Gaussian 09 GINC-KIMIK2227 EGARCIAP S1 opt EM64L-G09RevD.01 31-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 35 35 (6D, 7F) 6-31+G(d,p) RCAM-B3LYP TD-FC 6-31+G(d,p) FOpt #p opt td=(root=1,nstates=15) cam-b3lyp 6-31+g(d,p)scrf=(solvent=methylbutanoate,pcm,read) nosymm empiricaldispersion=gd3scf=maxcyc=512 240.21399999999988 1 1 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0049,-.0033,-.0935;-.0283,-1.1705,-.9587;-.0215,-.7318,-2.3133;-.1601,-2.5311,-.6549;-.0879,-1.6396,-3.349;-.2123,-3.4521,-1.7081;-.2433,-2.8753,.3694;-.1702,-3.0133,-3.0321;-.0899,-1.3161,-4.3849;-.3021,-4.5112,-1.4917;-.0072,-.0084,1.3367;-.7054,.9891,2.0692;.6893,-1.0104,2.0633;-.7161,.9668,3.4517;-1.2993,1.7252,1.5398;.7021,-.9943,3.4469;1.2778,-1.748,1.5302;-.0028,-.0134,4.1694;-1.2884,1.7135,3.994;1.2693,-1.7478,3.9852;.0238,1.171,-.949;.1523,2.5293,-.6335;.0266,.7434,-2.3072;.2115,3.4587,-1.6789;.2273,2.8657,.3941;.1,1.6594,-3.3351;.1792,3.0306,-3.0067;.1094,1.3441,-4.3735;.2988,4.5161,-1.4535;.0238,.0088,5.6712;.7665,.7386,6.0211;-.9442,.3126,6.0821;.2959,-.9655,6.0862;.2366,3.7628,-3.8063;-.2223,-3.7391,-3.8379; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-392632.inp" -scrdir="/scratch/" nprocshared=36 mem=41GB chk=FLUOfl_cat_MeButa.chk #p opt td=(root=1,nstates=15) cam-b3lyp 6-31+g(d,p) scrf=(solvent=meth 1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=9,16=1,25=1,30=1,70=2203,71=1,72=132,74=-40,124=31/1,2,8,3 4//1 5/5=2,7=512,38=5,53=132/2 8/6=1,10=2,107=1,108=15/1 9/8=1,15=2,41=15,42=1,70=2/14 10/5=4,31=1/2 6/7=2,8=2,9=2,10=2/1 7/12=6,13=5,14=1,30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=9,16=1,25=1,30=1,70=2205,71=1,72=132,74=-40,124=31/1,2,8,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 8/6=1,10=2,107=1,108=15/1 9/8=1,15=2,41=15,42=1,49=4,70=2/14 10/5=4,31=1/2 7/12=6,13=5,14=1,30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2/1 99//99 S1 opt 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 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 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 (Enter /mnt/data/applications/G09/g09/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 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 2 11 21 3 4 5 23 6 7 8 9 8 10 35 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 1.453 1.4303 1.4532 1.4239 1.4003 1.3788 1.476 1.4001 1.0838 1.4122 1.0853 1.3955 1.0847 1.0857 1.4209 1.4202 1.3827 1.0839 1.3838 1.0838 1.4088 1.0859 1.4075 1.0859 1.5022 1.4004 1.4239 1.4001 1.0839 1.3788 1.3955 1.0847 1.4121 1.0853 1.0857 1.0985 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 35 35 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 126.3327 107.3936 126.2737 108.5973 130.756 120.4076 120.7681 107.7026 131.5077 118.6525 121.3882 119.9455 118.3396 121.3869 120.2694 120.382 119.6903 119.9204 121.3671 119.1121 119.5085 120.9149 120.8852 118.1999 120.5249 119.6176 119.6722 120.5254 119.6611 119.6452 121.1063 119.4966 119.3961 121.1086 119.5045 119.3862 118.4892 120.5274 120.9723 130.7683 108.5922 120.4014 118.6534 121.4002 119.9333 107.7045 131.5009 120.7736 120.3865 119.6913 119.9151 118.3398 121.384 120.2721 121.3636 119.5086 119.1157 109.8924 111.3303 111.7562 107.0972 107.6298 108.9567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 35 6 35 5 35 5 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 34 179.8032 5.5386 -0.2927 -174.5573 -143.9127 36.1415 36.2009 -143.7449 -174.6315 -0.3568 5.2726 179.5473 -177.6891 0.8054 -2.7246 175.7699 177.0719 -1.5751 3.377 -175.27 0.3384 179.6014 -177.7463 1.5167 -1.0255 177.2705 177.2471 -4.4569 -1.7287 179.2589 176.9384 -2.0739 1.3319 -179.9507 -177.9396 0.7777 -0.6368 -179.3492 178.3733 -0.3391 179.191 4.1542 -0.8618 -175.8986 178.8253 3.5569 -1.1219 -176.3903 2.1286 -177.5094 177.1627 -2.4753 1.871 -177.8189 177.1401 -2.5498 -1.3877 177.4121 178.2507 -2.9496 -0.6226 -179.4168 179.0677 0.2735 -80.7296 37.7561 159.8514 98.0401 -143.4742 -21.3789 177.0573 -1.622 3.3511 -175.3282 0.8452 -177.6695 175.8198 -2.6949 -1.7217 179.2533 176.9776 -2.0475 -177.7859 1.4894 0.3247 179.6 -0.6282 -179.3532 178.3946 -0.3304 1.3268 -179.9433 -177.9569 0.773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 205 210 0.10000e-02 0.10000e-05 F 35 1.00e+00 60 F IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 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. NBasis= 455 RedAO= T EigKep= 1.17D-06 NBF= 455 NBsUse= 448 1.00D-06 EigRej= 9.27D-07 NBFU= 448 Berny optimization. local minimum Step number 7 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00664 0.01296 0.01454 0.01475 0.01598 0.01638 0.01788 0.01810 0.01849 0.01855 0.01861 0.01908 0.02021 0.02024 0.02029 0.02076 0.02084 0.02086 0.02087 0.02103 0.02112 0.02118 0.02128 0.02131 0.02155 0.02177 0.02198 0.02199 0.02282 0.02689 0.07116 0.07301 0.13173 0.14673 0.15984 0.15993 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16009 0.16034 0.16202 0.21528 0.21999 0.22001 0.22576 0.22844 0.23055 0.23241 0.24159 0.24460 0.24964 0.24992 0.25001 0.25219 0.26730 0.32124 0.33842 0.34280 0.34390 0.34560 0.34734 0.35001 0.35287 0.35298 0.35313 0.35314 0.35364 0.35422 0.35436 0.35474 0.35533 0.35537 0.35571 0.36011 0.38449 0.39234 0.39471 0.40768 0.41416 0.41827 0.42543 0.43533 0.43817 0.43857 0.44240 0.44372 0.44843 0.45947 0.46397 0.47437 0.48480 0.48766 0.49398 0.00000000e+00 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 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 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 2.71019 2.74194 2.71026 2.75192 2.63682 2.66314 2.65405 2.62118 2.04589 2.59847 2.04836 2.68581 2.04936 2.04820 2.65674 2.65443 2.61779 2.04923 2.62046 2.04921 2.64452 2.05185 2.64185 2.05159 2.84057 2.63690 2.75188 2.62115 2.04593 2.66315 2.68581 2.04937 2.59843 2.04833 2.04817 2.06982 2.06513 2.06365 2.21338 1.85735 2.21245 1.90143 2.29742 2.08305 2.11165 1.88228 2.28910 2.06623 2.11621 2.10062 2.06260 2.10672 2.11382 2.13338 2.08108 2.06870 2.10902 2.09694 2.07714 2.10976 2.11063 2.06279 2.10574 2.09119 2.08516 2.10579 2.09193 2.08458 2.11527 2.08314 2.08474 2.11520 2.08279 2.08518 2.06146 2.10709 2.11447 2.29748 1.90142 2.08302 2.06624 2.11630 2.10052 1.88230 2.28907 2.11166 2.13339 2.08107 2.06869 2.06263 2.10658 2.11393 2.10900 2.07715 2.09695 1.92653 1.94189 1.94553 1.87392 1.87933 1.89403 -3.14088 0.05690 0.00002 -3.08538 -2.42263 0.71695 0.71979 -2.42382 -3.08694 -0.00108 0.05396 3.13982 -3.12315 0.00108 -0.02973 3.09450 3.10946 -0.01570 0.02884 -3.09632 0.00887 3.14057 -3.11077 0.02094 -0.00172 3.12054 3.12010 -0.04083 -0.00885 3.14134 3.11646 -0.01653 0.01171 3.13946 -3.11995 0.00780 -0.01230 -3.14021 3.12075 -0.00715 3.13463 0.04372 -0.00500 -3.09592 3.13555 0.03943 -0.00800 -3.10412 0.01516 -3.11819 3.10625 -0.02711 0.01120 -3.12537 3.10751 -0.02906 -0.01192 3.11025 3.12143 -0.03958 -0.00123 -3.12332 3.13534 0.01325 -1.41260 0.66601 2.78283 1.70898 -2.49560 -0.37878 3.10944 -0.01598 0.02833 -3.09709 0.00177 -3.12284 3.09558 -0.02903 -0.00881 3.14130 3.11677 -0.01631 -3.11165 0.02033 0.00847 3.14045 -0.01203 -3.14016 3.12110 -0.00702 0.01163 3.13960 -3.12031 0.00767 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00006 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00002 0.00004 -0.00001 0.00005 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00010 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00001 0.00009 -0.00010 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00006 0.00013 0.00001 0.00011 0.00019 0.00002 0.00011 -0.00011 -0.00005 -0.00004 0.00002 -0.00011 -0.00017 -0.00001 -0.00007 0.00011 0.00009 -0.00002 -0.00004 0.00002 -0.00003 0.00009 0.00004 0.00014 0.00013 0.00007 0.00007 0.00004 0.00000 0.00006 0.00001 0.00000 -0.00004 0.00005 0.00001 -0.00003 0.00001 0.00001 0.00005 0.00000 -0.00003 -0.00008 -0.00011 0.00002 0.00000 0.00009 0.00008 0.00001 0.00002 0.00003 0.00005 -0.00004 0.00000 -0.00002 0.00001 0.00005 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00007 -0.00003 -0.00057 -0.00055 -0.00056 -0.00061 -0.00059 -0.00060 0.00003 0.00003 -0.00004 -0.00004 -0.00006 -0.00005 0.00000 0.00000 0.00005 0.00001 0.00005 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00004 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00008 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00008 -0.00008 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00008 -0.00006 0.00016 0.00002 0.00018 0.00027 0.00008 0.00017 -0.00013 -0.00004 -0.00004 0.00004 -0.00014 -0.00023 -0.00002 -0.00010 0.00014 0.00012 -0.00002 -0.00004 0.00002 -0.00007 0.00014 0.00004 0.00019 0.00016 0.00009 0.00006 0.00004 0.00000 0.00006 0.00002 0.00000 -0.00006 0.00009 0.00003 -0.00004 0.00002 0.00001 0.00007 0.00002 -0.00003 -0.00006 -0.00011 0.00003 0.00000 0.00011 0.00009 -0.00003 0.00002 0.00002 0.00007 -0.00008 0.00000 -0.00005 0.00002 0.00006 0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00009 -0.00005 -0.00054 -0.00052 -0.00052 -0.00057 -0.00055 -0.00056 0.00004 0.00005 -0.00004 -0.00004 -0.00010 -0.00007 -0.00003 0.00000 0.00005 0.00001 0.00005 0.00001 0.00007 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00003 0.00005 -0.00003 -0.00006 0.00004 0.00002 2.71021 2.74197 2.71025 2.75195 2.63683 2.66316 2.65404 2.62118 2.04588 2.59848 2.04836 2.68580 2.04936 2.04820 2.65674 2.65444 2.61780 2.04922 2.62046 2.04920 2.64451 2.05185 2.64185 2.05159 2.84058 2.63689 2.75191 2.62115 2.04593 2.66316 2.68581 2.04937 2.59845 2.04834 2.04817 2.06982 2.06513 2.06365 2.21341 1.85736 2.21242 1.90142 2.29742 2.08307 2.11162 1.88228 2.28912 2.06623 2.11621 2.10062 2.06261 2.10680 2.11373 2.13337 2.08107 2.06872 2.10903 2.09690 2.07717 2.10974 2.11065 2.06280 2.10573 2.09118 2.08517 2.10578 2.09193 2.08459 2.11527 2.08315 2.08474 2.11520 2.08281 2.08517 2.06147 2.10710 2.11444 2.29745 1.90142 2.08306 2.06624 2.11629 2.10055 1.88230 2.28911 2.11162 2.13338 2.08107 2.06871 2.06263 2.10666 2.11385 2.10902 2.07717 2.09691 1.92653 1.94189 1.94552 1.87393 1.87933 1.89403 -3.14080 0.05684 0.00018 -3.08536 -2.42246 0.71721 0.71987 -2.42365 -3.08706 -0.00112 0.05392 3.13986 -3.12329 0.00085 -0.02974 3.09439 3.10959 -0.01559 0.02882 -3.09636 0.00889 3.14050 -3.11063 0.02098 -0.00152 3.12070 3.12019 -0.04077 -0.00881 3.14134 3.11653 -0.01651 0.01171 3.13940 -3.11986 0.00783 -0.01234 -3.14018 3.12076 -0.00709 3.13465 0.04369 -0.00507 -3.09603 3.13558 0.03943 -0.00789 -3.10403 0.01514 -3.11818 3.10627 -0.02704 0.01112 -3.12537 3.10746 -0.02903 -0.01186 3.11028 3.12145 -0.03960 -0.00124 -3.12329 3.13525 0.01319 -1.41314 0.66549 2.78230 1.70840 -2.49615 -0.37934 3.10949 -0.01593 0.02829 -3.09713 0.00167 -3.12291 3.09555 -0.02903 -0.00876 3.14132 3.11682 -0.01630 -3.11157 0.02033 0.00851 3.14042 -0.01204 -3.14014 3.12113 -0.00697 0.01159 3.13954 -3.12027 0.00768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001012 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.762817e-08 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 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 2 11 21 3 4 5 23 6 7 8 9 8 10 35 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 1.4342 1.451 1.4342 1.4563 1.3953 1.4093 1.4045 1.3871 1.0826 1.3751 1.0839 1.4213 1.0845 1.0839 1.4059 1.4047 1.3853 1.0844 1.3867 1.0844 1.3994 1.0858 1.398 1.0857 1.5032 1.3954 1.4562 1.3871 1.0827 1.4093 1.4213 1.0845 1.375 1.0839 1.0838 1.0953 1.0928 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 35 35 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 126.8173 106.4184 126.7642 108.9441 131.6324 119.3501 120.9886 107.8465 131.1556 118.3864 121.25 120.3568 118.1785 120.7062 121.1129 122.2334 119.2369 118.5279 120.838 120.1458 119.0115 120.8806 120.9303 118.1889 120.65 119.8163 119.4706 120.6528 119.8589 119.4375 121.1963 119.3552 119.4469 121.1922 119.3353 119.4719 118.1127 120.7276 121.1501 131.6362 108.9432 119.3484 118.3871 121.2552 120.3512 107.8476 131.1541 120.9894 122.2341 119.2367 118.5274 118.18 120.6982 121.1194 120.8368 119.012 120.1466 110.3818 111.2619 111.4708 107.3676 107.6779 108.5198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 35 6 35 5 35 5 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 -179.9591 3.2602 0.0012 -176.7795 -138.8067 41.078 41.2408 -138.8744 -176.8686 -0.0618 3.0917 179.8985 -178.9432 0.0617 -1.7033 177.3015 178.1587 -0.8997 1.6524 -177.4061 0.508 179.9414 -178.2339 1.1996 -0.0985 178.7936 178.7684 -2.3395 -0.5071 179.9854 178.5601 -0.9474 0.6708 179.8777 -178.7602 0.4467 -0.7048 -179.9205 178.806 -0.4097 179.6011 2.5048 -0.2867 -177.383 179.6537 2.2593 -0.4585 -177.853 0.8688 -178.6594 177.975 -1.5532 0.6419 -179.0703 178.0472 -1.6649 -0.6831 178.2044 178.8447 -2.2678 -0.0702 -178.9528 179.6415 0.759 -80.9362 38.1593 159.4443 97.9172 -142.9873 -21.7022 178.158 -0.9156 1.6233 -177.4503 0.1013 -178.9256 177.3637 -1.6631 -0.5048 179.9834 178.5775 -0.9343 -178.2843 1.1647 0.4854 179.9344 -0.6893 -179.9177 178.8259 -0.4025 0.6661 179.8858 -178.7804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0214346503 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 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4.821686 6.653718 6.789426 6.929048 2.160676 1.084403 3.398543 2.138461 0.000000 3.755874 4.496542 5.862102 4.525999 6.952795 5.842320 3.804592 6.928580 7.947823 6.215967 2.425306 2.776158 1.386686 2.399277 3.859992 0.000000 2.707818 2.923742 4.243574 2.836761 5.162673 4.050104 2.342432 5.066553 6.164947 4.499736 2.160022 3.399127 1.084394 3.859990 4.303501 2.139365 0.000000 4.277904 5.264454 6.561081 5.472316 7.757794 6.833066 4.802007 7.858953 8.710984 7.263136 2.826932 2.426030 2.425975 1.399418 3.401753 1.398007 3.401262 0.000000 4.621787 5.840820 6.893279 6.374172 8.194563 7.730094 5.928894 8.544904 9.021818 8.315685 3.403886 2.138374 3.861670 1.085793 2.451192 3.385864 4.945742 2.152050 0.000000 4.622312 5.175845 6.561045 4.991528 7.542577 6.203568 4.166259 7.374698 8.561305 6.429533 3.403634 3.861755 2.139313 3.386195 4.945645 1.085656 2.451677 2.150937 4.287362 0.000000 1.434206 2.297074 2.312314 3.674105 3.702273 4.620706 4.232126 4.639930 4.248430 5.649264 2.579402 3.142888 3.747895 4.494739 2.924220 4.933341 3.984920 5.262877 5.175465 5.841962 0.000000 2.581343 3.674184 3.622588 5.030461 4.960938 6.015297 5.490819 5.993672 5.348454 7.039133 3.232495 3.298654 4.453030 4.523136 2.838394 5.414702 4.874928 5.468957 4.991409 6.376029 1.395385 0.000000 2.352355 2.312314 1.404462 3.622541 2.561974 4.151041 4.475929 3.747957 2.889860 5.234580 3.762058 4.493419 4.768175 5.860720 4.243490 6.072902 4.741948 6.560292 6.560470 6.894216 1.456234 2.461620 0.000000 3.781398 4.620758 4.151061 6.015275 5.302175 6.810457 6.621498 6.516811 5.414434 7.878568 4.601169 4.642981 5.802400 5.839392 4.051807 6.788901 6.138065 6.829410 6.203540 7.732065 2.389845 1.387051 2.769213 0.000000 2.913731 4.232343 4.476085 5.490969 5.861907 6.621667 5.760873 6.784089 6.341149 7.588301 3.052663 2.772297 4.221757 3.801011 2.344626 4.947712 4.825269 4.797634 4.166228 5.931242 2.164935 1.082661 3.456668 2.147949 0.000000 3.685886 3.702277 2.561962 4.960899 3.259629 5.302160 5.861758 4.609816 3.098629 6.378532 5.028178 5.586034 6.086368 6.951038 5.163121 7.356031 6.076234 7.756243 7.542178 8.195751 2.493992 2.865975 1.409278 2.431921 3.948005 0.000000 4.219054 4.639963 3.747958 5.993641 4.609812 6.516798 6.783929 5.939274 4.467644 7.600828 5.347763 5.629485 6.503503 6.926205 5.067753 7.647074 6.656102 7.856200 7.374563 8.546555 2.808667 2.459046 2.388933 1.421271 3.436836 1.375030 0.000000 4.524550 4.248296 2.889695 5.348284 3.098467 5.414276 6.340893 4.467503 2.585012 6.448442 5.929418 6.571291 6.913088 7.946239 6.165090 8.229326 6.790502 8.709797 8.560768 9.022760 3.480154 3.949835 2.172709 3.422032 5.031742 1.083932 2.146206 0.000000 4.698049 5.649337 5.234615 7.039131 6.378563 7.878591 7.588146 7.600863 6.448612 8.941620 5.325334 5.156752 6.513798 6.212591 4.501815 7.366925 6.932512 7.258602 6.429657 8.317992 3.373876 2.137613 3.853220 1.084478 2.463876 3.397357 2.160631 4.297710 0.000000 5.780825 6.743413 8.059149 6.851393 9.237069 8.181146 6.083888 9.276079 10.202934 8.511608 4.329885 3.802333 3.806213 2.523397 4.661266 2.527449 4.665741 1.503165 2.723762 2.731151 6.733266 6.829133 8.053940 8.155891 6.054940 9.226426 9.256743 10.195181 8.479619 0.000000 6.232467 7.303274 8.549898 7.539942 9.784507 8.890650 6.843044 9.919941 10.710661 9.282520 4.809388 4.235330 4.328733 2.978325 5.037137 3.102359 5.160276 2.146161 3.046560 3.253088 7.039662 6.958020 8.413486 8.223048 6.088917 9.503011 9.406337 10.506847 8.432799 1.095303 0.000000 6.267058 7.244811 8.538859 7.359112 9.719719 8.678864 6.592357 9.767957 10.674753 9.000565 4.840279 4.075425 4.529827 2.719058 4.768206 3.360468 5.458720 2.155260 2.542043 3.669487 7.171835 7.216505 8.501261 8.515445 6.419763 9.647311 9.638896 10.623605 8.797619 1.092822 1.763105 0.000000 6.271144 7.065269 8.448598 6.972513 9.533506 8.234917 6.098596 9.425829 10.542779 8.437070 4.843958 4.568209 4.040148 3.409209 5.507950 2.664758 4.719090 2.157249 3.742740 2.439372 7.356951 7.598531 8.599387 8.953282 6.898065 9.839740 9.981825 10.763053 9.346828 1.092037 1.765975 1.773395 0.000000 5.302548 5.673514 4.674692 7.003587 5.362155 7.431779 7.829473 6.726965 5.033188 8.510714 6.419453 6.643058 7.573714 7.913035 6.024657 8.701797 7.715400 8.876822 8.298829 9.599404 3.891639 3.423125 3.381083 2.165396 4.307302 2.135966 1.083846 2.479582 2.464867 10.251976 10.356663 10.616574 11.004071 0.000000 5.302500 3.891618 3.381088 3.423140 2.135986 2.165400 4.307353 1.083859 2.479496 2.464870 6.420196 7.574576 6.643825 8.702053 7.712896 7.915541 6.023331 8.879882 9.597651 8.298899 5.673496 7.003629 4.674708 7.431804 7.829643 5.362177 6.726976 5.033070 8.510762 10.273830 10.939853 10.761849 10.373839 7.421353 0.000000 0.5443884 0.2504404 0.1762883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 447 450 450 450 451 MxSgAt= 35 MxSgA2= 35. 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. NBasis= 455 RedAO= T EigKep= 1.04D-06 NBF= 455 NBsUse= 448 1.00D-06 EigRej= 9.81D-07 NBFU= 448 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 447 450 450 450 450 MxSgAt= 35 MxSgA2= 35. 1 1 Singlet-?Sym 1.7736 699.05 0.0059 0.000 67 68 0.69810 -770.523579635 2 Singlet-?Sym 2.7366 453.05 0.7457 0.000 66 68 0.69592 3 Singlet-?Sym 2.9972 413.67 0.3710 0.000 65 68 0.69059 4 Singlet-?Sym 3.1787 390.05 0.0088 0.000 64 68 0.70008 5 Singlet-?Sym 3.9478 314.06 0.0929 0.000 63 68 0.68886 6 Singlet-?Sym 4.7321 262.01 0.0837 0.000 59 68 -0.11850 61 68 0.36554 62 68 0.56776 7 Singlet-?Sym 4.8493 255.67 0.0004 0.000 60 68 0.68270 8 Singlet-?Sym 4.9816 248.89 0.9244 0.000 65 68 0.10270 65 69 0.10486 67 69 0.67235 9 Singlet-?Sym 5.0870 243.73 0.0009 0.000 59 68 -0.23495 61 68 0.51328 62 68 -0.38384 10 Singlet-?Sym 5.4882 225.91 0.0274 0.000 57 68 -0.23735 59 68 0.58961 61 68 0.20710 61 70 0.10256 11 Singlet-?Sym 5.5514 223.34 0.0005 0.000 54 68 0.16530 58 68 0.64890 12 Singlet-?Sym 5.6288 220.27 0.0585 0.000 62 68 0.10185 62 69 0.14820 63 68 0.12825 65 76 -0.13940 66 69 0.33410 67 71 -0.23294 67 72 0.47556 13 Singlet-?Sym 5.6871 218.01 0.0100 0.000 64 70 -0.40919 66 71 0.48737 66 72 0.18203 14 Singlet-?Sym 5.7108 217.10 0.0293 0.000 65 69 0.53176 67 69 -0.13803 67 70 -0.36524 15 Singlet-?Sym 5.7554 215.42 0.0123 0.000 53 68 -0.12549 55 68 0.25094 57 68 0.55195 59 68 0.17879 61 68 0.15928 Minotr: Closed shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926066 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=3.92D-03 Max=2.49D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.62D-03 Max=8.90D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.21D-03 Max=8.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.54D-04 Max=1.88D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.36D-04 Max=1.13D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.50D-05 Max=5.83D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.91D-05 Max=3.52D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.34D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-05 Max=6.39D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.46D-06 Max=2.18D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.12D-06 Max=9.96D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.69D-07 Max=3.02D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.16D-07 Max=2.71D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.91D-07 Max=9.26D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.49D-08 Max=4.81D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.02D-08 Max=1.14D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.18D-08 Max=6.75D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.73D-09 Max=4.36D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.91D-09 Max=2.82D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=8.19D-10 Max=5.13D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.61D-10 Max=1.81D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.98D-10 Max=7.74D-09 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.86D-11 Max=1.91D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 0 RMS=2.75D-11 Max=7.30D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 23 iterations. End of Minotr F.D. properties file 721 does not exist. 1.93842173e-02 3.14238205e-02 -2.22249519e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 6 6 6 6 6 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 6 1 1 6 1 1 1 1 1 -0.000066419 0.000084963 -0.011606134 -0.004282389 0.003628054 0.028345228 0.002623559 0.053558658 -0.005238577 0.000833239 -0.000665508 -0.003127152 -0.001830197 -0.035960220 -0.013341365 -0.000015481 0.007878375 0.018609297 0.000652839 0.000912229 -0.001222687 0.001685154 0.025480355 -0.025204203 0.000190534 -0.000667104 0.000822299 -0.000140543 0.000462828 -0.000224177 0.000285747 -0.000254491 0.017786730 0.003222209 -0.010553205 -0.004236187 -0.003352549 0.010765310 -0.004467561 0.004888240 -0.005490583 0.003790953 0.000464460 0.000186108 0.000337777 -0.004842311 0.005568374 0.004097193 -0.000482468 -0.000180443 0.000346819 -0.000361077 -0.000605931 -0.005852221 0.000412493 -0.000050688 0.000137805 -0.000468856 0.000027850 0.000077845 0.004082899 -0.003890087 0.028349780 -0.000839577 0.000696390 -0.003106905 -0.002584692 -0.053514319 -0.005712417 -0.000120518 -0.008023609 0.018537007 -0.000632589 -0.000908137 -0.001240548 0.001906547 0.036054341 -0.013039788 -0.001490008 -0.025271866 -0.025403404 -0.000198211 0.000654147 0.000819634 0.000144801 -0.000461465 -0.000229150 0.001245425 0.002001832 0.001020905 -0.001167417 -0.001380749 -0.000094743 0.000925603 -0.000925605 -0.000348387 -0.000686016 0.000851598 -0.000449790 -0.000151240 -0.001152361 0.000528835 0.000148808 0.001144959 0.000537286 0.053558658 0.011862114 (Enter /mnt/data/applications/G09/g09/l716.exe) 1 Singlet-?Sym 1.2240 1012.97 0.0006 0.000 67 68 0.70059 -770.533754628 2 Singlet-?Sym 2.6789 462.82 0.7235 0.000 66 68 -0.69490 3 Singlet-?Sym 2.9301 423.14 0.3336 0.000 64 68 0.17068 65 68 0.66665 67 69 0.11185 4 Singlet-?Sym 3.0191 410.67 0.0051 0.000 64 68 0.67794 65 68 -0.17748 5 Singlet-?Sym 3.8207 324.51 0.0795 0.000 63 68 0.68890 6 Singlet-?Sym 4.5761 270.94 0.0769 0.000 59 68 0.17435 61 68 0.40005 62 68 0.52050 7 Singlet-?Sym 4.6624 265.92 0.9834 0.000 65 68 0.10927 67 69 -0.67163 8 Singlet-?Sym 4.7329 261.96 0.0350 0.000 52 68 0.11191 58 68 0.11428 60 68 -0.66758 9 Singlet-?Sym 4.8752 254.32 0.0036 0.000 59 68 0.33838 61 68 0.41760 62 68 -0.41099 67 72 -0.11337 10 Singlet-?Sym 5.2219 237.43 0.0496 0.000 49 68 -0.11537 55 68 0.10286 57 68 -0.32215 59 68 -0.49775 61 68 0.28350 11 Singlet-?Sym 5.5084 225.08 0.0007 0.000 54 68 0.23426 58 68 0.63068 12 Singlet-?Sym 5.5188 224.66 0.0886 0.000 53 68 -0.10780 57 68 0.38113 59 68 -0.14454 62 68 0.13791 62 69 -0.10270 66 69 0.19413 67 71 0.14388 67 72 -0.41938 13 Singlet-?Sym 5.5498 223.40 0.0945 0.000 53 68 -0.10960 55 68 -0.18188 57 68 0.37421 59 68 -0.20891 61 68 0.21503 62 68 -0.10220 66 69 -0.18239 67 71 -0.11066 67 72 0.34126 14 Singlet-?Sym 5.6053 221.19 0.0246 0.000 64 69 -0.12866 65 69 -0.29775 67 69 0.11752 67 70 -0.57022 67 79 -0.11609 15 Singlet-?Sym 5.6965 217.65 0.0003 0.000 64 70 -0.39721 65 70 0.19830 66 71 0.49478 66 72 0.10599 Minotr: Closed shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926066 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-03 Max=2.29D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-03 Max=1.00D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.19D-03 Max=7.38D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.39D-04 Max=1.90D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.30D-04 Max=1.15D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.62D-05 Max=6.26D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.08D-05 Max=4.02D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.39D-05 Max=9.14D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.20D-05 Max=8.84D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.51D-06 Max=1.77D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.22D-06 Max=8.75D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.70D-07 Max=2.30D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.23D-07 Max=2.06D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.46D-07 Max=7.61D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.12D-08 Max=3.67D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.83D-08 Max=2.57D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.00D-08 Max=1.86D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.01D-08 Max=4.59D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.95D-09 Max=2.24D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.06D-09 Max=3.60D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=5.57D-10 Max=2.41D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.44D-10 Max=9.26D-09 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=6.71D-11 Max=2.74D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.73D-11 Max=1.07D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 0 RMS=1.71D-11 Max=4.63D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations. End of Minotr F.D. properties file 721 does not exist. 1 Singlet-?Sym 1.1491 1078.94 0.0004 0.000 67 68 0.70102 -770.534597458 2 Singlet-?Sym 2.6425 469.19 0.6980 0.000 66 68 0.69486 3 Singlet-?Sym 2.9066 426.57 0.3288 0.000 64 68 -0.31823 65 68 0.60969 67 69 0.11573 4 Singlet-?Sym 2.9841 415.48 0.0049 0.000 64 68 -0.61957 65 68 -0.32784 5 Singlet-?Sym 3.8142 325.06 0.0751 0.000 63 68 0.68849 6 Singlet-?Sym 4.5200 274.30 0.0801 0.000 59 68 -0.18263 61 68 0.44409 62 68 0.48390 7 Singlet-?Sym 4.6248 268.09 1.0104 0.000 67 69 -0.67286 8 Singlet-?Sym 4.6920 264.24 0.0316 0.000 52 68 0.11912 58 68 0.14755 60 68 -0.66096 9 Singlet-?Sym 4.8004 258.28 0.0109 0.000 59 68 -0.30700 61 68 0.39614 62 68 -0.45300 67 72 -0.11759 10 Singlet-?Sym 5.2258 237.25 0.0503 0.000 49 68 -0.10750 55 68 0.12508 57 68 -0.30470 59 68 0.50774 61 68 0.27336 62 68 -0.10096 11 Singlet-?Sym 5.4986 225.48 0.0008 0.000 54 68 0.25533 58 68 0.61911 60 68 0.10266 12 Singlet-?Sym 5.5055 225.20 0.1504 0.000 57 68 0.24301 62 68 0.16646 62 69 -0.11877 66 69 -0.24510 67 71 -0.16395 67 72 -0.50746 13 Singlet-?Sym 5.5445 223.62 0.0402 0.000 53 68 -0.16001 55 68 -0.22034 57 68 0.46858 59 68 0.25608 61 68 0.20685 66 69 0.11190 67 72 0.18941 14 Singlet-?Sym 5.6120 220.93 0.0206 0.000 64 69 0.19634 65 69 -0.26632 67 69 0.11325 67 70 -0.56719 67 79 0.11968 15 Singlet-?Sym 5.6837 218.14 0.0004 0.000 64 70 0.33955 65 70 0.27969 66 71 0.49767 66 72 -0.10380 Minotr: Closed shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926066 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=3.62D-03 Max=2.20D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.62D-03 Max=9.94D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.18D-03 Max=7.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.32D-04 Max=1.93D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.28D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.58D-05 Max=6.34D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.14D-05 Max=4.33D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.39D-05 Max=8.83D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-05 Max=9.36D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.48D-06 Max=1.61D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.26D-06 Max=9.99D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.78D-07 Max=2.80D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.61D-07 Max=1.90D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.81D-07 Max=1.30D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.03D-07 Max=7.39D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.75D-08 Max=4.02D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.43D-08 Max=1.66D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.13D-08 Max=5.47D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.02D-09 Max=1.98D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.12D-09 Max=3.45D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=6.00D-10 Max=2.61D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.53D-10 Max=9.31D-09 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=7.39D-11 Max=2.88D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.00D-11 Max=1.16D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 0 RMS=1.83D-11 Max=4.87D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations. End of Minotr F.D. properties file 721 does not exist. 1 Singlet-?Sym 1.1327 1094.62 0.0004 0.000 67 68 0.70123 -770.534660505 2 Singlet-?Sym 2.6202 473.18 0.6735 0.000 66 68 0.69471 3 Singlet-?Sym 2.8952 428.25 0.3241 0.000 64 68 -0.40417 65 68 0.55736 67 69 0.11365 4 Singlet-?Sym 2.9690 417.60 0.0119 0.000 64 68 -0.56317 65 68 -0.41660 5 Singlet-?Sym 3.8022 326.08 0.0685 0.000 63 68 0.68872 6 Singlet-?Sym 4.5046 275.24 0.0893 0.000 59 68 -0.19497 61 68 0.43953 62 68 0.48414 7 Singlet-?Sym 4.6278 267.91 0.9904 0.000 60 68 -0.13448 67 69 -0.66616 8 Singlet-?Sym 4.6733 265.31 0.0584 0.000 52 68 0.11809 58 68 0.16247 60 68 -0.64985 67 69 0.13521 9 Singlet-?Sym 4.7725 259.79 0.0162 0.000 59 68 -0.31744 61 68 0.38781 62 68 -0.45430 67 72 -0.11110 10 Singlet-?Sym 5.2257 237.26 0.0509 0.000 49 68 -0.10081 55 68 0.14291 57 68 -0.29920 59 68 0.49696 61 68 0.28954 62 68 -0.10146 67 72 -0.10533 11 Singlet-?Sym 5.4935 225.69 0.0006 0.000 54 68 0.27242 58 68 0.60935 60 68 0.11506 12 Singlet-?Sym 5.5052 225.21 0.1398 0.000 57 68 0.28523 62 68 0.15895 62 69 -0.11533 66 69 -0.23116 67 71 -0.16136 67 72 -0.48773 13 Singlet-?Sym 5.5410 223.76 0.0603 0.000 53 68 -0.16672 55 68 -0.22772 57 68 0.43116 59 68 0.25118 61 68 0.20884 66 69 0.13169 67 72 0.23714 14 Singlet-?Sym 5.6331 220.10 0.0207 0.000 64 69 0.26300 65 69 -0.21690 67 69 0.10919 67 70 -0.56148 67 79 0.11996 15 Singlet-?Sym 5.6644 218.88 0.0003 0.000 64 70 0.26131 65 70 0.35678 66 71 0.49603 66 72 -0.10992 Minotr: Closed shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926066 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=3.61D-03 Max=2.22D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.63D-03 Max=9.90D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.18D-03 Max=7.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.30D-04 Max=1.92D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.28D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.55D-05 Max=6.40D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.15D-05 Max=4.44D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.39D-05 Max=8.80D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-05 Max=9.49D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.47D-06 Max=1.59D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.28D-06 Max=1.03D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.97D-07 Max=2.89D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.88D-07 Max=2.17D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.10D-07 Max=1.82D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.18D-07 Max=8.48D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.24D-08 Max=3.58D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.56D-08 Max=1.88D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.14D-08 Max=5.66D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.07D-09 Max=2.11D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.14D-09 Max=3.72D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=6.14D-10 Max=2.66D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.60D-10 Max=9.23D-09 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=7.75D-11 Max=3.08D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.18D-11 Max=1.27D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 0 RMS=1.76D-11 Max=5.38D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations. End of Minotr F.D. properties file 721 does not exist. 1 Singlet-?Sym 1.1344 1092.98 0.0004 0.000 67 68 0.70129 -770.534675966 2 Singlet-?Sym 2.6223 472.81 0.6725 0.000 66 68 0.69470 3 Singlet-?Sym 2.8983 427.79 0.3260 0.000 64 68 -0.43126 65 68 -0.53656 67 69 0.11446 4 Singlet-?Sym 2.9692 417.57 0.0102 0.000 64 68 -0.54221 65 68 0.44373 5 Singlet-?Sym 3.8042 325.92 0.0691 0.000 63 68 0.68863 6 Singlet-?Sym 4.5072 275.08 0.0884 0.000 59 68 -0.19509 61 68 0.44118 62 68 0.48234 7 Singlet-?Sym 4.6296 267.81 0.9899 0.000 60 68 -0.13726 67 69 -0.66549 8 Singlet-?Sym 4.6719 265.38 0.0600 0.000 52 68 0.11799 58 68 0.16377 60 68 -0.64893 67 69 0.13809 9 Singlet-?Sym 4.7736 259.73 0.0163 0.000 59 68 -0.31598 61 68 0.38705 62 68 -0.45577 67 72 -0.11228 10 Singlet-?Sym 5.2274 237.18 0.0502 0.000 49 68 -0.10163 55 68 0.14502 57 68 -0.30317 59 68 0.49590 61 68 0.28669 62 68 -0.10243 67 72 -0.10351 11 Singlet-?Sym 5.4937 225.68 0.0007 0.000 54 68 0.27259 58 68 0.60899 60 68 0.11628 12 Singlet-?Sym 5.5078 225.11 0.1418 0.000 57 68 0.28137 62 68 0.15939 62 69 -0.11563 66 69 -0.23202 67 71 -0.15822 67 72 -0.49013 13 Singlet-?Sym 5.5422 223.71 0.0574 0.000 53 68 -0.16844 55 68 -0.22813 57 68 0.42989 59 68 0.25401 61 68 0.21061 66 69 0.13086 67 72 0.23490 14 Singlet-?Sym 5.6372 219.94 0.0210 0.000 64 69 0.26946 65 69 0.20898 67 69 0.10913 67 70 -0.56118 67 79 0.12050 15 Singlet-?Sym 5.6641 218.90 0.0003 0.000 64 70 0.24916 65 70 -0.36401 66 71 0.49735 66 72 -0.10642 Minotr: Closed shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926066 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=3.60D-03 Max=2.21D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.62D-03 Max=9.91D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.17D-03 Max=7.15D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.29D-04 Max=1.92D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.27D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.53D-05 Max=6.41D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.14D-05 Max=4.44D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.39D-05 Max=8.84D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-05 Max=9.51D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.46D-06 Max=1.60D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.28D-06 Max=1.05D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.95D-07 Max=2.90D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.87D-07 Max=2.13D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.07D-07 Max=1.82D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.18D-07 Max=8.56D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.17D-08 Max=3.53D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.50D-08 Max=1.82D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.13D-08 Max=5.72D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.99D-09 Max=2.21D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.13D-09 Max=3.76D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=6.10D-10 Max=2.61D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.59D-10 Max=9.08D-09 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=7.73D-11 Max=3.07D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.15D-11 Max=1.24D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 0 RMS=1.86D-11 Max=5.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations. End of Minotr F.D. properties file 721 does not exist. 1 Singlet-?Sym 1.1368 1090.68 0.0004 0.000 67 68 0.70130 -770.534678453 2 Singlet-?Sym 2.6214 472.98 0.6697 0.000 66 68 0.69468 3 Singlet-?Sym 2.8976 427.88 0.3258 0.000 64 68 -0.42419 65 68 -0.54228 67 69 0.11415 4 Singlet-?Sym 2.9700 417.46 0.0111 0.000 64 68 -0.54785 65 68 0.43667 5 Singlet-?Sym 3.8049 325.85 0.0683 0.000 63 68 0.68861 6 Singlet-?Sym 4.5090 274.97 0.0904 0.000 59 68 -0.19637 61 68 0.43605 62 68 0.48632 7 Singlet-?Sym 4.6318 267.68 0.9878 0.000 60 68 -0.13978 67 69 -0.66500 8 Singlet-?Sym 4.6735 265.29 0.0619 0.000 52 68 0.11742 58 68 0.16514 60 68 -0.64802 67 69 0.14075 9 Singlet-?Sym 4.7749 259.66 0.0162 0.000 59 68 -0.32111 61 68 0.38796 62 68 -0.45166 67 72 -0.11120 10 Singlet-?Sym 5.2275 237.18 0.0502 0.000 49 68 -0.10193 55 68 0.14633 57 68 -0.30510 59 68 0.49212 61 68 0.29054 62 68 -0.10264 67 72 -0.10320 11 Singlet-?Sym 5.4935 225.69 0.0007 0.000 54 68 0.27309 58 68 0.60848 60 68 0.11736 12 Singlet-?Sym 5.5087 225.07 0.1362 0.000 57 68 0.29516 62 68 0.15677 62 69 -0.11430 66 69 -0.22710 67 71 -0.15664 67 72 -0.48184 13 Singlet-?Sym 5.5421 223.71 0.0637 0.000 53 68 -0.16514 55 68 -0.22623 57 68 0.41850 59 68 0.25115 61 68 0.21278 66 69 0.13839 67 72 0.25122 14 Singlet-?Sym 5.6400 219.83 0.0212 0.000 64 69 0.27058 65 69 0.21185 67 69 0.10866 67 70 -0.55974 67 79 0.12034 15 Singlet-?Sym 5.6628 218.95 0.0003 0.000 64 70 0.25089 65 70 -0.36319 66 71 0.49720 66 72 -0.10741 Minotr: Closed shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926066 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=3.60D-03 Max=2.21D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.62D-03 Max=9.90D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.17D-03 Max=7.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.30D-04 Max=1.92D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.27D-04 Max=1.21D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.53D-05 Max=6.40D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.14D-05 Max=4.44D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.39D-05 Max=8.85D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.20D-05 Max=9.49D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.45D-06 Max=1.59D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.28D-06 Max=1.05D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.93D-07 Max=2.89D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.85D-07 Max=2.08D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.06D-07 Max=1.78D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.17D-07 Max=8.54D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.14D-08 Max=3.58D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.49D-08 Max=1.81D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.13D-08 Max=5.68D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.99D-09 Max=2.19D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.13D-09 Max=3.75D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=6.09D-10 Max=2.61D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.59D-10 Max=9.07D-09 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=7.73D-11 Max=3.07D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.16D-11 Max=1.23D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 0 RMS=1.86D-11 Max=5.32D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -770.576459455448 -770.576466995558 -0.000007540110 -770.576467220624 -0.000000225066 -770.576467263019 -0.000000042395 -770.576467275452 -0.000000012432 -770.576467275987 -0.000000000536 -770.576467276120 -0.000000000133 -770.576467276279 -0.000000000159 -770.576467276211 0.000000000068 -770.576467276141 0.000000000070 -770.576467276151 -0.000000000010 -770.576467276 11 7.633950727772e+02 -4.476354146219e+03 1.586370667515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 906485 IEndB= 906485 NGot= 5502926848 MDV= 5502491012 LenX= 5502491012 LenY= 5502283532 Requested convergence on RMS density matrix=1.00D-08 within 512 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-?Sym 1.1371 1090.33 0.0004 0.000 67 68 0.70130 -770.534678694 2 Singlet-?Sym 2.6212 473.00 0.6688 0.000 66 68 0.69467 3 Singlet-?Sym 2.8975 427.89 0.3256 0.000 64 68 -0.42403 65 68 -0.54244 67 69 0.11408 4 Singlet-?Sym 2.9701 417.45 0.0114 0.000 64 68 -0.54794 65 68 0.43653 5 Singlet-?Sym 3.8052 325.83 0.0682 0.000 63 68 0.68861 6 Singlet-?Sym 4.5097 274.93 0.0909 0.000 59 68 -0.19688 61 68 0.43466 62 68 0.48729 7 Singlet-?Sym 4.6323 267.65 0.9872 0.000 60 68 -0.14071 67 69 -0.66481 8 Singlet-?Sym 4.6738 265.27 0.0627 0.000 52 68 0.11727 58 68 0.16560 60 68 -0.64768 67 69 0.14173 9 Singlet-?Sym 4.7752 259.64 0.0162 0.000 59 68 -0.32264 61 68 0.38800 62 68 -0.45063 67 72 -0.11086 10 Singlet-?Sym 5.2274 237.18 0.0502 0.000 49 68 -0.10211 55 68 0.14675 57 68 -0.30602 59 68 0.49082 61 68 0.29155 62 68 -0.10276 67 72 -0.10307 11 Singlet-?Sym 5.4934 225.70 0.0007 0.000 54 68 0.27323 58 68 0.60832 60 68 0.11772 12 Singlet-?Sym 5.5090 225.06 0.1342 0.000 57 68 0.30007 62 68 0.15583 62 69 -0.11376 66 69 -0.22523 67 71 -0.15588 67 72 -0.47875 13 Singlet-?Sym 5.5420 223.72 0.0659 0.000 53 68 -0.16382 55 68 -0.22539 57 68 0.41419 59 68 0.25017 61 68 0.21350 66 69 0.14111 67 72 0.25714 14 Singlet-?Sym 5.6410 219.79 0.0212 0.000 64 69 0.27167 65 69 0.21165 67 69 0.10849 67 70 -0.55933 67 79 0.12033 15 Singlet-?Sym 5.6623 218.96 0.0003 0.000 64 70 0.24994 65 70 -0.36390 66 71 0.49723 66 72 -0.10756 Minotr: Closed shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926066 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. LinEq1: Iter= 0 NonCon= 1 RMS=3.60D-03 Max=2.21D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.63D-03 Max=9.90D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.17D-03 Max=7.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.30D-04 Max=1.92D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.27D-04 Max=1.21D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.53D-05 Max=6.40D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.14D-05 Max=4.44D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.39D-05 Max=8.86D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.20D-05 Max=9.49D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.45D-06 Max=1.59D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.27D-06 Max=1.05D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.93D-07 Max=2.90D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.86D-07 Max=2.10D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.06D-07 Max=1.79D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.17D-07 Max=8.54D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.15D-08 Max=3.56D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.49D-08 Max=1.82D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.13D-08 Max=5.68D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.99D-09 Max=2.20D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.13D-09 Max=3.74D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=6.07D-10 Max=2.60D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.59D-10 Max=9.04D-09 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=7.72D-11 Max=3.07D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.14D-11 Max=1.24D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 0 RMS=1.94D-11 Max=5.25D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations. End of Minotr F.D. properties file 721 does not exist. (Enter /mnt/data/applications/G09/g09/l716.exe) PT122331.100S 2024-07-31T18:07:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H -0.260969 -0.064498 0.415514 -0.283337 0.326294 -0.395701 0.172180 -0.213824 0.175461 0.175025 0.773620 -0.163874 -0.185465 -0.401510 0.166346 -0.575658 0.166424 0.220589 0.168396 0.168036 -0.077339 -0.274695 0.412818 -0.396871 0.172214 0.314447 -0.209576 0.175407 0.174970 -0.588030 0.198033 0.181717 0.175696 0.179047 0.179116 1.00000 -10.33217 -10.33060 -10.32863 -10.32862 -10.32829 -10.32827 -10.32527 -10.32490 -10.32152 -10.32151 -10.31471 -10.31470 -10.30891 -10.30875 -10.28526 -1.04886 -1.00173 -0.98429 -0.95372 -0.92291 -0.89886 -0.88973 -0.87829 -0.84220 -0.84034 -0.79744 -0.76399 -0.73996 -0.72485 -0.71640 -0.69937 -0.68849 -0.64682 -0.62865 -0.62117 -0.59168 -0.58674 -0.57290 -0.56451 -0.56261 -0.55242 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0.36931 0.37411 0.37599 0.38589 0.39543 0.39749 0.40805 0.42433 0.45453 0.45888 0.47006 0.48176 0.49059 0.50865 0.50988 0.58319 0.59042 0.61795 0.62370 0.63774 0.64390 0.67823 0.69010 0.69537 0.69706 0.70173 0.70553 0.70735 0.70969 0.72337 0.73033 0.73663 0.74545 0.75052 0.75251 0.76328 0.76447 0.76745 0.77065 0.77223 0.77713 0.78175 0.78641 0.78676 0.79551 0.80655 0.81077 0.81385 0.82701 0.83127 0.83698 0.83851 0.84536 0.85424 0.86682 0.86894 0.88768 0.89715 0.90519 0.91172 0.92990 0.93220 0.94805 0.95475 0.96352 0.97294 0.97761 0.99186 0.99355 0.99833 1.01037 1.02023 1.02514 1.03642 1.03922 1.05570 1.06389 1.07442 1.08655 1.10602 1.12437 1.14860 1.14952 1.15462 1.16003 1.16586 1.17757 1.18200 1.18484 1.19431 1.21038 1.21471 1.24240 1.24727 1.26072 1.27491 1.27805 1.28188 1.29456 1.29744 1.30686 1.31292 1.32372 1.32852 1.33986 1.35526 1.37729 1.39114 1.40095 1.40273 1.42262 1.42557 1.42753 1.42800 1.43265 1.44416 1.44543 1.45065 1.45248 1.47364 1.48426 1.49895 1.50159 1.54589 1.60804 1.62420 1.63360 1.64212 1.68356 1.73568 1.77478 1.78988 1.79061 1.79860 1.82714 1.84290 1.84748 1.86667 1.87350 1.88891 1.90993 1.91183 1.91282 1.91763 1.93040 1.93355 1.95660 1.96477 1.96816 1.98650 1.99898 2.00353 2.01608 2.02291 2.02889 2.03304 2.04311 2.04639 2.05486 2.07158 2.09018 2.09798 2.10358 2.10695 2.11511 2.11750 2.14998 2.16318 2.17362 2.20112 2.20600 2.20894 2.22615 2.26146 2.27760 2.29449 2.30553 2.31299 2.32407 2.34889 2.36901 2.37003 2.38020 2.39205 2.40000 2.41084 2.42849 2.42893 2.43564 2.43879 2.44277 2.46470 2.47257 2.49163 2.49796 2.50483 2.52545 2.52891 2.53749 2.54706 2.55756 2.56491 2.57069 2.58242 2.58996 2.60662 2.60945 2.61353 2.62823 2.63090 2.64482 2.65025 2.66272 2.67179 2.69217 2.70756 2.71985 2.73963 2.74896 2.75869 2.77424 2.79280 2.79936 2.80424 2.82164 2.84888 2.86030 2.89991 2.90397 2.90603 2.92997 2.93135 2.94686 2.96292 3.01965 3.04409 3.11621 3.14367 3.14495 3.22115 3.22697 3.24361 3.27640 3.29610 3.31512 3.31888 3.33214 3.35551 3.36265 3.38847 3.41759 3.43047 3.46703 3.50687 3.53515 3.54166 3.56454 3.58205 3.85439 3.87465 3.92953 4.29910 4.33624 4.33722 4.34237 4.35954 4.37578 4.39361 4.40282 4.41833 4.47137 4.49471 4.51155 4.51953 4.54505 4.58982 4.59460 4.63756 4.84285 4.94041 4.94414 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 0.092202 -0.256412 0.044612 0.071430 0.244594 -0.401844 0.175815 -0.160988 0.175889 0.171916 0.818302 -0.215213 -0.216436 -0.327676 0.166144 -0.515288 0.166205 0.247488 0.166223 0.165618 -0.267881 0.084265 0.048758 -0.404642 0.175892 0.240762 -0.159929 0.175832 0.171866 -0.589378 0.195819 0.179785 0.173745 0.181227 0.181298 1.00000 1.37055714e-02 2.98217172e-02 -2.25367385e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0393 0.0668 -0.6334 0.6381 -117.0917 -78.3928 -51.9953 -1.9738 0.1888 0.3856 -34.5984 4.1005 30.4979 -1.9738 0.1888 0.3856 -0.8866 -0.1972 32.0490 0.5639 0.4219 17.7682 1.1691 1.9624 -54.6064 -19.4136 -259.0369 -2020.7819 -4105.9437 -33.4134 -4.4768 19.8662 -2.0923 4.9434 13.6649 -493.3069 -977.6696 -1061.7932 3.2577 3.1976 -30.7892 0 -770.5764673 7.255E-9 7.435E-6 C01 [X(C20H15)] 0.0115964 0.0286273 -2.2529314 0.000006298 0.000006291 -0.000016059 -0.000018329 -0.000021863 0.000018067 0.000013190 0.000030620 -0.000004890 0.000000533 0.000001689 -0.000001266 0.000006547 0.000002240 -0.000002762 -0.000002868 0.000000667 -0.000005382 0.000000972 -0.000003227 -0.000003225 0.000001696 -0.000011605 0.000004715 -0.000002867 -0.000008510 -0.000003957 -0.000000054 -0.000001088 0.000004045 -0.000005698 0.000001286 0.000001372 -0.000004124 0.000000705 -0.000004314 0.000010469 -0.000002076 0.000005544 0.000000030 0.000000728 0.000004337 0.000001830 0.000001287 0.000000256 0.000002895 -0.000004703 -0.000000552 0.000000373 0.000003486 0.000003218 -0.000005122 0.000005134 -0.000002838 -0.000000317 -0.000000364 -0.000000376 0.000001212 0.000001817 0.000000539 0.000009009 0.000019324 0.000019210 -0.000002798 -0.000005552 -0.000000091 -0.000009861 -0.000031689 -0.000005399 0.000002690 -0.000001133 -0.000005716 -0.000001684 0.000001499 -0.000000455 -0.000007313 -0.000004372 -0.000002862 -0.000000445 0.000010851 0.000003714 0.000001489 0.000007685 -0.000004681 -0.000000260 0.000000485 0.000003055 -0.000000335 0.000003094 0.000000807 0.000004364 -0.000003038 -0.000000069 0.000001773 0.000003455 -0.000000589 -0.000002696 -0.000002366 0.000000529 0.000000648 -0.000003172 -0.000002480 -0.000001245 0.000002417 -0.000001447 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0008,-.0017,-.0745;-.0565,-1.1459,-.9374;-.0335,-.6954,-2.322;-.1822,-2.5083,-.6634;-.1004,-1.617,-3.3861;-.2463,-3.3923,-1.7304;-.2444,-2.8733,.3539;-.1989,-2.9543,-3.0817;-.0839,-1.2765,-4.415;-.3438,-4.4543,-1.5333;-.0011,-.0061,1.3765;-.7508,.9372,2.1008;.7454,-.954,2.0958;-.7541,.9236,3.486;-1.3701,1.654,1.5728;.7467,-.9484,3.4825;1.3609,-1.672,1.5652;-.0013,-.0129,4.2034;-1.3578,1.6481,4.024;1.3433,-1.6813,4.0168;.0562,1.1484,-.9294;.1799,2.5091,-.6459;.0368,.7073,-2.3171;.2461,3.4003,-1.7067;.2387,2.8673,.374;.1061,1.6361,-3.3747;.2028,2.9714,-3.061;.0924,1.3025,-4.406;.3421,4.461,-1.5022;.019,.0071,5.7063;.7215,.7655,6.0683;-.9651,.2535,6.1127;.3317,-.9563,6.1147;.2598,3.713,-3.8494;-.2544,-3.6905,-3.8752; Gaussian 09 31-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RCAM-B3LYP TD-FC 6-311+G(d,p) SP #p td=(nstates=66) cam-b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm empiricaldispersion=gd3 scf=maxcyc=512 guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0008,-.0017,-.0745;-.0565,-1.1459,-.9374;-.0335,-.6954,-2.322;-.1822,-2.5083,-.6634;-.1004,-1.617,-3.3861;-.2463,-3.3923,-1.7304;-.2444,-2.8733,.3539;-.1989,-2.9543,-3.0817;-.0839,-1.2765,-4.415;-.3438,-4.4543,-1.5333;-.0011,-.0061,1.3765;-.7508,.9372,2.1008;.7454,-.954,2.0958;-.754,.9236,3.486;-1.3701,1.654,1.5728;.7467,-.9484,3.4825;1.3609,-1.672,1.5652;-.0013,-.0129,4.2034;-1.3578,1.6481,4.024;1.3433,-1.6813,4.0168;.0562,1.1484,-.9294;.1799,2.5091,-.6459;.0368,.7073,-2.3171;.2461,3.4003,-1.7067;.2387,2.8673,.374;.1061,1.6361,-3.3747;.2028,2.9714,-3.061;.0924,1.3025,-4.406;.3421,4.461,-1.5022;.019,.0071,5.7063;.7215,.7655,6.0683;-.9651,.2535,6.1127;.3317,-.9563,6.1147;.2598,3.713,-3.8494;-.2544,-3.6905,-3.8752; nprocshared=36 mem=41GB chk=FLUOfl_cat_MeButa.chk #p td=(nstates=66) cam-b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoat 1/29=2,38=1,40=2/1 2/12=2,15=1,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,16=1,25=1,30=1,70=2203,72=132,74=-40,116=-2,124=31/1,2,8,3 4/5=1/1 5/5=2,7=512,38=6,53=132/2 8/6=1,10=2,108=66/1 9/41=66,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Fluorescence transitions Redundant internal coordinates found in file. 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 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 35 35 35 1.00e+00 60 F IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0214845890 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0.000000 1.434169 0.000000 2.352353 1.456253 0.000000 2.581235 1.395347 2.461624 0.000000 3.685870 2.493995 1.409275 2.866002 0.000000 3.781320 2.389817 2.769222 1.387067 2.431950 0.000000 2.913502 2.164828 3.456607 1.082639 3.948004 2.148004 0.000000 4.218992 2.808634 2.388928 2.459050 1.375050 1.421269 3.436856 0.000000 4.524644 3.480225 2.172800 3.949872 1.083944 3.422023 5.031747 2.146167 0.000000 4.697958 3.373843 3.853222 2.137626 3.397381 1.084474 2.463975 2.160631 4.297672 0.000000 1.450973 2.579968 3.762310 3.233470 5.028609 4.602115 3.053762 5.348463 5.929806 5.326409 0.000000 2.485116 3.748585 4.768727 4.453777 6.087071 5.803230 4.222300 6.504316 6.913825 6.514636 1.405886 0.000000 2.484668 3.143228 4.493359 3.299977 5.586220 4.644224 2.774426 5.630172 6.571345 5.158381 1.404663 2.411494 0.000000 3.755045 4.933091 6.072288 5.415041 7.355725 6.789356 4.948273 7.647210 8.228929 7.367677 2.425116 1.385276 2.776018 0.000000 2.707373 3.983215 4.740839 4.872029 6.074685 6.135076 4.821686 6.653718 6.789426 6.929048 2.160676 1.084403 3.398543 2.138461 0.000000 3.755874 4.496542 5.862102 4.525999 6.952795 5.842320 3.804592 6.928580 7.947823 6.215967 2.425306 2.776158 1.386686 2.399277 3.859992 0.000000 2.707818 2.923742 4.243574 2.836761 5.162673 4.050104 2.342432 5.066553 6.164947 4.499736 2.160022 3.399127 1.084394 3.859990 4.303501 2.139365 0.000000 4.277904 5.264454 6.561081 5.472316 7.757794 6.833066 4.802007 7.858953 8.710984 7.263136 2.826932 2.426030 2.425975 1.399418 3.401753 1.398007 3.401262 0.000000 4.621787 5.840820 6.893279 6.374172 8.194563 7.730094 5.928894 8.544904 9.021818 8.315685 3.403886 2.138374 3.861670 1.085793 2.451192 3.385864 4.945742 2.152050 0.000000 4.622312 5.175845 6.561045 4.991528 7.542577 6.203568 4.166259 7.374698 8.561305 6.429533 3.403634 3.861755 2.139313 3.386195 4.945645 1.085656 2.451677 2.150937 4.287362 0.000000 1.434206 2.297074 2.312314 3.674105 3.702273 4.620706 4.232126 4.639930 4.248430 5.649264 2.579402 3.142888 3.747895 4.494739 2.924220 4.933341 3.984920 5.262877 5.175465 5.841962 0.000000 2.581343 3.674184 3.622588 5.030461 4.960938 6.015297 5.490819 5.993672 5.348454 7.039133 3.232495 3.298654 4.453030 4.523136 2.838394 5.414702 4.874928 5.468957 4.991409 6.376029 1.395385 0.000000 2.352355 2.312314 1.404462 3.622541 2.561974 4.151041 4.475929 3.747957 2.889860 5.234580 3.762058 4.493419 4.768175 5.860720 4.243490 6.072902 4.741948 6.560292 6.560470 6.894216 1.456234 2.461620 0.000000 3.781398 4.620758 4.151061 6.015275 5.302175 6.810457 6.621498 6.516811 5.414434 7.878568 4.601169 4.642981 5.802400 5.839392 4.051807 6.788901 6.138065 6.829410 6.203540 7.732065 2.389845 1.387051 2.769213 0.000000 2.913731 4.232343 4.476085 5.490969 5.861907 6.621667 5.760873 6.784089 6.341149 7.588301 3.052663 2.772297 4.221757 3.801011 2.344626 4.947712 4.825269 4.797634 4.166228 5.931242 2.164935 1.082661 3.456668 2.147949 0.000000 3.685886 3.702277 2.561962 4.960899 3.259629 5.302160 5.861758 4.609816 3.098629 6.378532 5.028178 5.586034 6.086368 6.951038 5.163121 7.356031 6.076234 7.756243 7.542178 8.195751 2.493992 2.865975 1.409278 2.431921 3.948005 0.000000 4.219054 4.639963 3.747958 5.993641 4.609812 6.516798 6.783929 5.939274 4.467644 7.600828 5.347763 5.629485 6.503503 6.926205 5.067753 7.647074 6.656102 7.856200 7.374563 8.546555 2.808667 2.459046 2.388933 1.421271 3.436836 1.375030 0.000000 4.524550 4.248296 2.889695 5.348284 3.098467 5.414276 6.340893 4.467503 2.585012 6.448442 5.929418 6.571291 6.913088 7.946239 6.165090 8.229326 6.790502 8.709797 8.560768 9.022760 3.480154 3.949835 2.172709 3.422032 5.031742 1.083932 2.146206 0.000000 4.698049 5.649337 5.234615 7.039131 6.378563 7.878591 7.588146 7.600863 6.448612 8.941620 5.325334 5.156752 6.513798 6.212591 4.501815 7.366925 6.932512 7.258602 6.429657 8.317992 3.373876 2.137613 3.853220 1.084478 2.463876 3.397357 2.160631 4.297710 0.000000 5.780825 6.743413 8.059149 6.851393 9.237069 8.181146 6.083888 9.276079 10.202934 8.511608 4.329885 3.802333 3.806213 2.523397 4.661266 2.527449 4.665741 1.503165 2.723762 2.731151 6.733266 6.829133 8.053940 8.155891 6.054940 9.226426 9.256743 10.195181 8.479619 0.000000 6.232467 7.303274 8.549898 7.539942 9.784507 8.890650 6.843044 9.919941 10.710661 9.282520 4.809388 4.235330 4.328733 2.978325 5.037137 3.102359 5.160276 2.146161 3.046560 3.253088 7.039662 6.958020 8.413486 8.223048 6.088917 9.503011 9.406337 10.506847 8.432799 1.095303 0.000000 6.267058 7.244811 8.538859 7.359112 9.719719 8.678864 6.592357 9.767957 10.674753 9.000565 4.840279 4.075425 4.529827 2.719058 4.768206 3.360468 5.458720 2.155260 2.542043 3.669487 7.171835 7.216505 8.501261 8.515445 6.419763 9.647311 9.638896 10.623605 8.797619 1.092822 1.763105 0.000000 6.271144 7.065269 8.448598 6.972513 9.533506 8.234917 6.098596 9.425829 10.542779 8.437070 4.843958 4.568209 4.040148 3.409209 5.507950 2.664758 4.719090 2.157249 3.742740 2.439372 7.356951 7.598531 8.599387 8.953282 6.898065 9.839740 9.981825 10.763053 9.346828 1.092037 1.765975 1.773395 0.000000 5.302548 5.673514 4.674692 7.003587 5.362155 7.431779 7.829473 6.726965 5.033188 8.510714 6.419453 6.643058 7.573714 7.913035 6.024657 8.701797 7.715400 8.876822 8.298829 9.599404 3.891639 3.423125 3.381083 2.165396 4.307302 2.135966 1.083846 2.479582 2.464867 10.251976 10.356663 10.616574 11.004071 0.000000 5.302500 3.891618 3.381088 3.423140 2.135986 2.165400 4.307353 1.083859 2.479496 2.464870 6.420196 7.574576 6.643825 8.702053 7.712896 7.915541 6.023331 8.879882 9.597651 8.298899 5.673496 7.003629 4.674708 7.431804 7.829643 5.362177 6.726976 5.033070 8.510762 10.273830 10.939853 10.761849 10.373839 7.421353 0.000000 0.5443884 0.2504404 0.1762883 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. NBasis= 530 RedAO= T EigKep= 1.01D-06 NBF= 530 NBsUse= 522 1.00D-06 EigRej= 7.49D-07 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 544 545 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -770.644628841595 -770.712391708175 -0.067762866580 -770.712787728156 -0.000396019981 -770.712805389281 -0.000017661125 -770.712820834172 -0.000015444891 -770.712822471891 -0.000001637719 -770.712822593798 -0.000000121907 -770.712822612729 -0.000000018931 -770.712822615317 -0.000000002588 -770.712822615486 -0.000000000169 -770.712822615531 -0.000000000045 -770.712822615543 -0.000000000012 -770.712822615679 -0.000000000136 -770.712822616 13 7.675737884695e+02 -4.481233980297e+03 1.586935430561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1196900 IEndB= 1196900 NGot= 5502926848 MDV= 5502296167 LenX= 5502296167 LenY= 5501993117 Requested convergence on RMS density matrix=1.00D-08 within 512 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-?Sym 1.1366 1090.88 0.0003 0.000 67 68 0.70156 -770.671055027 2 Singlet-?Sym 2.7142 456.81 0.5624 0.000 66 68 0.69426 3 Singlet-?Sym 2.9492 420.40 0.1712 0.000 64 68 0.19899 65 68 0.65836 67 69 0.12593 4 Singlet-?Sym 2.9792 416.17 0.0612 0.000 64 68 0.65882 65 68 -0.21956 5 Singlet-?Sym 3.8201 324.56 0.0540 0.000 63 68 0.68724 6 Singlet-?Sym 4.5274 273.85 0.0732 0.000 59 68 0.21089 61 68 -0.44122 62 68 0.47285 7 Singlet-?Sym 4.6817 264.83 0.0452 0.000 52 68 -0.11576 58 68 0.16059 60 68 0.64128 67 69 -0.17144 8 Singlet-?Sym 4.7314 262.04 0.8736 0.000 60 68 0.16526 64 68 -0.12707 67 69 0.64763 9 Singlet-?Sym 4.7866 259.02 0.0126 0.000 59 68 -0.32095 61 68 0.37338 62 68 0.45691 67 72 -0.12966 10 Singlet-?Sym 5.2367 236.76 0.0427 0.000 55 68 0.15053 57 68 -0.29883 59 68 0.48968 61 68 0.29965 67 72 -0.10452 11 Singlet-?Sym 5.5066 225.16 0.0017 0.000 54 68 -0.27482 58 68 0.60186 60 68 -0.11700 12 Singlet-?Sym 5.5111 224.97 0.1113 0.000 57 68 -0.27460 62 68 0.17286 62 69 0.11963 66 69 -0.25050 67 71 -0.15608 67 72 0.47473 13 Singlet-?Sym 5.5487 223.45 0.0438 0.000 53 68 -0.18212 55 68 -0.23101 57 68 0.42862 59 68 0.24670 61 68 0.21387 66 69 -0.13823 67 72 0.22168 14 Singlet-?Sym 5.6105 220.99 0.0264 0.000 64 69 0.27544 65 69 0.20330 67 69 0.11920 67 70 0.56116 67 79 0.11469 15 Singlet-?Sym 5.6358 219.99 0.0005 0.000 64 70 -0.24318 65 70 0.36743 66 71 0.49868 66 72 0.10904 16 Singlet-?Sym 5.8732 211.10 0.0261 0.000 56 68 0.51900 64 69 0.31541 65 69 0.23627 67 70 -0.21753 17 Singlet-?Sym 6.0511 204.90 0.0002 0.000 54 68 0.61183 58 68 0.24070 18 Singlet-?Sym 6.0758 204.06 0.0005 0.000 55 68 -0.29504 57 68 -0.10172 64 71 0.21114 65 71 -0.28592 66 69 0.11951 66 70 0.45555 19 Singlet-?Sym 6.1449 201.77 0.0020 0.000 56 68 0.44774 64 69 -0.33896 65 69 -0.24220 67 70 0.30690 20 Singlet-?Sym 6.1675 201.03 0.0377 0.000 51 68 -0.10117 55 68 0.43461 57 68 0.22821 66 69 0.23485 66 70 0.20040 67 71 -0.24709 67 72 0.15060 21 Singlet-?Sym 6.1995 199.99 0.0110 0.000 55 68 0.18161 66 69 -0.12926 66 70 0.19991 67 71 0.49020 67 72 0.15635 67 73 0.24989 67 76 -0.11506 67 80 -0.10513 22 Singlet-?Sym 6.2601 198.06 0.2724 0.000 55 68 -0.10552 66 69 0.54240 66 70 -0.21727 67 71 0.13877 67 72 0.28611 23 Singlet-?Sym 6.4513 192.19 0.0027 0.000 67 71 -0.34440 67 73 0.50205 67 74 -0.18940 67 76 -0.14409 67 80 -0.10571 24 Singlet-?Sym 6.4939 190.92 0.0524 0.000 53 68 0.12208 55 68 0.12104 63 69 -0.19300 64 72 0.23863 65 71 -0.16343 65 72 0.13061 67 73 0.12540 67 74 -0.10891 67 76 0.46869 25 Singlet-?Sym 6.6982 185.10 0.2383 0.000 52 68 -0.11458 64 69 -0.23328 64 70 -0.15836 65 69 0.36006 65 70 0.32951 66 71 -0.35944 26 Singlet-?Sym 6.8032 182.24 0.0423 0.000 52 68 0.27132 53 68 0.35723 64 69 -0.23978 65 69 0.31756 65 70 -0.18209 66 71 0.12633 27 Singlet-?Sym 6.8073 182.13 0.0307 0.000 49 68 -0.11398 50 68 -0.12268 52 68 -0.18213 53 68 0.46536 55 68 -0.11693 64 69 0.18617 65 69 -0.24729 65 70 0.15762 66 71 -0.10321 28 Singlet-?Sym 6.8311 181.50 0.1342 0.000 51 68 -0.10825 52 68 0.48513 64 69 0.12366 64 71 0.10551 65 69 -0.16800 65 70 0.23417 65 71 -0.17176 66 70 -0.11321 66 71 -0.13773 29 Singlet-?Sym 6.8379 181.32 0.8111 0.000 52 68 0.19214 55 68 -0.10938 63 69 0.20145 64 71 -0.25991 65 70 0.11380 65 71 0.37471 65 72 0.10167 66 70 0.27836 67 76 0.19477 30 Singlet-?Sym 6.9250 179.04 0.0310 0.000 63 73 -0.12185 67 74 0.18948 67 75 0.61920 67 79 -0.10566 31 Singlet-?Sym 6.9422 178.59 0.4889 0.000 52 68 -0.10076 63 72 0.13191 64 70 0.47159 65 70 0.18627 66 71 0.15050 66 72 -0.25442 67 78 0.17831 67 79 0.16333 32 Singlet-?Sym 6.9690 177.91 0.0041 0.000 63 69 0.49221 64 71 0.16957 64 72 -0.18347 65 71 -0.11372 65 72 -0.19430 66 70 -0.12220 67 76 0.29341 33 Singlet-?Sym 7.0885 174.91 0.0074 0.000 64 69 -0.11185 66 72 0.43907 67 74 0.11093 67 78 0.25135 67 79 0.35382 67 81 0.11654 67 85 0.13003 34 Singlet-?Sym 7.0927 174.81 0.0018 0.000 66 72 -0.10265 67 74 0.46917 67 75 -0.14805 67 77 0.39634 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-0.14419 53 71 -0.12542 59 71 0.35625 61 71 0.43808 62 71 -0.16322 57 Singlet-?Sym 7.9087 156.77 0.0007 0.000 63 70 0.20056 64 76 -0.11471 66 78 0.10754 67 81 0.16229 67 82 -0.23461 67 83 0.44580 67 88 0.19895 67 91 -0.10537 58 Singlet-?Sym 7.9598 155.76 0.0015 0.000 63 80 0.13962 67 87 0.42222 67 90 0.44761 59 Singlet-?Sym 7.9763 155.44 0.0016 0.000 65 73 -0.11823 65 74 0.10229 66 74 0.15037 66 75 0.42321 66 78 -0.25760 66 79 0.29015 60 Singlet-?Sym 7.9793 155.38 0.0199 0.000 63 71 0.10443 63 72 -0.29223 65 75 0.11082 65 78 -0.14166 66 76 0.46417 66 78 0.13760 66 83 0.17748 61 Singlet-?Sym 8.0107 154.77 0.0017 0.000 51 68 -0.17239 62 69 -0.23228 62 70 0.11381 63 70 0.39468 64 76 -0.12354 66 78 -0.26248 66 79 -0.19129 67 83 -0.13432 62 Singlet-?Sym 8.0218 154.56 0.0091 0.000 49 68 0.13117 51 68 0.14407 59 70 0.21174 61 70 0.28556 62 69 -0.13131 62 70 -0.22954 63 70 0.16596 66 78 0.21619 66 79 0.22181 67 83 -0.11047 63 Singlet-?Sym 8.0551 153.92 0.0468 0.000 44 68 0.16269 51 68 -0.25476 59 70 0.18624 61 70 0.30751 62 69 0.19719 62 70 -0.16318 64 76 0.19075 65 76 0.18013 66 78 -0.15924 66 79 -0.10848 64 Singlet-?Sym 8.1003 153.06 0.0243 0.000 67 78 -0.24533 67 81 0.25473 67 82 0.12204 67 84 0.24094 67 85 0.18892 67 87 0.18013 67 88 -0.10604 67 89 0.26949 67 90 -0.23256 65 Singlet-?Sym 8.1028 153.01 0.1947 0.000 63 70 0.34759 64 76 0.28325 64 78 0.11845 65 75 0.21496 65 76 0.21593 65 78 -0.15020 66 78 0.10558 66 Singlet-?Sym 8.1042 152.99 0.0703 0.000 63 70 -0.19665 64 76 -0.16173 64 78 0.24399 65 74 0.14666 65 75 0.34484 65 76 -0.12654 65 78 -0.25177 66 76 -0.15392 PT55428.900S 2024-07-31T18:33:16.000 -10.31511 -10.31366 -10.31272 -10.31271 -10.31086 -10.31084 -10.30791 -10.30753 -10.30425 -10.30423 -10.29710 -10.29710 -10.29123 -10.29110 -10.26810 -1.05035 -1.00329 -0.98600 -0.95531 -0.92444 -0.90026 -0.89118 -0.87962 -0.84366 -0.84181 -0.79896 -0.76587 -0.74190 -0.72673 -0.71827 -0.70137 -0.69089 -0.64974 -0.63096 -0.62386 -0.59505 -0.59026 -0.57474 -0.56660 -0.56492 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1.24913 1.26062 1.29356 1.34059 1.34265 1.35769 1.36246 1.37456 1.40481 1.43525 1.45924 1.46821 1.48263 1.48386 1.50768 1.52485 1.53079 1.53614 1.54503 1.54963 1.56230 1.56624 1.57358 1.58145 1.58385 1.59658 1.59691 1.59833 1.60307 1.60856 1.62067 1.63765 1.64662 1.65229 1.66119 1.67393 1.67930 1.70309 1.70883 1.70991 1.71866 1.73929 1.74420 1.74675 1.75910 1.76007 1.77614 1.78078 1.78685 1.79916 1.80467 1.81182 1.82263 1.84515 1.85625 1.86108 1.86808 1.87809 1.88577 1.89156 1.89631 1.91732 1.91821 1.93598 1.94031 1.95021 1.95586 1.95655 1.97816 1.97962 1.98283 1.99087 1.99609 2.00247 2.00275 2.01139 2.02221 2.04108 2.04651 2.04993 2.08864 2.09673 2.10928 2.11283 2.12346 2.13598 2.14696 2.16228 2.16697 2.17042 2.21029 2.23068 2.23914 2.26522 2.28058 2.28494 2.29248 2.35132 2.35347 2.37247 2.39384 2.39837 2.41161 2.43588 2.44718 2.45285 2.46241 2.47050 2.47580 2.47810 2.48606 2.49685 2.51195 2.55378 2.56522 2.59694 2.62525 2.63076 2.65565 2.66338 2.66878 2.67743 2.68132 2.69915 2.71103 2.72242 2.73726 2.74065 2.74422 2.75343 2.76521 2.77465 2.77852 2.78168 2.78690 2.79533 2.80298 2.80619 2.81901 2.81931 2.82892 2.84035 2.84984 2.85369 2.86803 2.87106 2.87820 2.88308 2.88704 2.89127 2.90902 2.91436 2.92028 2.94738 2.95245 2.97032 2.97914 2.98127 2.99692 3.00111 3.03859 3.04836 3.05960 3.10534 3.11716 3.11896 3.14424 3.20768 3.23879 3.25345 3.27769 3.28609 3.29363 3.31933 3.37375 3.38821 3.39063 3.45404 3.46198 3.47683 3.50526 3.54796 3.55867 3.56143 3.61271 3.62232 3.62410 3.65821 3.69383 3.71229 3.72901 3.81768 3.85327 3.87856 3.95408 4.02567 4.05756 4.06051 4.08060 4.10956 4.16829 4.18506 4.23759 4.28225 4.35852 4.49700 4.57258 4.78879 4.83020 4.88029 4.88368 23.49535 23.70262 23.77459 23.86882 23.91719 23.93453 23.96198 23.96597 23.96673 24.00987 24.03985 24.04393 24.07382 24.09881 24.13042 24.13107 24.13394 24.19739 24.20344 24.20801 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 0.590222 0.472149 0.258856 -0.215281 -0.269515 -0.465129 0.188857 -0.354874 0.171474 0.175585 1.444951 -0.773368 -0.768900 -0.456225 0.178405 -0.579529 0.178277 0.475238 0.167908 0.166496 0.459298 -0.182993 0.296269 -0.481567 0.189420 -0.293833 -0.337077 0.171458 0.175532 -0.479316 0.198004 0.167315 0.162528 0.184655 0.184711 1.00000 0.0355 0.0634 -0.6213 0.6255 -117.2848 -78.1811 -51.6498 -1.9997 0.1637 0.3631 -34.9129 4.1908 30.7221 -1.9997 0.1637 0.3631 -0.9301 -0.2108 32.5508 0.5954 0.4437 18.1576 1.0236 1.8313 -54.8374 -19.7114 -256.0725 -2012.0225 -4089.4773 -33.6551 -4.7608 20.5267 -2.2457 4.0556 12.8392 -492.6000 -977.3824 -1058.3889 3.4146 3.3914 -31.4067 GINC-KIMIK2227 EGARCIAP 2024-07-31T00:00:00.000 0 Fluorescence transitions 1 1 Version=EM64L-G09RevD.01 HF=-770.7128226 RMSD=9.669e-09 PG=C01 [X(C20H15)] 0 -0.0007907563 -0.0017393255 -0.0744631154 0 -0.0564672608 -1.1459174793 -0.9373627525 0 -0.0334984137 -0.6953921702 -2.3219823585 0 -0.1821911054 -2.5083254559 -0.6634418479 0 -0.100428071 -1.6169559391 -3.386077122 0 -0.2463111571 -3.3923059642 -1.7304101826 0 -0.2443761192 -2.8732600981 0.3539385175 0 -0.1988589217 -2.9542684059 -3.0816607672 0 -0.0839363814 -1.2764860319 -4.4150293014 0 -0.3438365358 -4.4542511182 -1.53332018 0 -0.0010543715 -0.0060981051 1.3765030295 0 -0.7507511297 0.9372465226 2.10077644 0 0.7454380446 -0.9539695679 2.0957848694 0 -0.7540500579 0.9235737556 3.4859808812 0 -1.3700523999 1.6539658629 1.572846819 0 0.7466889349 -0.9484040789 3.4824586779 0 1.3608947119 -1.671991697 1.5651551841 0 -0.0012900183 -0.0129066475 4.2034264092 0 -1.3578318808 1.6480932028 4.024001182 0 1.3433374316 -1.6813374508 4.0167511436 0 0.0561901661 1.1483781407 -0.9294076911 0 0.1798768752 2.509057696 -0.6459410124 0 0.0368365512 0.707298982 -2.3171010496 0 0.2461141881 3.4002845964 -1.7067132904 0 0.2386694927 2.8672902673 0.3740430739 0 0.1060684255 1.6361056621 -3.3747355883 0 0.2027645588 2.9713752316 -3.0610283435 0 0.0923680918 1.3024908173 -4.4059593037 0 0.3420604935 4.4609686459 -1.5021720141 0 0.0190209795 0.0070705176 5.7063216826 0 0.7214705291 0.76551473 6.0682814463 0 -0.9650534938 0.2534567046 6.1127083852 0 0.3316625809 -0.9562761428 6.1146875787 0 0.2598293883 3.7129863164 -3.8493681785 0 -0.2543733693 -3.6904869731 -3.875166221 Gaussian 09 31-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP TD-FC 6-311+G(d,p) SP #p td=(root=1,nstates=66) b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm empiricaldispersion=gd3 scf=maxcyc=512 guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0008,-.0017,-.0745;-.0565,-1.1459,-.9374;-.0335,-.6954,-2.322;-.1822,-2.5083,-.6634;-.1004,-1.617,-3.3861;-.2463,-3.3923,-1.7304;-.2444,-2.8733,.3539;-.1989,-2.9543,-3.0817;-.0839,-1.2765,-4.415;-.3438,-4.4543,-1.5333;-.0011,-.0061,1.3765;-.7508,.9372,2.1008;.7454,-.954,2.0958;-.754,.9236,3.486;-1.3701,1.654,1.5728;.7467,-.9484,3.4825;1.3609,-1.672,1.5652;-.0013,-.0129,4.2034;-1.3578,1.6481,4.024;1.3433,-1.6813,4.0168;.0562,1.1484,-.9294;.1799,2.5091,-.6459;.0368,.7073,-2.3171;.2461,3.4003,-1.7067;.2387,2.8673,.374;.1061,1.6361,-3.3747;.2028,2.9714,-3.061;.0924,1.3025,-4.406;.3421,4.461,-1.5022;.019,.0071,5.7063;.7215,.7655,6.0683;-.9651,.2535,6.1127;.3317,-.9563,6.1147;.2598,3.713,-3.8494;-.2544,-3.6905,-3.8752; nprocshared=36 mem=41GB chk=FLUOfl_cat_MeButa.chk #p td=(root=1,nstates=66) b3lyp 6-311+g(d,p) scrf=(solvent=methylbutan 1/29=2,38=1,40=2/1 2/12=2,15=1,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,16=1,25=1,30=1,70=2203,72=132,74=-5,116=-2,124=31/1,2,8,3 4/5=1/1 5/5=2,7=512,38=6,53=132/2 8/6=1,10=2,107=1,108=66/1 9/8=1,41=66,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Energy of S1 with B3LYP Redundant internal coordinates found in file. 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 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 35 35 35 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0309416660 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0.000000 1.434169 0.000000 2.352353 1.456253 0.000000 2.581235 1.395347 2.461624 0.000000 3.685870 2.493995 1.409275 2.866002 0.000000 3.781320 2.389817 2.769222 1.387067 2.431950 0.000000 2.913502 2.164828 3.456607 1.082639 3.948004 2.148004 0.000000 4.218992 2.808634 2.388928 2.459050 1.375050 1.421269 3.436856 0.000000 4.524644 3.480225 2.172800 3.949872 1.083944 3.422023 5.031747 2.146167 0.000000 4.697958 3.373843 3.853222 2.137626 3.397381 1.084474 2.463975 2.160631 4.297672 0.000000 1.450973 2.579968 3.762310 3.233470 5.028609 4.602115 3.053762 5.348463 5.929806 5.326409 0.000000 2.485116 3.748585 4.768727 4.453777 6.087071 5.803230 4.222300 6.504316 6.913825 6.514636 1.405886 0.000000 2.484668 3.143228 4.493359 3.299977 5.586220 4.644224 2.774426 5.630172 6.571345 5.158381 1.404663 2.411494 0.000000 3.755045 4.933091 6.072288 5.415041 7.355725 6.789356 4.948273 7.647210 8.228929 7.367677 2.425116 1.385276 2.776018 0.000000 2.707373 3.983215 4.740839 4.872029 6.074685 6.135076 4.821686 6.653718 6.789426 6.929048 2.160676 1.084403 3.398543 2.138461 0.000000 3.755874 4.496542 5.862102 4.525999 6.952795 5.842320 3.804592 6.928580 7.947823 6.215967 2.425306 2.776158 1.386686 2.399277 3.859992 0.000000 2.707818 2.923742 4.243574 2.836761 5.162673 4.050104 2.342432 5.066553 6.164947 4.499736 2.160022 3.399127 1.084394 3.859990 4.303501 2.139365 0.000000 4.277904 5.264454 6.561081 5.472316 7.757794 6.833066 4.802007 7.858953 8.710984 7.263136 2.826932 2.426030 2.425975 1.399418 3.401753 1.398007 3.401262 0.000000 4.621787 5.840820 6.893279 6.374172 8.194563 7.730094 5.928894 8.544904 9.021818 8.315685 3.403886 2.138374 3.861670 1.085793 2.451192 3.385864 4.945742 2.152050 0.000000 4.622312 5.175845 6.561045 4.991528 7.542577 6.203568 4.166259 7.374698 8.561305 6.429533 3.403634 3.861755 2.139313 3.386195 4.945645 1.085656 2.451677 2.150937 4.287362 0.000000 1.434206 2.297074 2.312314 3.674105 3.702273 4.620706 4.232126 4.639930 4.248430 5.649264 2.579402 3.142888 3.747895 4.494739 2.924220 4.933341 3.984920 5.262877 5.175465 5.841962 0.000000 2.581343 3.674184 3.622588 5.030461 4.960938 6.015297 5.490819 5.993672 5.348454 7.039133 3.232495 3.298654 4.453030 4.523136 2.838394 5.414702 4.874928 5.468957 4.991409 6.376029 1.395385 0.000000 2.352355 2.312314 1.404462 3.622541 2.561974 4.151041 4.475929 3.747957 2.889860 5.234580 3.762058 4.493419 4.768175 5.860720 4.243490 6.072902 4.741948 6.560292 6.560470 6.894216 1.456234 2.461620 0.000000 3.781398 4.620758 4.151061 6.015275 5.302175 6.810457 6.621498 6.516811 5.414434 7.878568 4.601169 4.642981 5.802400 5.839392 4.051807 6.788901 6.138065 6.829410 6.203540 7.732065 2.389845 1.387051 2.769213 0.000000 2.913731 4.232343 4.476085 5.490969 5.861907 6.621667 5.760873 6.784089 6.341149 7.588301 3.052663 2.772297 4.221757 3.801011 2.344626 4.947712 4.825269 4.797634 4.166228 5.931242 2.164935 1.082661 3.456668 2.147949 0.000000 3.685886 3.702277 2.561962 4.960899 3.259629 5.302160 5.861758 4.609816 3.098629 6.378532 5.028178 5.586034 6.086368 6.951038 5.163121 7.356031 6.076234 7.756243 7.542178 8.195751 2.493992 2.865975 1.409278 2.431921 3.948005 0.000000 4.219054 4.639963 3.747958 5.993641 4.609812 6.516798 6.783929 5.939274 4.467644 7.600828 5.347763 5.629485 6.503503 6.926205 5.067753 7.647074 6.656102 7.856200 7.374563 8.546555 2.808667 2.459046 2.388933 1.421271 3.436836 1.375030 0.000000 4.524550 4.248296 2.889695 5.348284 3.098467 5.414276 6.340893 4.467503 2.585012 6.448442 5.929418 6.571291 6.913088 7.946239 6.165090 8.229326 6.790502 8.709797 8.560768 9.022760 3.480154 3.949835 2.172709 3.422032 5.031742 1.083932 2.146206 0.000000 4.698049 5.649337 5.234615 7.039131 6.378563 7.878591 7.588146 7.600863 6.448612 8.941620 5.325334 5.156752 6.513798 6.212591 4.501815 7.366925 6.932512 7.258602 6.429657 8.317992 3.373876 2.137613 3.853220 1.084478 2.463876 3.397357 2.160631 4.297710 0.000000 5.780825 6.743413 8.059149 6.851393 9.237069 8.181146 6.083888 9.276079 10.202934 8.511608 4.329885 3.802333 3.806213 2.523397 4.661266 2.527449 4.665741 1.503165 2.723762 2.731151 6.733266 6.829133 8.053940 8.155891 6.054940 9.226426 9.256743 10.195181 8.479619 0.000000 6.232467 7.303274 8.549898 7.539942 9.784507 8.890650 6.843044 9.919941 10.710661 9.282520 4.809388 4.235330 4.328733 2.978325 5.037137 3.102359 5.160276 2.146161 3.046560 3.253088 7.039662 6.958020 8.413486 8.223048 6.088917 9.503011 9.406337 10.506847 8.432799 1.095303 0.000000 6.267058 7.244811 8.538859 7.359112 9.719719 8.678864 6.592357 9.767957 10.674753 9.000565 4.840279 4.075425 4.529827 2.719058 4.768206 3.360468 5.458720 2.155260 2.542043 3.669487 7.171835 7.216505 8.501261 8.515445 6.419763 9.647311 9.638896 10.623605 8.797619 1.092822 1.763105 0.000000 6.271144 7.065269 8.448598 6.972513 9.533506 8.234917 6.098596 9.425829 10.542779 8.437070 4.843958 4.568209 4.040148 3.409209 5.507950 2.664758 4.719090 2.157249 3.742740 2.439372 7.356951 7.598531 8.599387 8.953282 6.898065 9.839740 9.981825 10.763053 9.346828 1.092037 1.765975 1.773395 0.000000 5.302548 5.673514 4.674692 7.003587 5.362155 7.431779 7.829473 6.726965 5.033188 8.510714 6.419453 6.643058 7.573714 7.913035 6.024657 8.701797 7.715400 8.876822 8.298829 9.599404 3.891639 3.423125 3.381083 2.165396 4.307302 2.135966 1.083846 2.479582 2.464867 10.251976 10.356663 10.616574 11.004071 0.000000 5.302500 3.891618 3.381088 3.423140 2.135986 2.165400 4.307353 1.083859 2.479496 2.464870 6.420196 7.574576 6.643825 8.702053 7.712896 7.915541 6.023331 8.879882 9.597651 8.298899 5.673496 7.003629 4.674708 7.431804 7.829643 5.362177 6.726976 5.033070 8.510762 10.273830 10.939853 10.761849 10.373839 7.421353 0.000000 0.5443884 0.2504404 0.1762883 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. NBasis= 530 RedAO= T EigKep= 1.01D-06 NBF= 530 NBsUse= 522 1.00D-06 EigRej= 7.49D-07 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 544 545 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -771.184068021286 -771.185617677994 -0.001549656708 -771.186650987819 -0.001033309825 -771.187287045356 -0.000636057537 -771.187367538667 -0.000080493311 -771.187369553018 -0.000002014350 -771.187369844774 -0.000000291756 -771.187369894998 -0.000000050225 -771.187369898243 -0.000000003245 -771.187369898958 -0.000000000715 -771.187369899011 -0.000000000053 -771.187369898957 0.000000000054 -771.187369899062 -0.000000000105 -771.187369899009 0.000000000052 -771.187369899 14 7.676423424364e+02 -4.481577622401e+03 1.586745428492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1196900 IEndB= 1196900 NGot= 5502926848 MDV= 5502296167 LenX= 5502296167 LenY= 5501993117 Requested convergence on RMS density matrix=1.00D-08 within 512 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-?Sym 1.0214 1213.91 0.0000 0.000 67 68 0.70729 -771.149835651 2 Singlet-?Sym 2.3758 521.87 0.0049 0.000 64 68 0.10490 65 68 0.69604 3 Singlet-?Sym 2.4591 504.18 0.5019 0.000 66 68 0.70307 4 Singlet-?Sym 2.7074 457.94 0.1706 0.000 64 68 0.67673 67 69 0.17848 5 Singlet-?Sym 3.3604 368.96 0.0393 0.000 63 68 0.69964 6 Singlet-?Sym 4.0465 306.40 0.0606 0.000 61 68 -0.33624 62 68 0.59402 67 72 -0.13908 7 Singlet-?Sym 4.2461 291.99 0.0005 0.000 59 68 -0.24836 61 68 0.56417 62 68 0.31144 67 72 -0.11260 8 Singlet-?Sym 4.2607 291.00 0.0021 0.000 60 68 0.69374 9 Singlet-?Sym 4.4448 278.94 0.8360 0.000 64 68 -0.17502 67 69 0.65829 67 70 -0.12744 10 Singlet-?Sym 4.5551 272.19 0.0154 0.000 57 68 -0.13480 59 68 0.64180 61 68 0.23598 11 Singlet-?Sym 4.7156 262.92 0.0486 0.000 67 69 0.14242 67 70 0.67699 12 Singlet-?Sym 4.8340 256.49 0.0038 0.000 54 68 -0.10830 58 68 0.68201 13 Singlet-?Sym 4.8779 254.18 0.0045 0.000 55 68 -0.16396 57 68 0.61130 59 68 0.10874 66 69 0.15547 67 71 0.12429 67 72 -0.16363 14 Singlet-?Sym 4.9484 250.55 0.0318 0.000 55 68 0.12558 57 68 -0.18230 66 69 0.27723 67 71 0.58643 67 72 -0.12609 15 Singlet-?Sym 4.9871 248.61 0.0288 0.000 55 68 0.11754 57 68 -0.10433 66 69 0.44382 67 71 -0.36467 67 72 -0.36394 16 Singlet-?Sym 5.1185 242.23 0.0071 0.000 56 68 0.62326 64 69 0.30228 17 Singlet-?Sym 5.2748 235.05 0.0898 0.000 55 68 0.52223 57 68 0.14783 66 69 -0.31749 67 72 -0.24656 18 Singlet-?Sym 5.2943 234.18 0.0005 0.000 54 68 0.69324 19 Singlet-?Sym 5.3405 232.16 0.0005 0.000 65 69 0.55078 65 70 0.26916 66 71 -0.32794 20 Singlet-?Sym 5.3818 230.38 0.1587 0.000 53 68 0.18112 55 68 0.33768 57 68 0.16321 62 68 0.10900 63 69 0.11191 66 69 0.29379 67 72 0.41879 21 Singlet-?Sym 5.4321 228.25 0.0007 0.000 65 69 0.42965 65 70 -0.37912 66 71 0.39256 22 Singlet-?Sym 5.5302 224.20 0.0108 0.000 56 68 -0.26562 63 72 0.11480 64 69 0.58563 67 70 -0.13809 67 75 -0.18318 23 Singlet-?Sym 5.6190 220.65 0.0014 0.000 53 68 0.66012 55 68 -0.18967 24 Singlet-?Sym 5.7891 214.17 0.0397 0.000 65 71 0.27166 66 70 0.61062 25 Singlet-?Sym 5.9397 208.74 0.0105 0.000 63 69 0.11408 67 73 0.44935 67 74 0.48616 67 76 0.15049 26 Singlet-?Sym 5.9684 207.73 0.0324 0.000 63 69 -0.23844 64 72 -0.14586 67 73 -0.41447 67 74 0.45663 27 Singlet-?Sym 5.9885 207.04 0.0070 0.000 64 70 0.56507 65 70 -0.14283 66 71 -0.10745 66 72 0.37397 28 Singlet-?Sym 6.0961 203.38 0.1874 0.000 64 70 -0.37834 66 72 0.57860 29 Singlet-?Sym 6.1572 201.37 0.0031 0.000 51 68 -0.27111 52 68 0.63332 30 Singlet-?Sym 6.2023 199.90 0.0476 0.000 63 69 0.24196 64 71 0.62121 65 71 -0.17963 31 Singlet-?Sym 6.2539 198.25 0.0918 0.000 50 68 0.11740 63 69 0.44288 64 71 -0.28554 64 72 -0.35778 65 72 0.17124 67 73 -0.10004 32 Singlet-?Sym 6.3210 196.15 0.0034 0.000 63 69 -0.10372 64 72 0.20833 65 71 -0.16607 65 72 0.63683 33 Singlet-?Sym 6.3495 195.27 0.0403 0.000 65 70 -0.13166 66 71 -0.11620 67 75 -0.44473 67 77 0.49114 34 Singlet-?Sym 6.3583 195.00 0.0143 0.000 65 70 0.21107 66 71 0.19014 67 75 0.37360 67 77 0.48587 35 Singlet-?Sym 6.4179 193.19 0.0010 0.000 67 74 -0.15008 67 76 0.65184 67 78 0.20438 36 Singlet-?Sym 6.4307 192.80 0.4602 0.000 48 68 0.11492 51 68 0.19518 64 70 0.10289 64 72 -0.10533 65 70 0.36822 65 71 0.13245 66 71 0.33350 67 75 -0.30133 37 Singlet-?Sym 6.4467 192.32 0.4643 0.000 49 68 -0.10734 51 68 0.28872 52 68 0.16310 64 71 0.11110 64 72 -0.18266 65 70 -0.15976 65 71 0.39130 65 72 0.19702 66 70 -0.12472 66 71 -0.15703 67 75 0.12742 38 Singlet-?Sym 6.5550 189.14 0.0124 0.000 46 68 -0.14567 49 68 -0.22117 50 68 0.55519 51 68 0.10273 62 69 0.22769 64 72 0.14531 39 Singlet-?Sym 6.5812 188.39 0.0040 0.000 47 68 0.54696 49 68 0.36006 50 68 0.10731 51 68 0.17238 40 Singlet-?Sym 6.6681 185.94 0.0292 0.000 48 68 -0.23193 51 68 -0.30876 52 68 -0.14080 62 69 0.19208 63 70 0.43635 64 72 -0.16273 65 71 0.13278 41 Singlet-?Sym 6.6738 185.78 0.0096 0.000 47 68 -0.16927 48 68 0.14231 49 68 0.18906 50 68 -0.22527 51 68 0.16804 62 69 0.42034 63 69 0.17694 63 70 0.13641 67 73 -0.10967 67 78 0.13993 67 80 -0.16418 42 Singlet-?Sym 6.6970 185.13 0.0037 0.000 47 68 -0.13739 48 68 0.26823 63 70 0.11404 67 78 -0.39754 67 80 0.42213 43 Singlet-?Sym 6.7052 184.91 0.0145 0.000 48 68 0.55280 51 68 -0.15504 62 69 -0.11704 63 70 0.13060 64 72 -0.10463 67 78 0.16553 67 80 -0.16387 44 Singlet-?Sym 6.7546 183.55 0.0138 0.000 46 68 -0.18358 47 68 -0.30861 48 68 -0.11121 49 68 0.39009 50 68 0.14973 51 68 0.16632 62 69 -0.19843 63 69 -0.11586 63 70 0.15337 64 73 -0.14172 65 71 -0.10566 45 Singlet-?Sym 6.8303 181.52 0.0271 0.000 63 72 0.17554 66 73 0.55717 66 74 0.34020 66 76 -0.11660 46 Singlet-?Sym 6.8417 181.22 0.0048 0.000 67 76 -0.14402 67 78 0.39175 67 79 0.30333 67 80 0.43355 47 Singlet-?Sym 6.8447 181.14 0.0977 0.000 47 68 0.13871 49 68 -0.28194 50 68 -0.12212 51 68 0.23055 52 68 0.10273 63 70 0.32564 64 73 -0.13136 65 71 -0.27546 66 70 0.15377 66 75 -0.13455 48 Singlet-?Sym 6.8478 181.06 0.0027 0.000 67 78 -0.19706 67 79 0.60437 67 80 -0.23064 67 84 0.12556 49 Singlet-?Sym 6.8641 180.63 0.0064 0.000 63 71 0.11531 63 72 -0.25061 66 73 -0.27570 66 74 0.56550 66 76 -0.11233 50 Singlet-?Sym 6.9476 178.46 0.0130 0.000 44 68 0.14054 46 68 0.24763 59 69 -0.28671 61 69 0.50479 64 72 0.13380 51 Singlet-?Sym 7.0018 177.07 0.0068 0.000 63 71 0.67491 66 73 0.13077 52 Singlet-?Sym 7.0350 176.24 0.0000 0.000 46 68 0.25836 65 73 0.20980 65 74 0.53744 65 76 -0.19534 53 Singlet-?Sym 7.0505 175.85 0.0331 0.000 46 68 0.51083 50 68 0.14172 61 69 -0.16412 64 73 -0.11053 65 73 -0.10636 65 74 -0.26936 65 76 0.10262 54 Singlet-?Sym 7.0618 175.57 0.0058 0.000 63 72 0.21856 67 81 0.61707 67 82 0.10726 67 84 0.12552 55 Singlet-?Sym 7.0961 174.72 0.2363 0.000 59 69 -0.12367 60 69 0.28056 61 69 0.18683 62 69 0.28938 62 70 0.10730 63 69 -0.11706 63 70 -0.19054 64 72 -0.26802 65 71 -0.13988 66 70 0.11252 66 75 0.14610 67 73 0.14053 56 Singlet-?Sym 7.0977 174.68 0.0567 0.000 45 68 -0.15272 58 69 0.18750 60 69 0.56122 62 69 -0.13959 64 72 0.12815 57 Singlet-?Sym 7.1823 172.63 0.0142 0.000 64 74 -0.35394 64 76 -0.10511 65 73 -0.15097 66 77 0.14345 67 78 0.13148 67 81 -0.12305 67 82 0.48561 58 Singlet-?Sym 7.1905 172.43 0.0090 0.000 63 72 0.10495 64 73 0.21382 64 74 0.45844 64 76 0.12698 66 77 -0.19641 67 81 -0.11279 67 82 0.35156 59 Singlet-?Sym 7.1981 172.25 0.0044 0.000 62 70 0.12113 63 72 -0.19407 64 73 0.11639 65 73 0.53210 65 74 -0.20962 66 75 -0.13258 67 82 0.21806 60 Singlet-?Sym 7.2048 172.09 0.0129 0.000 63 72 0.44977 64 75 -0.10328 65 73 0.30501 65 74 -0.11523 66 73 -0.21924 66 74 0.10428 67 81 -0.20898 67 82 -0.10297 61 Singlet-?Sym 7.2077 172.02 0.0151 0.000 61 70 -0.10541 62 70 0.47635 63 72 0.11483 65 73 -0.11143 66 75 -0.43349 62 Singlet-?Sym 7.2807 170.29 0.0053 0.000 67 78 0.12921 67 83 0.67145 67 86 -0.10204 63 Singlet-?Sym 7.2948 169.96 0.0057 0.000 64 77 -0.10870 66 74 0.13313 66 76 0.64724 66 78 -0.18127 64 Singlet-?Sym 7.3400 168.92 0.0054 0.000 44 68 0.42668 45 68 0.22091 61 69 -0.14960 61 70 -0.15554 62 70 0.18795 64 73 0.17191 64 74 -0.10655 66 75 0.24948 65 Singlet-?Sym 7.3489 168.71 0.0005 0.000 44 68 -0.30602 45 68 0.57758 60 69 0.14163 62 71 0.12709 66 Singlet-?Sym 7.3571 168.52 0.0054 0.000 44 68 0.41900 45 68 0.20027 61 70 0.14207 62 70 -0.21381 64 73 -0.20242 64 74 0.10194 66 75 -0.29027 PT41930.400S 2024-07-31T18:52:55.000 -10.24051 -10.24049 -10.23978 -10.23977 -10.23688 -10.23686 -10.23452 -10.23417 -10.23167 -10.23166 -10.22464 -10.22463 -10.22054 -10.22040 -10.19817 -0.96362 -0.92015 -0.90219 -0.87214 -0.84242 -0.81974 -0.81048 -0.80035 -0.76422 -0.76295 -0.72182 -0.68982 -0.66710 -0.65242 -0.64395 -0.62749 -0.61752 -0.57760 -0.55967 -0.55279 -0.52600 -0.52193 -0.50702 -0.49864 -0.49749 -0.48655 -0.47615 -0.47468 -0.47260 -0.46502 -0.45796 -0.45692 -0.42423 -0.42210 -0.41883 -0.41056 -0.40635 -0.40425 -0.39351 -0.38845 -0.38463 -0.36148 -0.34095 -0.31201 -0.30838 -0.29885 -0.26543 -0.19607 -0.09097 -0.06956 -0.06284 -0.05531 -0.02305 -0.02126 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2.90856 2.92468 2.92897 2.96816 2.97602 2.98956 3.03400 3.04648 3.04817 3.07160 3.13624 3.16507 3.17987 3.20508 3.21482 3.22355 3.24868 3.30196 3.31632 3.31794 3.38149 3.38958 3.40357 3.43148 3.47322 3.48553 3.48823 3.53978 3.54782 3.54859 3.58587 3.61937 3.64002 3.65683 3.74563 3.77658 3.80193 3.88102 3.95011 3.98308 3.98591 4.00642 4.03581 4.09386 4.10970 4.16289 4.20858 4.28305 4.42429 4.50029 4.71630 4.75604 4.80539 4.80886 23.43395 23.63899 23.71205 23.80922 23.85769 23.87195 23.89972 23.90234 23.90273 23.94482 23.97656 23.98171 24.00966 24.03739 24.06710 24.06786 24.07115 24.13461 24.14068 24.14365 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 0.645443 0.551953 0.295922 -0.254402 -0.294747 -0.472282 0.176707 -0.357728 0.160627 0.166680 1.523598 -0.819522 -0.819030 -0.449880 0.167079 -0.578016 0.166982 0.472144 0.157969 0.156551 0.539463 -0.220553 0.336914 -0.489931 0.177259 -0.320584 -0.338190 0.160609 0.166624 -0.481942 0.196589 0.166753 0.161617 0.174633 0.174690 1.00000 0.0368 0.0650 -0.3516 0.3595 -116.7816 -78.4906 -50.8852 -1.9393 0.1722 0.3739 -34.7291 3.5618 31.1673 -1.9393 0.1722 0.3739 -0.9109 -0.2064 39.3722 0.5768 0.4314 17.9933 1.0662 1.9070 -53.3811 -19.2433 -254.3345 -2019.1794 -4067.6848 -33.2279 -4.6508 19.5026 -2.1421 4.3086 13.2617 -490.4980 -972.6799 -1061.0953 3.3353 3.2936 -30.8753 GINC-KIMIK2227 EGARCIAP 2024-07-31T00:00:00.000 0 Energy of S1 with B3LYP 1 1 Version=EM64L-G09RevD.01 HF=-771.1873699 RMSD=3.101e-09 PG=C01 [X(C20H15)] 0 -0.0007907563 -0.0017393255 -0.0744631154 0 -0.0564672608 -1.1459174793 -0.9373627525 0 -0.0334984137 -0.6953921702 -2.3219823585 0 -0.1821911054 -2.5083254559 -0.6634418479 0 -0.100428071 -1.6169559391 -3.386077122 0 -0.2463111571 -3.3923059642 -1.7304101826 0 -0.2443761192 -2.8732600981 0.3539385175 0 -0.1988589217 -2.9542684059 -3.0816607672 0 -0.0839363814 -1.2764860319 -4.4150293014 0 -0.3438365358 -4.4542511182 -1.53332018 0 -0.0010543715 -0.0060981051 1.3765030295 0 -0.7507511297 0.9372465226 2.10077644 0 0.7454380446 -0.9539695679 2.0957848694 0 -0.7540500579 0.9235737556 3.4859808812 0 -1.3700523999 1.6539658629 1.572846819 0 0.7466889349 -0.9484040789 3.4824586779 0 1.3608947119 -1.671991697 1.5651551841 0 -0.0012900183 -0.0129066475 4.2034264092 0 -1.3578318808 1.6480932028 4.024001182 0 1.3433374316 -1.6813374508 4.0167511436 0 0.0561901661 1.1483781407 -0.9294076911 0 0.1798768752 2.509057696 -0.6459410124 0 0.0368365512 0.707298982 -2.3171010496 0 0.2461141881 3.4002845964 -1.7067132904 0 0.2386694927 2.8672902673 0.3740430739 0 0.1060684255 1.6361056621 -3.3747355883 0 0.2027645588 2.9713752316 -3.0610283435 0 0.0923680918 1.3024908173 -4.4059593037 0 0.3420604935 4.4609686459 -1.5021720141 0 0.0190209795 0.0070705176 5.7063216826 0 0.7214705291 0.76551473 6.0682814463 0 -0.9650534938 0.2534567046 6.1127083852 0 0.3316625809 -0.9562761428 6.1146875787 0 0.2598293883 3.7129863164 -3.8493681785 0 -0.2543733693 -3.6904869731 -3.875166221 Gaussian 09 31-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm empiricaldispersion=gd3 scf=maxcyc=512 guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0008,-.0017,-.0745;-.0565,-1.1459,-.9374;-.0335,-.6954,-2.322;-.1822,-2.5083,-.6634;-.1004,-1.617,-3.3861;-.2463,-3.3923,-1.7304;-.2444,-2.8733,.3539;-.1989,-2.9543,-3.0817;-.0839,-1.2765,-4.415;-.3438,-4.4543,-1.5333;-.0011,-.0061,1.3765;-.7508,.9372,2.1008;.7454,-.954,2.0958;-.754,.9236,3.486;-1.3701,1.654,1.5728;.7467,-.9484,3.4825;1.3609,-1.672,1.5652;-.0013,-.0129,4.2034;-1.3578,1.6481,4.024;1.3433,-1.6813,4.0168;.0562,1.1484,-.9294;.1799,2.5091,-.6459;.0368,.7073,-2.3171;.2461,3.4003,-1.7067;.2387,2.8673,.374;.1061,1.6361,-3.3747;.2028,2.9714,-3.061;.0924,1.3025,-4.406;.3421,4.461,-1.5022;.019,.0071,5.7063;.7215,.7655,6.0683;-.9651,.2535,6.1127;.3317,-.9563,6.1147;.2598,3.713,-3.8494;-.2544,-3.6905,-3.8752; nprocshared=36 mem=41GB chk=FLUOfl_cat_MeButa.chk #p b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm e 1/29=2,38=1,40=2/1 2/12=2,15=1,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,70=2203,72=132,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,7=512,38=6,53=132/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Ground state with non equilibrium solvation Redundant internal coordinates found in file. 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 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 35 35 35 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0309416660 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0.000000 1.434169 0.000000 2.352353 1.456253 0.000000 2.581235 1.395347 2.461624 0.000000 3.685870 2.493995 1.409275 2.866002 0.000000 3.781320 2.389817 2.769222 1.387067 2.431950 0.000000 2.913502 2.164828 3.456607 1.082639 3.948004 2.148004 0.000000 4.218992 2.808634 2.388928 2.459050 1.375050 1.421269 3.436856 0.000000 4.524644 3.480225 2.172800 3.949872 1.083944 3.422023 5.031747 2.146167 0.000000 4.697958 3.373843 3.853222 2.137626 3.397381 1.084474 2.463975 2.160631 4.297672 0.000000 1.450973 2.579968 3.762310 3.233470 5.028609 4.602115 3.053762 5.348463 5.929806 5.326409 0.000000 2.485116 3.748585 4.768727 4.453777 6.087071 5.803230 4.222300 6.504316 6.913825 6.514636 1.405886 0.000000 2.484668 3.143228 4.493359 3.299977 5.586220 4.644224 2.774426 5.630172 6.571345 5.158381 1.404663 2.411494 0.000000 3.755045 4.933091 6.072288 5.415041 7.355725 6.789356 4.948273 7.647210 8.228929 7.367677 2.425116 1.385276 2.776018 0.000000 2.707373 3.983215 4.740839 4.872029 6.074685 6.135076 4.821686 6.653718 6.789426 6.929048 2.160676 1.084403 3.398543 2.138461 0.000000 3.755874 4.496542 5.862102 4.525999 6.952795 5.842320 3.804592 6.928580 7.947823 6.215967 2.425306 2.776158 1.386686 2.399277 3.859992 0.000000 2.707818 2.923742 4.243574 2.836761 5.162673 4.050104 2.342432 5.066553 6.164947 4.499736 2.160022 3.399127 1.084394 3.859990 4.303501 2.139365 0.000000 4.277904 5.264454 6.561081 5.472316 7.757794 6.833066 4.802007 7.858953 8.710984 7.263136 2.826932 2.426030 2.425975 1.399418 3.401753 1.398007 3.401262 0.000000 4.621787 5.840820 6.893279 6.374172 8.194563 7.730094 5.928894 8.544904 9.021818 8.315685 3.403886 2.138374 3.861670 1.085793 2.451192 3.385864 4.945742 2.152050 0.000000 4.622312 5.175845 6.561045 4.991528 7.542577 6.203568 4.166259 7.374698 8.561305 6.429533 3.403634 3.861755 2.139313 3.386195 4.945645 1.085656 2.451677 2.150937 4.287362 0.000000 1.434206 2.297074 2.312314 3.674105 3.702273 4.620706 4.232126 4.639930 4.248430 5.649264 2.579402 3.142888 3.747895 4.494739 2.924220 4.933341 3.984920 5.262877 5.175465 5.841962 0.000000 2.581343 3.674184 3.622588 5.030461 4.960938 6.015297 5.490819 5.993672 5.348454 7.039133 3.232495 3.298654 4.453030 4.523136 2.838394 5.414702 4.874928 5.468957 4.991409 6.376029 1.395385 0.000000 2.352355 2.312314 1.404462 3.622541 2.561974 4.151041 4.475929 3.747957 2.889860 5.234580 3.762058 4.493419 4.768175 5.860720 4.243490 6.072902 4.741948 6.560292 6.560470 6.894216 1.456234 2.461620 0.000000 3.781398 4.620758 4.151061 6.015275 5.302175 6.810457 6.621498 6.516811 5.414434 7.878568 4.601169 4.642981 5.802400 5.839392 4.051807 6.788901 6.138065 6.829410 6.203540 7.732065 2.389845 1.387051 2.769213 0.000000 2.913731 4.232343 4.476085 5.490969 5.861907 6.621667 5.760873 6.784089 6.341149 7.588301 3.052663 2.772297 4.221757 3.801011 2.344626 4.947712 4.825269 4.797634 4.166228 5.931242 2.164935 1.082661 3.456668 2.147949 0.000000 3.685886 3.702277 2.561962 4.960899 3.259629 5.302160 5.861758 4.609816 3.098629 6.378532 5.028178 5.586034 6.086368 6.951038 5.163121 7.356031 6.076234 7.756243 7.542178 8.195751 2.493992 2.865975 1.409278 2.431921 3.948005 0.000000 4.219054 4.639963 3.747958 5.993641 4.609812 6.516798 6.783929 5.939274 4.467644 7.600828 5.347763 5.629485 6.503503 6.926205 5.067753 7.647074 6.656102 7.856200 7.374563 8.546555 2.808667 2.459046 2.388933 1.421271 3.436836 1.375030 0.000000 4.524550 4.248296 2.889695 5.348284 3.098467 5.414276 6.340893 4.467503 2.585012 6.448442 5.929418 6.571291 6.913088 7.946239 6.165090 8.229326 6.790502 8.709797 8.560768 9.022760 3.480154 3.949835 2.172709 3.422032 5.031742 1.083932 2.146206 0.000000 4.698049 5.649337 5.234615 7.039131 6.378563 7.878591 7.588146 7.600863 6.448612 8.941620 5.325334 5.156752 6.513798 6.212591 4.501815 7.366925 6.932512 7.258602 6.429657 8.317992 3.373876 2.137613 3.853220 1.084478 2.463876 3.397357 2.160631 4.297710 0.000000 5.780825 6.743413 8.059149 6.851393 9.237069 8.181146 6.083888 9.276079 10.202934 8.511608 4.329885 3.802333 3.806213 2.523397 4.661266 2.527449 4.665741 1.503165 2.723762 2.731151 6.733266 6.829133 8.053940 8.155891 6.054940 9.226426 9.256743 10.195181 8.479619 0.000000 6.232467 7.303274 8.549898 7.539942 9.784507 8.890650 6.843044 9.919941 10.710661 9.282520 4.809388 4.235330 4.328733 2.978325 5.037137 3.102359 5.160276 2.146161 3.046560 3.253088 7.039662 6.958020 8.413486 8.223048 6.088917 9.503011 9.406337 10.506847 8.432799 1.095303 0.000000 6.267058 7.244811 8.538859 7.359112 9.719719 8.678864 6.592357 9.767957 10.674753 9.000565 4.840279 4.075425 4.529827 2.719058 4.768206 3.360468 5.458720 2.155260 2.542043 3.669487 7.171835 7.216505 8.501261 8.515445 6.419763 9.647311 9.638896 10.623605 8.797619 1.092822 1.763105 0.000000 6.271144 7.065269 8.448598 6.972513 9.533506 8.234917 6.098596 9.425829 10.542779 8.437070 4.843958 4.568209 4.040148 3.409209 5.507950 2.664758 4.719090 2.157249 3.742740 2.439372 7.356951 7.598531 8.599387 8.953282 6.898065 9.839740 9.981825 10.763053 9.346828 1.092037 1.765975 1.773395 0.000000 5.302548 5.673514 4.674692 7.003587 5.362155 7.431779 7.829473 6.726965 5.033188 8.510714 6.419453 6.643058 7.573714 7.913035 6.024657 8.701797 7.715400 8.876822 8.298829 9.599404 3.891639 3.423125 3.381083 2.165396 4.307302 2.135966 1.083846 2.479582 2.464867 10.251976 10.356663 10.616574 11.004071 0.000000 5.302500 3.891618 3.381088 3.423140 2.135986 2.165400 4.307353 1.083859 2.479496 2.464870 6.420196 7.574576 6.643825 8.702053 7.712896 7.915541 6.023331 8.879882 9.597651 8.298899 5.673496 7.003629 4.674708 7.431804 7.829643 5.362177 6.726976 5.033070 8.510762 10.273830 10.939853 10.761849 10.373839 7.421353 0.000000 0.5443884 0.2504404 0.1762883 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. NBasis= 530 RedAO= T EigKep= 1.01D-06 NBF= 530 NBsUse= 522 1.00D-06 EigRej= 7.49D-07 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 544 545 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -771.187369899006 -771.187369899016 -0.000000000010 -771.187369899 2 7.676423424710e+02 -4.481577622518e+03 1.586745428574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1196900 IEndB= 1196900 NGot= 5502926848 MDV= 5502296167 LenX= 5502296167 LenY= 5501993117 Requested convergence on RMS density matrix=1.00D-08 within 512 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. PT550.100S 2024-07-31T18:53:15.000 -10.24051 -10.24049 -10.23978 -10.23977 -10.23688 -10.23686 -10.23452 -10.23417 -10.23167 -10.23166 -10.22464 -10.22463 -10.22054 -10.22040 -10.19817 -0.96362 -0.92015 -0.90219 -0.87214 -0.84242 -0.81974 -0.81048 -0.80035 -0.76422 -0.76295 -0.72182 -0.68982 -0.66710 -0.65242 -0.64395 -0.62749 -0.61752 -0.57760 -0.55967 -0.55279 -0.52600 -0.52193 -0.50702 -0.49864 -0.49749 -0.48655 -0.47615 -0.47468 -0.47260 -0.46502 -0.45796 -0.45692 -0.42423 -0.42210 -0.41883 -0.41056 -0.40635 -0.40425 -0.39351 -0.38845 -0.38463 -0.36148 -0.34095 -0.31201 -0.30838 -0.29885 -0.26543 -0.19607 -0.09097 -0.06956 -0.06284 -0.05531 -0.02305 -0.02126 -0.01094 -0.00882 -0.00790 0.00343 0.00649 0.00929 0.01775 0.01908 0.02314 0.02711 0.03111 0.03447 0.04075 0.04519 0.04671 0.04705 0.05441 0.05934 0.06722 0.06910 0.07299 0.08018 0.08041 0.08429 0.08643 0.09592 0.09778 0.10000 0.10411 0.10628 0.10779 0.11136 0.11813 0.12033 0.12217 0.12498 0.12619 0.13425 0.13487 0.13711 0.14095 0.14421 0.14700 0.14822 0.15018 0.15727 0.16159 0.16452 0.16526 0.16844 0.17012 0.17291 0.17448 0.17715 0.17818 0.18259 0.18518 0.18620 0.18945 0.19957 0.20138 0.20302 0.20912 0.21150 0.21311 0.21454 0.21665 0.21914 0.22073 0.22378 0.22546 0.22999 0.23220 0.23420 0.24013 0.24193 0.24517 0.24775 0.24808 0.25657 0.25805 0.26059 0.26173 0.26778 0.26952 0.27170 0.27424 0.28078 0.28271 0.28532 0.29302 0.30152 0.30203 0.30623 0.31040 0.31659 0.31881 0.32287 0.33067 0.33329 0.35098 0.35387 0.36410 0.37896 0.38459 0.39457 0.41233 0.41784 0.43548 0.44762 0.45827 0.46583 0.47900 0.48322 0.48742 0.49226 0.49968 0.50541 0.51399 0.51509 0.52430 0.52555 0.53243 0.53415 0.53897 0.54025 0.54876 0.55224 0.55498 0.55850 0.55978 0.56357 0.56906 0.57940 0.58477 0.58734 0.58956 0.60319 0.60702 0.61158 0.61868 0.62170 0.62716 0.63060 0.63790 0.64185 0.64389 0.65159 0.66036 0.66174 0.66490 0.66902 0.67577 0.67973 0.68483 0.68853 0.69302 0.69753 0.70345 0.70568 0.71210 0.71718 0.72938 0.74017 0.74292 0.74641 0.75351 0.77056 0.77490 0.78649 0.78783 0.79337 0.80076 0.81145 0.81335 0.82272 0.83297 0.83844 0.84749 0.85133 0.86064 0.86919 0.87630 0.88252 0.88462 0.90247 0.90934 0.91043 0.91312 0.92041 0.92890 0.93012 0.94296 0.95243 0.95607 0.97139 0.97823 0.98377 0.98599 0.98886 0.99955 1.00768 1.01530 1.02313 1.02696 1.03563 1.05573 1.05887 1.06719 1.08161 1.08414 1.08443 1.10029 1.10403 1.11928 1.13785 1.17414 1.18945 1.19910 1.23169 1.27699 1.27912 1.29521 1.30240 1.31540 1.33411 1.36766 1.39474 1.40115 1.41431 1.41621 1.43846 1.45393 1.46130 1.46819 1.47585 1.48095 1.49311 1.49674 1.50583 1.51180 1.51484 1.52728 1.52800 1.52872 1.53372 1.53893 1.55097 1.56633 1.57674 1.58346 1.59160 1.60458 1.61032 1.63498 1.63879 1.64091 1.64935 1.67028 1.67431 1.67870 1.68832 1.69170 1.70622 1.71142 1.71533 1.72726 1.73421 1.74156 1.75073 1.77351 1.78605 1.79022 1.79744 1.80836 1.81452 1.82066 1.82584 1.84567 1.84750 1.86420 1.86881 1.87875 1.88545 1.88594 1.90820 1.90865 1.91378 1.92173 1.92485 1.93104 1.93299 1.94245 1.95296 1.97022 1.97519 1.97981 2.01707 2.02534 2.03803 2.04303 2.05256 2.06417 2.07569 2.09033 2.09618 2.10015 2.13793 2.15932 2.16751 2.19248 2.20793 2.21354 2.22049 2.27920 2.28109 2.30067 2.32149 2.32592 2.33817 2.36304 2.37461 2.37889 2.38963 2.39786 2.40326 2.40574 2.41374 2.42177 2.43948 2.48145 2.49205 2.52343 2.55162 2.55638 2.58365 2.59086 2.59876 2.60606 2.60858 2.62923 2.63810 2.65122 2.66476 2.67005 2.67258 2.68270 2.69340 2.70405 2.70663 2.71130 2.71589 2.72439 2.73260 2.73562 2.74811 2.74853 2.75668 2.76752 2.77841 2.78293 2.79673 2.79938 2.80729 2.81186 2.81522 2.81788 2.83650 2.84347 2.84893 2.87417 2.88024 2.89922 2.90566 2.90856 2.92468 2.92897 2.96816 2.97602 2.98956 3.03400 3.04648 3.04817 3.07160 3.13624 3.16507 3.17987 3.20508 3.21482 3.22355 3.24868 3.30196 3.31632 3.31794 3.38149 3.38958 3.40357 3.43148 3.47322 3.48553 3.48823 3.53978 3.54782 3.54859 3.58587 3.61937 3.64002 3.65683 3.74563 3.77658 3.80193 3.88102 3.95011 3.98308 3.98591 4.00642 4.03581 4.09386 4.10970 4.16289 4.20858 4.28305 4.42429 4.50029 4.71630 4.75604 4.80539 4.80886 23.43395 23.63899 23.71205 23.80922 23.85769 23.87195 23.89972 23.90234 23.90273 23.94482 23.97656 23.98171 24.00966 24.03739 24.06710 24.06786 24.07115 24.13461 24.14068 24.14365 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 0.645444 0.551953 0.295922 -0.254402 -0.294747 -0.472281 0.176707 -0.357728 0.160627 0.166680 1.523597 -0.819522 -0.819030 -0.449880 0.167079 -0.578016 0.166982 0.472144 0.157969 0.156551 0.539463 -0.220553 0.336913 -0.489931 0.177259 -0.320584 -0.338190 0.160609 0.166624 -0.481942 0.196589 0.166753 0.161617 0.174633 0.174690 1.00000 0.0368 0.0650 -0.3516 0.3595 -116.7816 -78.4906 -50.8852 -1.9393 0.1722 0.3739 -34.7291 3.5618 31.1673 -1.9393 0.1722 0.3739 -0.9109 -0.2064 39.3722 0.5768 0.4314 17.9933 1.0662 1.9070 -53.3811 -19.2433 -254.3345 -2019.1794 -4067.6848 -33.2279 -4.6508 19.5026 -2.1421 4.3086 13.2617 -490.4980 -972.6799 -1061.0953 3.3353 3.2936 -30.8753 GINC-KIMIK2227 EGARCIAP 2024-07-31T00:00:00.000 0 Ground state with non equilibrium solvation 1 1 Version=EM64L-G09RevD.01 HF=-771.1873699 RMSD=6.808e-10 Dipole=0.0123786,0.0243975,-0.1375947 Quadrupole=-25.8202599,2.6481317,23.1721282,-1.4417969,0.1279977,0.2780076 PG=C01 [X(C20H15)] 0 -0.0007907563 -0.0017393255 -0.0744631154 0 -0.0564672608 -1.1459174793 -0.9373627525 0 -0.0334984137 -0.6953921702 -2.3219823585 0 -0.1821911054 -2.5083254559 -0.6634418479 0 -0.100428071 -1.6169559391 -3.386077122 0 -0.2463111571 -3.3923059642 -1.7304101826 0 -0.2443761192 -2.8732600981 0.3539385175 0 -0.1988589217 -2.9542684059 -3.0816607672 0 -0.0839363814 -1.2764860319 -4.4150293014 0 -0.3438365358 -4.4542511182 -1.53332018 0 -0.0010543715 -0.0060981051 1.3765030295 0 -0.7507511297 0.9372465226 2.10077644 0 0.7454380446 -0.9539695679 2.0957848694 0 -0.7540500579 0.9235737556 3.4859808812 0 -1.3700523999 1.6539658629 1.572846819 0 0.7466889349 -0.9484040789 3.4824586779 0 1.3608947119 -1.671991697 1.5651551841 0 -0.0012900183 -0.0129066475 4.2034264092 0 -1.3578318808 1.6480932028 4.024001182 0 1.3433374316 -1.6813374508 4.0167511436 0 0.0561901661 1.1483781407 -0.9294076911 0 0.1798768752 2.509057696 -0.6459410124 0 0.0368365512 0.707298982 -2.3171010496 0 0.2461141881 3.4002845964 -1.7067132904 0 0.2386694927 2.8672902673 0.3740430739 0 0.1060684255 1.6361056621 -3.3747355883 0 0.2027645588 2.9713752316 -3.0610283435 0 0.0923680918 1.3024908173 -4.4059593037 0 0.3420604935 4.4609686459 -1.5021720141 0 0.0190209795 0.0070705176 5.7063216826 0 0.7214705291 0.76551473 6.0682814463 0 -0.9650534938 0.2534567046 6.1127083852 0 0.3316625809 -0.9562761428 6.1146875787 0 0.2598293883 3.7129863164 -3.8493681785 0 -0.2543733693 -3.6904869731 -3.875166221