 5.7817 0.3913 -7558.0045 -1851.6233 -1040.6152 -60.1808 -101.5775 -190.0040 30.7756 2.1636 -0.4475 -1422.0603 -1449.4551 -523.1938 46.6563 -11.1581 26.7121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON31 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Empenthrin_EZ CONF57 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.2015541 RMSD=1.490e-09 Dipole=0.1298297,0.5792593,-0.9358619 Quadrupole=6.3617559,-1.5261047,-4.8356512,-0.4104442,0.805828,1.5160288 PG=C01 [X(C18H26O2)] 0 -1.0690092501 -1.4270836743 -0.3097256178 0 -0.2659380734 -0.2649170203 1.4578237446 0 1.466967321 0.8451754416 -0.992263336 0 2.3284320278 0.1319509244 0.0300108435 0 1.0849885204 -0.5645902769 -0.5090951007 0 0.6478001565 2.0367263909 -0.5330856449 0 1.9213745133 0.952302836 -2.4345792611 0 3.6653348453 -0.4207703351 -0.2874775745 0 -0.1073135932 -0.7233745879 0.3408588946 0 4.7694272017 -0.3428090116 0.4727220704 0 4.8494138473 0.3412283686 1.8124591125 0 6.066317063 -0.962590441 0.0169560585 0 -2.4221852083 -1.391615507 0.271014753 0 -3.0622493805 -0.0465309998 -0.0341987413 0 -3.1400431978 -2.521741304 -0.3120681547 0 -3.1201487841 0.3294920095 -1.4897876153 0 -3.4570430681 0.7167705619 0.9915440541 0 -4.0316418953 2.1024124178 0.9233912443 0 -3.766294278 -3.4360619819 -0.7791350004 0 -2.961567021 3.16095002 1.2454658444 0 2.1981556765 0.5119002342 1.0367025436 0 1.2206743772 -1.3483314967 -1.2443998972 0 1.2257890287 2.9547007348 -0.6783173989 0 -0.2714601064 2.1204841603 -1.1222331356 0 0.3729240002 1.9741494787 0.5197860485 0 2.440119952 0.0572994098 -2.7801863754 0 1.0578344925 1.1157754751 -3.0867857159 0 2.5968941094 1.80603859 -2.552520205 0 3.7447100487 -0.941965738 -1.2382694278 0 5.1672024403 -0.371367212 2.5827200554 0 5.6105967143 1.1298979691 1.7873959764 0 3.9094307303 0.7906271831 2.1327281617 0 5.9708412937 -1.4487354398 -0.956703145 0 6.8551120349 -0.2038479559 -0.051297237 0 6.4144368209 -1.7079026674 0.742222202 0 -2.3382611924 -1.5350988896 1.3494939679 0 -3.6215985283 -0.4468917338 -2.0767447485 0 -3.6434229369 1.2710826789 -1.6507579183 0 -2.1081964089 0.4334282633 -1.8945075965 0 -3.297752612 0.333063332 1.9977327162 0 -4.8463591846 2.1849263714 1.6509496755 0 -4.4615402589 2.3070143842 -0.059667012 0 -4.3196027275 -4.248956004 -1.192811753 0 -2.1546188295 3.1302396625 0.5075595974 0 -3.3941552395 4.1656187969 1.2412667546 0 -2.5201753467 2.9861479396 2.2313488985 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.069,-1.4271,-.3097;-.2659,-.2649,1.4578;1.467,.8452,-.9923;2.3284,.132,.03;1.085,-.5646,-.5091;.6478,2.0367,-.5331;1.9214,.9523,-2.4346;3.6653,-.4208,-.2875;-.1073,-.7234,.3409;4.7694,-.3428,.4727;4.8494,.3412,1.8125;6.0663,-.9626,.017;-2.4222,-1.3916,.271;-3.0622,-.0465,-.0342;-3.14,-2.5217,-.3121;-3.1201,.3295,-1.4898;-3.457,.7168,.9915;-4.0316,2.1024,.9234;-3.7663,-3.4361,-.7791;-2.9616,3.161,1.2455;2.1982,.5119,1.0367;1.2207,-1.3483,-1.2444;1.2258,2.9547,-.6783;-.2715,2.1205,-1.1222;.3729,1.9741,.5198;2.4401,.0573,-2.7802;1.0578,1.1158,-3.0868;2.5969,1.806,-2.5525;3.7447,-.942,-1.2383;5.1672,-.3714,2.5827;5.6106,1.1299,1.7874;3.9094,.7906,2.1327;5.9708,-1.4487,-.9567;6.8551,-.2038,-.0513;6.4144,-1.7079,.7422;-2.3383,-1.5351,1.3495;-3.6216,-.4469,-2.0767;-3.6434,1.2711,-1.6508;-2.1082,.4334,-1.8945;-3.2978,.3331,1.9977;-4.8464,2.1849,1.6509;-4.4615,2.307,-.0597;-4.3196,-4.249,-1.1928;-2.1546,3.1302,.5076;-3.3942,4.1656,1.2413;-2.5202,2.9861,2.2313; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Empenthrin_EZ CONF57 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 616 A 596 A 596 928 616 75 75 1555.2070851055 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464464329 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.262694 0.000000 3.472779 3.199718 0.000000 3.753481 2.987794 1.515208 0.000000 2.328809 2.404907 1.538440 1.523797 0.000000 3.872377 3.177452 1.517126 2.601878 2.637908 0.000000 4.372514 4.627825 1.515994 2.629235 2.589980 2.532517 0.000000 4.840163 4.304100 2.632900 1.481084 2.593836 3.899375 3.088167 0.000000 1.357691 1.217767 2.591510 2.600205 1.472827 2.992012 3.824464 3.836568 0.000000 5.989592 5.131413 3.803121 2.525836 3.819455 4.864324 4.270962 1.342759 4.893344 0.000000 6.531334 5.163333 4.422824 3.094555 4.514534 5.101946 5.194628 2.528323 5.279028 1.506387 0.000000 7.157888 6.531486 5.043864 3.894865 5.024815 6.217618 5.182412 2.480114 6.186748 1.507904 2.530737 0.000000 1.472957 2.706911 4.660967 4.994767 3.686843 4.671714 5.628561 6.189697 2.410406 7.270486 7.632493 8.503133 0.000000 2.440256 3.176977 4.714534 5.394017 4.206364 4.284077 5.621032 6.742744 3.054575 7.853656 8.133567 9.174558 1.520556 0.000000 2.342533 4.060327 5.746594 6.087965 4.660488 5.930956 6.495536 7.122349 3.585789 8.241563 8.748808 9.343248 1.460305 2.491973 0.000000 2.947080 4.145872 4.642746 5.660021 4.409571 4.245865 5.166961 6.931900 3.679262 8.157747 8.626639 9.398452 2.559256 1.504488 3.084955 0.000000 3.462964 3.371095 5.310166 5.893919 4.952157 4.573458 6.381314 7.325173 3.703795 8.310638 8.355367 9.719283 2.456702 1.338148 3.505403 2.533868 0.000000 4.770232 4.479999 5.956936 6.717990 5.945152 4.901308 6.930882 8.190000 4.870808 9.145547 9.097547 10.591725 3.901817 2.544535 4.868686 3.130096 1.501603 0.000000 3.395834 5.226149 6.764721 7.108525 5.643865 7.035352 7.372097 8.035099 4.690544 9.164819 9.757802 10.170156 2.662556 3.541120 1.202632 3.886120 4.525147 5.800319 0.000000 5.201005 4.364410 5.475597 6.215807 5.773452 4.177877 6.501075 7.687292 4.904391 8.523012 8.323685 10.000776 4.686826 3.454796 5.894976 3.940040 2.506788 1.539251 6.947457 0.000000 4.030744 2.617737 2.182295 1.083864 2.188027 2.681964 3.510037 2.185393 2.706527 2.767678 2.767688 4.263412 5.055413 5.397271 6.286377 5.890737 5.659089 6.430626 7.379589 5.803773 0.000000 2.474362 3.268917 2.221645 2.245548 1.083205 3.506105 2.683361 2.784319 2.160363 4.068566 5.036541 5.021959 3.945729 4.637101 4.611073 4.660263 5.580782 6.647840 5.426320 6.635073 3.101509 0.000000 4.960040 4.141773 2.146352 3.112148 3.526169 1.094459 2.752797 4.183054 4.042786 4.975523 5.115160 6.265723 5.753209 5.273476 7.013276 5.141729 5.452127 5.561695 8.110050 4.612747 3.139118 4.340111 0.000000 3.725787 3.513810 2.159962 3.470068 3.070100 1.095057 2.809880 4.759532 3.202361 5.832859 6.164537 7.139364 4.347597 3.697063 5.516828 3.384934 4.072641 4.280639 6.573187 3.731654 3.653430 3.778104 1.770518 0.000000 3.786245 2.510275 2.181240 2.730858 2.830341 1.089959 3.488573 4.150576 2.745775 4.969885 4.937246 6.425885 4.382111 4.023738 5.765930 4.352567 4.058596 4.424878 6.934747 3.613023 2.395171 3.856153 1.767572 1.769992 0.000000 4.540986 5.038581 2.182761 2.813406 2.716797 3.489986 1.090675 2.818386 4.103632 4.020842 5.194007 4.691853 5.920405 6.150390 6.624295 5.714526 7.031172 7.731926 7.397794 7.417327 3.851474 2.412776 3.779866 3.789222 4.340211 0.000000 4.324542 4.930736 2.151195 3.506672 3.077151 2.745480 1.094440 4.122640 4.060639 5.345417 6.243284 6.248017 5.447235 5.257788 6.209087 4.541386 6.097221 6.554216 7.022585 6.253537 4.320666 3.081027 3.034893 2.576030 3.770049 1.767792 0.000000 5.377923 5.344860 2.152764 3.089354 3.475820 2.816079 1.095035 3.351218 4.699182 4.299946 5.125676 5.128783 6.586995 6.465281 7.527400 5.999514 7.099088 7.490480 8.432952 6.867094 3.836184 3.681740 2.590751 3.220567 3.796494 1.770452 1.769352 0.000000 4.926401 4.879817 2.905599 2.183501 2.783564 4.354393 2.888592 1.087175 4.168874 2.082433 3.489112 2.639295 6.364803 6.970386 7.124140 6.986140 7.719373 8.626278 7.927579 8.244817 3.111439 2.556546 4.673598 5.051899 4.792017 2.253440 3.856243 3.255190 0.000000 6.954935 5.549391 5.286986 3.850749 5.124561 5.994344 6.120522 3.239766 5.741983 2.147355 1.096396 2.782283 7.998981 8.641624 9.056171 9.260492 8.837052 9.669110 10.025058 8.963393 3.462018 5.583582 6.101789 7.036693 5.722084 6.031708 7.158337 6.141520 4.116920 0.000000 7.453403 6.048784 4.997723 3.854466 5.350354 5.553046 5.609543 3.239401 6.182361 2.145880 1.096370 2.778605 8.554708 8.939824 9.711638 9.359834 9.111868 9.729597 10.740631 8.826146 3.548269 5.882587 5.351279 6.636701 5.454614 5.662614 6.669744 5.326767 4.114463 1.755829 0.000000 5.972327 4.359286 3.966633 2.711979 4.097965 4.392899 4.983854 2.717437 4.651584 2.186296 1.090000 3.493197 6.951081 7.348519 8.163571 7.921506 7.454709 8.139036 9.233667 7.322313 2.051200 4.817629 4.448272 5.462888 4.063150 5.180094 5.956563 4.970449 3.793763 1.770512 1.768707 0.000000 7.069551 6.791817 5.054520 4.091371 4.985341 6.376728 4.934297 2.611501 6.257298 2.170190 3.482790 1.092458 8.482538 9.187705 9.196473 9.278598 9.867628 10.779382 9.939457 10.290125 4.695840 4.759930 6.479450 7.192569 6.725536 4.249615 5.937306 4.952142 2.300382 3.786037 3.782751 4.336905 0.000000 8.022144 7.279459 5.569378 4.539846 5.799486 6.616873 5.599865 3.205856 6.992787 2.154991 2.791688 1.096607 9.358575 9.918624 10.263711 10.092548 10.405556 11.170956 11.126151 10.458042 4.835626 5.871986 6.485280 7.572150 6.862111 5.196844 6.675629 5.331808 3.410032 3.132914 2.590075 3.799472 1.775229 0.000000 7.562236 6.871805 5.831304 4.537372 5.592493 6.993051 6.111986 3.205394 6.607845 2.154569 2.791710 1.096672 8.854827 9.652490 9.646862 10.002058 10.167955 11.120786 10.437833 10.576787 4.774020 5.572354 7.118980 7.926787 7.078620 5.596293 7.164332 6.146279 3.411224 2.594100 3.129163 3.801475 1.774906 1.756715 0.000000 2.091812 2.433027 5.062539 5.128169 4.014334 5.021813 6.216983 6.321754 2.579412 7.260132 7.442957 8.528796 1.091214 2.157452 2.092154 3.485623 2.539826 4.034921 3.191238 4.738376 4.986694 4.407855 6.080524 4.872821 4.511515 6.513288 6.183945 7.123529 6.637083 7.694615 8.395136 6.712385 8.623641 9.394283 8.775441 0.000000 3.255587 4.877166 5.360881 6.338481 4.962191 5.174844 5.728031 7.503436 4.274512 8.770401 9.354416 9.924980 2.800548 2.155262 2.766040 1.094871 3.285663 3.958270 3.261881 4.948661 6.669511 4.995298 6.084702 4.327348 5.344120 6.123191 5.035792 6.631117 7.430386 9.947831 10.131697 8.715935 9.709433 10.673470 10.500416 3.817101 0.000000 3.963089 4.840452 5.170213 6.307587 5.199131 4.500000 5.628762 7.624883 4.521998 8.825523 9.218827 10.101961 3.503512 2.164979 4.053516 1.089183 2.706244 2.732776 4.788740 3.524860 6.474785 5.539486 5.243037 3.517237 4.619156 6.305424 4.918142 6.327789 7.723486 9.911967 9.873080 8.461158 10.015648 10.721610 10.759240 4.310408 1.770135 0.000000 2.655739 3.888409 3.710172 4.845444 3.621027 3.466923 4.098579 6.053583 3.215368 7.314918 7.884063 8.510302 2.849361 2.145070 3.507399 1.094828 3.198275 3.798119 4.355031 4.245827 5.209877 3.831278 4.353320 2.610779 3.789274 4.648987 3.451214 4.945191 6.048047 8.580483 8.580283 7.249693 8.348225 9.173028 9.174580 3.801523 1.760273 1.765786 0.000000 3.659205 3.137034 5.648441 5.963751 5.128195 4.987474 6.875183 7.367159 3.747025 8.237830 8.149277 9.658571 2.592815 2.080456 3.675590 3.492042 1.088586 2.196224 4.704979 2.945483 5.582165 5.809879 5.873385 4.699735 4.283848 7.471796 6.740631 7.590871 7.854533 8.514335 8.946389 7.222955 9.889911 10.371473 10.003423 2.197923 4.161078 3.782969 4.071198 0.000000 5.582046 5.198008 6.974210 7.636739 6.885239 5.914200 8.000820 9.110219 5.712539 10.012043 9.870832 11.474463 4.535691 3.316953 5.377516 4.035675 2.126146 1.095406 6.218309 2.160898 7.266464 7.594462 6.548971 5.350177 5.344612 8.789456 7.645176 8.556561 9.588092 10.376620 10.510929 8.879191 11.705348 12.063512 11.949286 4.496668 4.724639 3.630901 4.809943 2.438819 0.000000 5.051266 5.149824 6.176885 7.130404 6.261955 5.138340 6.943850 8.575477 5.320053 9.618511 9.698610 11.024154 4.236530 2.738218 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248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.071,1.5132,-.0669;-.2913,-.0576,-1.4968;1.4072,-.5859,1.1629;2.2886,-.159,.0067;1.0609,.6748,.3522;.5607,-1.8339,.9962;1.8548,-.3538,2.5926;3.6376,.4231,.1937;-.1248,.652,-.5213;4.7417,.1396,-.516;4.8089,-.8479,-1.6516;6.0519,.8209,-.2112;-2.4229,1.3702,-.6338;-3.0963,.1528,-.0201;-3.1148,2.6234,-.3452;-3.1674,.1388,1.4827;-3.5066,-.8253,-.8359;-4.1148,-2.1405,-.4421;-3.7201,3.6372,-.1167;-3.0698,-3.2696,-.4914;2.1521,-.7666,-.8804;1.2135,1.6089,.879;1.1159,-2.703,1.3625;-.362,-1.7526,1.5803;.2904,-2.0197,-.0432;2.3941,.5859,2.7177;.9857,-.3361,3.2575;2.5091,-1.1695,2.9178;3.7269,1.1554,.9922;5.146,-.3486,-2.5677;5.5506,-1.6246,-1.4314;3.8592,-1.3394,-1.8627;5.9655,1.5287,.6164;6.8219,.0829,.0439;6.4201,1.362,-1.0912;-2.3325,1.2485,-1.7144;-3.6516,1.0447,1.8618;-3.7138,-.7243,1.8605;-2.1595,.1121,1.9092;-3.3351,-.6983,-1.9034;-4.9292,-2.3767,-1.1355;-4.5523,-2.0931,.5576;-4.2547,4.5381,.085;-2.2644,-3.081,.2245;-3.5266,-4.2337,-.2499;-2.6215,-3.3468,-1.4866; 0.5201315 0.1666294 0.1485439 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 NBasis= 596 RedAO= T EigKep= 1.81D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.46D-07 NBFU= 595 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= 611 611 611 611 611 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.201554066689 -852.201554067 1 8.482837177386e+02 -5.092046458192e+03 1.836383948678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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. 1 Singlet-A 4.9634 249.80 0.0615 0.000 75 76 0.70026 -852.019154118 2 Singlet-A 5.3362 232.34 0.0378 0.000 75 77 0.70440 3 Singlet-A 5.4720 226.58 0.0392 0.000 70 76 -0.10145 71 76 0.13688 72 76 0.13771 73 76 -0.11554 74 76 0.65287 4 Singlet-A 5.6018 221.33 0.0147 0.000 75 78 0.56562 75 79 -0.24388 75 80 -0.31994 5 Singlet-A 5.8362 212.44 0.2467 0.000 73 76 -0.15063 74 77 0.63185 6 Singlet-A 5.8937 210.37 0.0398 0.000 70 76 -0.25067 71 76 0.29580 72 76 0.35859 73 76 -0.30035 74 76 -0.24499 74 77 -0.20268 7 Singlet-A 5.9347 208.91 0.1136 0.000 75 78 0.40340 75 79 0.38009 75 80 0.38294 75 84 -0.13380 8 Singlet-A 6.0632 204.49 0.2496 0.000 75 79 -0.37643 75 80 0.20773 75 81 0.46174 75 82 -0.17621 75 84 -0.12777 9 Singlet-A 6.0977 203.33 0.0021 0.000 75 79 0.27495 75 80 -0.30684 75 81 0.34345 75 83 0.37670 75 84 -0.11925 75 85 0.14177 75 86 0.13193 10 Singlet-A 6.1146 202.77 0.0073 0.000 71 77 -0.18859 72 77 0.60742 72 81 -0.12768 PT36610.500S 2024-10-10T20:17:41.000 -19.17632 -19.12300 -10.31403 -10.26299 -10.19851 -10.18721 -10.18675 -10.18407 -10.18253 -10.17851 -10.17525 -10.17060 -10.16498 -10.16055 -10.15899 -10.15629 -10.15530 -10.15490 -10.15483 -10.15391 -1.11493 -1.03126 -0.88461 -0.83778 -0.80593 -0.79106 -0.75414 -0.73999 -0.72360 -0.69635 -0.68893 -0.68621 -0.68349 -0.64406 -0.61452 -0.56877 -0.55229 -0.54338 -0.53682 -0.52917 -0.50175 -0.49810 -0.49680 -0.47405 -0.46768 -0.45590 -0.44508 -0.43537 -0.42937 -0.42439 -0.41957 -0.41042 -0.40862 -0.39742 -0.39040 -0.38481 -0.37986 -0.37828 -0.37793 -0.37300 -0.36898 -0.36653 -0.36214 -0.35137 -0.34527 -0.33301 -0.32932 -0.32056 -0.31926 -0.30748 -0.29498 -0.28629 -0.27949 -0.25034 -0.22715 -0.01739 -0.01535 0.00310 0.01116 0.01338 0.01527 0.01818 0.02347 0.02840 0.03181 0.03521 0.03729 0.04245 0.04436 0.04622 0.05321 0.05437 0.05685 0.05993 0.06121 0.06680 0.07265 0.07582 0.07763 0.08150 0.08430 0.08819 0.08846 0.09156 0.09512 0.09582 0.10416 0.10706 0.11183 0.11475 0.11772 0.12187 0.12343 0.12558 0.12734 0.13210 0.13440 0.13992 0.14160 0.14415 0.14475 0.15138 0.15191 0.15575 0.15910 0.16147 0.16333 0.16586 0.16797 0.17503 0.17647 0.18047 0.18772 0.18932 0.19383 0.19449 0.19590 0.19847 0.20060 0.20316 0.20339 0.21070 0.21161 0.21252 0.21963 0.22130 0.22319 0.22650 0.22932 0.23236 0.23488 0.23637 0.24093 0.24261 0.24542 0.24755 0.24883 0.25339 0.25551 0.25651 0.25891 0.26190 0.26219 0.26769 0.27124 0.27342 0.27572 0.28029 0.28607 0.28639 0.29110 0.29403 0.29679 0.29817 0.30489 0.30891 0.30954 0.31166 0.31773 0.32063 0.32336 0.33277 0.33558 0.34202 0.34886 0.35115 0.35525 0.36129 0.36277 0.37322 0.37729 0.37904 0.38099 0.38745 0.39492 0.39821 0.41005 0.41879 0.42164 0.42876 0.43155 0.43909 0.44681 0.44954 0.45802 0.46522 0.47134 0.48377 0.48626 0.49030 0.49647 0.50511 0.51100 0.52036 0.52635 0.52927 0.54148 0.54849 0.55412 0.55926 0.56690 0.56779 0.58045 0.58176 0.58764 0.60385 0.60531 0.61457 0.61697 0.62243 0.62729 0.62879 0.63591 0.63756 0.64311 0.65120 0.65277 0.65799 0.66834 0.67124 0.67593 0.67844 0.68143 0.68991 0.69248 0.69776 0.69833 0.70164 0.70596 0.70773 0.71130 0.71164 0.71391 0.71887 0.72187 0.72645 0.72827 0.73446 0.73688 0.73972 0.74554 0.75121 0.75322 0.75715 0.76931 0.77054 0.77311 0.78045 0.78732 0.78832 0.79308 0.79533 0.80307 0.81322 0.82095 0.82283 0.83091 0.84747 0.85257 0.85820 0.88382 0.88794 0.90578 0.91237 0.91601 0.92978 0.94349 0.94978 0.96041 0.97331 0.98661 0.99539 1.00378 1.01114 1.01472 1.02367 1.03691 1.05729 1.07184 1.08108 1.08820 1.08852 1.11496 1.11684 1.13099 1.13311 1.15315 1.16220 1.18043 1.18839 1.19882 1.20131 1.22558 1.23720 1.24640 1.25408 1.27448 1.27772 1.30099 1.31456 1.32596 1.33300 1.34395 1.35059 1.35744 1.37584 1.38818 1.39414 1.40112 1.41512 1.42324 1.43697 1.44584 1.45322 1.46398 1.46512 1.47250 1.47389 1.47761 1.48575 1.49055 1.49583 1.50653 1.51134 1.51933 1.52486 1.53527 1.53922 1.54447 1.55908 1.56849 1.57011 1.57698 1.58686 1.59219 1.59480 1.60077 1.60134 1.60501 1.61564 1.62338 1.62510 1.62681 1.63869 1.64011 1.65726 1.66417 1.67121 1.68307 1.69569 1.69787 1.70442 1.71215 1.71994 1.72386 1.72857 1.73213 1.74113 1.74310 1.75952 1.76414 1.76951 1.77458 1.77837 1.78369 1.79398 1.80195 1.80556 1.81400 1.82200 1.82746 1.83888 1.85913 1.86347 1.86570 1.87450 1.88877 1.90048 1.90853 1.92204 1.93075 1.93655 1.95266 1.96710 1.97781 1.98533 1.99157 2.00914 2.01516 2.02991 2.04595 2.04845 2.05724 2.06485 2.07688 2.08769 2.10451 2.11143 2.11879 2.12425 2.12968 2.13948 2.14867 2.15736 2.17191 2.17600 2.18584 2.19520 2.20881 2.22165 2.23387 2.25594 2.27853 2.29500 2.31893 2.32945 2.34179 2.35247 2.37098 2.37877 2.39372 2.40262 2.42619 2.44329 2.45142 2.45748 2.46796 2.47267 2.48174 2.48460 2.48949 2.50385 2.51044 2.51820 2.52769 2.53219 2.53839 2.54719 2.55155 2.55462 2.56148 2.56582 2.57333 2.57899 2.58829 2.59957 2.60590 2.61760 2.61829 2.62495 2.63257 2.63901 2.65329 2.65427 2.66784 2.67817 2.68429 2.69161 2.69303 2.70406 2.71167 2.72339 2.73429 2.73607 2.74971 2.76122 2.76551 2.77551 2.77705 2.79642 2.81177 2.81364 2.82937 2.84494 2.85792 2.86214 2.86841 2.87209 2.88695 2.90417 2.91006 2.92201 2.93604 2.95360 2.97056 2.98032 2.98999 2.99697 3.01644 3.02229 3.03508 3.04649 3.05822 3.07319 3.09244 3.09873 3.10662 3.11479 3.13437 3.13663 3.16547 3.17026 3.20423 3.21621 3.22718 3.25785 3.28611 3.30241 3.31558 3.33048 3.35876 3.37952 3.42074 3.43460 3.46311 3.57792 3.58473 3.63568 3.66361 3.69094 3.70660 3.72160 3.76923 3.80787 3.81766 3.82143 3.82378 3.83125 3.83238 3.83616 3.84425 3.84688 3.85840 3.86193 3.90493 3.92475 4.03536 4.08667 4.10370 4.15254 4.19210 4.23069 4.27884 4.29312 4.32155 4.40450 4.45012 4.56116 4.60062 5.13054 5.13206 5.28281 5.38817 5.65258 5.90285 23.55394 23.69918 23.72478 23.80675 23.84557 23.87807 23.89775 23.90192 23.94108 23.97993 23.98712 23.99736 23.99958 24.00796 24.01353 24.25072 24.27419 25.13042 49.94142 50.02138 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.071604 -0.340416 0.211833 0.727337 -0.268820 -0.622259 -0.587043 -0.204692 -0.271038 0.165471 -0.772027 -0.642809 -0.323555 0.903014 0.150054 -0.786623 -0.384733 -0.408804 -0.387139 -0.518720 0.170001 0.195277 0.165053 0.160352 0.154125 0.152187 0.162770 0.161444 0.138687 0.162674 0.163773 0.151460 0.150924 0.160055 0.158359 0.224180 0.173332 0.157916 0.179675 0.159239 0.156609 0.159418 0.210381 0.153445 0.152974 0.155052 -0.00000 0.2874 -0.8650 2.6654 2.8169 -108.1523 -118.1013 -123.9526 0.0418 -1.0314 0.7928 8.5831 -1.3659 -7.2172 0.0418 -1.0314 0.7928 22.0977 27.8674 2.5287 -39.1313 8.5895 -7.9924 0.9197 -2.7013 5.7817 0.3913 -7558.0045 -1851.6233 -1040.6152 -60.1808 -101.5775 -190.0040 30.7756 2.1636 -0.4475 -1422.0603 -1449.4551 -523.1938 46.6563 -11.1581 26.7121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON31 APULGAR 2024-10-10T00:00:00.000 0 Electronicspectrum Empenthrin_EZ CONF57 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.2015541 RMSD=1.594e-09 PG=C01 [X(C18H26O2)] 0 -1.0690092501 -1.4270836743 -0.3097256178 0 -0.2659380734 -0.2649170203 1.4578237446 0 1.466967321 0.8451754416 -0.992263336 0 2.3284320278 0.1319509244 0.0300108435 0 1.0849885204 -0.5645902769 -0.5090951007 0 0.6478001565 2.0367263909 -0.5330856449 0 1.9213745133 0.952302836 -2.4345792611 0 3.6653348453 -0.4207703351 -0.2874775745 0 -0.1073135932 -0.7233745879 0.3408588946 0 4.7694272017 -0.3428090116 0.4727220704 0 4.8494138473 0.3412283686 1.8124591125 0 6.066317063 -0.962590441 0.0169560585 0 -2.4221852083 -1.391615507 0.271014753 0 -3.0622493805 -0.0465309998 -0.0341987413 0 -3.1400431978 -2.521741304 -0.3120681547 0 -3.1201487841 0.3294920095 -1.4897876153 0 -3.4570430681 0.7167705619 0.9915440541 0 -4.0316418953 2.1024124178 0.9233912443 0 -3.766294278 -3.4360619819 -0.7791350004 0 -2.961567021 3.16095002 1.2454658444 0 2.1981556765 0.5119002342 1.0367025436 0 1.2206743772 -1.3483314967 -1.2443998972 0 1.2257890287 2.9547007348 -0.6783173989 0 -0.2714601064 2.1204841603 -1.1222331356 0 0.3729240002 1.9741494787 0.5197860485 0 2.440119952 0.0572994098 -2.7801863754 0 1.0578344925 1.1157754751 -3.0867857159 0 2.5968941094 1.80603859 -2.552520205 0 3.7447100487 -0.941965738 -1.2382694278 0 5.1672024403 -0.371367212 2.5827200554 0 5.6105967143 1.1298979691 1.7873959764 0 3.9094307303 0.7906271831 2.1327281617 0 5.9708412937 -1.4487354398 -0.956703145 0 6.8551120349 -0.2038479559 -0.051297237 0 6.4144368209 -1.7079026674 0.742222202 0 -2.3382611924 -1.5350988896 1.3494939679 0 -3.6215985283 -0.4468917338 -2.0767447485 0 -3.6434229369 1.2710826789 -1.6507579183 0 -2.1081964089 0.4334282633 -1.8945075965 0 -3.297752612 0.333063332 1.9977327162 0 -4.8463591846 2.1849263714 1.6509496755 0 -4.4615402589 2.3070143842 -0.059667012 0 -4.3196027275 -4.248956004 -1.192811753 0 -2.1546188295 3.1302396625 0.5075595974 0 -3.3941552395 4.1656187969 1.2412667546 0 -2.5201753467 2.9861479396 2.2313488985 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.069,-1.4271,-.3097;-.2659,-.2649,1.4578;1.467,.8452,-.9923;2.3284,.132,.03;1.085,-.5646,-.5091;.6478,2.0367,-.5331;1.9214,.9523,-2.4346;3.6653,-.4208,-.2875;-.1073,-.7234,.3409;4.7694,-.3428,.4727;4.8494,.3412,1.8125;6.0663,-.9626,.017;-2.4222,-1.3916,.271;-3.0622,-.0465,-.0342;-3.14,-2.5217,-.3121;-3.1201,.3295,-1.4898;-3.457,.7168,.9915;-4.0316,2.1024,.9234;-3.7663,-3.4361,-.7791;-2.9616,3.161,1.2455;2.1982,.5119,1.0367;1.2207,-1.3483,-1.2444;1.2258,2.9547,-.6783;-.2715,2.1205,-1.1222;.3729,1.9741,.5198;2.4401,.0573,-2.7802;1.0578,1.1158,-3.0868;2.5969,1.806,-2.5525;3.7447,-.942,-1.2383;5.1672,-.3714,2.5827;5.6106,1.1299,1.7874;3.9094,.7906,2.1327;5.9708,-1.4487,-.9567;6.8551,-.2038,-.0513;6.4144,-1.7079,.7422;-2.3383,-1.5351,1.3495;-3.6216,-.4469,-2.0767;-3.6434,1.2711,-1.6508;-2.1082,.4334,-1.8945;-3.2978,.3331,1.9977;-4.8464,2.1849,1.6509;-4.4615,2.307,-.0597;-4.3196,-4.249,-1.1928;-2.1546,3.1302,.5076;-3.3942,4.1656,1.2413;-2.5202,2.9861,2.2313; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Empenthrin_EZ CONF57 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1134 A 1014 A 1014 1446 1134 75 75 1555.2070851055 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464464329 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.262694 0.000000 3.472779 3.199718 0.000000 3.753481 2.987794 1.515208 0.000000 2.328809 2.404907 1.538440 1.523797 0.000000 3.872377 3.177452 1.517126 2.601878 2.637908 0.000000 4.372514 4.627825 1.515994 2.629235 2.589980 2.532517 0.000000 4.840163 4.304100 2.632900 1.481084 2.593836 3.899375 3.088167 0.000000 1.357691 1.217767 2.591510 2.600205 1.472827 2.992012 3.824464 3.836568 0.000000 5.989592 5.131413 3.803121 2.525836 3.819455 4.864324 4.270962 1.342759 4.893344 0.000000 6.531334 5.163333 4.422824 3.094555 4.514534 5.101946 5.194628 2.528323 5.279028 1.506387 0.000000 7.157888 6.531486 5.043864 3.894865 5.024815 6.217618 5.182412 2.480114 6.186748 1.507904 2.530737 0.000000 1.472957 2.706911 4.660967 4.994767 3.686843 4.671714 5.628561 6.189697 2.410406 7.270486 7.632493 8.503133 0.000000 2.440256 3.176977 4.714534 5.394017 4.206364 4.284077 5.621032 6.742744 3.054575 7.853656 8.133567 9.174558 1.520556 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5.549391 5.286986 3.850749 5.124561 5.994344 6.120522 3.239766 5.741983 2.147355 1.096396 2.782283 7.998981 8.641624 9.056171 9.260492 8.837052 9.669110 10.025058 8.963393 3.462018 5.583582 6.101789 7.036693 5.722084 6.031708 7.158337 6.141520 4.116920 0.000000 7.453403 6.048784 4.997723 3.854466 5.350354 5.553046 5.609543 3.239401 6.182361 2.145880 1.096370 2.778605 8.554708 8.939824 9.711638 9.359834 9.111868 9.729597 10.740631 8.826146 3.548269 5.882587 5.351279 6.636701 5.454614 5.662614 6.669744 5.326767 4.114463 1.755829 0.000000 5.972327 4.359286 3.966633 2.711979 4.097965 4.392899 4.983854 2.717437 4.651584 2.186296 1.090000 3.493197 6.951081 7.348519 8.163571 7.921506 7.454709 8.139036 9.233667 7.322313 2.051200 4.817629 4.448272 5.462888 4.063150 5.180094 5.956563 4.970449 3.793763 1.770512 1.768707 0.000000 7.069551 6.791817 5.054520 4.091371 4.985341 6.376728 4.934297 2.611501 6.257298 2.170190 3.482790 1.092458 8.482538 9.187705 9.196473 9.278598 9.867628 10.779382 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6.513288 6.183945 7.123529 6.637083 7.694615 8.395136 6.712385 8.623641 9.394283 8.775441 0.000000 3.255587 4.877166 5.360881 6.338481 4.962191 5.174844 5.728031 7.503436 4.274512 8.770401 9.354416 9.924980 2.800548 2.155262 2.766040 1.094871 3.285663 3.958270 3.261881 4.948661 6.669511 4.995298 6.084702 4.327348 5.344120 6.123191 5.035792 6.631117 7.430386 9.947831 10.131697 8.715935 9.709433 10.673470 10.500416 3.817101 0.000000 3.963089 4.840452 5.170213 6.307587 5.199131 4.500000 5.628762 7.624883 4.521998 8.825523 9.218827 10.101961 3.503512 2.164979 4.053516 1.089183 2.706244 2.732776 4.788740 3.524860 6.474785 5.539486 5.243037 3.517237 4.619156 6.305424 4.918142 6.327789 7.723486 9.911967 9.873080 8.461158 10.015648 10.721610 10.759240 4.310408 1.770135 0.000000 2.655739 3.888409 3.710172 4.845444 3.621027 3.466923 4.098579 6.053583 3.215368 7.314918 7.884063 8.510302 2.849361 2.145070 3.507399 1.094828 3.198275 3.798119 4.355031 4.245827 5.209877 3.831278 4.353320 2.610779 3.789274 4.648987 3.451214 4.945191 6.048047 8.580483 8.580283 7.249693 8.348225 9.173028 9.174580 3.801523 1.760273 1.765786 0.000000 3.659205 3.137034 5.648441 5.963751 5.128195 4.987474 6.875183 7.367159 3.747025 8.237830 8.149277 9.658571 2.592815 2.080456 3.675590 3.492042 1.088586 2.196224 4.704979 2.945483 5.582165 5.809879 5.873385 4.699735 4.283848 7.471796 6.740631 7.590871 7.854533 8.514335 8.946389 7.222955 9.889911 10.371473 10.003423 2.197923 4.161078 3.782969 4.071198 0.000000 5.582046 5.198008 6.974210 7.636739 6.885239 5.914200 8.000820 9.110219 5.712539 10.012043 9.870832 11.474463 4.535691 3.316953 5.377516 4.035675 2.126146 1.095406 6.218309 2.160898 7.266464 7.594462 6.548971 5.350177 5.344612 8.789456 7.645176 8.556561 9.588092 10.376620 10.510929 8.879191 11.705348 12.063512 11.949286 4.496668 4.724639 3.630901 4.809943 2.438819 0.000000 5.051266 5.149824 6.176885 7.130404 6.261955 5.138340 6.943850 8.575477 5.320053 9.618511 9.698610 11.024154 4.236530 2.738218 5.012678 2.784811 2.154747 1.092281 5.829574 2.163908 6.983982 6.859498 5.757425 4.326732 4.880431 7.752119 6.406715 7.502452 8.904354 10.337728 10.307531 8.785168 11.124069 11.591856 11.621078 4.610410 3.515409 2.067375 3.523520 3.079574 1.757612 0.000000 4.394219 6.271414 7.711990 8.055061 6.576597 8.038665 8.218569 8.901341 5.703091 10.032071 10.685144 10.960432 3.729259 4.536926 2.269436 4.742264 5.493074 6.700830 1.066806 7.918091 8.373629 6.253875 9.105424 7.547331 7.979965 8.170523 7.828430 9.292454 8.716157 10.921987 11.680007 10.206547 10.667250 11.939020 11.199148 4.213556 3.965380 5.580122 5.225650 5.676148 7.054027 6.654691 0.000000 4.755597 3.999651 4.537276 5.414382 5.018009 3.183122 5.478441 6.863936 4.366874 7.746334 7.651001 9.196507 4.535936 3.348009 5.795493 3.572930 2.784849 2.180037 6.882543 1.093899 5.107087 5.875335 3.586680 2.687400 2.779418 6.431474 5.224676 5.804694 7.377863 8.377148 8.120217 6.699825 9.441090 9.623082 9.843343 4.744256 4.650433 3.214240 3.611769 3.369209 3.073504 2.514226 7.875973 0.000000 6.252216 5.427917 6.296389 7.105324 6.745471 4.900807 7.217486 8.556192 5.959557 9.357385 9.105419 10.830420 5.724419 4.413522 6.870095 4.716949 3.458449 2.182717 7.874393 1.093851 6.683221 7.607814 5.147330 4.418137 4.417461 8.190796 6.917644 7.473494 9.121344 9.781645 9.518373 8.094914 11.138007 11.216525 11.443591 5.798690 5.686491 4.099302 5.041430 3.907687 2.489956 2.507220 8.808306 1.773918 0.000000 5.295239 4.031048 5.556325 6.041633 5.754562 4.310402 6.755352 7.497474 4.812111 8.204452 7.841040 9.706901 4.797637 3.824094 6.098365 4.611361 2.750438 2.185469 7.201431 1.094234 5.460012 6.697947 4.743353 4.129480 3.510500 7.635324 6.677050 7.103694 8.168055 8.395960 8.351779 6.794842 10.096001 10.162803 10.201907 4.610036 5.617701 4.390204 4.869168 2.774538 2.527835 3.078778 8.204239 1.768006 1.770665 0.000000 C18H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.071,1.5132,-.0669;-.2913,-.0576,-1.4968;1.4072,-.5859,1.1629;2.2886,-.159,.0067;1.0609,.6748,.3522;.5607,-1.8339,.9962;1.8548,-.3538,2.5926;3.6376,.4231,.1937;-.1248,.652,-.5213;4.7417,.1396,-.516;4.8089,-.8479,-1.6516;6.0519,.8209,-.2112;-2.4229,1.3702,-.6338;-3.0963,.1528,-.0201;-3.1148,2.6234,-.3452;-3.1674,.1388,1.4827;-3.5066,-.8253,-.8359;-4.1148,-2.1405,-.4421;-3.7201,3.6372,-.1167;-3.0698,-3.2696,-.4914;2.1521,-.7666,-.8804;1.2135,1.6089,.879;1.1159,-2.703,1.3625;-.362,-1.7526,1.5803;.2904,-2.0197,-.0432;2.3941,.5859,2.7177;.9857,-.3361,3.2575;2.5091,-1.1695,2.9178;3.7269,1.1554,.9922;5.146,-.3486,-2.5677;5.5506,-1.6246,-1.4314;3.8592,-1.3394,-1.8627;5.9655,1.5287,.6164;6.8219,.0829,.0439;6.4201,1.362,-1.0912;-2.3325,1.2485,-1.7144;-3.6516,1.0447,1.8618;-3.7138,-.7243,1.8605;-2.1595,.1121,1.9092;-3.3351,-.6983,-1.9034;-4.9292,-2.3767,-1.1355;-4.5523,-2.0931,.5576;-4.2547,4.5381,.085;-2.2644,-3.081,.2245;-3.5266,-4.2337,-.2499;-2.6215,-3.3468,-1.4866; 0.5201315 0.1666294 0.1485439 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 NBasis= 1014 RedAO= T EigKep= 1.09D-06 NBF= 1014 NBsUse= 1013 1.00D-06 EigRej= 2.09D-07 NBFU= 1013 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= 1106 1106 1106 1106 1106 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.208463108094 -852.257331914101 -0.048868806007 -852.257372728452 -0.000040814351 -852.257508539692 -0.000135811240 -852.257526598432 -0.000018058740 -852.257530229835 -0.000003631403 -852.257530394932 -0.000000165096 -852.257530416353 -0.000000021422 -852.257530417082 -0.000000000729 -852.257530417146 -0.000000000065 -852.257530417144 0.000000000003 -852.257530417083 0.000000000060 -852.257530417 12 8.480604968231e+02 -5.092061642079e+03 1.836566377131e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412985838 LenY= 1411698748 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. PT27951.800S 2024-10-10T22:13:23.000 -19.17541 -19.12114 -10.31059 -10.26108 -10.19750 -10.18684 -10.18518 -10.18278 -10.18126 -10.17816 -10.17462 -10.16935 -10.16384 -10.15967 -10.15772 -10.15512 -10.15416 -10.15371 -10.15370 -10.15283 -1.11090 -1.02749 -0.88294 -0.83594 -0.80489 -0.78947 -0.75266 -0.73900 -0.72198 -0.69531 -0.68817 -0.68557 -0.68250 -0.64268 -0.61352 -0.56737 -0.55094 -0.54227 -0.53585 -0.52809 -0.50030 -0.49694 -0.49556 -0.47274 -0.46674 -0.45498 -0.44416 -0.43464 -0.42911 -0.42403 -0.41902 -0.40975 -0.40818 -0.39680 -0.38982 -0.38422 -0.37934 -0.37806 -0.37745 -0.37248 -0.36847 -0.36592 -0.36152 -0.35084 -0.34474 -0.33263 -0.32879 -0.31988 -0.31880 -0.30684 -0.29427 -0.28554 -0.27914 -0.24999 -0.22711 -0.01620 -0.01522 0.00207 0.01050 0.01214 0.01476 0.01729 0.02219 0.02708 0.03067 0.03421 0.03607 0.04130 0.04322 0.04502 0.05181 0.05288 0.05571 0.05869 0.05972 0.06528 0.07097 0.07398 0.07587 0.07944 0.08244 0.08644 0.08682 0.08975 0.09298 0.09404 0.10206 0.10503 0.10964 0.11252 0.11510 0.11996 0.12061 0.12298 0.12514 0.12966 0.13198 0.13715 0.13903 0.14125 0.14213 0.14851 0.14908 0.15288 0.15630 0.15778 0.16083 0.16273 0.16442 0.17167 0.17278 0.17574 0.18241 0.18439 0.18754 0.18931 0.18997 0.19225 0.19364 0.19781 0.19826 0.20452 0.20521 0.20640 0.21220 0.21316 0.21761 0.22100 0.22325 0.22562 0.22820 0.22834 0.23221 0.23506 0.23668 0.23889 0.24148 0.24537 0.24645 0.24732 0.24812 0.25167 0.25412 0.25772 0.26152 0.26479 0.26889 0.27113 0.27380 0.27568 0.28149 0.28395 0.28555 0.28764 0.29355 0.29584 0.29721 0.29965 0.30509 0.30625 0.30768 0.31590 0.31858 0.31951 0.32710 0.33100 0.33490 0.33531 0.33824 0.34283 0.34621 0.35079 0.35376 0.35801 0.36068 0.36344 0.36683 0.37169 0.37530 0.37915 0.38642 0.38736 0.38857 0.39160 0.39589 0.39763 0.40526 0.40969 0.41332 0.41723 0.41994 0.42351 0.42588 0.43208 0.43504 0.43710 0.44437 0.44587 0.44789 0.45282 0.45652 0.45922 0.46460 0.46559 0.47166 0.47515 0.48258 0.48671 0.48851 0.49186 0.49431 0.49710 0.50639 0.51493 0.51850 0.52059 0.52716 0.53158 0.53327 0.54064 0.54382 0.54890 0.55061 0.55359 0.56029 0.56212 0.56613 0.56964 0.57036 0.57413 0.57600 0.58312 0.58463 0.58647 0.58724 0.59208 0.59488 0.59642 0.60300 0.60496 0.60844 0.61039 0.61420 0.61949 0.62415 0.62685 0.62769 0.63028 0.63564 0.63956 0.64617 0.64713 0.65189 0.65269 0.65692 0.66130 0.66554 0.66691 0.67089 0.67133 0.67507 0.67932 0.68478 0.69167 0.69414 0.69694 0.69760 0.70601 0.70890 0.71188 0.71474 0.72101 0.72230 0.72618 0.73117 0.73212 0.73826 0.74276 0.74837 0.75219 0.75766 0.76580 0.76708 0.77173 0.77555 0.78294 0.78726 0.79123 0.79464 0.80405 0.80990 0.81908 0.82131 0.82681 0.83026 0.83703 0.84250 0.84635 0.85269 0.86610 0.86710 0.87134 0.87624 0.88150 0.88777 0.88908 0.89411 0.89895 0.91050 0.91375 0.91483 0.92108 0.92384 0.93090 0.93838 0.94682 0.94911 0.95181 0.96542 0.96826 0.97610 0.98423 0.98579 0.99492 0.99948 1.00562 1.00820 1.01701 1.02095 1.02487 1.02952 1.03906 1.04540 1.04926 1.05525 1.05975 1.06494 1.06738 1.08170 1.08271 1.08493 1.09537 1.09980 1.10454 1.10587 1.11456 1.11734 1.12484 1.12553 1.12996 1.13342 1.13903 1.14282 1.14866 1.15402 1.15970 1.16225 1.16894 1.17064 1.17429 1.17980 1.18527 1.18940 1.19360 1.19410 1.19933 1.20607 1.21018 1.21519 1.21812 1.22554 1.23345 1.23524 1.23711 1.24721 1.24795 1.25852 1.26000 1.26809 1.27057 1.27506 1.27846 1.28330 1.29083 1.29307 1.29750 1.30334 1.30444 1.30769 1.31291 1.31976 1.32269 1.32730 1.33248 1.33633 1.34098 1.34699 1.35136 1.35526 1.35731 1.37100 1.37224 1.37599 1.38201 1.38663 1.38903 1.39324 1.39944 1.40298 1.40535 1.41137 1.41398 1.42066 1.42486 1.43594 1.43754 1.44335 1.44484 1.45441 1.45652 1.46263 1.46516 1.47174 1.47813 1.48104 1.48521 1.49004 1.49210 1.49751 1.50162 1.51285 1.51930 1.53102 1.53577 1.54501 1.55175 1.55438 1.56026 1.56417 1.57280 1.57563 1.57929 1.58066 1.59009 1.59198 1.60207 1.60877 1.61220 1.61751 1.62953 1.63344 1.63927 1.64640 1.65100 1.65897 1.67068 1.67506 1.68583 1.68693 1.69476 1.69681 1.70172 1.71611 1.72845 1.73169 1.73964 1.74913 1.75931 1.76323 1.76565 1.77933 1.78544 1.79826 1.80520 1.80862 1.80932 1.83779 1.84327 1.84661 1.85050 1.86763 1.87476 1.88051 1.88348 1.90078 1.91305 1.91870 1.92875 1.93570 1.94521 1.94901 1.96007 1.96474 1.96903 1.97392 1.97818 1.98757 1.99178 2.00476 2.02288 2.03306 2.03782 2.04224 2.04620 2.05324 2.06856 2.07107 2.09113 2.09406 2.09927 2.10338 2.11252 2.13115 2.14251 2.14432 2.15164 2.16302 2.16993 2.18151 2.19188 2.19658 2.20478 2.21911 2.22346 2.24086 2.25310 2.26203 2.26696 2.27627 2.28757 2.29636 2.30630 2.32529 2.33830 2.34461 2.35270 2.36583 2.38127 2.39017 2.39763 2.41095 2.42545 2.42624 2.43336 2.45050 2.47185 2.49419 2.50229 2.51701 2.54632 2.56135 2.56719 2.57825 2.59816 2.60239 2.63016 2.65811 2.66286 2.68323 2.68524 2.70173 2.70867 2.72070 2.74483 2.76423 2.77490 2.77982 2.79689 2.80549 2.81127 2.81714 2.82400 2.82656 2.82955 2.83783 2.84666 2.85886 2.86273 2.86520 2.88091 2.88547 2.89266 2.90534 2.91075 2.92155 2.92675 2.93330 2.94431 2.95709 2.96150 2.96795 2.97033 2.97536 2.98115 2.98674 2.98950 2.99703 2.99874 3.00731 3.01239 3.01700 3.02314 3.03049 3.03295 3.03971 3.04751 3.05251 3.06000 3.06631 3.07146 3.07747 3.08232 3.08476 3.09049 3.10944 3.11307 3.12717 3.13074 3.13307 3.13943 3.14719 3.16280 3.16959 3.17372 3.18087 3.18783 3.19644 3.19868 3.20269 3.20603 3.21458 3.22104 3.22837 3.24225 3.25252 3.25698 3.26151 3.26895 3.27220 3.27767 3.27945 3.28418 3.28770 3.29196 3.30152 3.30815 3.31503 3.31871 3.32114 3.33347 3.34032 3.34207 3.35280 3.35785 3.36552 3.36713 3.37614 3.38337 3.38881 3.39739 3.40845 3.41232 3.42154 3.43039 3.44216 3.44815 3.46031 3.46775 3.48699 3.49596 3.50402 3.52824 3.54181 3.54771 3.55841 3.57538 3.58179 3.59150 3.59917 3.62309 3.63749 3.64439 3.65203 3.66038 3.66223 3.67179 3.67709 3.69622 3.70165 3.71036 3.71768 3.72122 3.73087 3.73819 3.74570 3.76395 3.76450 3.78256 3.78889 3.79251 3.81788 3.82286 3.83315 3.83747 3.84774 3.86074 3.86380 3.87680 3.88821 3.90479 3.91539 3.91786 3.93262 3.93356 3.94345 3.96121 3.96389 3.97846 3.98498 3.99246 4.00583 4.01661 4.03351 4.03907 4.04994 4.06608 4.08178 4.08754 4.09289 4.11402 4.14182 4.14885 4.16402 4.17455 4.19417 4.21935 4.23637 4.23966 4.25791 4.26657 4.28961 4.29744 4.30876 4.31826 4.32596 4.33697 4.34075 4.35032 4.36020 4.36208 4.36436 4.36824 4.37651 4.37929 4.38153 4.38868 4.39142 4.40036 4.40478 4.40614 4.41457 4.42869 4.43156 4.43988 4.44117 4.45296 4.46038 4.46984 4.47207 4.48091 4.49018 4.50202 4.50723 4.51110 4.52046 4.53043 4.54074 4.54380 4.55080 4.57010 4.57486 4.57745 4.58554 4.58781 4.59735 4.61234 4.61360 4.61878 4.63019 4.64390 4.65194 4.65698 4.66529 4.66999 4.67428 4.68569 4.69411 4.70701 4.71217 4.73516 4.74227 4.75759 4.77361 4.79072 4.79766 4.80272 4.81235 4.82207 4.84597 4.86886 4.89892 4.90274 4.92015 4.96781 5.00446 5.04054 5.08587 5.10916 5.12196 5.17243 5.20813 5.24290 5.30245 5.32168 5.33892 5.34798 5.40838 5.43239 5.45720 5.47666 5.50188 5.53029 5.53660 5.54263 5.56213 5.60583 5.61167 5.64795 5.67762 5.69182 5.70255 5.71890 5.74972 5.76210 5.76879 5.78071 5.78493 5.79592 5.80587 5.81726 5.81855 5.82025 5.82891 5.84140 5.84565 5.85000 5.87041 5.87370 5.88915 5.89999 5.93024 5.97815 6.01359 6.07285 6.12623 6.14323 6.16960 6.32485 6.35221 6.46030 6.59153 6.93276 7.00839 7.02382 7.07748 7.13767 7.14162 7.15329 7.16853 7.18835 7.19456 7.23360 7.23789 7.23988 7.25141 7.28366 7.29445 7.30422 7.31316 7.31766 7.34071 7.35876 7.36925 7.37192 7.39822 7.39968 7.40910 7.41125 7.43675 7.43839 7.45942 7.46000 7.46257 7.47553 7.48847 7.50689 7.51393 7.53634 7.57536 7.59818 7.60240 7.62997 7.64562 7.66827 7.67886 7.72022 7.72388 7.73805 7.74741 7.76613 7.77715 7.78304 7.80369 7.82799 7.83964 7.86983 7.93498 7.94764 7.96613 7.99301 8.00142 8.03253 8.05458 8.06230 8.06883 8.09621 8.10954 8.11489 8.12019 8.12094 8.13892 8.15138 8.16579 8.18078 8.20332 8.25001 8.28489 8.29505 8.33729 8.39576 8.41346 8.44680 8.49426 8.53913 8.59411 8.61070 8.63291 8.67663 8.72132 8.74694 8.76339 8.84070 9.05179 14.44193 14.45227 14.47367 14.50126 14.59146 14.69833 14.80626 14.98380 15.08816 15.23530 24.00722 24.25258 24.25865 24.34420 24.39025 24.44989 24.46098 24.49648 24.53242 24.55309 24.59416 24.67507 24.69644 24.75947 25.15752 25.72754 25.74968 27.02900 50.27084 50.50074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.545069 -0.831014 0.316975 0.446880 -0.598219 -0.607541 -0.507045 -0.722742 0.972165 0.448939 -0.557828 -0.594349 0.234854 0.532693 0.014527 -0.858405 -0.459985 -0.203649 -0.200223 -0.624728 0.153774 0.142694 0.149132 0.172474 0.176567 0.161131 0.156237 0.153095 0.153662 0.164098 0.167166 0.164025 0.142456 0.168983 0.167796 0.182889 0.170488 0.153406 0.206118 0.151379 0.145252 0.148857 0.260746 0.203822 0.151213 0.176308 -0.00000 0.2903 -0.8141 2.6869 2.8225 -108.3486 -117.9524 -123.8927 0.0263 -1.1136 0.8164 8.3826 -1.2211 -7.1615 0.0263 -1.1136 0.8164 20.0517 28.1742 2.2214 -38.6412 7.7105 -7.8632 0.8943 -2.6519 5.7659 -0.0773 -7559.8832 -1853.4109 -1040.9801 -60.9024 -101.0367 -188.5387 30.7540 1.7167 -0.3888 -1423.6068 -1449.8038 -522.9178 45.7937 -11.6169 26.9214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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