Gaussian 16 GINC-HAMILTON21 APULGAR Optimization Empenthrin_EZ CONF57 gas 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 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:-1.1136,-1.1565,-.3835;-.367,-.0972,1.4475;1.7369,1.0142,-.5991;2.3506,-.0611,.2467;1.0496,-.3345,-.4638;1.1708,2.2399,.0751;2.3514,1.3069,-1.9463;3.5746,-.7897,-.1665;-.1905,-.4933,.3257;4.8048,-.5485,.2886;5.123,.5251,1.2844;5.9784,-1.3579,-.1738;-2.4145,-1.3058,.2067;-3.2669,-.1051,-.1357;-2.967,-2.5535,-.3094;-3.658,.0297,-1.5752;-3.5721,.7491,.8404;-4.3324,2.0305,.7316;-3.4579,-3.5714,-.7096;-3.4189,3.2364,.9498;2.2364,.0943,1.3155;1.0999,-.9623,-1.3473;1.9469,3.0036,.1543;.3521,2.6651,-.5096;.7965,2.0402,1.0757;2.7208,.4109,-2.4434;1.6236,1.7808,-2.6072;3.1973,1.988,-1.8362;3.4467,-1.5864,-.8939;5.5438,.0973,2.1979;5.8789,1.2065,.8862;4.2566,1.122,1.5616;5.691,-2.1192,-.898;6.7375,-.7223,-.6367;6.4641,-1.8613,.666;-2.3186,-1.3892,1.2928;-4.3456,-.7649,-1.8707;-4.1383,.9816,-1.7881;-2.7849,-.0516,-2.2248;-3.1933,.5308,1.8352;-5.1215,2.038,1.4891;-4.8376,2.1187,-.2306;-3.8847,-4.478,-1.0653;-2.647,3.2831,.1813;-3.9827,4.169,.9207;-2.9147,3.1818,1.9151; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500919/Gau-2511019.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500919/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 gas 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 1.3397 1.4363 1.2027 1.4995 1.5198 1.5091 1.5094 1.5074 1.4831 1.086 1.4787 1.085 1.0918 1.0922 1.0869 1.0892 1.0914 1.0916 1.3337 1.0864 1.4984 1.4987 1.0929 1.0928 1.0881 1.0893 1.093 1.0929 1.5118 1.4589 1.0935 1.4977 1.3325 1.1989 1.0916 1.0873 1.0912 1.494 1.0866 1.5284 1.0939 1.0904 1.0633 1.0902 1.0902 1.0905 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 46 117.2553 118.946 118.4167 120.7553 115.8303 113.2018 122.2061 114.1696 119.4633 113.5151 115.5478 121.4737 114.8337 119.4494 116.6614 114.3036 109.5087 110.9939 113.0353 107.4151 107.8474 107.8356 112.7002 110.6782 110.2753 107.8776 107.246 107.8764 125.2639 116.7233 118.0115 123.76 110.3852 125.8542 123.5172 121.2878 115.1948 110.9027 110.5804 113.1587 106.3963 107.9587 107.5486 112.0874 111.1291 111.078 107.9387 107.8336 106.5344 109.5783 106.6495 109.6684 112.6779 109.5744 108.6254 115.874 118.1861 125.9129 111.0485 112.4793 110.889 107.8166 106.7761 107.5811 127.8117 117.5187 114.6035 111.2346 108.8161 111.6791 109.0852 109.8204 106.0373 110.8798 111.2235 111.3003 108.1039 107.3801 107.7886 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 -2 179.5306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3515 182.1065 179.565 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 4.8405 -175.4325 87.382 -150.3774 -32.9322 -140.96 6.3216 3.248 150.5296 0.0925 144.6834 -142.7888 1.802 90.5631 -151.009 -29.6997 160.8197 -80.7523 40.5569 -55.4061 63.0218 -175.6689 36.1812 157.0825 -83.6291 -32.0034 88.8978 -151.8138 -177.6547 -56.7535 62.5349 136.0968 -8.2308 -5.7163 -150.044 101.0698 -79.3521 173.1281 -7.2939 -45.7983 133.7798 130.754 -49.5261 -159.1313 20.5886 -14.0087 165.7113 -0.8779 178.9167 179.549 -0.6565 118.5758 -123.6383 -2.9138 -61.2302 56.5558 177.2802 0.4261 121.3014 -120.2787 -179.7633 -58.8879 59.532 68.2581 -109.9653 -50.3092 131.4674 -171.3704 10.4062 67.7223 -171.344 -50.8257 -114.2112 6.7225 127.2407 176.551 -0.3148 -1.4752 -178.341 -109.958 129.8435 13.13 66.9849 -53.2136 -169.927 62.5614 -177.1127 -56.9023 -177.3994 -57.0735 63.1369 -61.5859 58.74 178.9504 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 1545.6820791762 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= 1.35D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.03D-07 NBFU= 595 Berny optimization. local minimum Step number 37 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00115 0.00246 0.00365 0.00390 0.00602 0.00660 0.00778 0.00792 0.00833 0.01133 0.01385 0.01443 0.01750 0.01813 0.02090 0.02148 0.02352 0.02477 0.02822 0.02872 0.03053 0.03105 0.03412 0.04075 0.04265 0.05007 0.05143 0.05491 0.05521 0.05527 0.05558 0.05590 0.05854 0.05917 0.06590 0.06785 0.07041 0.07068 0.07179 0.07313 0.07389 0.07409 0.08197 0.08851 0.09110 0.09291 0.09642 0.11973 0.12752 0.12870 0.14391 0.15472 0.15894 0.15927 0.15963 0.15983 0.15990 0.15998 0.15999 0.16001 0.16002 0.16004 0.16007 0.16018 0.16023 0.16031 0.16125 0.16128 0.16140 0.16208 0.16421 0.17629 0.18804 0.19548 0.21295 0.21852 0.22078 0.22426 0.23112 0.24716 0.24729 0.24887 0.25009 0.25543 0.27466 0.27981 0.29175 0.29754 0.30568 0.31366 0.31596 0.32032 0.32481 0.32739 0.33025 0.33267 0.33957 0.34370 0.34470 0.34479 0.34489 0.34502 0.34515 0.34589 0.34612 0.34631 0.34655 0.34666 0.34704 0.34751 0.34776 0.34803 0.34872 0.34941 0.34984 0.35140 0.35186 0.35216 0.35316 0.35449 0.35483 0.35860 0.36786 0.37442 0.38062 0.38940 0.54476 0.59745 0.63266 0.88994 1.06527 -6.07733461e-10 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 2.56785 2.77295 2.28820 2.85800 2.89880 2.86820 2.86866 2.88941 2.79418 2.04781 2.79647 2.04702 2.06862 2.06972 2.05839 2.06133 2.06799 2.06869 2.53385 2.05431 2.84812 2.85064 2.07166 2.07190 2.05870 2.06378 2.07236 2.07233 2.87196 2.75801 2.06253 2.84431 2.52735 2.27002 2.06826 2.05846 2.06784 2.83717 2.05652 2.90969 2.07257 2.06426 2.00830 2.06619 2.06651 2.06682 2.02762 2.05878 2.09453 2.09195 2.02564 1.97400 2.15655 1.97271 2.09208 1.95183 2.02662 2.10831 2.01470 2.07560 2.05174 1.99348 1.91114 1.93012 1.95910 1.88147 1.89397 1.88603 1.97006 1.92131 1.92292 1.88101 1.88199 1.88392 2.21675 2.01978 2.04663 2.15787 1.92534 2.19988 2.17966 2.10943 1.99410 1.92515 1.92441 1.98381 1.85927 1.88326 1.88309 1.95729 1.93439 1.93348 1.88796 1.88751 1.85966 1.89707 1.86720 1.88283 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0.00002 0.00003 0.00003 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00006 0.00005 0.00000 0.00004 -0.00001 -0.00012 -0.00012 -0.00013 -0.00012 -0.00011 -0.00011 -0.00012 -0.00009 -0.00011 -0.00009 -0.00007 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00004 0.00003 0.00004 -0.00003 -0.00003 -0.00002 -0.00002 0.00005 0.00004 0.00005 0.00005 0.00005 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 2.56785 2.77295 2.28820 2.85800 2.89880 2.86820 2.86866 2.88940 2.79418 2.04781 2.79646 2.04702 2.06862 2.06972 2.05839 2.06134 2.06799 2.06869 2.53385 2.05431 2.84811 2.85064 2.07166 2.07190 2.05870 2.06378 2.07236 2.07233 2.87196 2.75801 2.06253 2.84431 2.52736 2.27002 2.06827 2.05846 2.06784 2.83718 2.05652 2.90969 2.07257 2.06426 2.00830 2.06619 2.06651 2.06682 2.02761 2.05878 2.09453 2.09194 2.02566 1.97399 2.15653 1.97272 2.09207 1.95184 2.02662 2.10829 2.01468 2.07563 2.05172 1.99349 1.91114 1.93012 1.95910 1.88147 1.89396 1.88603 1.97007 1.92131 1.92292 1.88101 1.88199 1.88392 2.21676 2.01977 2.04663 2.15787 1.92534 2.19988 2.17966 2.10943 1.99410 1.92516 1.92441 1.98381 1.85927 1.88326 1.88309 1.95729 1.93439 1.93349 1.88796 1.88751 1.85965 1.89706 1.86721 1.88283 1.98797 1.91558 1.90987 2.01514 2.06103 2.20558 1.93282 1.96263 1.91939 1.89150 1.86518 1.88915 2.23182 2.04870 2.00097 1.94466 1.89785 1.94518 1.90139 1.91558 1.85652 1.93170 1.93871 1.93782 1.89081 1.87625 1.88645 3.12872 3.14991 3.17519 3.13639 0.10728 -3.02069 1.52384 -2.60549 -0.55225 -2.47123 0.12703 0.06013 2.65839 0.00574 2.52451 -2.46678 0.05200 1.53917 -2.67319 -0.56548 2.75976 -1.45261 0.65511 -1.03257 1.03825 -3.13722 0.65106 2.75360 -1.45386 -0.55631 1.54623 -2.66123 -3.07325 -0.97070 1.10502 2.36222 -0.16475 -0.09831 -2.62528 2.45771 -0.69053 -2.55820 0.57674 -0.12540 3.00953 2.22538 -0.90219 -2.84689 0.30872 -0.30038 2.85523 -0.00440 3.13641 -3.13925 0.00156 2.11954 -2.11495 0.00191 -1.02131 1.02738 -3.13894 0.00242 2.11436 -2.10831 -3.13988 -1.02794 1.03258 1.17165 -1.91619 -0.90807 2.28728 -3.05612 0.13923 1.17396 -2.99016 -0.88358 -2.02653 0.09253 2.19911 3.06911 -0.00610 -0.01220 -3.08741 -1.91094 2.27635 0.23534 1.16580 -0.93010 -2.97110 1.09247 -3.08955 -0.98980 -3.09690 -0.99574 1.10400 -1.07065 1.03051 3.13026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000431 0.000138 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.677435e-10 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 1.3588 1.4674 1.2109 1.5124 1.534 1.5178 1.518 1.529 1.4786 1.0837 1.4798 1.0832 1.0947 1.0952 1.0893 1.0908 1.0943 1.0947 1.3409 1.0871 1.5072 1.5085 1.0963 1.0964 1.0894 1.0921 1.0966 1.0966 1.5198 1.4595 1.0914 1.5051 1.3374 1.2012 1.0945 1.0893 1.0943 1.5014 1.0883 1.5397 1.0968 1.0924 1.0627 1.0934 1.0936 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 116.1741 117.9595 120.0077 119.86 116.0604 113.1016 123.5612 113.0282 119.8673 111.8314 116.1165 120.7973 115.4336 118.9234 117.5558 114.2179 109.5 110.5876 112.2481 107.8004 108.5163 108.0617 112.8764 110.0828 110.1749 107.7742 107.8299 107.9405 127.0106 115.7249 117.2635 123.637 110.314 126.0439 124.8854 120.8612 114.2534 110.3031 110.2605 113.6639 106.5285 107.9026 107.8933 112.1444 110.8323 110.7805 108.1722 108.1464 106.5504 108.6941 106.9827 107.8783 113.9016 109.7548 109.4278 115.4586 118.0883 126.3711 110.7424 112.4506 109.9727 108.3748 106.8671 108.2401 127.8735 117.3817 114.6475 111.4206 108.7391 111.4509 108.9418 109.7543 106.3711 110.6781 111.0796 111.0288 108.336 107.5011 108.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 179.2635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4757 181.9259 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 6.1487 -173.0727 87.304 -149.2897 -31.6477 -141.5901 7.2798 3.4473 152.3171 0.3264 144.6435 -141.3373 2.9798 88.1873 -153.1635 -32.4004 158.1223 -83.2286 37.5346 -59.1636 59.4856 -179.7513 37.2994 157.7661 -83.3036 -31.878 88.5888 -152.481 -176.0871 -55.6204 63.3099 135.3422 -9.4398 -5.6347 -150.4168 140.8236 -39.5581 -146.5663 33.0521 -7.1786 172.4398 127.5118 -51.6865 -163.1084 17.6933 -17.2062 163.5955 -0.2517 179.7033 -179.8648 0.0902 121.4457 -121.1729 0.1147 -58.512 58.8695 -179.843 0.1389 121.144 -120.7968 -179.9016 -58.8965 59.1627 67.131 -109.7894 -52.0276 131.0519 -175.1019 7.9777 67.2608 -171.3258 -50.6278 -116.1136 5.2997 125.9977 175.8485 -0.3482 -0.6979 -176.8945 -109.4914 130.4225 13.481 66.7929 -53.2932 -170.2347 62.5948 -177.0175 -56.7107 -177.4387 -57.051 63.2557 -61.3428 59.0449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0447545566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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4.134769 4.047001 5.232460 4.716021 6.051207 6.389141 6.823320 6.348012 7.029473 7.769590 7.639585 7.381785 3.853165 2.426131 3.792687 3.780554 4.339912 0.000000 4.550966 4.897648 2.154723 3.505274 3.078740 2.753475 1.094332 4.127356 4.121491 5.368890 6.284637 6.268693 5.762393 5.672059 6.704202 5.483759 6.169842 6.623447 7.623635 6.102336 4.319902 3.096932 3.075961 2.561663 3.764493 1.765284 0.000000 5.529742 5.301639 2.156164 3.080591 3.473979 2.814562 1.094701 3.345555 4.735511 4.329985 5.189987 5.150724 6.816259 6.913839 7.840942 6.991545 7.254142 7.749581 8.799918 7.024870 3.836909 3.689507 2.607634 3.186562 3.807375 1.766209 1.770297 0.000000 4.887808 4.903554 2.899855 2.182533 2.809772 4.339953 2.869218 1.087092 4.181776 2.077281 3.485132 2.633214 6.312200 7.092620 6.976537 7.406752 7.707466 8.718037 7.722008 8.422628 3.112535 2.590986 4.629923 5.044980 4.791774 2.243102 3.843942 3.213109 0.000000 6.711441 5.503008 5.303023 3.850992 5.095853 6.014992 6.150601 3.239269 5.633795 2.149410 1.096273 2.785238 7.677558 8.691988 8.437755 9.615471 8.874654 9.976611 9.215978 9.605085 3.469796 5.533936 6.103538 7.061997 5.759794 6.053309 7.184196 6.194473 4.113272 0.000000 7.316705 5.975845 5.031072 3.850472 5.340469 5.575557 5.674673 3.237458 6.106290 2.148972 1.096403 2.787343 8.380143 9.164048 9.321324 9.998750 9.249652 10.159059 10.212071 9.537779 3.532416 5.869950 5.353963 6.659476 5.489555 5.725390 6.734373 5.415563 4.112771 1.757217 0.000000 5.809922 4.280659 3.992750 2.709862 4.072106 4.421872 5.029550 2.713225 4.555758 2.185497 1.089418 3.493760 6.751296 7.540123 7.749204 8.486569 7.576443 8.538885 8.689858 8.019023 2.044979 4.780576 4.460660 5.495451 4.106163 5.216882 5.999711 5.041061 3.789023 1.767173 1.767174 0.000000 6.950125 6.802420 5.057573 4.088926 4.995620 6.368805 4.937325 2.611688 6.234249 2.170306 3.484149 1.092105 8.319400 9.250422 8.850960 9.625967 9.845661 10.909519 9.471573 10.584729 4.697006 4.769028 6.442931 7.186592 6.734968 4.259257 5.941541 4.943693 2.294758 3.789254 3.789732 4.336469 0.000000 7.906431 7.258605 5.596334 4.540750 5.809900 6.628961 5.647810 3.206961 6.955123 2.157504 2.796772 1.096644 9.201797 10.076268 9.905965 10.617142 10.469061 11.456091 10.633602 10.953288 4.832859 5.882573 6.471335 7.583617 6.889796 5.250323 6.725022 5.383661 3.406387 3.137288 2.603182 3.805227 1.772668 0.000000 7.343209 6.869089 5.836302 4.536140 5.579630 6.997228 6.120031 3.204468 6.538035 2.156845 2.797979 1.096630 8.560304 9.642101 9.072842 10.249691 10.132792 11.288083 9.674401 11.005781 4.783092 5.540689 7.099316 7.933509 7.101914 5.600205 7.169204 6.161664 3.402014 2.602265 3.143863 3.804573 1.772368 1.757946 0.000000 2.080339 2.308010 5.045524 4.976426 3.934474 5.083206 6.256687 6.127101 2.485613 6.974933 7.075260 8.243749 1.091442 2.149948 2.093081 3.480435 2.527651 4.023588 3.189829 4.772912 4.766811 4.344037 6.121331 5.093213 4.484239 6.521541 6.312334 7.150645 6.512180 7.258103 8.042764 6.339892 8.398971 9.117733 8.427682 0.000000 3.567523 5.230519 6.383549 7.048676 5.571267 6.430507 6.896810 8.127006 4.706670 9.319750 9.873526 10.423183 2.885693 2.151794 2.779080 1.094478 3.223592 3.859605 3.215274 5.018625 7.317546 5.474192 7.463655 5.809838 6.372304 7.099523 6.365334 7.902784 8.061192 10.270055 10.782499 9.260252 10.215969 11.305136 10.810089 3.828468 0.000000 3.957206 5.096821 5.870061 6.821796 5.469088 5.575068 6.329394 8.045641 4.710553 9.273244 9.761683 10.475689 3.500766 2.168928 4.049188 1.089290 2.716849 2.763188 4.784447 3.644620 7.050750 5.584352 6.500974 4.754164 5.590372 6.771157 5.654773 7.208889 8.048239 10.313248 10.554475 9.063807 10.314087 11.239947 11.006391 4.306004 1.770897 0.000000 2.679274 4.378362 4.810457 5.644503 4.170125 4.960786 5.180487 6.701028 3.631622 7.962367 8.625254 9.050368 2.749953 2.141961 3.189790 1.094253 3.264800 3.945830 3.943463 4.616921 6.055293 4.050656 5.966800 4.325025 5.108223 5.408720 4.612889 6.182494 6.576800 9.143208 9.471134 8.064811 8.800760 9.874409 9.552935 3.771219 1.757916 1.769211 0.000000 3.496442 2.914645 5.443092 5.757688 4.880465 4.854032 6.669108 7.148870 3.511171 8.017048 7.937282 9.432314 2.580807 2.076485 3.772342 3.492427 1.088264 2.191163 4.848041 2.872906 5.389680 5.544127 5.766017 4.625248 4.131387 7.244268 6.546276 7.409414 7.638418 8.294139 8.741977 7.018310 9.662539 10.157489 9.768757 2.180903 4.113777 3.789394 4.114041 0.000000 5.481475 5.210913 7.110964 7.779536 6.853274 6.226328 8.095806 9.225029 5.662176 10.180112 10.129093 11.610111 4.510442 3.281716 5.422388 3.979370 2.124845 1.096755 6.303614 2.161024 7.485070 7.454721 6.984231 5.643422 5.679926 8.801550 7.693046 8.758963 9.636495 10.592368 10.836340 9.174234 11.782421 12.271867 12.050630 4.458395 4.498801 3.616490 4.882040 2.480682 0.000000 4.974465 5.269044 6.532069 7.440706 6.332538 5.784506 7.249534 8.833286 5.355214 9.941405 10.140804 11.293935 4.234244 2.733037 5.076952 2.774470 2.155664 1.092360 5.932120 2.168184 7.389235 6.761739 6.586343 4.985774 5.531982 7.910011 6.662881 7.969926 9.063560 10.698349 10.858093 9.280881 11.311178 11.974656 11.823096 4.596872 3.395226 2.078692 3.613438 3.088477 1.752564 0.000000 4.405517 6.158013 7.927615 7.870627 6.542450 8.463962 8.616513 8.542708 5.641756 9.448059 9.973262 10.287811 3.722982 4.542843 2.263968 4.602114 5.602261 6.820074 1.062749 8.039198 8.078439 6.201946 9.552528 8.288180 8.215380 8.435798 8.494863 9.691142 8.464009 9.967966 11.043385 9.565458 10.101575 11.338093 10.287030 4.207056 3.886572 5.577141 4.769020 5.842641 7.166256 6.782450 0.000000 4.726516 4.268463 4.800519 5.853064 5.116439 3.685742 5.545443 7.283918 4.478640 8.325825 8.442536 9.721680 4.610886 3.474346 5.898397 3.842283 2.793769 2.180655 7.000932 1.093382 5.744290 5.793647 4.284067 2.877705 3.504811 6.424834 5.063174 6.035556 7.628236 9.159310 8.994323 7.560609 9.823681 10.240429 10.379343 4.808779 4.865370 3.389517 4.104517 3.272972 3.074019 2.522275 8.003106 0.000000 6.198407 5.615998 6.515418 7.489598 6.810046 5.295387 7.283105 8.944825 6.020176 9.914948 9.880341 11.349311 5.763212 4.481370 6.952334 4.870362 3.464133 2.185832 7.982542 1.093551 7.247729 7.513436 5.749362 4.556031 4.971844 8.187444 6.783912 7.700263 9.352891 10.557438 10.390804 8.926265 11.514766 11.837068 11.977457 5.825108 5.723181 4.215572 5.409730 3.852263 2.491126 2.513829 8.933910 1.773027 0.000000 5.232919 4.162915 5.541258 6.250833 5.722893 4.327249 6.597988 7.727340 4.812752 8.580615 8.397542 10.059125 4.842062 3.904955 6.177008 4.778987 2.753608 2.185317 7.298689 1.093713 5.836675 6.565927 4.857761 3.895425 3.708333 7.478220 6.347457 7.030569 8.276177 9.002560 8.938686 7.397706 10.336394 10.559301 10.607773 4.647936 5.684525 4.501139 5.247711 2.680163 2.530048 3.081324 8.312201 1.763784 1.770495 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:-1.0002,1.3004,.2886;-.2662,-.0115,-1.4072;1.5263,-1.1733,.9165;2.3479,-.3167,-.0209;1.0593,.2481,.5778;.7953,-2.3682,.332;1.9927,-1.3999,2.3432;3.6518,.2765,.3453;-.1038,.4724,-.3092;4.7348,.3907,-.437;4.8202,-.0826,-1.8654;5.9993,1.03,.0805;-2.2767,1.4856,-.411;-3.2341,.3882,.0236;-2.7418,2.8335,-.0996;-3.6765,.4474,1.461;-3.5513,-.5592,-.8655;-4.3979,-1.7801,-.649;-3.1621,3.9333,.1389;-3.5487,-3.0643,-.6708;2.223,-.5884,-1.0625;1.1539,.9719,1.3782;1.4554,-3.2413,.3427;-.089,-2.6096,.9315;.4708,-2.1923,-.6928;2.4571,-.5162,2.7829;1.145,-1.6813,2.9754;2.7234,-2.2143,2.3767;3.7263,.6634,1.3584;5.0665,.7543,-2.5293;5.628,-.8158,-1.9748;3.9012,-.5402,-2.2301;5.9001,1.3582,1.1174;6.842,.3307,.0222;6.2727,1.9001,-.5284;-2.0862,1.4058,-1.4827;-4.3026,1.3275,1.638;-4.236,-.4379,1.7609;-2.8054,.5403,2.1167;-3.1069,-.4849,-1.8561;-5.1474,-1.8353,-1.4478;-4.9527,-1.7201,.2901;-3.525,4.9101,.3474;-2.8202,-3.0593,.1446;-4.1771,-3.9531,-.5652;-2.9924,-3.1512,-1.6084; 0.5026846 0.1640728 0.1429742 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= 611 610 611 611 611 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= 1.87D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 2.98D-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= 611 610 610 611 611 MxSgAt= 46 MxSgA2= 46. 1 1.61413425e-01 -2.35195972e-01 5.79850278e-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 0.002433491 -0.004875805 -0.012480550 -0.002084005 0.005420952 0.013495041 0.000252228 0.006758171 -0.002177113 0.005749361 -0.002390134 0.006099876 -0.004941633 -0.006354479 -0.003513842 -0.001603598 0.003023336 0.002306885 0.001255430 0.000335192 -0.004031152 -0.001646933 -0.002532836 -0.001099532 0.010754188 0.001504606 -0.003366252 0.001259982 -0.000288258 0.000276895 -0.000279722 0.003005253 0.002225580 0.002180516 -0.002112724 -0.001456040 -0.011082330 -0.005395100 0.004486835 -0.001238960 0.000900568 -0.000411500 0.000440697 0.000015921 0.002084317 -0.001119071 0.001854606 -0.003861694 -0.000814957 -0.000082680 0.003265738 -0.002970380 -0.000335067 -0.000642854 -0.002106128 -0.004462371 -0.001934580 0.001675873 0.003703172 0.000562483 -0.001262187 0.000147197 -0.000236062 -0.001226360 -0.000065768 0.000845279 0.001820564 0.001348298 -0.000167736 -0.001538188 0.000548283 -0.001392103 -0.001073349 -0.002052031 0.001314624 0.000472682 -0.001432861 -0.000224931 -0.001683714 0.001114209 -0.000963862 0.001574205 0.001482438 0.000492802 -0.000486082 -0.000452759 -0.000884467 0.001095590 -0.001259556 0.001817762 0.001819755 0.001158873 -0.001142804 -0.001344519 0.000671950 0.000217244 -0.000707927 -0.001338382 -0.001263797 0.001618962 0.001727390 -0.000697290 0.001093847 -0.000821314 0.002143007 0.002167921 0.001014731 -0.000822070 -0.000837901 -0.001872875 -0.000129136 -0.000556075 0.001463189 0.000098508 0.002279985 -0.000841602 -0.000489842 0.000947522 -0.000069595 0.000935596 -0.001319529 -0.000020736 0.001667468 -0.000393152 -0.000052471 -0.001310071 0.000171933 0.000423632 0.000136930 0.001562343 -0.000120118 -0.001642208 -0.001338618 0.002066201 -0.000132402 0.001028245 -0.000458647 0.002001021 0.013495041 0.002924297 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -852.197393079813 -852.197394283886 -0.000001204073 -852.197394291533 -0.000000007647 -852.197394296988 -0.000000005455 -852.197394297740 -0.000000000752 -852.197394298004 -0.000000000264 -852.197394298075 -0.000000000071 -852.197394298036 0.000000000038 -852.197394298090 -0.000000000054 -852.197394298 9 8.483101387786e+02 -5.061389420037e+03 1.820751175749e+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) PT237658.100S Wed Oct 9 22:59:43 2024 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 0.180660 -0.222443 0.367309 0.292844 0.132482 -0.578431 -0.505888 -0.191305 -0.734682 0.185888 -0.774369 -0.590047 -0.508052 0.925608 0.619869 -0.628075 -0.280532 -0.421189 -0.550970 -0.502590 0.169954 0.153722 0.143568 0.140182 0.169429 0.138155 0.147023 0.140991 0.104867 0.149377 0.142839 0.139610 0.134704 0.140568 0.143534 0.188088 0.166034 0.128145 0.163225 0.131558 0.146313 0.130425 0.151775 0.137500 0.139644 0.142682 -0.00000 -19.16787 -19.11016 -10.30262 -10.25884 -10.20259 -10.18960 -10.18651 -10.18548 -10.18125 -10.17968 -10.17504 -10.17381 -10.17339 -10.16843 -10.16662 -10.16546 -10.16502 -10.16500 -10.16351 -10.16086 -1.10652 -1.02262 -0.88784 -0.83756 -0.81191 -0.79189 -0.75543 -0.74533 -0.72335 -0.70178 -0.69570 -0.69390 -0.68912 -0.64516 -0.61978 -0.57265 -0.55218 -0.54582 -0.54085 -0.53212 -0.50176 -0.49869 -0.49298 -0.47453 -0.46971 -0.45601 -0.45039 -0.44073 -0.43682 -0.43181 -0.42572 -0.41347 -0.41255 -0.40340 -0.39734 -0.38962 -0.38810 -0.38519 -0.38116 -0.37931 -0.37627 -0.37137 -0.36679 -0.35791 -0.35228 -0.34199 -0.33384 -0.32364 -0.31176 -0.29812 -0.29029 -0.28295 -0.27584 -0.25211 -0.23000 -0.01463 -0.01148 -0.00222 0.00545 0.01198 0.01400 0.01471 0.01874 0.02065 0.02591 0.02830 0.03400 0.03545 0.04025 0.04062 0.04448 0.04776 0.05234 0.05322 0.05676 0.05841 0.06609 0.06677 0.06974 0.07521 0.07776 0.08082 0.08364 0.08575 0.08874 0.09423 0.09563 0.09847 0.10245 0.10805 0.10928 0.11553 0.11754 0.11832 0.12133 0.12574 0.12843 0.13236 0.13571 0.13804 0.14011 0.14681 0.14885 0.15040 0.15278 0.15742 0.15888 0.16246 0.16636 0.16783 0.16865 0.17400 0.17729 0.18294 0.18445 0.18876 0.19218 0.19288 0.19521 0.19834 0.20083 0.20479 0.20624 0.20994 0.21337 0.21592 0.21905 0.21993 0.22397 0.22758 0.22909 0.23182 0.23247 0.23546 0.23745 0.23873 0.24326 0.24622 0.24809 0.25156 0.25340 0.25925 0.26060 0.26373 0.26736 0.27080 0.27245 0.27434 0.27756 0.28291 0.28428 0.28538 0.28898 0.29021 0.29407 0.29806 0.30273 0.30912 0.31148 0.31370 0.31812 0.32521 0.32633 0.33761 0.34329 0.35378 0.35495 0.35800 0.36070 0.36720 0.37496 0.37703 0.38351 0.38879 0.39836 0.40540 0.41150 0.41396 0.42144 0.42743 0.43038 0.43296 0.44161 0.45068 0.45829 0.45943 0.46534 0.47732 0.48185 0.48757 0.49586 0.50157 0.50811 0.51667 0.52407 0.52509 0.52776 0.53970 0.54373 0.55534 0.56133 0.56619 0.57141 0.58045 0.58887 0.59582 0.60507 0.60886 0.61160 0.61680 0.62300 0.62547 0.63074 0.63446 0.63949 0.64597 0.64864 0.65174 0.65837 0.66110 0.66488 0.67086 0.67211 0.67696 0.68349 0.68724 0.69237 0.69300 0.69688 0.69785 0.70075 0.70709 0.71011 0.71545 0.71778 0.71919 0.72433 0.72897 0.73027 0.73643 0.74071 0.74229 0.74831 0.75294 0.75740 0.76605 0.76703 0.76949 0.77287 0.78293 0.79324 0.79657 0.80110 0.80563 0.81095 0.81868 0.83087 0.83912 0.85247 0.86146 0.86590 0.88259 0.89766 0.90340 0.91085 0.92163 0.93140 0.94047 0.94791 0.96366 0.97981 0.98628 1.00349 1.00720 1.01061 1.01363 1.03161 1.04715 1.05299 1.07418 1.07648 1.08072 1.09835 1.10367 1.13713 1.13870 1.14786 1.15970 1.17733 1.18049 1.19921 1.20765 1.22563 1.23419 1.24344 1.26225 1.27192 1.28015 1.29384 1.30805 1.31734 1.32835 1.33416 1.33779 1.35077 1.36894 1.37301 1.38776 1.39951 1.40580 1.41571 1.42439 1.43660 1.44865 1.45310 1.45693 1.46394 1.46569 1.47120 1.47737 1.48381 1.50258 1.50413 1.50748 1.50912 1.52000 1.52444 1.53402 1.54013 1.54852 1.55938 1.56742 1.57077 1.57764 1.57889 1.58266 1.59099 1.59661 1.60036 1.61110 1.61545 1.61621 1.62408 1.63071 1.63382 1.64195 1.65413 1.65659 1.67623 1.67717 1.68888 1.69013 1.69666 1.70399 1.71377 1.71431 1.72230 1.73278 1.73402 1.74360 1.75095 1.75444 1.76344 1.77398 1.77955 1.78202 1.78894 1.79811 1.80934 1.81575 1.82414 1.82809 1.84740 1.85008 1.86111 1.87024 1.88417 1.88822 1.90084 1.90596 1.92164 1.92527 1.95039 1.95834 1.97021 1.97254 1.98031 2.00172 2.01199 2.02256 2.03973 2.04303 2.04834 2.06328 2.06942 2.07767 2.09285 2.10356 2.11136 2.11835 2.13091 2.13521 2.13871 2.14609 2.16373 2.17228 2.17454 2.18275 2.20353 2.22070 2.23696 2.24719 2.26016 2.28216 2.30965 2.32000 2.34243 2.34560 2.35864 2.36919 2.38904 2.40800 2.42296 2.43126 2.44325 2.44605 2.46155 2.46267 2.46764 2.47466 2.48264 2.48750 2.50490 2.50911 2.51483 2.52305 2.53322 2.53646 2.54253 2.54571 2.54985 2.55171 2.56125 2.57028 2.57974 2.58396 2.58989 2.60669 2.61204 2.61939 2.62966 2.63298 2.63411 2.64431 2.65531 2.66463 2.66743 2.67689 2.68777 2.69399 2.70127 2.70404 2.71570 2.72187 2.73753 2.75174 2.75381 2.76496 2.77110 2.77715 2.79373 2.81482 2.82002 2.83381 2.84274 2.85383 2.87285 2.88151 2.88612 2.89319 2.90692 2.91854 2.93225 2.95633 2.96453 2.97289 2.98318 2.98900 2.99814 3.00427 3.03476 3.05373 3.05895 3.06258 3.07036 3.08784 3.09149 3.10125 3.12635 3.13313 3.15549 3.16729 3.18904 3.21276 3.22229 3.24161 3.27185 3.30607 3.32016 3.34059 3.35836 3.39254 3.41186 3.44189 3.46339 3.58440 3.60194 3.64238 3.65871 3.68460 3.70339 3.71535 3.76052 3.79382 3.80577 3.80927 3.81153 3.81734 3.82079 3.82722 3.83432 3.83822 3.84743 3.84918 3.88821 3.92124 4.03943 4.08373 4.10625 4.15609 4.19485 4.22264 4.27285 4.29036 4.31008 4.40154 4.44825 4.56311 4.59522 5.13434 5.14647 5.31310 5.39755 5.66410 5.91526 23.56269 23.69134 23.71867 23.80398 23.84285 23.87766 23.89030 23.89881 23.93253 23.96947 23.97599 23.98692 23.98815 23.99533 24.01326 24.25126 24.26696 25.14643 49.94051 50.03749 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 0.153804 -0.219217 0.188742 0.654537 -0.078505 -0.545483 -0.510503 -0.032579 -0.738454 0.082489 -0.732821 -0.606247 -0.441871 0.944230 0.470913 -0.663307 -0.284435 -0.423104 -0.468684 -0.500190 0.145881 0.159413 0.144639 0.132764 0.164527 0.127578 0.148473 0.147465 0.089083 0.146782 0.146789 0.136327 0.133789 0.144431 0.143683 0.191079 0.166580 0.129245 0.164858 0.132332 0.147019 0.132417 0.152998 0.138028 0.140497 0.144006 -0.00000 7.24814467e-02 -2.70846611e-01 5.22607442e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1842 -0.6884 1.3283 1.5074 -113.6592 -119.9372 -124.5624 0.3898 -1.2457 0.6817 5.7271 -0.5509 -5.1762 0.3898 -1.2457 0.6817 13.9551 33.7883 -0.5274 -29.3548 3.3932 -6.1417 3.8122 -2.3881 3.9876 -4.6848 -7997.1193 -2006.9999 -980.8187 48.9285 -85.6002 -174.1345 39.8817 10.9764 4.8016 -1610.2483 -1495.4184 -545.2960 35.9978 -27.2932 25.5535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -852.1973943 2.987E-9 1.024E-6 4.2115204,-0.4244969,-3.7870235,-0.5871627,0.9322466,0.6397527 C01 [X(C18H26O2)] 0.087456 0.2942233 -0.5074585 -0.000002314 0.000003248 -0.000000962 -0.000001938 0.000000335 0.000001409 0.000000760 -0.000001265 -0.000002927 -0.000001369 0.000000890 -0.000000430 -0.000001231 -0.000004204 0.000004910 -0.000001122 -0.000000568 -0.000001186 0.000001296 0.000001473 0.000000343 -0.000000591 -0.000000110 0.000002240 0.000001843 -0.000000482 -0.000002010 -0.000000415 0.000000221 -0.000000073 -0.000000299 -0.000000527 -0.000000819 -0.000000928 0.000000383 0.000000560 0.000001248 -0.000000755 -0.000000604 0.000001122 -0.000000837 -0.000000629 0.000000759 0.000000172 0.000002463 -0.000000303 0.000001155 -0.000000394 -0.000000109 0.000000298 -0.000001147 0.000001325 0.000002139 -0.000000392 -0.000000512 0.000000276 -0.000000308 -0.000000806 -0.000001225 -0.000000726 0.000000784 -0.000000306 -0.000000437 0.000001799 0.000000831 -0.000000208 0.000000319 -0.000000185 -0.000000332 -0.000000078 -0.000000146 0.000000103 -0.000000170 -0.000000016 0.000000465 -0.000000300 -0.000000964 -0.000000546 0.000000324 0.000000065 0.000000320 0.000001000 -0.000000981 0.000000246 -0.000000428 -0.000000032 -0.000000248 -0.000000382 -0.000000539 0.000000747 0.000000088 -0.000000371 0.000000261 0.000000153 0.000000657 0.000000366 0.000000257 -0.000000695 0.000000476 0.000000439 -0.000000465 0.000000354 0.000000160 -0.000000610 0.000000674 -0.000000137 0.000000506 0.000000402 -0.000000104 -0.000000059 -0.000000068 -0.000000031 0.000000078 -0.000000230 0.000000037 -0.000000076 -0.000000021 -0.000000665 -0.000000033 0.000000581 0.000000134 0.000000365 -0.000000392 -0.000000475 0.000000188 -0.000000610 -0.000000208 0.000000054 0.000000356 0.000000404 0.000000467 -0.000000545 0.000000381 0.000000863 -0.000000697 0.000000287 0.000000786 -0.000000336 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:-1.0058,-1.1635,-.3613;-.2054,.0148,1.4012;1.6493,1.2025,-.8597;2.423,.2546,.0292;1.1071,-.2082,-.5969;.9821,2.4015,-.2109;2.129,1.4801,-2.2729;3.6941,-.3866,-.3702;-.0675,-.4176,.2786;4.7685,-.5999,.4032;4.8769,-.2091,1.8548;5.9979,-1.2769,-.1498;-2.2913,-1.3179,.3293;-3.1884,-.1495,-.0444;-2.8269,-2.6206,-.0531;-3.6315,-.108,-1.4823;-3.4561,.7645,.8946;-4.2363,2.0384,.7452;-3.3047,-3.6821,-.3496;-3.3202,3.2727,.8344;2.3114,.4762,1.0841;1.1641,-.8921,-1.435;1.6876,3.2377,-.1758;.1127,2.7214,-.7952;.6473,2.1885,.8035;2.5464,.5979,-2.76;1.2983,1.8397,-2.8879;2.902,2.2552,-2.2638;3.7493,-.7221,-1.4027;5.0776,-1.0922,2.4725;5.7224,.4733,2.0021;3.9831,.2765,2.2448;5.8827,-1.5433,-1.2026;6.8765,-.6275,-.0554;6.2239,-2.1917,.4112;-2.0982,-1.3059,1.4034;-4.3032,-.9429,-1.7052;-4.1428,.8205,-1.7334;-2.7657,-.2118,-2.1433;-3.0175,.6137,1.8792;-4.9829,2.0905,1.5469;-4.7922,2.0584,-.1949;-3.7188,-4.6257,-.6095;-2.5919,3.2727,.0189;-3.9002,4.198,.7776;-2.7613,3.2795,1.7745; Gaussian 16 GINC-HAMILTON21 APULGAR Optimization Empenthrin_EZ CONF57 gas 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:-1.0058,-1.1635,-.3613;-.2054,.0148,1.4012;1.6493,1.2025,-.8597;2.423,.2546,.0292;1.1071,-.2082,-.5969;.9821,2.4015,-.2109;2.129,1.4801,-2.2729;3.6941,-.3866,-.3702;-.0675,-.4176,.2786;4.7685,-.5999,.4032;4.8769,-.2091,1.8548;5.9979,-1.2769,-.1498;-2.2913,-1.3179,.3293;-3.1884,-.1495,-.0444;-2.8269,-2.6206,-.0531;-3.6315,-.108,-1.4823;-3.4561,.7645,.8946;-4.2363,2.0384,.7452;-3.3047,-3.6821,-.3496;-3.3202,3.2727,.8344;2.3114,.4762,1.0841;1.1641,-.8921,-1.435;1.6876,3.2377,-.1758;.1127,2.7214,-.7952;.6473,2.1885,.8035;2.5464,.5979,-2.76;1.2983,1.8397,-2.8879;2.902,2.2552,-2.2638;3.7493,-.7221,-1.4027;5.0776,-1.0922,2.4725;5.7224,.4733,2.0021;3.9831,.2765,2.2448;5.8827,-1.5433,-1.2026;6.8765,-.6275,-.0554;6.2239,-2.1917,.4112;-2.0982,-1.3059,1.4034;-4.3032,-.9429,-1.7052;-4.1428,.8205,-1.7334;-2.7657,-.2118,-2.1433;-3.0175,.6137,1.8792;-4.9829,2.0905,1.5469;-4.7922,2.0584,-.1949;-3.7188,-4.6257,-.6095;-2.5919,3.2727,.0189;-3.9002,4.198,.7776;-2.7613,3.2795,1.7745; Optimization Empenthrin_EZ CONF57 gas 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 1.3588 1.4674 1.2109 1.5124 1.534 1.5178 1.518 1.529 1.4786 1.0837 1.4798 1.0832 1.0947 1.0952 1.0893 1.0908 1.0943 1.0947 1.3409 1.0871 1.5072 1.5085 1.0963 1.0964 1.0894 1.0921 1.0966 1.0966 1.5198 1.4595 1.0914 1.5051 1.3374 1.2012 1.0945 1.0893 1.0943 1.5014 1.0883 1.5397 1.0968 1.0924 1.0627 1.0934 1.0936 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 46 116.1741 117.9595 120.0077 119.86 116.0604 113.1016 123.5612 113.0282 119.8673 111.8314 116.1165 120.7973 115.4336 118.9234 117.5558 114.2179 109.5 110.5876 112.2481 107.8004 108.5163 108.0617 112.8764 110.0828 110.1749 107.7742 107.8299 107.9405 127.0106 115.7249 117.2635 123.637 110.314 126.0439 124.8854 120.8612 114.2534 110.3031 110.2605 113.6639 106.5285 107.9026 107.8933 112.1444 110.8323 110.7805 108.1722 108.1464 106.5504 108.6941 106.9827 107.8783 113.9016 109.7548 109.4278 115.4586 118.0883 126.3711 110.7424 112.4506 109.9727 108.3748 106.8671 108.2401 127.8735 117.3817 114.6475 111.4206 108.7391 111.4509 108.9418 109.7543 106.3711 110.6781 111.0796 111.0288 108.336 107.5011 108.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 179.2635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4757 181.9259 179.7019 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 6.1487 -173.0727 87.304 -149.2897 -31.6477 -141.5901 7.2798 3.4473 152.3171 0.3264 144.6435 -141.3373 2.9798 88.1873 -153.1635 -32.4004 158.1223 -83.2286 37.5346 -59.1636 59.4856 -179.7513 37.2994 157.7661 -83.3036 -31.878 88.5888 -152.481 -176.0871 -55.6204 63.3099 135.3422 -9.4398 -5.6347 -150.4168 140.8236 -39.5581 -146.5663 33.0521 -7.1786 172.4398 127.5118 -51.6865 -163.1084 17.6933 -17.2062 163.5955 -0.2517 179.7033 -179.8648 0.0902 121.4457 -121.1729 0.1147 -58.512 58.8695 -179.843 0.1389 121.144 -120.7968 -179.9016 -58.8965 59.1627 67.131 -109.7894 -52.0276 131.0519 -175.1019 7.9777 67.2608 -171.3258 -50.6278 -116.1136 5.2997 125.9977 175.8485 -0.3482 -0.6979 -176.8945 -109.4914 130.4225 13.481 66.7929 -53.2932 -170.2347 62.5948 -177.0175 -56.7107 -177.4387 -57.051 63.2557 -61.3428 59.0449 179.3516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00085 0.00113 0.00118 0.00178 0.00234 0.00258 0.00261 0.00314 0.00357 0.00562 0.01448 0.01450 0.01828 0.01885 0.01894 0.01949 0.02089 0.02160 0.02447 0.02685 0.02882 0.02939 0.03463 0.03550 0.04109 0.04288 0.04385 0.04433 0.04549 0.04580 0.04585 0.04609 0.04739 0.05238 0.05532 0.05576 0.05639 0.05843 0.05904 0.06001 0.06061 0.06309 0.06409 0.07579 0.07807 0.08976 0.09124 0.09562 0.10706 0.11154 0.11938 0.12047 0.12051 0.12090 0.12149 0.12367 0.12544 0.13046 0.13074 0.13746 0.13864 0.14035 0.14141 0.14199 0.14404 0.14610 0.14643 0.14673 0.15016 0.15748 0.16014 0.16115 0.16726 0.17111 0.17185 0.18240 0.18985 0.19446 0.20869 0.21232 0.21327 0.21815 0.23217 0.23592 0.25068 0.25450 0.25917 0.27640 0.28140 0.29767 0.30373 0.30997 0.31664 0.31724 0.31989 0.32148 0.32238 0.32371 0.32526 0.32700 0.32874 0.32898 0.32932 0.33118 0.33193 0.33282 0.33315 0.33324 0.33562 0.33673 0.33702 0.34057 0.34151 0.34161 0.34368 0.34378 0.34787 0.34875 0.34986 0.35024 0.35518 0.35571 0.36954 0.37003 0.38475 0.41182 0.47037 0.61500 0.62227 0.83482 1.09250 Angle between quadratic step and forces= 73.44 degrees. 1 2 0.00021757 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 2.56785 2.77295 2.28820 2.85800 2.89880 2.86820 2.86866 2.88941 2.79418 2.04781 2.79647 2.04702 2.06862 2.06972 2.05839 2.06133 2.06799 2.06869 2.53385 2.05431 2.84812 2.85064 2.07166 2.07190 2.05870 2.06378 2.07236 2.07233 2.87196 2.75801 2.06253 2.84431 2.52735 2.27002 2.06826 2.05846 2.06784 2.83717 2.05652 2.90969 2.07257 2.06426 2.00830 2.06619 2.06651 2.06682 2.02762 2.05878 2.09453 2.09195 2.02564 1.97400 2.15655 1.97271 2.09208 1.95183 2.02662 2.10831 2.01470 2.07560 2.05174 1.99348 1.91114 1.93012 1.95910 1.88147 1.89397 1.88603 1.97006 1.92131 1.92292 1.88101 1.88199 1.88392 2.21675 2.01978 2.04663 2.15787 1.92534 2.19988 2.17966 2.10943 1.99410 1.92515 1.92441 1.98381 1.85927 1.88326 1.88309 1.95729 1.93439 1.93348 1.88796 1.88751 1.85966 1.89707 1.86720 1.88283 1.98796 1.91558 1.90987 2.01513 2.06103 2.20559 1.93282 1.96263 1.91939 1.89150 1.86518 1.88915 2.23181 2.04870 2.00098 1.94466 1.89786 1.94519 1.90139 1.91557 1.85653 1.93170 1.93870 1.93782 1.89082 1.87625 1.88645 3.12874 3.14990 3.17521 3.13639 0.10732 -3.02069 1.52374 -2.60560 -0.55236 -2.47121 0.12706 0.06017 2.65844 0.00570 2.52450 -2.46680 0.05201 1.53916 -2.67321 -0.56549 2.75975 -1.45261 0.65510 -1.03260 1.03822 -3.13725 0.65100 2.75354 -1.45392 -0.55638 1.54617 -2.66129 -3.07330 -0.97076 1.10497 2.36217 -0.16476 -0.09834 -2.62527 2.45784 -0.69042 -2.55806 0.57687 -0.12529 3.00964 2.22550 -0.90210 -2.84678 0.30881 -0.30030 2.85528 -0.00439 3.13642 -3.13923 0.00157 2.11963 -2.11487 0.00200 -1.02123 1.02747 -3.13885 0.00242 2.11436 -2.10830 -3.13987 -1.02794 1.03258 1.17166 -1.91619 -0.90805 2.28729 -3.05610 0.13924 1.17392 -2.99020 -0.88362 -2.02657 0.09250 2.19907 3.06913 -0.00608 -0.01218 -3.08739 -1.91099 2.27630 0.23529 1.16576 -0.93014 -2.97116 1.09249 -3.08954 -0.98979 -3.09689 -0.99573 1.10402 -1.07063 1.03053 3.13028 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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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-0.00008 -0.00008 -0.00008 0.00004 0.00006 0.00003 0.00005 0.00002 0.00005 -0.00006 -0.00006 -0.00006 -0.00009 -0.00009 -0.00009 -0.00006 -0.00004 -0.00003 -0.00001 0.00025 0.00024 0.00024 0.00023 0.00022 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00004 -0.00000 -0.00004 0.00003 -0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00004 0.00015 0.00017 0.00017 -0.00004 -0.00004 -0.00006 -0.00007 0.00005 -0.00000 0.00002 -0.00003 0.00009 0.00009 0.00009 0.00007 0.00007 0.00007 0.00011 0.00012 0.00011 0.00030 0.00030 0.00030 0.00029 0.00029 0.00029 0.00027 0.00027 0.00027 0.00009 0.00002 0.00008 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00019 -0.00016 -0.00019 -0.00016 -0.00014 -0.00011 0.00002 -0.00001 0.00001 -0.00002 -0.00034 -0.00034 -0.00034 -0.00031 -0.00031 -0.00031 -0.00006 -0.00005 -0.00006 -0.00008 -0.00008 -0.00008 0.00004 0.00006 0.00003 0.00005 0.00002 0.00005 -0.00006 -0.00006 -0.00006 -0.00009 -0.00009 -0.00009 -0.00006 -0.00004 -0.00003 -0.00001 0.00025 0.00024 0.00024 0.00023 0.00022 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.56784 2.77295 2.28820 2.85800 2.89881 2.86820 2.86866 2.88940 2.79418 2.04781 2.79646 2.04702 2.06862 2.06972 2.05839 2.06134 2.06799 2.06869 2.53385 2.05431 2.84811 2.85064 2.07166 2.07190 2.05870 2.06378 2.07236 2.07233 2.87196 2.75800 2.06253 2.84431 2.52736 2.27002 2.06827 2.05846 2.06784 2.83718 2.05652 2.90969 2.07256 2.06426 2.00830 2.06619 2.06651 2.06682 2.02762 2.05878 2.09452 2.09193 2.02568 1.97399 2.15651 1.97274 2.09206 1.95185 2.02662 2.10827 2.01468 2.07563 2.05173 1.99350 1.91114 1.93012 1.95910 1.88147 1.89396 1.88603 1.97007 1.92131 1.92291 1.88101 1.88199 1.88392 2.21677 2.01977 2.04663 2.15787 1.92534 2.19988 2.17966 2.10943 1.99410 1.92515 1.92441 1.98381 1.85927 1.88326 1.88309 1.95729 1.93439 1.93349 1.88796 1.88751 1.85965 1.89705 1.86721 1.88283 1.98798 1.91558 1.90987 2.01514 2.06103 2.20558 1.93282 1.96263 1.91939 1.89150 1.86518 1.88915 2.23181 2.04870 2.00098 1.94465 1.89786 1.94518 1.90140 1.91558 1.85652 1.93170 1.93871 1.93782 1.89082 1.87625 1.88645 3.12873 3.14991 3.17519 3.13639 0.10725 -3.02073 1.52390 -2.60542 -0.55218 -2.47125 0.12701 0.06011 2.65837 0.00574 2.52450 -2.46678 0.05198 1.53925 -2.67312 -0.56540 2.75982 -1.45254 0.65517 -1.03249 1.03833 -3.13714 0.65129 2.75383 -1.45362 -0.55608 1.54646 -2.66100 -3.07303 -0.97049 1.10524 2.36226 -0.16474 -0.09827 -2.62526 2.45784 -0.69040 -2.55807 0.57687 -0.12528 3.00966 2.22531 -0.90226 -2.84697 0.30864 -0.30044 2.85517 -0.00437 3.13641 -3.13922 0.00156 2.11929 -2.11521 0.00166 -1.02154 1.02715 -3.13917 0.00237 2.11431 -2.10836 -3.13996 -1.02802 1.03250 1.17169 -1.91612 -0.90803 2.28734 -3.05609 0.13928 1.17386 -2.99026 -0.88368 -2.02666 0.09240 2.19898 3.06907 -0.00612 -0.01221 -3.08740 -1.91074 2.27654 0.23553 1.16598 -0.92992 -2.97093 1.09249 -3.08954 -0.98979 -3.09689 -0.99573 1.10402 -1.07063 1.03053 3.13028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001014 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.306416e-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 1.3588 1.4674 1.2109 1.5124 1.534 1.5178 1.518 1.529 1.4786 1.0837 1.4798 1.0832 1.0947 1.0952 1.0893 1.0908 1.0943 1.0947 1.3409 1.0871 1.5072 1.5085 1.0963 1.0964 1.0894 1.0921 1.0966 1.0966 1.5198 1.4595 1.0914 1.5051 1.3374 1.2012 1.0945 1.0893 1.0943 1.5014 1.0883 1.5397 1.0968 1.0924 1.0627 1.0934 1.0936 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 116.1741 117.9595 120.0077 119.86 116.0604 113.1016 123.5612 113.0282 119.8673 111.8314 116.1165 120.7973 115.4336 118.9234 117.5558 114.2179 109.5 110.5876 112.2481 107.8004 108.5163 108.0617 112.8764 110.0828 110.1749 107.7742 107.8299 107.9405 127.0106 115.7249 117.2635 123.637 110.314 126.0439 124.8854 120.8612 114.2534 110.3031 110.2605 113.6639 106.5285 107.9026 107.8933 112.1444 110.8323 110.7805 108.1722 108.1464 106.5504 108.6941 106.9827 107.8783 113.9016 109.7548 109.4278 115.4586 118.0883 126.3711 110.7424 112.4506 109.9727 108.3748 106.8671 108.2401 127.8735 117.3817 114.6475 111.4206 108.7391 111.4509 108.9418 109.7543 106.3711 110.6781 111.0796 111.0288 108.336 107.5011 108.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 179.2635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4757 181.9259 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 6.1487 -173.0727 87.304 -149.2897 -31.6477 -141.5901 7.2798 3.4473 152.3171 0.3264 144.6435 -141.3373 2.9798 88.1873 -153.1635 -32.4004 158.1223 -83.2286 37.5346 -59.1636 59.4856 -179.7513 37.2994 157.7661 -83.3036 -31.878 88.5888 -152.481 -176.0871 -55.6204 63.3099 135.3422 -9.4398 -5.6347 -150.4168 140.8236 -39.5581 -146.5663 33.0521 -7.1786 172.4398 127.5118 -51.6865 -163.1084 17.6933 -17.2062 163.5955 -0.2517 179.7033 -179.8648 0.0902 121.4457 -121.1729 0.1147 -58.512 58.8695 -179.843 0.1389 121.144 -120.7968 -179.9016 -58.8965 59.1627 67.131 -109.7894 -52.0276 131.0519 -175.1019 7.9777 67.2608 -171.3258 -50.6278 -116.1136 5.2997 125.9977 175.8485 -0.3482 -0.6979 -176.8945 -109.4914 130.4225 13.481 66.7929 -53.2932 -170.2347 62.5948 -177.0175 -56.7107 -177.4387 -57.051 63.2557 -61.3428 59.0449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 616 A 596 A 596 928 616 75 75 1540.1749539033 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 -0.0442426929 0.000000 2.266164 0.000000 3.591114 3.156252 0.000000 3.731012 2.974630 1.512389 0.000000 2.330781 2.400992 1.533979 1.529011 0.000000 4.084566 3.115333 1.517784 2.596815 2.641050 0.000000 4.524368 4.592961 1.518028 2.624522 2.589115 2.533005 0.000000 4.763713 4.301758 2.635552 1.478615 2.603059 3.892854 3.091048 0.000000 1.358846 1.210863 2.620590 2.591601 1.479826 3.047675 3.864659 3.817217 0.000000 5.851886 5.110114 3.817424 2.524106 3.815681 4.870591 4.295915 1.340856 4.840953 0.000000 6.358383 5.107471 4.447272 3.093431 4.496956 5.123705 5.238518 2.526075 5.193732 1.507159 0.000000 7.007813 6.523400 5.055842 3.893203 5.026128 6.220370 5.203569 2.479628 6.140855 1.508495 2.532767 0.000000 1.467384 2.697428 4.826434 4.978718 3.693019 4.984056 5.842872 6.097681 2.399738 7.096578 7.412198 8.303119 0.000000 2.427447 3.318919 5.088830 5.626470 4.331306 4.891651 5.991377 6.894328 3.149097 7.982205 8.286192 9.255841 1.519778 0.000000 2.352518 3.991567 5.941623 5.986231 4.646675 6.305115 6.804686 6.900332 3.546534 7.872799 8.294876 8.927010 1.459475 2.497434 0.000000 3.043840 4.479686 5.476500 6.250876 4.821640 5.403595 6.027472 7.414786 3.987366 8.623033 9.140022 9.791176 2.557691 1.505145 3.000502 0.000000 3.361254 3.374196 5.416097 5.964266 4.898262 4.857891 6.460504 7.351837 3.641334 8.351387 8.444436 9.728036 2.452024 1.337419 3.571063 2.538037 0.000000 4.681086 4.557787 6.157493 6.931196 5.949813 5.317653 7.066648 8.367579 4.860960 9.389555 9.451662 10.794948 3.901376 2.551125 4.932521 3.151856 1.501367 0.000000 3.410016 5.132050 6.975788 6.960424 5.620764 7.443506 7.737721 7.735867 4.640206 8.674235 9.157535 9.610543 2.660305 3.547697 1.201245 3.763539 4.619825 5.898347 0.000000 5.144488 4.542769 5.643670 6.537706 5.810823 4.512285 6.523933 8.002600 4.950468 8.978249 8.964179 10.416014 4.731520 3.535654 5.980109 4.110076 2.512657 1.539744 7.054875 0.000000 3.972645 2.578336 2.178042 1.083656 2.178194 2.674106 3.508588 2.184326 2.665822 2.767462 2.765077 4.264504 4.997364 5.649181 6.106206 6.499666 5.777756 6.740014 7.133559 6.292617 0.000000 2.436219 3.277525 2.225702 2.245821 1.083237 3.518417 2.694477 2.791111 2.162965 4.056598 5.007453 5.016516 3.903078 4.629241 4.563497 4.859520 5.432980 6.519621 5.378901 6.527185 3.087799 0.000000 5.163316 4.056774 2.147364 3.079278 3.519739 1.094664 2.771610 4.147232 4.080171 4.955211 5.116150 6.241847 6.069648 5.938540 7.396997 6.418238 5.806920 6.113894 8.534472 5.108781 3.098704 4.349121 0.000000 4.065895 3.500114 2.161558 3.478878 3.100072 1.095250 2.791009 4.760989 3.322414 5.843261 6.189371 7.144130 4.833138 4.438761 6.142314 4.742987 4.406917 4.664003 7.271944 3.839776 3.661531 3.817292 1.769433 0.000000 3.914765 2.410213 2.177623 2.737239 2.813606 1.089253 3.487281 4.158286 2.752780 4.991884 4.974217 6.445595 4.599468 4.571437 5.994248 5.367204 4.344418 4.886313 7.170186 4.113104 2.404057 3.842874 1.772594 1.767994 0.000000 4.634045 5.022727 2.186711 2.812972 2.720340 3.492574 1.090811 2.828015 4.134769 4.047001 5.232460 4.716021 6.051207 6.389141 6.823320 6.348012 7.029473 7.769590 7.639585 7.381785 3.853165 2.426131 3.792687 3.780554 4.339912 0.000000 4.550966 4.897648 2.154723 3.505274 3.078740 2.753475 1.094332 4.127356 4.121491 5.368890 6.284637 6.268693 5.762393 5.672059 6.704202 5.483759 6.169842 6.623447 7.623635 6.102336 4.319902 3.096932 3.075961 2.561663 3.764493 1.765284 0.000000 5.529742 5.301639 2.156164 3.080591 3.473979 2.814562 1.094701 3.345555 4.735511 4.329985 5.189987 5.150724 6.816259 6.913839 7.840942 6.991545 7.254142 7.749581 8.799918 7.024870 3.836909 3.689507 2.607634 3.186562 3.807375 1.766209 1.770297 0.000000 4.887808 4.903554 2.899855 2.182533 2.809772 4.339953 2.869218 1.087092 4.181776 2.077281 3.485132 2.633214 6.312200 7.092620 6.976537 7.406752 7.707466 8.718037 7.722008 8.422628 3.112535 2.590986 4.629923 5.044980 4.791774 2.243102 3.843942 3.213109 0.000000 6.711441 5.503008 5.303023 3.850992 5.095853 6.014992 6.150601 3.239269 5.633795 2.149410 1.096273 2.785238 7.677558 8.691988 8.437755 9.615471 8.874654 9.976611 9.215978 9.605085 3.469796 5.533936 6.103538 7.061997 5.759794 6.053309 7.184196 6.194473 4.113272 0.000000 7.316705 5.975845 5.031072 3.850472 5.340469 5.575557 5.674673 3.237458 6.106290 2.148972 1.096403 2.787343 8.380143 9.164048 9.321324 9.998750 9.249652 10.159059 10.212071 9.537779 3.532416 5.869950 5.353963 6.659476 5.489555 5.725390 6.734373 5.415563 4.112771 1.757217 0.000000 5.809922 4.280659 3.992750 2.709862 4.072106 4.421872 5.029550 2.713225 4.555758 2.185497 1.089418 3.493760 6.751296 7.540123 7.749204 8.486569 7.576443 8.538885 8.689858 8.019023 2.044979 4.780576 4.460660 5.495451 4.106163 5.216882 5.999711 5.041061 3.789023 1.767173 1.767174 0.000000 6.950125 6.802420 5.057573 4.088926 4.995620 6.368805 4.937325 2.611688 6.234249 2.170306 3.484149 1.092105 8.319400 9.250422 8.850960 9.625967 9.845661 10.909519 9.471573 10.584729 4.697006 4.769028 6.442931 7.186592 6.734968 4.259257 5.941541 4.943693 2.294758 3.789254 3.789732 4.336469 0.000000 7.906431 7.258605 5.596334 4.540750 5.809900 6.628961 5.647810 3.206961 6.955123 2.157504 2.796772 1.096644 9.201797 10.076268 9.905965 10.617142 10.469061 11.456091 10.633602 10.953288 4.832859 5.882573 6.471335 7.583617 6.889796 5.250323 6.725022 5.383661 3.406387 3.137288 2.603182 3.805227 1.772668 0.000000 7.343209 6.869089 5.836302 4.536140 5.579630 6.997228 6.120031 3.204468 6.538035 2.156845 2.797979 1.096630 8.560304 9.642101 9.072842 10.249691 10.132792 11.288083 9.674401 11.005781 4.783092 5.540689 7.099316 7.933509 7.101914 5.600205 7.169204 6.161664 3.402014 2.602265 3.143863 3.804573 1.772368 1.757946 0.000000 2.080339 2.308010 5.045524 4.976426 3.934474 5.083206 6.256687 6.127101 2.485613 6.974933 7.075260 8.243749 1.091442 2.149948 2.093081 3.480435 2.527651 4.023588 3.189829 4.772912 4.766811 4.344037 6.121331 5.093213 4.484239 6.521541 6.312334 7.150645 6.512180 7.258103 8.042764 6.339892 8.398971 9.117733 8.427682 0.000000 3.567523 5.230519 6.383549 7.048676 5.571267 6.430507 6.896810 8.127006 4.706670 9.319750 9.873526 10.423183 2.885693 2.151794 2.779080 1.094478 3.223592 3.859605 3.215274 5.018625 7.317546 5.474192 7.463655 5.809838 6.372304 7.099523 6.365334 7.902784 8.061192 10.270055 10.782499 9.260252 10.215969 11.305136 10.810089 3.828468 0.000000 3.957206 5.096821 5.870061 6.821796 5.469088 5.575068 6.329394 8.045641 4.710553 9.273244 9.761683 10.475689 3.500766 2.168928 4.049188 1.089290 2.716849 2.763188 4.784447 3.644620 7.050750 5.584352 6.500974 4.754164 5.590372 6.771157 5.654773 7.208889 8.048239 10.313248 10.554475 9.063807 10.314087 11.239947 11.006391 4.306004 1.770897 0.000000 2.679274 4.378362 4.810457 5.644503 4.170125 4.960786 5.180487 6.701028 3.631622 7.962367 8.625254 9.050368 2.749953 2.141961 3.189790 1.094253 3.264800 3.945830 3.943463 4.616921 6.055293 4.050656 5.966800 4.325025 5.108223 5.408720 4.612889 6.182494 6.576800 9.143208 9.471134 8.064811 8.800760 9.874409 9.552935 3.771219 1.757916 1.769211 0.000000 3.496442 2.914645 5.443092 5.757688 4.880465 4.854032 6.669108 7.148870 3.511171 8.017048 7.937282 9.432314 2.580807 2.076485 3.772342 3.492427 1.088264 2.191163 4.848041 2.872906 5.389680 5.544127 5.766017 4.625248 4.131387 7.244268 6.546276 7.409414 7.638418 8.294139 8.741977 7.018310 9.662539 10.157489 9.768757 2.180903 4.113777 3.789394 4.114041 0.000000 5.481475 5.210913 7.110964 7.779536 6.853274 6.226328 8.095806 9.225029 5.662176 10.180112 10.129093 11.610111 4.510442 3.281716 5.422388 3.979370 2.124845 1.096755 6.303614 2.161024 7.485070 7.454721 6.984231 5.643422 5.679926 8.801550 7.693046 8.758963 9.636495 10.592368 10.836340 9.174234 11.782421 12.271867 12.050630 4.458395 4.498801 3.616490 4.882040 2.480682 0.000000 4.974465 5.269044 6.532069 7.440706 6.332538 5.784506 7.249534 8.833286 5.355214 9.941405 10.140804 11.293935 4.234244 2.733037 5.076952 2.774470 2.155664 1.092360 5.932120 2.168184 7.389235 6.761739 6.586343 4.985774 5.531982 7.910011 6.662881 7.969926 9.063560 10.698349 10.858093 9.280881 11.311178 11.974656 11.823096 4.596872 3.395226 2.078692 3.613438 3.088477 1.752564 0.000000 4.405517 6.158013 7.927615 7.870627 6.542450 8.463962 8.616513 8.542708 5.641756 9.448059 9.973262 10.287811 3.722982 4.542843 2.263968 4.602114 5.602261 6.820074 1.062749 8.039198 8.078439 6.201946 9.552528 8.288180 8.215380 8.435798 8.494863 9.691142 8.464009 9.967966 11.043385 9.565458 10.101575 11.338093 10.287030 4.207056 3.886572 5.577141 4.769020 5.842641 7.166256 6.782450 0.000000 4.726516 4.268463 4.800519 5.853064 5.116439 3.685742 5.545443 7.283918 4.478640 8.325825 8.442536 9.721680 4.610886 3.474346 5.898397 3.842283 2.793769 2.180655 7.000932 1.093382 5.744290 5.793647 4.284067 2.877705 3.504811 6.424834 5.063174 6.035556 7.628236 9.159310 8.994323 7.560609 9.823681 10.240429 10.379343 4.808779 4.865370 3.389517 4.104517 3.272972 3.074019 2.522275 8.003106 0.000000 6.198407 5.615998 6.515418 7.489598 6.810046 5.295387 7.283105 8.944825 6.020176 9.914948 9.880341 11.349311 5.763212 4.481370 6.952334 4.870362 3.464133 2.185832 7.982542 1.093551 7.247729 7.513436 5.749362 4.556031 4.971844 8.187444 6.783912 7.700263 9.352891 10.557438 10.390804 8.926265 11.514766 11.837068 11.977457 5.825108 5.723181 4.215572 5.409730 3.852263 2.491126 2.513829 8.933910 1.773027 0.000000 5.232919 4.162915 5.541258 6.250833 5.722893 4.327249 6.597988 7.727340 4.812752 8.580615 8.397542 10.059125 4.842062 3.904955 6.177008 4.778987 2.753608 2.185317 7.298689 1.093713 5.836675 6.565927 4.857761 3.895425 3.708333 7.478220 6.347457 7.030569 8.276177 9.002560 8.938686 7.397706 10.336394 10.559301 10.607773 4.647936 5.684525 4.501139 5.247711 2.680163 2.530048 3.081324 8.312201 1.763784 1.770495 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:-1.0002,1.3004,.2886;-.2662,-.0115,-1.4072;1.5263,-1.1733,.9165;2.3479,-.3167,-.0209;1.0593,.2481,.5778;.7953,-2.3682,.332;1.9927,-1.3999,2.3432;3.6518,.2765,.3453;-.1038,.4724,-.3092;4.7348,.3907,-.437;4.8202,-.0826,-1.8654;5.9993,1.03,.0805;-2.2767,1.4856,-.411;-3.2341,.3882,.0236;-2.7418,2.8335,-.0996;-3.6765,.4474,1.461;-3.5513,-.5592,-.8655;-4.3979,-1.7801,-.649;-3.1621,3.9333,.1389;-3.5487,-3.0643,-.6708;2.223,-.5884,-1.0625;1.1539,.9719,1.3782;1.4554,-3.2413,.3427;-.089,-2.6096,.9315;.4708,-2.1923,-.6928;2.4571,-.5162,2.7829;1.145,-1.6813,2.9754;2.7234,-2.2143,2.3767;3.7263,.6634,1.3584;5.0665,.7543,-2.5293;5.628,-.8158,-1.9748;3.9012,-.5402,-2.2301;5.9001,1.3582,1.1174;6.842,.3307,.0222;6.2727,1.9001,-.5284;-2.0862,1.4058,-1.4827;-4.3026,1.3275,1.638;-4.236,-.4379,1.7609;-2.8054,.5403,2.1167;-3.1069,-.4849,-1.8561;-5.1474,-1.8353,-1.4478;-4.9527,-1.7201,.2901;-3.525,4.9101,.3474;-2.8202,-3.0593,.1446;-4.1771,-3.9531,-.5652;-2.9924,-3.1512,-1.6084; 0.5026846 0.1640728 0.1429742 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= 1.87D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 2.98D-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= 611 610 610 611 611 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.197394297979 -852.197394298 1 8.483101385427e+02 -5.061389422339e+03 1.820751178288e+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 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= 770000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.18% of shell-pairs survive, threshold= 0.20 IRatSp=75. 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= 1.90D+02 5.34D+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= 3.68D+01 1.32D+00. 138 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 6.16D-01 8.54D-02. 138 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 2.08D-03 4.55D-03. 138 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 4.32D-06 1.38D-04. 104 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 5.66D-09 5.27D-06. 26 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 6.38D-12 2.07D-07. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 7.16D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 823 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.270 1.799 228.387 -9.751 9.183 190.011 318.953 -5.948 324.913 -17.087 26.461 299.865 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74333.600S 2024-10-10T02:12:34.000 -19.16787 -19.11016 -10.30262 -10.25884 -10.20259 -10.18960 -10.18651 -10.18548 -10.18124 -10.17968 -10.17504 -10.17381 -10.17339 -10.16843 -10.16662 -10.16546 -10.16502 -10.16500 -10.16351 -10.16086 -1.10652 -1.02262 -0.88784 -0.83756 -0.81191 -0.79189 -0.75543 -0.74533 -0.72335 -0.70178 -0.69570 -0.69390 -0.68912 -0.64516 -0.61978 -0.57265 -0.55218 -0.54582 -0.54085 -0.53212 -0.50176 -0.49869 -0.49298 -0.47453 -0.46971 -0.45601 -0.45039 -0.44073 -0.43682 -0.43181 -0.42572 -0.41347 -0.41255 -0.40340 -0.39734 -0.38962 -0.38810 -0.38519 -0.38116 -0.37931 -0.37627 -0.37137 -0.36679 -0.35791 -0.35228 -0.34199 -0.33384 -0.32364 -0.31176 -0.29812 -0.29029 -0.28295 -0.27584 -0.25211 -0.23000 -0.01463 -0.01148 -0.00222 0.00545 0.01198 0.01400 0.01471 0.01874 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2.54253 2.54571 2.54985 2.55171 2.56125 2.57028 2.57974 2.58396 2.58989 2.60669 2.61204 2.61939 2.62966 2.63298 2.63411 2.64431 2.65531 2.66463 2.66743 2.67689 2.68777 2.69399 2.70127 2.70404 2.71570 2.72187 2.73753 2.75174 2.75381 2.76496 2.77110 2.77715 2.79373 2.81482 2.82002 2.83381 2.84274 2.85383 2.87285 2.88151 2.88612 2.89319 2.90692 2.91854 2.93225 2.95633 2.96453 2.97289 2.98318 2.98900 2.99814 3.00427 3.03476 3.05373 3.05895 3.06258 3.07036 3.08784 3.09149 3.10125 3.12635 3.13313 3.15549 3.16729 3.18904 3.21276 3.22229 3.24161 3.27185 3.30607 3.32016 3.34059 3.35836 3.39254 3.41186 3.44189 3.46339 3.58440 3.60194 3.64238 3.65871 3.68460 3.70339 3.71535 3.76052 3.79382 3.80577 3.80927 3.81153 3.81734 3.82079 3.82722 3.83432 3.83822 3.84743 3.84918 3.88821 3.92124 4.03943 4.08373 4.10625 4.15609 4.19485 4.22264 4.27285 4.29036 4.31008 4.40154 4.44825 4.56311 4.59522 5.13434 5.14647 5.31310 5.39755 5.66410 5.91526 23.56269 23.69134 23.71867 23.80398 23.84285 23.87766 23.89030 23.89881 23.93253 23.96947 23.97599 23.98692 23.98815 23.99533 24.01326 24.25126 24.26696 25.14643 49.94051 50.03749 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 0.153804 -0.219217 0.188742 0.654537 -0.078505 -0.545483 -0.510503 -0.032579 -0.738454 0.082489 -0.732821 -0.606247 -0.441871 0.944230 0.470913 -0.663307 -0.284435 -0.423104 -0.468684 -0.500190 0.145881 0.159413 0.144639 0.132764 0.164527 0.127578 0.148473 0.147465 0.089083 0.146782 0.146789 0.136327 0.133789 0.144431 0.143683 0.191079 0.166580 0.129245 0.164858 0.132332 0.147019 0.132417 0.152998 0.138028 0.140497 0.144006 -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 0.153804 -0.219217 0.188742 0.800419 0.080907 -0.103554 -0.086987 0.056504 -0.738454 0.082489 -0.302923 -0.184343 -0.250792 0.944230 0.470913 -0.202624 -0.152103 -0.143668 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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 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:-1.0058,-1.1635,-.3613;-.2054,.0148,1.4012;1.6493,1.2025,-.8597;2.423,.2546,.0292;1.1071,-.2082,-.5969;.9821,2.4015,-.2109;2.129,1.4801,-2.2729;3.6941,-.3866,-.3702;-.0675,-.4176,.2786;4.7685,-.5999,.4032;4.8769,-.2091,1.8548;5.9979,-1.2769,-.1498;-2.2913,-1.3179,.3293;-3.1884,-.1495,-.0444;-2.8269,-2.6206,-.0531;-3.6315,-.108,-1.4823;-3.4561,.7645,.8946;-4.2363,2.0384,.7452;-3.3047,-3.6821,-.3496;-3.3202,3.2727,.8344;2.3114,.4762,1.0841;1.1641,-.8921,-1.435;1.6876,3.2377,-.1758;.1127,2.7214,-.7952;.6473,2.1885,.8035;2.5464,.5979,-2.76;1.2983,1.8397,-2.8879;2.902,2.2552,-2.2638;3.7493,-.7221,-1.4027;5.0776,-1.0922,2.4725;5.7224,.4733,2.0021;3.9831,.2765,2.2448;5.8827,-1.5433,-1.2026;6.8765,-.6275,-.0554;6.2239,-2.1917,.4112;-2.0982,-1.3059,1.4034;-4.3032,-.9429,-1.7052;-4.1428,.8205,-1.7334;-2.7657,-.2118,-2.1433;-3.0175,.6137,1.8792;-4.9829,2.0905,1.5469;-4.7922,2.0584,-.1949;-3.7188,-4.6257,-.6095;-2.5919,3.2727,.0189;-3.9002,4.198,.7776;-2.7613,3.2795,1.7745; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Empenthrin_EZ CONF57 gas 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 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3.828468 0.000000 3.957206 5.096821 5.870061 6.821796 5.469088 5.575068 6.329394 8.045641 4.710553 9.273244 9.761683 10.475689 3.500766 2.168928 4.049188 1.089290 2.716849 2.763188 4.784447 3.644620 7.050750 5.584352 6.500974 4.754164 5.590372 6.771157 5.654773 7.208889 8.048239 10.313248 10.554475 9.063807 10.314087 11.239947 11.006391 4.306004 1.770897 0.000000 2.679274 4.378362 4.810457 5.644503 4.170125 4.960786 5.180487 6.701028 3.631622 7.962367 8.625254 9.050368 2.749953 2.141961 3.189790 1.094253 3.264800 3.945830 3.943463 4.616921 6.055293 4.050656 5.966800 4.325025 5.108223 5.408720 4.612889 6.182494 6.576800 9.143208 9.471134 8.064811 8.800760 9.874409 9.552935 3.771219 1.757916 1.769211 0.000000 3.496442 2.914645 5.443092 5.757688 4.880465 4.854032 6.669108 7.148870 3.511171 8.017048 7.937282 9.432314 2.580807 2.076485 3.772342 3.492427 1.088264 2.191163 4.848041 2.872906 5.389680 5.544127 5.766017 4.625248 4.131387 7.244268 6.546276 7.409414 7.638418 8.294139 8.741977 7.018310 9.662539 10.157489 9.768757 2.180903 4.113777 3.789394 4.114041 0.000000 5.481475 5.210913 7.110964 7.779536 6.853274 6.226328 8.095806 9.225029 5.662176 10.180112 10.129093 11.610111 4.510442 3.281716 5.422388 3.979370 2.124845 1.096755 6.303614 2.161024 7.485070 7.454721 6.984231 5.643422 5.679926 8.801550 7.693046 8.758963 9.636495 10.592368 10.836340 9.174234 11.782421 12.271867 12.050630 4.458395 4.498801 3.616490 4.882040 2.480682 0.000000 4.974465 5.269044 6.532069 7.440706 6.332538 5.784506 7.249534 8.833286 5.355214 9.941405 10.140804 11.293935 4.234244 2.733037 5.076952 2.774470 2.155664 1.092360 5.932120 2.168184 7.389235 6.761739 6.586343 4.985774 5.531982 7.910011 6.662881 7.969926 9.063560 10.698349 10.858093 9.280881 11.311178 11.974656 11.823096 4.596872 3.395226 2.078692 3.613438 3.088477 1.752564 0.000000 4.405517 6.158013 7.927615 7.870627 6.542450 8.463962 8.616513 8.542708 5.641756 9.448059 9.973262 10.287811 3.722982 4.542843 2.263968 4.602114 5.602261 6.820074 1.062749 8.039198 8.078439 6.201946 9.552528 8.288180 8.215380 8.435798 8.494863 9.691142 8.464009 9.967966 11.043385 9.565458 10.101575 11.338093 10.287030 4.207056 3.886572 5.577141 4.769020 5.842641 7.166256 6.782450 0.000000 4.726516 4.268463 4.800519 5.853064 5.116439 3.685742 5.545443 7.283918 4.478640 8.325825 8.442536 9.721680 4.610886 3.474346 5.898397 3.842283 2.793769 2.180655 7.000932 1.093382 5.744290 5.793647 4.284067 2.877705 3.504811 6.424834 5.063174 6.035556 7.628236 9.159310 8.994323 7.560609 9.823681 10.240429 10.379343 4.808779 4.865370 3.389517 4.104517 3.272972 3.074019 2.522275 8.003106 0.000000 6.198407 5.615998 6.515418 7.489598 6.810046 5.295387 7.283105 8.944825 6.020176 9.914948 9.880341 11.349311 5.763212 4.481370 6.952334 4.870362 3.464133 2.185832 7.982542 1.093551 7.247729 7.513436 5.749362 4.556031 4.971844 8.187444 6.783912 7.700263 9.352891 10.557438 10.390804 8.926265 11.514766 11.837068 11.977457 5.825108 5.723181 4.215572 5.409730 3.852263 2.491126 2.513829 8.933910 1.773027 0.000000 5.232919 4.162915 5.541258 6.250833 5.722893 4.327249 6.597988 7.727340 4.812752 8.580615 8.397542 10.059125 4.842062 3.904955 6.177008 4.778987 2.753608 2.185317 7.298689 1.093713 5.836675 6.565927 4.857761 3.895425 3.708333 7.478220 6.347457 7.030569 8.276177 9.002560 8.938686 7.397706 10.336394 10.559301 10.607773 4.647936 5.684525 4.501139 5.247711 2.680163 2.530048 3.081324 8.312201 1.763784 1.770495 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:-1.0002,1.3004,.2886;-.2662,-.0115,-1.4072;1.5263,-1.1733,.9165;2.3479,-.3167,-.0209;1.0593,.2481,.5778;.7953,-2.3682,.332;1.9927,-1.3999,2.3432;3.6518,.2765,.3453;-.1038,.4724,-.3092;4.7348,.3907,-.437;4.8202,-.0826,-1.8654;5.9993,1.03,.0805;-2.2767,1.4856,-.411;-3.2341,.3882,.0236;-2.7418,2.8335,-.0996;-3.6765,.4474,1.461;-3.5513,-.5592,-.8655;-4.3979,-1.7801,-.649;-3.1621,3.9333,.1389;-3.5487,-3.0643,-.6708;2.223,-.5884,-1.0625;1.1539,.9719,1.3782;1.4554,-3.2413,.3427;-.089,-2.6096,.9315;.4708,-2.1923,-.6928;2.4571,-.5162,2.7829;1.145,-1.6813,2.9754;2.7234,-2.2143,2.3767;3.7263,.6634,1.3584;5.0665,.7543,-2.5293;5.628,-.8158,-1.9748;3.9012,-.5402,-2.2301;5.9001,1.3582,1.1174;6.842,.3307,.0222;6.2727,1.9001,-.5284;-2.0862,1.4058,-1.4827;-4.3026,1.3275,1.638;-4.236,-.4379,1.7609;-2.8054,.5403,2.1167;-3.1069,-.4849,-1.8561;-5.1474,-1.8353,-1.4478;-4.9527,-1.7201,.2901;-3.525,4.9101,.3474;-2.8202,-3.0593,.1446;-4.1771,-3.9531,-.5652;-2.9924,-3.1512,-1.6084; 0.5026846 0.1640728 0.1429742 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= 1.87D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 2.98D-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= 611 610 610 611 611 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.197394298037 -852.197394298 1 8.483101390302e+02 -5.061389421572e+03 1.820751177033e+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. PT558.300S 2024-10-10T02:13:51.000 -19.16787 -19.11016 -10.30262 -10.25884 -10.20259 -10.18960 -10.18651 -10.18548 -10.18125 -10.17968 -10.17504 -10.17381 -10.17339 -10.16843 -10.16662 -10.16546 -10.16502 -10.16500 -10.16351 -10.16086 -1.10652 -1.02262 -0.88784 -0.83756 -0.81191 -0.79189 -0.75543 -0.74533 -0.72335 -0.70178 -0.69570 -0.69390 -0.68912 -0.64516 -0.61978 -0.57265 -0.55218 -0.54582 -0.54085 -0.53212 -0.50176 -0.49869 -0.49298 -0.47453 -0.46971 -0.45601 -0.45039 -0.44073 -0.43682 -0.43181 -0.42572 -0.41347 -0.41255 -0.40340 -0.39734 -0.38962 -0.38810 -0.38519 -0.38116 -0.37931 -0.37627 -0.37137 -0.36679 -0.35791 -0.35228 -0.34199 -0.33384 -0.32364 -0.31176 -0.29812 -0.29029 -0.28295 -0.27584 -0.25211 -0.23000 -0.01463 -0.01148 -0.00222 0.00545 0.01198 0.01400 0.01471 0.01874 0.02065 0.02591 0.02830 0.03400 0.03545 0.04025 0.04062 0.04448 0.04776 0.05234 0.05322 0.05676 0.05841 0.06609 0.06677 0.06974 0.07521 0.07776 0.08082 0.08364 0.08575 0.08874 0.09423 0.09563 0.09847 0.10245 0.10805 0.10928 0.11553 0.11754 0.11832 0.12133 0.12574 0.12843 0.13236 0.13571 0.13804 0.14011 0.14681 0.14885 0.15040 0.15278 0.15742 0.15888 0.16246 0.16636 0.16783 0.16865 0.17400 0.17729 0.18294 0.18445 0.18876 0.19218 0.19288 0.19521 0.19834 0.20083 0.20479 0.20624 0.20994 0.21337 0.21592 0.21905 0.21993 0.22397 0.22758 0.22909 0.23182 0.23247 0.23546 0.23745 0.23873 0.24326 0.24622 0.24809 0.25156 0.25340 0.25925 0.26060 0.26373 0.26736 0.27080 0.27245 0.27434 0.27756 0.28291 0.28428 0.28538 0.28898 0.29021 0.29407 0.29806 0.30273 0.30912 0.31148 0.31370 0.31812 0.32521 0.32633 0.33761 0.34329 0.35378 0.35495 0.35800 0.36070 0.36720 0.37496 0.37703 0.38351 0.38879 0.39836 0.40540 0.41150 0.41396 0.42144 0.42743 0.43038 0.43296 0.44161 0.45068 0.45829 0.45943 0.46534 0.47732 0.48185 0.48757 0.49586 0.50157 0.50811 0.51667 0.52407 0.52509 0.52776 0.53970 0.54373 0.55534 0.56133 0.56619 0.57141 0.58045 0.58887 0.59582 0.60507 0.60886 0.61160 0.61680 0.62300 0.62547 0.63074 0.63446 0.63949 0.64597 0.64864 0.65174 0.65837 0.66110 0.66488 0.67086 0.67211 0.67696 0.68349 0.68724 0.69237 0.69300 0.69688 0.69785 0.70075 0.70709 0.71011 0.71545 0.71778 0.71919 0.72433 0.72897 0.73027 0.73643 0.74071 0.74229 0.74831 0.75294 0.75740 0.76605 0.76703 0.76949 0.77287 0.78293 0.79324 0.79657 0.80110 0.80563 0.81095 0.81868 0.83087 0.83912 0.85247 0.86146 0.86590 0.88259 0.89766 0.90340 0.91085 0.92163 0.93140 0.94047 0.94791 0.96366 0.97981 0.98628 1.00349 1.00720 1.01061 1.01363 1.03161 1.04715 1.05299 1.07418 1.07648 1.08072 1.09835 1.10367 1.13713 1.13870 1.14786 1.15970 1.17733 1.18049 1.19921 1.20765 1.22563 1.23419 1.24344 1.26225 1.27192 1.28015 1.29384 1.30805 1.31734 1.32835 1.33416 1.33779 1.35077 1.36894 1.37301 1.38776 1.39951 1.40580 1.41571 1.42439 1.43660 1.44865 1.45310 1.45693 1.46394 1.46569 1.47120 1.47737 1.48381 1.50258 1.50413 1.50748 1.50912 1.52000 1.52444 1.53402 1.54013 1.54852 1.55938 1.56742 1.57077 1.57764 1.57889 1.58266 1.59099 1.59661 1.60036 1.61110 1.61545 1.61621 1.62408 1.63071 1.63382 1.64195 1.65413 1.65659 1.67623 1.67717 1.68888 1.69013 1.69666 1.70399 1.71377 1.71431 1.72230 1.73278 1.73402 1.74360 1.75095 1.75444 1.76344 1.77398 1.77955 1.78202 1.78894 1.79811 1.80934 1.81575 1.82414 1.82809 1.84740 1.85008 1.86111 1.87024 1.88417 1.88822 1.90084 1.90596 1.92164 1.92527 1.95039 1.95834 1.97021 1.97254 1.98031 2.00172 2.01199 2.02256 2.03973 2.04303 2.04834 2.06328 2.06942 2.07767 2.09285 2.10356 2.11136 2.11835 2.13091 2.13521 2.13871 2.14609 2.16373 2.17228 2.17454 2.18275 2.20353 2.22070 2.23696 2.24719 2.26016 2.28216 2.30965 2.32000 2.34243 2.34560 2.35864 2.36919 2.38904 2.40800 2.42296 2.43126 2.44325 2.44605 2.46155 2.46267 2.46764 2.47466 2.48264 2.48750 2.50490 2.50911 2.51483 2.52305 2.53322 2.53646 2.54253 2.54571 2.54985 2.55171 2.56125 2.57028 2.57974 2.58396 2.58989 2.60669 2.61204 2.61939 2.62966 2.63298 2.63411 2.64431 2.65531 2.66463 2.66743 2.67689 2.68777 2.69399 2.70127 2.70404 2.71570 2.72187 2.73753 2.75174 2.75381 2.76496 2.77110 2.77715 2.79373 2.81482 2.82002 2.83381 2.84274 2.85383 2.87285 2.88151 2.88612 2.89319 2.90692 2.91854 2.93225 2.95632 2.96453 2.97289 2.98318 2.98900 2.99814 3.00427 3.03476 3.05373 3.05895 3.06258 3.07036 3.08784 3.09149 3.10125 3.12635 3.13313 3.15549 3.16729 3.18904 3.21276 3.22229 3.24161 3.27185 3.30607 3.32016 3.34059 3.35836 3.39254 3.41186 3.44189 3.46339 3.58440 3.60194 3.64238 3.65871 3.68460 3.70339 3.71535 3.76052 3.79382 3.80577 3.80927 3.81153 3.81734 3.82079 3.82722 3.83432 3.83822 3.84743 3.84918 3.88821 3.92124 4.03943 4.08373 4.10625 4.15609 4.19485 4.22264 4.27285 4.29036 4.31008 4.40154 4.44825 4.56311 4.59522 5.13434 5.14647 5.31310 5.39755 5.66410 5.91526 23.56269 23.69134 23.71867 23.80398 23.84285 23.87766 23.89030 23.89881 23.93253 23.96947 23.97599 23.98692 23.98815 23.99533 24.01326 24.25126 24.26696 25.14643 49.94051 50.03749 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 0.153804 -0.219217 0.188743 0.654537 -0.078505 -0.545483 -0.510503 -0.032579 -0.738454 0.082489 -0.732821 -0.606247 -0.441871 0.944230 0.470912 -0.663306 -0.284435 -0.423104 -0.468683 -0.500190 0.145881 0.159413 0.144639 0.132764 0.164527 0.127578 0.148473 0.147465 0.089083 0.146782 0.146789 0.136327 0.133789 0.144431 0.143683 0.191079 0.166580 0.129245 0.164858 0.132332 0.147019 0.132417 0.152998 0.138028 0.140497 0.144006 -0.00000 0.1842 -0.6884 1.3283 1.5074 -113.6592 -119.9372 -124.5624 0.3898 -1.2457 0.6817 5.7271 -0.5509 -5.1762 0.3898 -1.2457 0.6817 13.9550 33.7884 -0.5274 -29.3548 3.3932 -6.1417 3.8122 -2.3881 3.9876 -4.6848 -7997.1192 -2006.9995 -980.8187 48.9284 -85.6002 -174.1348 39.8817 10.9764 4.8016 -1610.2481 -1495.4184 -545.2960 35.9978 -27.2932 25.5535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Empenthrin_EZ CONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.1973943 RMSD=4.429e-09 Dipole=0.0874553,0.2942226,-0.507459 Quadrupole=4.2115176,-0.4244894,-3.7870282,-0.587154,0.9322466,0.6397556 PG=C01 [X(C18H26O2)] 0 -1.0058324715 -1.1635023931 -0.3613117691 0 -0.205413968 0.0148229725 1.4011800568 0 1.6493000465 1.2025131129 -0.8596508592 0 2.423018259 0.2545675271 0.0292141781 0 1.1070783895 -0.2081810925 -0.5969176046 0 0.9820533143 2.4015183837 -0.2109323708 0 2.128981465 1.4801128498 -2.2728930271 0 3.6940981391 -0.3866278192 -0.3701936094 0 -0.0674524985 -0.4175637517 0.2785945431 0 4.7684593295 -0.5999171738 0.4032081122 0 4.8769488315 -0.2090536413 1.8547531735 0 5.9978687646 -1.2769137692 -0.1497716267 0 -2.2913181155 -1.3178941138 0.3292715128 0 -3.1884441256 -0.1494573447 -0.0444216277 0 -2.8269120614 -2.6205694149 -0.0531462353 0 -3.6315189082 -0.1079592723 -1.4822757439 0 -3.4560565421 0.7644514764 0.8946433025 0 -4.2363213534 2.0384019093 0.7451765233 0 -3.3046965456 -3.6820930152 -0.3495895473 0 -3.3201644189 3.2727074939 0.8343756735 0 2.3113974889 0.4762471465 1.0840648308 0 1.1640926409 -0.8920612452 -1.4350469095 0 1.6876300961 3.2377096238 -0.175779471 0 0.1126551225 2.7213642932 -0.7952413423 0 0.6473388853 2.188460519 0.8034857449 0 2.5463833379 0.597862435 -2.7600048103 0 1.2982591387 1.8396623633 -2.8878622853 0 2.9019506634 2.2552306121 -2.2638208818 0 3.7492977385 -0.7221211636 -1.4027469709 0 5.0775625939 -1.0921853881 2.4725298478 0 5.7224455907 0.4732501338 2.0020524307 0 3.9831218911 0.2764827688 2.2448286762 0 5.8827228052 -1.5433126028 -1.2026092889 0 6.8764732332 -0.6274675759 -0.0554208126 0 6.2238805068 -2.1916661998 0.4112482176 0 -2.0981882876 -1.3059001727 1.4034238243 0 -4.3031947376 -0.9428578679 -1.7051635676 0 -4.142789568 0.8205336944 -1.7333831438 0 -2.7657166301 -0.2118045315 -2.1433291836 0 -3.0175398623 0.6136820325 1.8791688576 0 -4.9828680812 2.0904674187 1.546941979 0 -4.7922459414 2.0584053276 -0.1949292617 0 -3.7187797924 -4.6257125195 -0.6094967022 0 -2.5918706625 3.2727023905 0.0188562155 0 -3.9002233426 4.1979964631 0.7775839318 0 -2.7612578518 3.2795084831 1.7744741813 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 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:-1.0058,-1.1635,-.3613;-.2054,.0148,1.4012;1.6493,1.2025,-.8597;2.423,.2546,.0292;1.1071,-.2082,-.5969;.9821,2.4015,-.2109;2.129,1.4801,-2.2729;3.6941,-.3866,-.3702;-.0675,-.4176,.2786;4.7685,-.5999,.4032;4.8769,-.2091,1.8548;5.9979,-1.2769,-.1498;-2.2913,-1.3179,.3293;-3.1884,-.1495,-.0444;-2.8269,-2.6206,-.0531;-3.6315,-.108,-1.4823;-3.4561,.7645,.8946;-4.2363,2.0384,.7452;-3.3047,-3.6821,-.3496;-3.3202,3.2727,.8344;2.3114,.4762,1.0841;1.1641,-.8921,-1.435;1.6876,3.2377,-.1758;.1127,2.7214,-.7952;.6473,2.1885,.8035;2.5464,.5979,-2.76;1.2983,1.8397,-2.8879;2.902,2.2552,-2.2638;3.7493,-.7221,-1.4027;5.0776,-1.0922,2.4725;5.7224,.4733,2.0021;3.9831,.2765,2.2448;5.8827,-1.5433,-1.2026;6.8765,-.6275,-.0554;6.2239,-2.1917,.4112;-2.0982,-1.3059,1.4034;-4.3032,-.9429,-1.7052;-4.1428,.8205,-1.7334;-2.7657,-.2118,-2.1433;-3.0175,.6137,1.8792;-4.9829,2.0905,1.5469;-4.7922,2.0584,-.1949;-3.7188,-4.6257,-.6095;-2.5919,3.2727,.0189;-3.9002,4.198,.7776;-2.7613,3.2795,1.7745; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 gas 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 1540.1749539033 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 -0.0442426929 0.000000 2.266164 0.000000 3.591114 3.156252 0.000000 3.731012 2.974630 1.512389 0.000000 2.330781 2.400992 1.533979 1.529011 0.000000 4.084566 3.115333 1.517784 2.596815 2.641050 0.000000 4.524368 4.592961 1.518028 2.624522 2.589115 2.533005 0.000000 4.763713 4.301758 2.635552 1.478615 2.603059 3.892854 3.091048 0.000000 1.358846 1.210863 2.620590 2.591601 1.479826 3.047675 3.864659 3.817217 0.000000 5.851886 5.110114 3.817424 2.524106 3.815681 4.870591 4.295915 1.340856 4.840953 0.000000 6.358383 5.107471 4.447272 3.093431 4.496956 5.123705 5.238518 2.526075 5.193732 1.507159 0.000000 7.007813 6.523400 5.055842 3.893203 5.026128 6.220370 5.203569 2.479628 6.140855 1.508495 2.532767 0.000000 1.467384 2.697428 4.826434 4.978718 3.693019 4.984056 5.842872 6.097681 2.399738 7.096578 7.412198 8.303119 0.000000 2.427447 3.318919 5.088830 5.626470 4.331306 4.891651 5.991377 6.894328 3.149097 7.982205 8.286192 9.255841 1.519778 0.000000 2.352518 3.991567 5.941623 5.986231 4.646675 6.305115 6.804686 6.900332 3.546534 7.872799 8.294876 8.927010 1.459475 2.497434 0.000000 3.043840 4.479686 5.476500 6.250876 4.821640 5.403595 6.027472 7.414786 3.987366 8.623033 9.140022 9.791176 2.557691 1.505145 3.000502 0.000000 3.361254 3.374196 5.416097 5.964266 4.898262 4.857891 6.460504 7.351837 3.641334 8.351387 8.444436 9.728036 2.452024 1.337419 3.571063 2.538037 0.000000 4.681086 4.557787 6.157493 6.931196 5.949813 5.317653 7.066648 8.367579 4.860960 9.389555 9.451662 10.794948 3.901376 2.551125 4.932521 3.151856 1.501367 0.000000 3.410016 5.132050 6.975788 6.960424 5.620764 7.443506 7.737721 7.735867 4.640206 8.674235 9.157535 9.610543 2.660305 3.547697 1.201245 3.763539 4.619825 5.898347 0.000000 5.144488 4.542769 5.643670 6.537706 5.810823 4.512285 6.523933 8.002600 4.950468 8.978249 8.964179 10.416014 4.731520 3.535654 5.980109 4.110076 2.512657 1.539744 7.054875 0.000000 3.972645 2.578336 2.178042 1.083656 2.178194 2.674106 3.508588 2.184326 2.665822 2.767462 2.765077 4.264504 4.997364 5.649181 6.106206 6.499666 5.777756 6.740014 7.133559 6.292617 0.000000 2.436219 3.277525 2.225702 2.245821 1.083237 3.518417 2.694477 2.791111 2.162965 4.056598 5.007453 5.016516 3.903078 4.629241 4.563497 4.859520 5.432980 6.519621 5.378901 6.527185 3.087799 0.000000 5.163316 4.056774 2.147364 3.079278 3.519739 1.094664 2.771610 4.147232 4.080171 4.955211 5.116150 6.241847 6.069648 5.938540 7.396997 6.418238 5.806920 6.113894 8.534472 5.108781 3.098704 4.349121 0.000000 4.065895 3.500114 2.161558 3.478878 3.100072 1.095250 2.791009 4.760989 3.322414 5.843261 6.189371 7.144130 4.833138 4.438761 6.142314 4.742987 4.406917 4.664003 7.271944 3.839776 3.661531 3.817292 1.769433 0.000000 3.914765 2.410213 2.177623 2.737239 2.813606 1.089253 3.487281 4.158286 2.752780 4.991884 4.974217 6.445595 4.599468 4.571437 5.994248 5.367204 4.344418 4.886313 7.170186 4.113104 2.404057 3.842874 1.772594 1.767994 0.000000 4.634045 5.022727 2.186711 2.812972 2.720340 3.492574 1.090811 2.828015 4.134769 4.047001 5.232460 4.716021 6.051207 6.389141 6.823320 6.348012 7.029473 7.769590 7.639585 7.381785 3.853165 2.426131 3.792687 3.780554 4.339912 0.000000 4.550966 4.897648 2.154723 3.505274 3.078740 2.753475 1.094332 4.127356 4.121491 5.368890 6.284637 6.268693 5.762393 5.672059 6.704202 5.483759 6.169842 6.623447 7.623635 6.102336 4.319902 3.096932 3.075961 2.561663 3.764493 1.765284 0.000000 5.529742 5.301639 2.156164 3.080591 3.473979 2.814562 1.094701 3.345555 4.735511 4.329985 5.189987 5.150724 6.816259 6.913839 7.840942 6.991545 7.254142 7.749581 8.799918 7.024870 3.836909 3.689507 2.607634 3.186562 3.807375 1.766209 1.770297 0.000000 4.887808 4.903554 2.899855 2.182533 2.809772 4.339953 2.869218 1.087092 4.181776 2.077281 3.485132 2.633214 6.312200 7.092620 6.976537 7.406752 7.707466 8.718037 7.722008 8.422628 3.112535 2.590986 4.629923 5.044980 4.791774 2.243102 3.843942 3.213109 0.000000 6.711441 5.503008 5.303023 3.850992 5.095853 6.014992 6.150601 3.239269 5.633795 2.149410 1.096273 2.785238 7.677558 8.691988 8.437755 9.615471 8.874654 9.976611 9.215978 9.605085 3.469796 5.533936 6.103538 7.061997 5.759794 6.053309 7.184196 6.194473 4.113272 0.000000 7.316705 5.975845 5.031072 3.850472 5.340469 5.575557 5.674673 3.237458 6.106290 2.148972 1.096403 2.787343 8.380143 9.164048 9.321324 9.998750 9.249652 10.159059 10.212071 9.537779 3.532416 5.869950 5.353963 6.659476 5.489555 5.725390 6.734373 5.415563 4.112771 1.757217 0.000000 5.809922 4.280659 3.992750 2.709862 4.072106 4.421872 5.029550 2.713225 4.555758 2.185497 1.089418 3.493760 6.751296 7.540123 7.749204 8.486569 7.576443 8.538885 8.689858 8.019023 2.044979 4.780576 4.460660 5.495451 4.106163 5.216882 5.999711 5.041061 3.789023 1.767173 1.767174 0.000000 6.950125 6.802420 5.057573 4.088926 4.995620 6.368805 4.937325 2.611688 6.234249 2.170306 3.484149 1.092105 8.319400 9.250422 8.850960 9.625967 9.845661 10.909519 9.471573 10.584729 4.697006 4.769028 6.442931 7.186592 6.734968 4.259257 5.941541 4.943693 2.294758 3.789254 3.789732 4.336469 0.000000 7.906431 7.258605 5.596334 4.540750 5.809900 6.628961 5.647810 3.206961 6.955123 2.157504 2.796772 1.096644 9.201797 10.076268 9.905965 10.617142 10.469061 11.456091 10.633602 10.953288 4.832859 5.882573 6.471335 7.583617 6.889796 5.250323 6.725022 5.383661 3.406387 3.137288 2.603182 3.805227 1.772668 0.000000 7.343209 6.869089 5.836302 4.536140 5.579630 6.997228 6.120031 3.204468 6.538035 2.156845 2.797979 1.096630 8.560304 9.642101 9.072842 10.249691 10.132792 11.288083 9.674401 11.005781 4.783092 5.540689 7.099316 7.933509 7.101914 5.600205 7.169204 6.161664 3.402014 2.602265 3.143863 3.804573 1.772368 1.757946 0.000000 2.080339 2.308010 5.045524 4.976426 3.934474 5.083206 6.256687 6.127101 2.485613 6.974933 7.075260 8.243749 1.091442 2.149948 2.093081 3.480435 2.527651 4.023588 3.189829 4.772912 4.766811 4.344037 6.121331 5.093213 4.484239 6.521541 6.312334 7.150645 6.512180 7.258103 8.042764 6.339892 8.398971 9.117733 8.427682 0.000000 3.567523 5.230519 6.383549 7.048676 5.571267 6.430507 6.896810 8.127006 4.706670 9.319750 9.873526 10.423183 2.885693 2.151794 2.779080 1.094478 3.223592 3.859605 3.215274 5.018625 7.317546 5.474192 7.463655 5.809838 6.372304 7.099523 6.365334 7.902784 8.061192 10.270055 10.782499 9.260252 10.215969 11.305136 10.810089 3.828468 0.000000 3.957206 5.096821 5.870061 6.821796 5.469088 5.575068 6.329394 8.045641 4.710553 9.273244 9.761683 10.475689 3.500766 2.168928 4.049188 1.089290 2.716849 2.763188 4.784447 3.644620 7.050750 5.584352 6.500974 4.754164 5.590372 6.771157 5.654773 7.208889 8.048239 10.313248 10.554475 9.063807 10.314087 11.239947 11.006391 4.306004 1.770897 0.000000 2.679274 4.378362 4.810457 5.644503 4.170125 4.960786 5.180487 6.701028 3.631622 7.962367 8.625254 9.050368 2.749953 2.141961 3.189790 1.094253 3.264800 3.945830 3.943463 4.616921 6.055293 4.050656 5.966800 4.325025 5.108223 5.408720 4.612889 6.182494 6.576800 9.143208 9.471134 8.064811 8.800760 9.874409 9.552935 3.771219 1.757916 1.769211 0.000000 3.496442 2.914645 5.443092 5.757688 4.880465 4.854032 6.669108 7.148870 3.511171 8.017048 7.937282 9.432314 2.580807 2.076485 3.772342 3.492427 1.088264 2.191163 4.848041 2.872906 5.389680 5.544127 5.766017 4.625248 4.131387 7.244268 6.546276 7.409414 7.638418 8.294139 8.741977 7.018310 9.662539 10.157489 9.768757 2.180903 4.113777 3.789394 4.114041 0.000000 5.481475 5.210913 7.110964 7.779536 6.853274 6.226328 8.095806 9.225029 5.662176 10.180112 10.129093 11.610111 4.510442 3.281716 5.422388 3.979370 2.124845 1.096755 6.303614 2.161024 7.485070 7.454721 6.984231 5.643422 5.679926 8.801550 7.693046 8.758963 9.636495 10.592368 10.836340 9.174234 11.782421 12.271867 12.050630 4.458395 4.498801 3.616490 4.882040 2.480682 0.000000 4.974465 5.269044 6.532069 7.440706 6.332538 5.784506 7.249534 8.833286 5.355214 9.941405 10.140804 11.293935 4.234244 2.733037 5.076952 2.774470 2.155664 1.092360 5.932120 2.168184 7.389235 6.761739 6.586343 4.985774 5.531982 7.910011 6.662881 7.969926 9.063560 10.698349 10.858093 9.280881 11.311178 11.974656 11.823096 4.596872 3.395226 2.078692 3.613438 3.088477 1.752564 0.000000 4.405517 6.158013 7.927615 7.870627 6.542450 8.463962 8.616513 8.542708 5.641756 9.448059 9.973262 10.287811 3.722982 4.542843 2.263968 4.602114 5.602261 6.820074 1.062749 8.039198 8.078439 6.201946 9.552528 8.288180 8.215380 8.435798 8.494863 9.691142 8.464009 9.967966 11.043385 9.565458 10.101575 11.338093 10.287030 4.207056 3.886572 5.577141 4.769020 5.842641 7.166256 6.782450 0.000000 4.726516 4.268463 4.800519 5.853064 5.116439 3.685742 5.545443 7.283918 4.478640 8.325825 8.442536 9.721680 4.610886 3.474346 5.898397 3.842283 2.793769 2.180655 7.000932 1.093382 5.744290 5.793647 4.284067 2.877705 3.504811 6.424834 5.063174 6.035556 7.628236 9.159310 8.994323 7.560609 9.823681 10.240429 10.379343 4.808779 4.865370 3.389517 4.104517 3.272972 3.074019 2.522275 8.003106 0.000000 6.198407 5.615998 6.515418 7.489598 6.810046 5.295387 7.283105 8.944825 6.020176 9.914948 9.880341 11.349311 5.763212 4.481370 6.952334 4.870362 3.464133 2.185832 7.982542 1.093551 7.247729 7.513436 5.749362 4.556031 4.971844 8.187444 6.783912 7.700263 9.352891 10.557438 10.390804 8.926265 11.514766 11.837068 11.977457 5.825108 5.723181 4.215572 5.409730 3.852263 2.491126 2.513829 8.933910 1.773027 0.000000 5.232919 4.162915 5.541258 6.250833 5.722893 4.327249 6.597988 7.727340 4.812752 8.580615 8.397542 10.059125 4.842062 3.904955 6.177008 4.778987 2.753608 2.185317 7.298689 1.093713 5.836675 6.565927 4.857761 3.895425 3.708333 7.478220 6.347457 7.030569 8.276177 9.002560 8.938686 7.397706 10.336394 10.559301 10.607773 4.647936 5.684525 4.501139 5.247711 2.680163 2.530048 3.081324 8.312201 1.763784 1.770495 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:-1.0002,1.3004,.2886;-.2662,-.0115,-1.4072;1.5263,-1.1733,.9165;2.3479,-.3167,-.0209;1.0593,.2481,.5778;.7953,-2.3682,.332;1.9927,-1.3999,2.3432;3.6518,.2765,.3453;-.1038,.4724,-.3092;4.7348,.3907,-.437;4.8202,-.0826,-1.8654;5.9993,1.03,.0805;-2.2767,1.4856,-.411;-3.2341,.3882,.0236;-2.7418,2.8335,-.0996;-3.6765,.4474,1.461;-3.5513,-.5592,-.8655;-4.3979,-1.7801,-.649;-3.1621,3.9333,.1389;-3.5487,-3.0643,-.6708;2.223,-.5884,-1.0625;1.1539,.9719,1.3782;1.4554,-3.2413,.3427;-.089,-2.6096,.9315;.4708,-2.1923,-.6928;2.4571,-.5162,2.7829;1.145,-1.6813,2.9754;2.7234,-2.2143,2.3767;3.7263,.6634,1.3584;5.0665,.7543,-2.5293;5.628,-.8158,-1.9748;3.9012,-.5402,-2.2301;5.9001,1.3582,1.1174;6.842,.3307,.0222;6.2727,1.9001,-.5284;-2.0862,1.4058,-1.4827;-4.3026,1.3275,1.638;-4.236,-.4379,1.7609;-2.8054,.5403,2.1167;-3.1069,-.4849,-1.8561;-5.1474,-1.8353,-1.4478;-4.9527,-1.7201,.2901;-3.525,4.9101,.3474;-2.8202,-3.0593,.1446;-4.1771,-3.9531,-.5652;-2.9924,-3.1512,-1.6084; 0.5026846 0.1640728 0.1429742 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= 1.87D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 2.98D-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= 611 610 610 611 611 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.197394298034 -852.197394298 1 8.483101390302e+02 -5.061389421572e+03 1.820751177033e+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 5.2911 234.33 0.1460 0.000 75 77 0.66793 75 78 -0.11847 75 80 -0.14396 -852.002951600 2 Singlet-A 5.4318 228.25 0.0146 0.000 75 76 0.67879 75 78 0.13507 75 79 -0.10124 3 Singlet-A 5.5160 224.77 0.0303 0.000 75 76 -0.17658 75 78 0.56061 75 79 -0.36726 4 Singlet-A 5.6427 219.73 0.0217 0.000 70 77 -0.17354 71 77 0.11874 72 77 -0.10390 73 77 0.40320 73 80 -0.11329 74 77 0.45800 74 80 -0.10260 5 Singlet-A 5.8556 211.73 0.0203 0.000 75 78 0.35694 75 79 0.52957 75 82 -0.26146 6 Singlet-A 5.9177 209.51 0.0623 0.000 70 77 -0.12605 72 76 0.15008 73 76 0.18838 73 77 0.28462 74 76 0.44517 74 77 -0.27900 7 Singlet-A 5.9503 208.36 0.0727 0.000 70 77 0.11072 72 76 0.16520 73 76 0.26247 73 77 -0.26820 74 76 0.27119 74 77 0.41570 8 Singlet-A 5.9882 207.05 0.0008 0.000 75 78 0.10060 75 79 0.12820 75 81 -0.31874 75 82 0.44802 75 83 -0.10330 75 84 -0.32592 75 85 0.13327 75 86 -0.11244 9 Singlet-A 6.0456 205.08 0.0832 0.000 72 76 0.28366 73 76 0.36012 74 76 -0.35239 74 78 -0.22974 74 79 -0.13297 10 Singlet-A 6.0850 203.75 0.1383 0.000 74 78 -0.11379 75 77 0.12008 75 80 0.54307 75 81 0.27243 75 82 0.16553 75 84 0.10127 75 88 0.14346 PT31018.900S 2024-10-10T03:40:20.000 -19.16787 -19.11016 -10.30262 -10.25884 -10.20259 -10.18960 -10.18651 -10.18548 -10.18125 -10.17968 -10.17504 -10.17381 -10.17339 -10.16843 -10.16662 -10.16546 -10.16502 -10.16500 -10.16351 -10.16086 -1.10652 -1.02262 -0.88784 -0.83756 -0.81191 -0.79189 -0.75543 -0.74533 -0.72335 -0.70178 -0.69570 -0.69390 -0.68912 -0.64516 -0.61978 -0.57265 -0.55218 -0.54582 -0.54085 -0.53212 -0.50176 -0.49869 -0.49298 -0.47453 -0.46971 -0.45601 -0.45039 -0.44073 -0.43682 -0.43181 -0.42572 -0.41347 -0.41255 -0.40340 -0.39734 -0.38962 -0.38810 -0.38519 -0.38116 -0.37931 -0.37627 -0.37137 -0.36679 -0.35791 -0.35228 -0.34199 -0.33384 -0.32364 -0.31176 -0.29812 -0.29029 -0.28295 -0.27584 -0.25211 -0.23000 -0.01463 -0.01148 -0.00222 0.00545 0.01198 0.01400 0.01471 0.01874 0.02065 0.02591 0.02830 0.03400 0.03545 0.04025 0.04062 0.04448 0.04776 0.05234 0.05322 0.05676 0.05841 0.06609 0.06677 0.06974 0.07521 0.07776 0.08082 0.08364 0.08575 0.08874 0.09423 0.09563 0.09847 0.10245 0.10805 0.10928 0.11553 0.11754 0.11832 0.12133 0.12574 0.12843 0.13236 0.13571 0.13804 0.14011 0.14681 0.14885 0.15040 0.15278 0.15742 0.15888 0.16246 0.16636 0.16783 0.16865 0.17400 0.17729 0.18294 0.18445 0.18876 0.19218 0.19288 0.19521 0.19834 0.20083 0.20479 0.20624 0.20994 0.21337 0.21592 0.21905 0.21993 0.22397 0.22758 0.22909 0.23182 0.23247 0.23546 0.23745 0.23873 0.24326 0.24622 0.24809 0.25156 0.25340 0.25925 0.26060 0.26373 0.26736 0.27080 0.27245 0.27434 0.27756 0.28291 0.28428 0.28538 0.28898 0.29021 0.29407 0.29806 0.30273 0.30912 0.31148 0.31370 0.31812 0.32521 0.32633 0.33761 0.34329 0.35378 0.35495 0.35800 0.36070 0.36720 0.37496 0.37703 0.38351 0.38879 0.39836 0.40540 0.41150 0.41396 0.42144 0.42743 0.43038 0.43296 0.44161 0.45068 0.45829 0.45943 0.46534 0.47732 0.48185 0.48757 0.49586 0.50157 0.50811 0.51667 0.52407 0.52509 0.52776 0.53970 0.54373 0.55534 0.56133 0.56619 0.57141 0.58045 0.58887 0.59582 0.60507 0.60886 0.61160 0.61680 0.62300 0.62547 0.63074 0.63446 0.63949 0.64597 0.64864 0.65174 0.65837 0.66110 0.66488 0.67086 0.67211 0.67696 0.68349 0.68724 0.69237 0.69300 0.69688 0.69785 0.70075 0.70709 0.71011 0.71545 0.71778 0.71919 0.72433 0.72897 0.73027 0.73643 0.74071 0.74229 0.74831 0.75294 0.75740 0.76605 0.76703 0.76949 0.77287 0.78293 0.79324 0.79657 0.80110 0.80563 0.81095 0.81868 0.83087 0.83912 0.85247 0.86146 0.86590 0.88259 0.89766 0.90340 0.91085 0.92163 0.93140 0.94047 0.94791 0.96366 0.97981 0.98628 1.00349 1.00720 1.01061 1.01363 1.03161 1.04715 1.05299 1.07418 1.07648 1.08072 1.09835 1.10367 1.13713 1.13870 1.14786 1.15970 1.17733 1.18049 1.19921 1.20765 1.22563 1.23419 1.24344 1.26225 1.27192 1.28015 1.29384 1.30805 1.31734 1.32835 1.33416 1.33779 1.35077 1.36894 1.37301 1.38776 1.39951 1.40580 1.41571 1.42439 1.43660 1.44865 1.45310 1.45693 1.46394 1.46569 1.47120 1.47737 1.48381 1.50258 1.50413 1.50748 1.50912 1.52000 1.52444 1.53402 1.54013 1.54852 1.55938 1.56742 1.57077 1.57764 1.57889 1.58266 1.59099 1.59661 1.60036 1.61110 1.61545 1.61621 1.62408 1.63071 1.63382 1.64195 1.65413 1.65659 1.67623 1.67717 1.68888 1.69013 1.69666 1.70399 1.71377 1.71431 1.72230 1.73278 1.73402 1.74360 1.75095 1.75444 1.76344 1.77398 1.77955 1.78202 1.78894 1.79811 1.80934 1.81575 1.82414 1.82809 1.84740 1.85008 1.86111 1.87024 1.88417 1.88822 1.90084 1.90596 1.92164 1.92527 1.95039 1.95834 1.97021 1.97254 1.98031 2.00172 2.01199 2.02256 2.03973 2.04303 2.04834 2.06328 2.06942 2.07767 2.09285 2.10356 2.11136 2.11835 2.13091 2.13521 2.13871 2.14609 2.16373 2.17228 2.17454 2.18275 2.20353 2.22070 2.23696 2.24719 2.26016 2.28216 2.30965 2.32000 2.34243 2.34560 2.35864 2.36919 2.38904 2.40800 2.42296 2.43126 2.44325 2.44605 2.46155 2.46267 2.46764 2.47466 2.48264 2.48750 2.50490 2.50911 2.51483 2.52305 2.53322 2.53646 2.54253 2.54571 2.54985 2.55171 2.56125 2.57028 2.57974 2.58396 2.58989 2.60669 2.61204 2.61939 2.62966 2.63298 2.63411 2.64431 2.65531 2.66463 2.66743 2.67689 2.68777 2.69399 2.70127 2.70404 2.71570 2.72187 2.73753 2.75174 2.75381 2.76496 2.77110 2.77715 2.79373 2.81482 2.82002 2.83381 2.84274 2.85383 2.87285 2.88151 2.88612 2.89319 2.90692 2.91854 2.93225 2.95632 2.96453 2.97289 2.98318 2.98900 2.99814 3.00427 3.03476 3.05373 3.05895 3.06258 3.07036 3.08784 3.09149 3.10125 3.12635 3.13313 3.15549 3.16729 3.18904 3.21276 3.22229 3.24161 3.27185 3.30607 3.32016 3.34059 3.35836 3.39254 3.41186 3.44189 3.46339 3.58440 3.60194 3.64238 3.65871 3.68460 3.70339 3.71535 3.76052 3.79382 3.80577 3.80927 3.81153 3.81734 3.82079 3.82722 3.83432 3.83822 3.84743 3.84918 3.88821 3.92124 4.03943 4.08373 4.10625 4.15609 4.19485 4.22264 4.27285 4.29036 4.31008 4.40154 4.44825 4.56311 4.59522 5.13434 5.14647 5.31310 5.39755 5.66410 5.91526 23.56269 23.69134 23.71867 23.80398 23.84285 23.87766 23.89030 23.89881 23.93253 23.96947 23.97599 23.98692 23.98815 23.99533 24.01326 24.25126 24.26696 25.14643 49.94051 50.03749 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 0.153804 -0.219217 0.188743 0.654537 -0.078505 -0.545483 -0.510503 -0.032579 -0.738454 0.082489 -0.732821 -0.606247 -0.441871 0.944230 0.470912 -0.663306 -0.284435 -0.423104 -0.468683 -0.500190 0.145881 0.159413 0.144639 0.132764 0.164527 0.127578 0.148473 0.147465 0.089083 0.146782 0.146789 0.136327 0.133789 0.144431 0.143683 0.191079 0.166580 0.129245 0.164858 0.132332 0.147019 0.132417 0.152998 0.138028 0.140497 0.144006 -0.00000 0.1842 -0.6884 1.3283 1.5074 -113.6592 -119.9372 -124.5624 0.3898 -1.2457 0.6817 5.7271 -0.5509 -5.1762 0.3898 -1.2457 0.6817 13.9550 33.7884 -0.5274 -29.3548 3.3932 -6.1417 3.8122 -2.3881 3.9876 -4.6848 -7997.1192 -2006.9995 -980.8187 48.9284 -85.6002 -174.1348 39.8817 10.9764 4.8016 -1610.2481 -1495.4184 -545.2960 35.9978 -27.2932 25.5535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Empenthrin_EZ CONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.1973943 RMSD=4.520e-09 PG=C01 [X(C18H26O2)] 0 -1.0058324715 -1.1635023931 -0.3613117691 0 -0.205413968 0.0148229725 1.4011800568 0 1.6493000465 1.2025131129 -0.8596508592 0 2.423018259 0.2545675271 0.0292141781 0 1.1070783895 -0.2081810925 -0.5969176046 0 0.9820533143 2.4015183837 -0.2109323708 0 2.128981465 1.4801128498 -2.2728930271 0 3.6940981391 -0.3866278192 -0.3701936094 0 -0.0674524985 -0.4175637517 0.2785945431 0 4.7684593295 -0.5999171738 0.4032081122 0 4.8769488315 -0.2090536413 1.8547531735 0 5.9978687646 -1.2769137692 -0.1497716267 0 -2.2913181155 -1.3178941138 0.3292715128 0 -3.1884441256 -0.1494573447 -0.0444216277 0 -2.8269120614 -2.6205694149 -0.0531462353 0 -3.6315189082 -0.1079592723 -1.4822757439 0 -3.4560565421 0.7644514764 0.8946433025 0 -4.2363213534 2.0384019093 0.7451765233 0 -3.3046965456 -3.6820930152 -0.3495895473 0 -3.3201644189 3.2727074939 0.8343756735 0 2.3113974889 0.4762471465 1.0840648308 0 1.1640926409 -0.8920612452 -1.4350469095 0 1.6876300961 3.2377096238 -0.175779471 0 0.1126551225 2.7213642932 -0.7952413423 0 0.6473388853 2.188460519 0.8034857449 0 2.5463833379 0.597862435 -2.7600048103 0 1.2982591387 1.8396623633 -2.8878622853 0 2.9019506634 2.2552306121 -2.2638208818 0 3.7492977385 -0.7221211636 -1.4027469709 0 5.0775625939 -1.0921853881 2.4725298478 0 5.7224455907 0.4732501338 2.0020524307 0 3.9831218911 0.2764827688 2.2448286762 0 5.8827228052 -1.5433126028 -1.2026092889 0 6.8764732332 -0.6274675759 -0.0554208126 0 6.2238805068 -2.1916661998 0.4112482176 0 -2.0981882876 -1.3059001727 1.4034238243 0 -4.3031947376 -0.9428578679 -1.7051635676 0 -4.142789568 0.8205336944 -1.7333831438 0 -2.7657166301 -0.2118045315 -2.1433291836 0 -3.0175398623 0.6136820325 1.8791688576 0 -4.9828680812 2.0904674187 1.546941979 0 -4.7922459414 2.0584053276 -0.1949292617 0 -3.7187797924 -4.6257125195 -0.6094967022 0 -2.5918706625 3.2727023905 0.0188562155 0 -3.9002233426 4.1979964631 0.7775839318 0 -2.7612578518 3.2795084831 1.7744741813 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 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:-1.0058,-1.1635,-.3613;-.2054,.0148,1.4012;1.6493,1.2025,-.8597;2.423,.2546,.0292;1.1071,-.2082,-.5969;.9821,2.4015,-.2109;2.129,1.4801,-2.2729;3.6941,-.3866,-.3702;-.0675,-.4176,.2786;4.7685,-.5999,.4032;4.8769,-.2091,1.8548;5.9979,-1.2769,-.1498;-2.2913,-1.3179,.3293;-3.1884,-.1495,-.0444;-2.8269,-2.6206,-.0531;-3.6315,-.108,-1.4823;-3.4561,.7645,.8946;-4.2363,2.0384,.7452;-3.3047,-3.6821,-.3496;-3.3202,3.2727,.8344;2.3114,.4762,1.0841;1.1641,-.8921,-1.435;1.6876,3.2377,-.1758;.1127,2.7214,-.7952;.6473,2.1885,.8035;2.5464,.5979,-2.76;1.2983,1.8397,-2.8879;2.902,2.2552,-2.2638;3.7493,-.7221,-1.4027;5.0776,-1.0922,2.4725;5.7224,.4733,2.0021;3.9831,.2765,2.2448;5.8827,-1.5433,-1.2026;6.8765,-.6275,-.0554;6.2239,-2.1917,.4112;-2.0982,-1.3059,1.4034;-4.3032,-.9429,-1.7052;-4.1428,.8205,-1.7334;-2.7657,-.2118,-2.1433;-3.0175,.6137,1.8792;-4.9829,2.0905,1.5469;-4.7922,2.0584,-.1949;-3.7188,-4.6257,-.6095;-2.5919,3.2727,.0189;-3.9002,4.198,.7776;-2.7613,3.2795,1.7745; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Empenthrin_EZ CONF57 gas 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 1540.1749539033 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 -0.0442426929 0.000000 2.266164 0.000000 3.591114 3.156252 0.000000 3.731012 2.974630 1.512389 0.000000 2.330781 2.400992 1.533979 1.529011 0.000000 4.084566 3.115333 1.517784 2.596815 2.641050 0.000000 4.524368 4.592961 1.518028 2.624522 2.589115 2.533005 0.000000 4.763713 4.301758 2.635552 1.478615 2.603059 3.892854 3.091048 0.000000 1.358846 1.210863 2.620590 2.591601 1.479826 3.047675 3.864659 3.817217 0.000000 5.851886 5.110114 3.817424 2.524106 3.815681 4.870591 4.295915 1.340856 4.840953 0.000000 6.358383 5.107471 4.447272 3.093431 4.496956 5.123705 5.238518 2.526075 5.193732 1.507159 0.000000 7.007813 6.523400 5.055842 3.893203 5.026128 6.220370 5.203569 2.479628 6.140855 1.508495 2.532767 0.000000 1.467384 2.697428 4.826434 4.978718 3.693019 4.984056 5.842872 6.097681 2.399738 7.096578 7.412198 8.303119 0.000000 2.427447 3.318919 5.088830 5.626470 4.331306 4.891651 5.991377 6.894328 3.149097 7.982205 8.286192 9.255841 1.519778 0.000000 2.352518 3.991567 5.941623 5.986231 4.646675 6.305115 6.804686 6.900332 3.546534 7.872799 8.294876 8.927010 1.459475 2.497434 0.000000 3.043840 4.479686 5.476500 6.250876 4.821640 5.403595 6.027472 7.414786 3.987366 8.623033 9.140022 9.791176 2.557691 1.505145 3.000502 0.000000 3.361254 3.374196 5.416097 5.964266 4.898262 4.857891 6.460504 7.351837 3.641334 8.351387 8.444436 9.728036 2.452024 1.337419 3.571063 2.538037 0.000000 4.681086 4.557787 6.157493 6.931196 5.949813 5.317653 7.066648 8.367579 4.860960 9.389555 9.451662 10.794948 3.901376 2.551125 4.932521 3.151856 1.501367 0.000000 3.410016 5.132050 6.975788 6.960424 5.620764 7.443506 7.737721 7.735867 4.640206 8.674235 9.157535 9.610543 2.660305 3.547697 1.201245 3.763539 4.619825 5.898347 0.000000 5.144488 4.542769 5.643670 6.537706 5.810823 4.512285 6.523933 8.002600 4.950468 8.978249 8.964179 10.416014 4.731520 3.535654 5.980109 4.110076 2.512657 1.539744 7.054875 0.000000 3.972645 2.578336 2.178042 1.083656 2.178194 2.674106 3.508588 2.184326 2.665822 2.767462 2.765077 4.264504 4.997364 5.649181 6.106206 6.499666 5.777756 6.740014 7.133559 6.292617 0.000000 2.436219 3.277525 2.225702 2.245821 1.083237 3.518417 2.694477 2.791111 2.162965 4.056598 5.007453 5.016516 3.903078 4.629241 4.563497 4.859520 5.432980 6.519621 5.378901 6.527185 3.087799 0.000000 5.163316 4.056774 2.147364 3.079278 3.519739 1.094664 2.771610 4.147232 4.080171 4.955211 5.116150 6.241847 6.069648 5.938540 7.396997 6.418238 5.806920 6.113894 8.534472 5.108781 3.098704 4.349121 0.000000 4.065895 3.500114 2.161558 3.478878 3.100072 1.095250 2.791009 4.760989 3.322414 5.843261 6.189371 7.144130 4.833138 4.438761 6.142314 4.742987 4.406917 4.664003 7.271944 3.839776 3.661531 3.817292 1.769433 0.000000 3.914765 2.410213 2.177623 2.737239 2.813606 1.089253 3.487281 4.158286 2.752780 4.991884 4.974217 6.445595 4.599468 4.571437 5.994248 5.367204 4.344418 4.886313 7.170186 4.113104 2.404057 3.842874 1.772594 1.767994 0.000000 4.634045 5.022727 2.186711 2.812972 2.720340 3.492574 1.090811 2.828015 4.134769 4.047001 5.232460 4.716021 6.051207 6.389141 6.823320 6.348012 7.029473 7.769590 7.639585 7.381785 3.853165 2.426131 3.792687 3.780554 4.339912 0.000000 4.550966 4.897648 2.154723 3.505274 3.078740 2.753475 1.094332 4.127356 4.121491 5.368890 6.284637 6.268693 5.762393 5.672059 6.704202 5.483759 6.169842 6.623447 7.623635 6.102336 4.319902 3.096932 3.075961 2.561663 3.764493 1.765284 0.000000 5.529742 5.301639 2.156164 3.080591 3.473979 2.814562 1.094701 3.345555 4.735511 4.329985 5.189987 5.150724 6.816259 6.913839 7.840942 6.991545 7.254142 7.749581 8.799918 7.024870 3.836909 3.689507 2.607634 3.186562 3.807375 1.766209 1.770297 0.000000 4.887808 4.903554 2.899855 2.182533 2.809772 4.339953 2.869218 1.087092 4.181776 2.077281 3.485132 2.633214 6.312200 7.092620 6.976537 7.406752 7.707466 8.718037 7.722008 8.422628 3.112535 2.590986 4.629923 5.044980 4.791774 2.243102 3.843942 3.213109 0.000000 6.711441 5.503008 5.303023 3.850992 5.095853 6.014992 6.150601 3.239269 5.633795 2.149410 1.096273 2.785238 7.677558 8.691988 8.437755 9.615471 8.874654 9.976611 9.215978 9.605085 3.469796 5.533936 6.103538 7.061997 5.759794 6.053309 7.184196 6.194473 4.113272 0.000000 7.316705 5.975845 5.031072 3.850472 5.340469 5.575557 5.674673 3.237458 6.106290 2.148972 1.096403 2.787343 8.380143 9.164048 9.321324 9.998750 9.249652 10.159059 10.212071 9.537779 3.532416 5.869950 5.353963 6.659476 5.489555 5.725390 6.734373 5.415563 4.112771 1.757217 0.000000 5.809922 4.280659 3.992750 2.709862 4.072106 4.421872 5.029550 2.713225 4.555758 2.185497 1.089418 3.493760 6.751296 7.540123 7.749204 8.486569 7.576443 8.538885 8.689858 8.019023 2.044979 4.780576 4.460660 5.495451 4.106163 5.216882 5.999711 5.041061 3.789023 1.767173 1.767174 0.000000 6.950125 6.802420 5.057573 4.088926 4.995620 6.368805 4.937325 2.611688 6.234249 2.170306 3.484149 1.092105 8.319400 9.250422 8.850960 9.625967 9.845661 10.909519 9.471573 10.584729 4.697006 4.769028 6.442931 7.186592 6.734968 4.259257 5.941541 4.943693 2.294758 3.789254 3.789732 4.336469 0.000000 7.906431 7.258605 5.596334 4.540750 5.809900 6.628961 5.647810 3.206961 6.955123 2.157504 2.796772 1.096644 9.201797 10.076268 9.905965 10.617142 10.469061 11.456091 10.633602 10.953288 4.832859 5.882573 6.471335 7.583617 6.889796 5.250323 6.725022 5.383661 3.406387 3.137288 2.603182 3.805227 1.772668 0.000000 7.343209 6.869089 5.836302 4.536140 5.579630 6.997228 6.120031 3.204468 6.538035 2.156845 2.797979 1.096630 8.560304 9.642101 9.072842 10.249691 10.132792 11.288083 9.674401 11.005781 4.783092 5.540689 7.099316 7.933509 7.101914 5.600205 7.169204 6.161664 3.402014 2.602265 3.143863 3.804573 1.772368 1.757946 0.000000 2.080339 2.308010 5.045524 4.976426 3.934474 5.083206 6.256687 6.127101 2.485613 6.974933 7.075260 8.243749 1.091442 2.149948 2.093081 3.480435 2.527651 4.023588 3.189829 4.772912 4.766811 4.344037 6.121331 5.093213 4.484239 6.521541 6.312334 7.150645 6.512180 7.258103 8.042764 6.339892 8.398971 9.117733 8.427682 0.000000 3.567523 5.230519 6.383549 7.048676 5.571267 6.430507 6.896810 8.127006 4.706670 9.319750 9.873526 10.423183 2.885693 2.151794 2.779080 1.094478 3.223592 3.859605 3.215274 5.018625 7.317546 5.474192 7.463655 5.809838 6.372304 7.099523 6.365334 7.902784 8.061192 10.270055 10.782499 9.260252 10.215969 11.305136 10.810089 3.828468 0.000000 3.957206 5.096821 5.870061 6.821796 5.469088 5.575068 6.329394 8.045641 4.710553 9.273244 9.761683 10.475689 3.500766 2.168928 4.049188 1.089290 2.716849 2.763188 4.784447 3.644620 7.050750 5.584352 6.500974 4.754164 5.590372 6.771157 5.654773 7.208889 8.048239 10.313248 10.554475 9.063807 10.314087 11.239947 11.006391 4.306004 1.770897 0.000000 2.679274 4.378362 4.810457 5.644503 4.170125 4.960786 5.180487 6.701028 3.631622 7.962367 8.625254 9.050368 2.749953 2.141961 3.189790 1.094253 3.264800 3.945830 3.943463 4.616921 6.055293 4.050656 5.966800 4.325025 5.108223 5.408720 4.612889 6.182494 6.576800 9.143208 9.471134 8.064811 8.800760 9.874409 9.552935 3.771219 1.757916 1.769211 0.000000 3.496442 2.914645 5.443092 5.757688 4.880465 4.854032 6.669108 7.148870 3.511171 8.017048 7.937282 9.432314 2.580807 2.076485 3.772342 3.492427 1.088264 2.191163 4.848041 2.872906 5.389680 5.544127 5.766017 4.625248 4.131387 7.244268 6.546276 7.409414 7.638418 8.294139 8.741977 7.018310 9.662539 10.157489 9.768757 2.180903 4.113777 3.789394 4.114041 0.000000 5.481475 5.210913 7.110964 7.779536 6.853274 6.226328 8.095806 9.225029 5.662176 10.180112 10.129093 11.610111 4.510442 3.281716 5.422388 3.979370 2.124845 1.096755 6.303614 2.161024 7.485070 7.454721 6.984231 5.643422 5.679926 8.801550 7.693046 8.758963 9.636495 10.592368 10.836340 9.174234 11.782421 12.271867 12.050630 4.458395 4.498801 3.616490 4.882040 2.480682 0.000000 4.974465 5.269044 6.532069 7.440706 6.332538 5.784506 7.249534 8.833286 5.355214 9.941405 10.140804 11.293935 4.234244 2.733037 5.076952 2.774470 2.155664 1.092360 5.932120 2.168184 7.389235 6.761739 6.586343 4.985774 5.531982 7.910011 6.662881 7.969926 9.063560 10.698349 10.858093 9.280881 11.311178 11.974656 11.823096 4.596872 3.395226 2.078692 3.613438 3.088477 1.752564 0.000000 4.405517 6.158013 7.927615 7.870627 6.542450 8.463962 8.616513 8.542708 5.641756 9.448059 9.973262 10.287811 3.722982 4.542843 2.263968 4.602114 5.602261 6.820074 1.062749 8.039198 8.078439 6.201946 9.552528 8.288180 8.215380 8.435798 8.494863 9.691142 8.464009 9.967966 11.043385 9.565458 10.101575 11.338093 10.287030 4.207056 3.886572 5.577141 4.769020 5.842641 7.166256 6.782450 0.000000 4.726516 4.268463 4.800519 5.853064 5.116439 3.685742 5.545443 7.283918 4.478640 8.325825 8.442536 9.721680 4.610886 3.474346 5.898397 3.842283 2.793769 2.180655 7.000932 1.093382 5.744290 5.793647 4.284067 2.877705 3.504811 6.424834 5.063174 6.035556 7.628236 9.159310 8.994323 7.560609 9.823681 10.240429 10.379343 4.808779 4.865370 3.389517 4.104517 3.272972 3.074019 2.522275 8.003106 0.000000 6.198407 5.615998 6.515418 7.489598 6.810046 5.295387 7.283105 8.944825 6.020176 9.914948 9.880341 11.349311 5.763212 4.481370 6.952334 4.870362 3.464133 2.185832 7.982542 1.093551 7.247729 7.513436 5.749362 4.556031 4.971844 8.187444 6.783912 7.700263 9.352891 10.557438 10.390804 8.926265 11.514766 11.837068 11.977457 5.825108 5.723181 4.215572 5.409730 3.852263 2.491126 2.513829 8.933910 1.773027 0.000000 5.232919 4.162915 5.541258 6.250833 5.722893 4.327249 6.597988 7.727340 4.812752 8.580615 8.397542 10.059125 4.842062 3.904955 6.177008 4.778987 2.753608 2.185317 7.298689 1.093713 5.836675 6.565927 4.857761 3.895425 3.708333 7.478220 6.347457 7.030569 8.276177 9.002560 8.938686 7.397706 10.336394 10.559301 10.607773 4.647936 5.684525 4.501139 5.247711 2.680163 2.530048 3.081324 8.312201 1.763784 1.770495 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:-1.0002,1.3004,.2886;-.2662,-.0115,-1.4072;1.5263,-1.1733,.9165;2.3479,-.3167,-.0209;1.0593,.2481,.5778;.7953,-2.3682,.332;1.9927,-1.3999,2.3432;3.6518,.2765,.3453;-.1038,.4724,-.3092;4.7348,.3907,-.437;4.8202,-.0826,-1.8654;5.9993,1.03,.0805;-2.2767,1.4856,-.411;-3.2341,.3882,.0236;-2.7418,2.8335,-.0996;-3.6765,.4474,1.461;-3.5513,-.5592,-.8655;-4.3979,-1.7801,-.649;-3.1621,3.9333,.1389;-3.5487,-3.0643,-.6708;2.223,-.5884,-1.0625;1.1539,.9719,1.3782;1.4554,-3.2413,.3427;-.089,-2.6096,.9315;.4708,-2.1923,-.6928;2.4571,-.5162,2.7829;1.145,-1.6813,2.9754;2.7234,-2.2143,2.3767;3.7263,.6634,1.3584;5.0665,.7543,-2.5293;5.628,-.8158,-1.9748;3.9012,-.5402,-2.2301;5.9001,1.3582,1.1174;6.842,.3307,.0222;6.2727,1.9001,-.5284;-2.0862,1.4058,-1.4827;-4.3026,1.3275,1.638;-4.236,-.4379,1.7609;-2.8054,.5403,2.1167;-3.1069,-.4849,-1.8561;-5.1474,-1.8353,-1.4478;-4.9527,-1.7201,.2901;-3.525,4.9101,.3474;-2.8202,-3.0593,.1446;-4.1771,-3.9531,-.5652;-2.9924,-3.1512,-1.6084; 0.5026846 0.1640728 0.1429742 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= 1.11D-06 NBF= 1014 NBsUse= 1013 1.00D-06 EigRej= 1.77D-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 1101 1101 1101 1106 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.204210736088 -852.254151369099 -0.049940633010 -852.254166436207 -0.000015067108 -852.254327622024 -0.000161185817 -852.254357152174 -0.000029530150 -852.254364019518 -0.000006867344 -852.254364527841 -0.000000508323 -852.254364565089 -0.000000037248 -852.254364567556 -0.000000002467 -852.254364568204 -0.000000000648 -852.254364568154 0.000000000050 -852.254364568133 0.000000000022 -852.254364568 12 8.480821708273e+02 -5.061407830113e+03 1.820940583507e+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. PT26019.200S 2024-10-10T04:43:38.000 -19.16769 -19.10866 -10.29972 -10.25699 -10.20179 -10.18838 -10.18547 -10.18423 -10.18103 -10.17925 -10.17374 -10.17363 -10.17213 -10.16725 -10.16583 -10.16419 -10.16382 -10.16377 -10.16227 -10.15962 -1.10294 -1.01914 -0.88639 -0.83585 -0.81093 -0.79042 -0.75405 -0.74450 -0.72180 -0.70085 -0.69497 -0.69312 -0.68801 -0.64397 -0.61873 -0.57159 -0.55089 -0.54478 -0.54000 -0.53099 -0.50084 -0.49746 -0.49185 -0.47358 -0.46870 -0.45526 -0.44952 -0.44016 -0.43657 -0.43133 -0.42504 -0.41279 -0.41224 -0.40289 -0.39682 -0.38924 -0.38782 -0.38469 -0.38048 -0.37883 -0.37568 -0.37068 -0.36623 -0.35738 -0.35173 -0.34141 -0.33329 -0.32358 -0.31142 -0.29775 -0.29005 -0.28261 -0.27527 -0.25183 -0.23021 -0.01482 -0.01125 -0.00340 0.00429 0.01136 0.01292 0.01356 0.01798 0.01964 0.02471 0.02725 0.03305 0.03432 0.03908 0.03966 0.04311 0.04626 0.05124 0.05157 0.05532 0.05688 0.06432 0.06532 0.06799 0.07327 0.07555 0.07897 0.08218 0.08355 0.08693 0.09248 0.09370 0.09659 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0.51081 0.51363 0.51977 0.52233 0.52808 0.52924 0.53320 0.53768 0.54014 0.54270 0.54606 0.55345 0.55589 0.56075 0.56237 0.56270 0.56633 0.57100 0.57473 0.57667 0.58081 0.58393 0.58484 0.58760 0.58855 0.59650 0.59975 0.60403 0.60935 0.61239 0.61347 0.61843 0.61978 0.62183 0.62777 0.63136 0.63315 0.63706 0.63928 0.64445 0.64585 0.64909 0.65173 0.65520 0.65706 0.66103 0.66527 0.66975 0.67229 0.67694 0.68190 0.68521 0.68663 0.69222 0.69507 0.70004 0.70594 0.71057 0.71322 0.71491 0.71724 0.72131 0.72395 0.72997 0.73373 0.73753 0.74683 0.75032 0.75692 0.76123 0.76285 0.76759 0.77029 0.77484 0.77825 0.78934 0.79424 0.80271 0.80669 0.81240 0.81604 0.82676 0.83150 0.83660 0.84926 0.85324 0.85783 0.86240 0.86342 0.86575 0.86979 0.87314 0.87705 0.88197 0.89164 0.89732 0.89912 0.90552 0.90702 0.91274 0.92783 0.92978 0.93760 0.94463 0.94852 0.95455 0.95867 0.96372 0.97413 0.97830 0.97946 0.98522 0.99305 0.99713 1.00884 1.01170 1.02126 1.02383 1.03068 1.04254 1.04546 1.04973 1.05504 1.06281 1.06463 1.07045 1.07666 1.08308 1.08433 1.09015 1.09920 1.10370 1.10682 1.11151 1.11742 1.12235 1.12467 1.12948 1.13524 1.13704 1.13798 1.14414 1.14699 1.14931 1.15402 1.15795 1.16111 1.16374 1.16867 1.17592 1.18637 1.18740 1.19172 1.19322 1.20060 1.20575 1.21185 1.22211 1.22358 1.22683 1.23214 1.23586 1.23848 1.24923 1.25246 1.25590 1.25811 1.26430 1.26664 1.26795 1.27391 1.28245 1.28885 1.29085 1.29323 1.30234 1.30610 1.31161 1.31328 1.31737 1.32016 1.32811 1.32928 1.33482 1.34673 1.35006 1.35523 1.35792 1.36171 1.36634 1.36981 1.37469 1.37827 1.38217 1.39382 1.39563 1.39883 1.40463 1.41071 1.41330 1.42362 1.42634 1.43075 1.43249 1.44025 1.44532 1.44659 1.45272 1.45802 1.46273 1.46724 1.47248 1.47356 1.47686 1.48128 1.48717 1.49823 1.50488 1.51253 1.51541 1.52763 1.53539 1.54367 1.54707 1.55207 1.55285 1.55635 1.56080 1.57268 1.57682 1.58209 1.58431 1.59181 1.59563 1.60435 1.60671 1.61271 1.62011 1.62640 1.62882 1.63101 1.64443 1.64882 1.65676 1.66667 1.67458 1.67888 1.68152 1.69313 1.70065 1.70928 1.71749 1.73588 1.73848 1.74952 1.75260 1.76139 1.77152 1.77886 1.79338 1.79911 1.80768 1.81509 1.82722 1.83851 1.84938 1.85607 1.86222 1.86717 1.86933 1.87770 1.89739 1.90461 1.91162 1.91841 1.92696 1.92816 1.94424 1.94802 1.95458 1.95632 1.97014 1.97070 1.97714 1.98710 1.99972 2.01027 2.02626 2.02727 2.03206 2.03812 2.04870 2.05543 2.06865 2.07918 2.08140 2.08735 2.09441 2.10137 2.10535 2.13191 2.13775 2.14718 2.15773 2.16280 2.16964 2.18051 2.18379 2.19281 2.20290 2.20848 2.22024 2.22873 2.25057 2.26053 2.26651 2.28291 2.28538 2.30118 2.30619 2.31185 2.32997 2.34350 2.35257 2.36852 2.38195 2.39119 2.40687 2.40856 2.42120 2.42398 2.44046 2.46847 2.47870 2.48791 2.51756 2.54653 2.55515 2.57218 2.58317 2.59757 2.60655 2.63111 2.65102 2.66461 2.67145 2.67992 2.69686 2.70136 2.71241 2.72921 2.76452 2.77350 2.78193 2.79100 2.80503 2.80844 2.81369 2.81541 2.81861 2.82143 2.82976 2.84256 2.84294 2.85090 2.86624 2.87065 2.88271 2.88484 2.89428 2.90375 2.90991 2.91245 2.91775 2.92788 2.93873 2.94348 2.95812 2.96130 2.96422 2.96624 2.97396 2.98149 2.98527 2.99106 2.99674 3.00512 3.00799 3.01018 3.02004 3.02411 3.02892 3.03451 3.04377 3.05608 3.06224 3.06732 3.07247 3.07844 3.08160 3.08854 3.09564 3.09806 3.11416 3.12227 3.12518 3.12967 3.14175 3.15115 3.15814 3.16568 3.16841 3.17853 3.18407 3.18794 3.19409 3.19816 3.20799 3.21217 3.22372 3.23112 3.23370 3.24612 3.24916 3.25316 3.25712 3.26323 3.26546 3.27052 3.27637 3.27660 3.29189 3.29790 3.30218 3.30610 3.31303 3.31671 3.32847 3.33773 3.34413 3.34841 3.35035 3.35949 3.36566 3.37221 3.37676 3.38607 3.39753 3.40160 3.41362 3.41975 3.42738 3.43466 3.44745 3.47294 3.49398 3.49744 3.50610 3.51836 3.53675 3.54257 3.55270 3.56801 3.57660 3.58587 3.59930 3.60927 3.62508 3.62967 3.63500 3.64823 3.64880 3.65596 3.67863 3.68635 3.69090 3.69582 3.70139 3.71300 3.71802 3.72107 3.73879 3.75540 3.76414 3.76873 3.77586 3.79525 3.80638 3.81682 3.82441 3.82792 3.84413 3.85841 3.86094 3.86339 3.87089 3.89823 3.90258 3.91114 3.92305 3.92926 3.94441 3.95005 3.95577 3.97077 3.98196 3.99330 4.00153 4.00734 4.02236 4.02634 4.04980 4.05526 4.07361 4.07928 4.08855 4.09801 4.14167 4.15036 4.15958 4.18698 4.19766 4.21299 4.22390 4.23800 4.25129 4.26908 4.27967 4.28605 4.29734 4.30323 4.31974 4.32867 4.33470 4.34290 4.34652 4.35274 4.35520 4.35886 4.36309 4.36759 4.36986 4.37494 4.37999 4.38535 4.38955 4.39401 4.40811 4.41641 4.42134 4.42567 4.43234 4.43513 4.44110 4.45317 4.46030 4.46795 4.47040 4.48573 4.49627 4.50276 4.50963 4.51770 4.52303 4.53989 4.54839 4.55458 4.55953 4.56873 4.57519 4.57802 4.59487 4.59798 4.60324 4.61672 4.62538 4.63231 4.64436 4.65138 4.65935 4.67426 4.67931 4.68026 4.68551 4.69883 4.70565 4.72143 4.73859 4.75243 4.77408 4.78150 4.79054 4.79424 4.80876 4.81266 4.84675 4.86020 4.88502 4.89209 4.91588 4.94929 4.98423 5.02508 5.08704 5.11070 5.12777 5.16706 5.19140 5.23963 5.30155 5.31513 5.33517 5.35008 5.41797 5.43769 5.45542 5.46467 5.50146 5.51215 5.53122 5.54055 5.55217 5.61329 5.61502 5.64508 5.66259 5.68895 5.71549 5.72301 5.74240 5.75009 5.75800 5.77559 5.77991 5.78958 5.79329 5.80547 5.81316 5.81658 5.81853 5.82537 5.84281 5.85553 5.85831 5.87381 5.88413 5.90021 5.91402 5.98792 6.02263 6.08464 6.12309 6.14009 6.17722 6.33993 6.37890 6.47977 6.62270 6.95923 7.01458 7.02798 7.07037 7.13468 7.14805 7.15196 7.16031 7.18334 7.18874 7.22600 7.22854 7.23037 7.25188 7.27228 7.28461 7.29706 7.30105 7.30623 7.32805 7.34844 7.35794 7.36228 7.38501 7.40432 7.40747 7.41640 7.42404 7.43508 7.44665 7.45388 7.46382 7.48191 7.48980 7.50047 7.51185 7.52909 7.56914 7.58087 7.60172 7.61200 7.64171 7.66761 7.67933 7.71150 7.71763 7.73703 7.73967 7.75723 7.76870 7.77984 7.80147 7.82710 7.83808 7.85950 7.92640 7.94559 7.96720 7.97933 7.99442 8.02228 8.04824 8.05535 8.06519 8.09239 8.09556 8.10192 8.10714 8.11738 8.12802 8.14781 8.15964 8.16705 8.19410 8.23578 8.27985 8.29247 8.32340 8.41122 8.41878 8.45074 8.48759 8.54285 8.59077 8.60481 8.62693 8.67381 8.71227 8.73846 8.75644 8.84563 9.04169 14.45712 14.46850 14.48578 14.51675 14.61801 14.71941 14.82365 14.98118 15.10373 15.24053 24.00879 24.24062 24.25408 24.33033 24.38075 24.43853 24.44554 24.48506 24.52392 24.54455 24.58716 24.67222 24.70803 24.76131 25.17073 25.73840 25.75186 27.04677 50.26052 50.52768 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 -0.444820 -0.718087 0.321452 0.265953 -0.209122 -0.544608 -0.454884 -0.549901 0.366184 0.425398 -0.515174 -0.557647 0.172574 0.435553 -0.052303 -0.671291 -0.285698 -0.221841 -0.099568 -0.581429 0.139670 0.119445 0.136476 0.145466 0.174596 0.144722 0.143156 0.142466 0.125251 0.152383 0.153454 0.153972 0.126306 0.156309 0.155729 0.181039 0.163145 0.132928 0.161766 0.137679 0.143646 0.127942 0.231393 0.164003 0.142768 0.163551 -0.00000 0.2065 -0.6728 1.3293 1.5041 -113.7878 -119.8722 -124.4613 0.4144 -1.2866 0.7024 5.5860 -0.4984 -5.0875 0.4144 -1.2866 0.7024 12.9803 33.3699 -0.8530 -28.3624 2.6933 -6.5043 3.6495 -2.3252 3.9225 -4.8323 -7993.8956 -2011.6083 -980.4690 47.0206 -84.0861 -170.2429 39.2705 10.4891 4.8404 -1612.1552 -1496.0392 -545.1437 34.8571 -27.2695 25.2966 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 APULGAR 2024-10-10T00:00:00.000 0 Single Point Empenthrin_EZ CONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.2543646 RMSD=2.371e-09 Dipole=0.0958812,0.2876529,-0.5081949 Quadrupole=4.1049697,-0.3853251,-3.7196446,-0.5993805,0.9626174,0.652057 PG=C01 [X(C18H26O2)] 0 -1.0058324715 -1.1635023931 -0.3613117691 0 -0.205413968 0.0148229725 1.4011800568 0 1.6493000465 1.2025131129 -0.8596508592 0 2.423018259 0.2545675271 0.0292141781 0 1.1070783895 -0.2081810925 -0.5969176046 0 0.9820533143 2.4015183837 -0.2109323708 0 2.128981465 1.4801128498 -2.2728930271 0 3.6940981391 -0.3866278192 -0.3701936094 0 -0.0674524985 -0.4175637517 0.2785945431 0 4.7684593295 -0.5999171738 0.4032081122 0 4.8769488315 -0.2090536413 1.8547531735 0 5.9978687646 -1.2769137692 -0.1497716267 0 -2.2913181155 -1.3178941138 0.3292715128 0 -3.1884441256 -0.1494573447 -0.0444216277 0 -2.8269120614 -2.6205694149 -0.0531462353 0 -3.6315189082 -0.1079592723 -1.4822757439 0 -3.4560565421 0.7644514764 0.8946433025 0 -4.2363213534 2.0384019093 0.7451765233 0 -3.3046965456 -3.6820930152 -0.3495895473 0 -3.3201644189 3.2727074939 0.8343756735 0 2.3113974889 0.4762471465 1.0840648308 0 1.1640926409 -0.8920612452 -1.4350469095 0 1.6876300961 3.2377096238 -0.175779471 0 0.1126551225 2.7213642932 -0.7952413423 0 0.6473388853 2.188460519 0.8034857449 0 2.5463833379 0.597862435 -2.7600048103 0 1.2982591387 1.8396623633 -2.8878622853 0 2.9019506634 2.2552306121 -2.2638208818 0 3.7492977385 -0.7221211636 -1.4027469709 0 5.0775625939 -1.0921853881 2.4725298478 0 5.7224455907 0.4732501338 2.0020524307 0 3.9831218911 0.2764827688 2.2448286762 0 5.8827228052 -1.5433126028 -1.2026092889 0 6.8764732332 -0.6274675759 -0.0554208126 0 6.2238805068 -2.1916661998 0.4112482176 0 -2.0981882876 -1.3059001727 1.4034238243 0 -4.3031947376 -0.9428578679 -1.7051635676 0 -4.142789568 0.8205336944 -1.7333831438 0 -2.7657166301 -0.2118045315 -2.1433291836 0 -3.0175398623 0.6136820325 1.8791688576 0 -4.9828680812 2.0904674187 1.546941979 0 -4.7922459414 2.0584053276 -0.1949292617 0 -3.7187797924 -4.6257125195 -0.6094967022 0 -2.5918706625 3.2727023905 0.0188562155 0 -3.9002233426 4.1979964631 0.7775839318 0 -2.7612578518 3.2795084831 1.7744741813