Gaussian 16 GINC-NODO01 FUNES coments ES64L-G16RevC.02 13-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) def2SVP UwB97XD def2SVP FTS #p scrf(smd,solvent=acetonitrile) opt=(ts,noeigentest,calcfc) freq wB97xD/def2SVP nosymm SCF=(XQC) 196.1599 0 2 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-.7902,2.6299,-.6101;-.2421,-.146,-2.335;.4689,-.6356,-3.0057;-1.2528,.0358,-2.7067;.1168,.2417,-1.0801;1.4746,-.0457,-.5229;2.1567,-1.2261,-.8496;2.0889,.8675,.3467;3.4263,-1.4797,-.3315;1.6828,-1.9624,-1.5032;3.3592,.6159,.8616;1.5649,1.7874,.6184;4.0327,-.5592,.5238;3.9413,-2.4075,-.592;3.8255,1.3419,1.5319;5.0262,-.7598,.9317;-.83,.867,-.2206;-1.3892,2.0219,.081;-2.4,2.7565,.9196;-2.935,2.0812,1.6024;-1.9061,3.54,1.5167;-3.1383,3.2615,.2759;-1.5497,-.8178,1.1893;-1.0703,-1.5283,.5085;-2.9064,-.6675,1.0617;-3.4738,-.073,1.7849;-3.635,-1.2304,-.0658;-4.738,-1.055,-.049;-3.1325,-1.8528,-.9868;-.792,-.4427,2.4255;-1.2511,.4135,2.9409;-.7959,-1.2994,3.1214;.259,-.2091,2.207; /usr/local/CompChem/Gaussian/g16/g16 Output=alk_rad_iso_ts3.log chk=alk_rad_iso_ts3.chk Mem=57428MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt=(ts,noeigentest,calcfc) freq wB9 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 20 23 23 23 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 26 24 25 30 26 27 28 29 31 32 33 1.0982 1.0932 1.0921 1.3615 1.4956 1.4235 1.4019 1.4027 1.3945 1.0927 1.3936 1.093 1.3952 1.0927 1.3958 1.0926 1.0926 1.3181 2.3117 1.5048 1.0993 1.102 1.1021 2.228 1.0945 1.371 1.4976 1.0947 1.4557 1.1169 1.2199 1.0998 1.1038 1.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 19 17 17 17 24 24 25 23 23 26 20 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 20 23 23 23 23 23 23 25 25 25 26 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 23 23 17 19 19 20 21 22 21 22 22 26 24 25 30 25 30 30 26 27 27 25 28 29 29 31 32 33 32 33 33 117.8866 121.4304 120.6789 121.8734 120.4134 117.5997 121.1104 120.2298 118.6594 120.6299 119.7225 119.6398 120.71 119.4793 119.8102 120.2299 119.6649 120.1032 120.1563 119.7176 120.1261 119.6096 120.1927 120.1967 143.6319 104.7864 111.5248 96.2957 116.5379 147.1588 111.9068 110.3659 110.3758 108.5651 108.5571 106.9144 139.6899 87.5589 99.8716 99.4023 116.5282 117.0245 123.3719 120.7265 121.6737 117.5317 110.2179 114.9524 125.1599 119.8876 111.7527 108.9185 111.9088 107.8959 109.0911 107.0861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 18 21 22 19 17 17 24 24 30 30 17 17 17 24 24 24 25 25 25 23 27 23 23 26 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 20 20 20 26 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 26 26 27 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 26 26 25 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 20 20 28 29 28 29 -3.4106 -179.4449 177.3371 1.3029 -34.5124 145.7254 141.6285 -38.1337 -83.3557 99.8972 100.4443 -76.3028 179.5569 -1.4603 -0.6772 178.3056 -179.3783 0.3794 0.8537 -179.3886 0.16 179.6436 -178.8237 0.66 -0.5126 179.5572 179.7304 -0.1997 0.1952 179.8241 -179.2862 0.3427 -0.0201 -179.649 179.9097 0.2808 -4.0782 177.122 172.5406 -6.2592 -13.0298 -129.5391 103.9656 169.0431 52.5337 -73.9616 -178.3576 -57.3386 60.6266 0.3088 121.3279 -120.707 -23.9818 -146.0381 98.0813 12.5959 -95.4812 81.4437 172.3096 -10.7655 12.7698 -170.3052 76.6176 -164.2718 -46.0683 168.6805 -72.2088 45.9946 -31.8734 87.2372 -154.5593 67.9884 -109.0605 179.0426 -1.058 -3.9383 175.9612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. Berny optimization. saddle point Step number 27 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03430 0.00012 0.00125 0.00279 0.00371 0.00458 0.00567 0.00682 0.00857 0.01381 0.01429 0.01601 0.01773 0.01836 0.01913 0.02003 0.02196 0.02367 0.02441 0.02507 0.02564 0.02664 0.02748 0.02821 0.03005 0.03081 0.03477 0.04158 0.04251 0.04380 0.04569 0.05684 0.06170 0.07071 0.08013 0.08147 0.08536 0.10128 0.10241 0.10716 0.11019 0.11357 0.11439 0.11793 0.12109 0.12156 0.12313 0.12635 0.12688 0.13808 0.14056 0.14298 0.15519 0.17130 0.17797 0.18498 0.19260 0.19719 0.19895 0.22771 0.25173 0.28990 0.30339 0.31044 0.32908 0.33307 0.33704 0.33946 0.34133 0.34166 0.34391 0.34580 0.34733 0.35015 0.35120 0.36077 0.36281 0.36347 0.36419 0.36443 0.36543 0.36666 0.36984 0.37452 0.43109 0.43930 0.48856 0.49007 0.49786 0.52513 0.55585 0.64155 0.83812 2.681386363e-12 0.00000000e+00 Linear search 1 2 0.00066937 0.00000022 0.00000016 0.00000004 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 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 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 2.08501 2.06619 2.06463 2.56561 2.82452 2.70460 2.65001 2.65012 2.63480 2.06487 2.63428 2.06550 2.63698 2.06485 2.63734 2.06485 2.06470 2.49697 4.41247 2.83178 2.07215 2.08337 2.08118 4.39047 2.06824 2.59284 2.82875 2.06815 2.75062 2.11052 2.30566 2.07621 2.08575 2.07590 2.05568 2.12071 2.10678 2.12680 2.09850 2.05638 2.11196 2.10056 2.07059 2.10573 2.08795 2.08931 2.10691 2.08489 2.09135 2.09827 2.08852 2.09634 2.09720 2.08955 2.09643 2.08754 2.09769 2.09793 2.42169 1.80411 2.05665 2.01574 2.01099 2.25632 1.96495 1.92864 1.91790 1.89580 1.89130 1.86197 2.66187 1.49812 1.77038 1.75229 2.02573 2.03024 2.16581 2.11132 2.11917 2.05228 1.76391 2.00623 2.18444 2.09251 1.96129 1.89017 1.95319 1.88187 1.90684 1.86662 -0.05646 -3.13786 3.09119 0.00979 -0.61752 2.53675 2.46527 -0.66364 -1.22616 1.96047 1.97323 -1.12332 3.13917 -0.02350 -0.01489 3.10562 -3.13670 -0.00323 0.01728 -3.13244 0.00455 3.13581 -3.11595 0.01532 -0.00932 3.13354 3.14042 0.00010 0.00371 3.13785 -3.12751 0.00663 -0.00134 -3.13548 3.13898 0.00484 -0.13849 3.02185 2.95355 -0.16930 0.09859 -1.92198 2.12353 -3.00943 1.25319 -0.98449 2.98446 -1.17551 0.87464 -0.17584 1.94737 -2.28566 -0.34054 -2.48230 1.78445 0.45209 -1.69406 1.41554 3.00185 -0.17174 0.24422 -2.92936 1.44769 -2.75862 -0.70537 3.02692 -1.17940 0.87386 -0.49954 1.57733 -2.65260 0.93308 -2.17771 -3.12532 0.02069 -0.01467 3.13134 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00015 -0.00018 -0.00019 -0.00010 -0.00033 -0.00006 -0.00029 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00005 0.00008 0.00031 0.00033 -0.00051 -0.00051 -0.00050 -0.00068 -0.00068 -0.00067 0.00064 0.00060 0.00060 0.00062 0.00058 0.00058 -0.00201 -0.00197 -0.00198 0.00140 -0.00007 -0.00008 -0.00005 -0.00006 -0.00012 -0.00013 -0.00057 -0.00056 -0.00055 -0.00064 -0.00064 -0.00062 -0.00057 -0.00057 -0.00055 0.00021 0.00022 -0.00005 -0.00007 -0.00006 -0.00008 2.08501 2.06619 2.06463 2.56560 2.82452 2.70462 2.65001 2.65012 2.63480 2.06487 2.63428 2.06550 2.63698 2.06485 2.63734 2.06485 2.06470 2.49697 4.41246 2.83177 2.07213 2.08337 2.08118 4.39015 2.06823 2.59284 2.82876 2.06815 2.75062 2.11052 2.30566 2.07622 2.08575 2.07590 2.05569 2.12070 2.10678 2.12680 2.09853 2.05635 2.11197 2.10056 2.07060 2.10573 2.08794 2.08932 2.10691 2.08489 2.09136 2.09827 2.08852 2.09634 2.09720 2.08955 2.09643 2.08754 2.09769 2.09793 2.42167 1.80403 2.05676 2.01573 2.01098 2.25634 1.96493 1.92862 1.91792 1.89579 1.89133 1.86197 2.66173 1.49809 1.77043 1.75221 2.02574 2.03026 2.16581 2.11133 2.11918 2.05225 1.76383 2.00623 2.18444 2.09251 1.96129 1.89019 1.95316 1.88186 1.90685 1.86664 -0.05649 -3.13785 3.09115 0.00979 -0.61767 2.53660 2.46509 -0.66383 -1.22626 1.96014 1.97317 -1.12362 3.13918 -0.02348 -0.01487 3.10566 -3.13671 -0.00324 0.01726 -3.13246 0.00454 3.13581 -3.11597 0.01530 -0.00932 3.13354 3.14043 0.00010 0.00370 3.13785 -3.12752 0.00662 -0.00133 -3.13547 3.13899 0.00485 -0.13844 3.02193 2.95385 -0.16897 0.09808 -1.92249 2.12303 -3.01011 1.25250 -0.98516 2.98511 -1.17491 0.87524 -0.17522 1.94795 -2.28508 -0.34255 -2.48426 1.78247 0.45349 -1.69413 1.41546 3.00180 -0.17180 0.24410 -2.92950 1.44712 -2.75919 -0.70592 3.02628 -1.18003 0.87324 -0.50011 1.57676 -2.65315 0.93329 -2.17749 -3.12537 0.02062 -0.01473 3.13125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002988 0.000669 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.537404e-09 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 20 23 23 23 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 26 24 25 30 26 27 28 29 31 32 33 1.1033 1.0934 1.0926 1.3577 1.4947 1.4312 1.4023 1.4024 1.3943 1.0927 1.394 1.093 1.3954 1.0927 1.3956 1.0927 1.0926 1.3213 2.335 1.4985 1.0965 1.1025 1.1013 2.3233 1.0945 1.3721 1.4969 1.0944 1.4556 1.1168 1.2201 1.0987 1.1037 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 19 17 17 17 24 24 25 23 23 26 20 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 20 23 23 23 23 23 23 25 25 25 26 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 23 23 17 19 19 20 21 22 21 22 22 26 24 25 30 25 30 30 26 27 27 25 28 29 29 31 32 33 32 33 33 117.7817 121.5077 120.7097 121.8569 120.2353 117.8218 121.0065 120.3534 118.6362 120.6497 119.6305 119.7089 120.7173 119.4554 119.8257 120.2221 119.6636 120.1116 120.1607 119.7226 120.1167 119.6072 120.1887 120.2026 138.7525 103.3679 117.8375 115.4936 115.2211 129.2775 112.5831 110.5028 109.8878 108.6212 108.3635 106.6832 152.5137 85.8361 101.4353 100.3986 116.0658 116.3243 124.0916 120.9697 121.4194 117.5867 101.0644 114.9485 125.159 119.8921 112.3737 108.2985 111.9094 107.8231 109.2539 106.9496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 18 21 22 19 17 17 24 24 30 30 17 17 17 24 24 24 25 25 25 23 27 23 23 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 20 20 20 26 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 26 26 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 26 26 25 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 20 20 28 29 28 -3.2347 -179.7862 177.1123 0.5608 -35.3815 145.3452 141.2497 -38.0236 -70.2538 112.3266 113.058 -64.3616 179.8615 -1.3464 -0.853 177.9391 -179.7197 -0.185 0.9899 -179.4754 0.2606 179.6687 -178.5306 0.8776 -0.5342 179.5385 179.9329 0.0055 0.2126 179.7854 -179.1929 0.38 -0.0769 -179.6497 179.8501 0.2774 -7.9351 173.1392 169.2257 -9.7 5.6488 -110.1214 121.6691 -172.4276 71.8023 -56.4072 170.9972 -67.352 50.113 -10.0747 111.5761 -130.9589 -19.5117 -142.2251 102.2413 25.9028 -97.0627 81.1043 171.9932 -9.8397 13.9928 -167.8401 82.9466 -158.0575 -40.4145 173.4295 -67.5745 50.0684 -28.6215 90.3744 -151.9826 53.4617 -124.7735 -179.0674 1.1856 -0.8407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0249404573 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-.7902,2.6299,-.6101;-.2421,-.146,-2.335;.4689,-.6356,-3.0057;-1.2528,.0358,-2.7067;.1168,.2417,-1.0801;1.4746,-.0457,-.5229;2.1567,-1.2261,-.8496;2.0889,.8675,.3466;3.4263,-1.4797,-.3315;1.6828,-1.9624,-1.5032;3.3592,.6159,.8616;1.5649,1.7874,.6184;4.0326,-.5592,.5238;3.9413,-2.4075,-.592;3.8255,1.3419,1.5319;5.0262,-.7598,.9317;-.83,.867,-.2206;-1.3892,2.0219,.081;-2.4,2.7565,.9196;-2.935,2.0811,1.6024;-1.9061,3.54,1.5167;-3.1383,3.2615,.2759;-1.5497,-.8178,1.1893;-1.0703,-1.5283,.5085;-2.9064,-.6675,1.0617;-3.4738,-.073,1.7849;-3.635,-1.2304,-.0658;-4.738,-1.055,-.049;-3.1325,-1.8528,-.9868;-.792,-.4427,2.4255;-1.2511,.4135,2.9409;-.7959,-1.2994,3.1214;.259,-.2091,2.207; 0.000000 3.313756 0.000000 4.241135 1.093190 0.000000 3.367278 1.092119 1.872061 0.000000 2.597503 1.361543 2.145036 2.136330 0.000000 3.506515 2.498197 2.742908 3.494920 1.495561 0.000000 4.859019 3.021153 2.801032 4.082404 2.523620 1.401906 0.000000 3.508607 3.694867 4.015171 4.602336 2.513255 1.402654 2.412249 0.000000 5.894454 4.387463 4.075469 5.461882 3.804736 2.429384 1.394471 2.785299 0.000000 5.291768 2.774305 2.343362 3.749589 2.736704 2.162942 1.092698 3.405250 2.155377 0.000000 4.841438 4.875266 4.987542 5.860016 3.797816 2.430271 2.786969 1.393627 2.412345 3.879500 0.000000 2.786591 3.965560 4.495075 4.697158 2.714974 2.161259 3.403925 1.093013 3.878301 4.310078 2.156706 0.000000 5.891973 5.159182 5.016294 6.223041 4.306696 2.811181 2.418735 2.417636 1.395218 3.405853 1.395824 3.406667 0.000000 6.911005 5.064894 4.585034 6.117207 4.677898 3.415725 2.155616 3.877903 1.092661 2.475671 3.404791 4.970893 2.160971 0.000000 5.248993 5.806243 5.980527 6.742471 4.667729 3.416785 3.879590 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5.544428 4.937836 1.098518 1.791600 1.769719 0.000000 0.7024799 0.3703465 0.3295173 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 325 325 325 325 325 MxSgAt= 33 MxSgA2= 33. 1 0.8175 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9947 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4621335559. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47895 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 1.51D-01 1.04D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 1.50D-02 2.42D-02. 96 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 4.15D-04 4.41D-03. 96 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 9.99D-06 6.34D-04. 96 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 1.66D-07 7.75D-05. 96 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 1.69D-09 3.36D-06. 96 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 1.57D-11 3.37D-07. 62 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 1.35D-13 2.40D-08. 8 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 1.10D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 742 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 207.789 -13.042 183.479 9.422 30.472 180.659 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.02077 0.07019 -0.00524 -0.00535 -0.03193 0.01291 -0.00677 -0.00703 0.00291 0.00039 0.00283 0.00034 -0.00360 -0.00015 -0.00017 0.00031 0.20922 -0.03215 0.01621 0.00158 -0.00150 -0.00157 -0.04151 0.00644 0.05432 -0.00424 -0.01743 -0.00036 0.04178 0.01360 -0.00043 -0.00265 -0.00139 92.83955 78.90817 -23.42231 -23.92909 -35.89683 14.51666 -7.61352 -7.90366 3.26601 1.72939 3.18572 1.52076 -4.05099 -0.69105 -0.77793 1.38475 235.20319 -36.13895 18.22632 7.05009 -6.72346 -7.03088 -46.66737 28.77388 61.06982 -18.96346 -19.59729 -1.59647 -25.32570 15.28832 -1.91310 -11.83727 -6.20077 33.12746 28.15640 -8.35766 -8.53849 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0.000053069 0.000055830 0.000074002 0.000015809 0.000053339 0.000037042 0.000035374 0.000060926 0.024858620 0.005902080 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.8209 0.8226 0.8213 0.8227 0.8209 0.8220 0.8219 0.8234 0.8224 0.8218 0.8224 0.8219 0.8221 0.8219 0.8224 0.8224 0.8219 0.8220 0.8222 0.8222 0.8215 0.8219 0.8221 0.8220 0.8220 open 1 1 1 -656.242793669389 -656.242824240977 -0.000030571588 -656.242826211696 -0.000001970719 -656.242826282930 -0.000000071234 -656.242826329352 -0.000000046422 -656.242826331084 -0.000000001733 -656.242826331557 -0.000000000472 -656.242826331668 -0.000000000112 -656.242826331739 -0.000000000070 -656.242826331766 -0.000000000028 -656.242826331764 0.000000000002 -656.242826332 11 0.8220 6.488212495125e+02 -3.578963881671e+03 1.244945066674e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526982793 LenY= 7526876727 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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2.04946 2.05580 2.05960 2.07061 2.07937 2.08395 2.09917 2.10608 2.13502 2.16355 2.18266 2.19497 2.21542 2.23458 2.24092 2.24506 2.26563 2.28602 2.30565 2.32232 2.32697 2.33422 2.36510 2.37034 2.38802 2.39328 2.39945 2.41309 2.43308 2.44428 2.44731 2.46345 2.50436 2.51674 2.54562 2.57921 2.59273 2.59989 2.60643 2.64231 2.66523 2.67456 2.70006 2.70479 2.71874 2.72629 2.73363 2.73585 2.77194 2.81609 2.82097 2.82175 2.84685 2.85835 2.88465 2.89180 2.95065 2.95632 2.96551 2.98222 3.01007 3.02456 3.06683 3.07411 3.09114 3.13222 3.17696 3.20734 3.21541 3.22762 3.23828 3.24386 3.32138 3.42724 3.58339 3.71196 3.72825 -2.01141345e-04 1.26464065e+00 1.11625317e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0005 3.2144 2.8372 4.2875 -84.6976 -95.8042 -90.8870 -9.6308 -2.3822 0.5617 5.7653 -5.3413 -0.4241 -9.6308 -2.3822 0.5617 -3.2509 47.0809 -29.0967 16.3534 1.0584 17.4378 -0.5733 8.0154 -1.7461 12.9517 -2719.7699 -1226.9251 -948.4656 98.3422 148.8937 58.4493 -96.9269 92.5075 -84.0146 -668.7794 -657.3904 -377.5034 -24.7010 3.3974 35.3521 0 -656.2428263 0.822027 0. 0.753641 9.803E-9 2.186E-6 4.2863937,-3.9710908,-0.3153029,-7.1602858,-1.7711309,0.4176065 C01 [X(C15H17O1)] -0.0002011 1.2646407 1.1162532 -0.000003278 -0.000000520 -0.000001216 -0.000000224 -0.000001380 -0.000000431 -0.000002351 -0.000000565 -0.000000271 -0.000003346 -0.000002373 0.000001087 -0.000001400 -0.000000451 -0.000002484 -0.000001139 0.000000441 -0.000000661 0.000000595 0.000000591 -0.000001183 -0.000001325 0.000001521 -0.000001839 0.000000281 0.000001827 -0.000002298 -0.000000318 0.000000057 -0.000000683 0.000000739 0.000002075 -0.000002613 -0.000000676 0.000001872 -0.000002732 0.000000903 0.000003321 -0.000002623 0.000001038 0.000002128 -0.000002004 0.000000586 0.000003241 -0.000003554 0.000001399 0.000003542 -0.000003542 0.000002724 0.000000169 0.000006000 -0.000006699 -0.000001865 0.000000117 -0.000004438 -0.000002948 0.000000810 0.000006149 -0.000000843 -0.000001099 -0.000001212 -0.000000964 0.000001254 -0.000001172 -0.000000374 0.000001289 0.000003130 -0.000002381 0.000003795 0.000001441 0.000000241 0.000000259 -0.000001154 -0.000001678 0.000001898 0.000000900 -0.000002203 0.000003877 0.000000921 -0.000001581 0.000002767 0.000000877 -0.000003169 0.000003780 -0.000001046 -0.000001794 0.000002716 0.000001701 0.000001715 -0.000000417 0.000000788 0.000001278 0.000000614 0.000002919 0.000000546 0.000000787 0.000002688 0.000000521 -0.000001398 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-.9396,3.0688,-.681;-.3052,.1604,-2.3969;.3647,-.3461,-3.097;-1.2872,.4681,-2.7638;.065,.4091,-1.1146;1.3759,-.056,-.5676;1.9332,-1.2786,-.9689;2.067,.721,.3734;3.158,-1.7039,-.456;1.3924,-1.9128,-1.6755;3.2929,.2973,.8842;1.6406,1.6723,.7021;3.843,-.9167,.4704;3.5748,-2.6621,-.7757;3.821,.9192,1.6111;4.8011,-1.2522,.8746;-.8355,1.0701,-.2198;-1.3561,2.2715,-.0421;-2.4178,2.7126,.919;-2.9108,1.8697,1.4179;-1.9904,3.3762,1.6887;-3.1846,3.2978,.3874;-1.3686,-.5899,1.3334;-.6239,-1.2021,.8153;-2.6804,-.8434,1.0211;-3.4939,-.3732,1.5823;-3.0417,-1.7128,-.089;-4.1396,-1.831,-.2567;-2.25,-2.2966,-.8107;-.9201,.0707,2.5996;-1.6763,.7579,3.0034;-.7391,-.7138,3.3545;.0267,.6117,2.4666; Gaussian 16 GINC-NODO01 FUNES coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-.9396,3.0688,-.681;-.3052,.1604,-2.3969;.3647,-.3461,-3.097;-1.2872,.4681,-2.7638;.065,.4091,-1.1146;1.3759,-.056,-.5676;1.9332,-1.2786,-.9689;2.067,.721,.3734;3.158,-1.7039,-.456;1.3924,-1.9128,-1.6755;3.2929,.2973,.8842;1.6406,1.6723,.7021;3.843,-.9167,.4704;3.5748,-2.6621,-.7757;3.821,.9192,1.6111;4.8011,-1.2522,.8746;-.8355,1.0701,-.2198;-1.3561,2.2715,-.0421;-2.4178,2.7126,.919;-2.9108,1.8697,1.4179;-1.9904,3.3762,1.6887;-3.1846,3.2978,.3874;-1.3686,-.5899,1.3334;-.6239,-1.2021,.8153;-2.6804,-.8434,1.0211;-3.4939,-.3732,1.5823;-3.0417,-1.7128,-.089;-4.1396,-1.831,-.2567;-2.25,-2.2966,-.8107;-.9201,.0707,2.5996;-1.6763,.7579,3.0034;-.7391,-.7138,3.3545;.0267,.6117,2.4666; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_iso_ts3.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 20 23 23 23 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 26 24 25 30 26 27 28 29 31 32 33 1.1033 1.0934 1.0926 1.3577 1.4947 1.4312 1.4023 1.4024 1.3943 1.0927 1.394 1.093 1.3954 1.0927 1.3956 1.0927 1.0926 1.3213 2.335 1.4985 1.0965 1.1025 1.1013 2.3233 1.0945 1.3721 1.4969 1.0944 1.4556 1.1168 1.2201 1.0987 1.1037 1.0985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 19 17 17 17 24 24 25 23 23 26 20 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 20 23 23 23 23 23 23 25 25 25 26 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 23 23 17 19 19 20 21 22 21 22 22 26 24 25 30 25 30 30 26 27 27 25 28 29 29 31 32 33 32 33 33 117.7817 121.5077 120.7097 121.8569 120.2353 117.8218 121.0065 120.3534 118.6362 120.6497 119.6305 119.7089 120.7173 119.4554 119.8257 120.2221 119.6636 120.1116 120.1607 119.7226 120.1167 119.6072 120.1887 120.2026 138.7525 103.3679 117.8375 115.4936 115.2211 129.2775 112.5831 110.5028 109.8878 108.6212 108.3635 106.6832 152.5137 85.8361 101.4353 100.3986 116.0658 116.3243 124.0916 120.9697 121.4194 117.5867 101.0644 114.9485 125.159 119.8921 112.3737 108.2985 111.9094 107.8231 109.2539 106.9496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 18 21 22 19 17 17 24 24 30 30 17 17 17 24 24 24 25 25 25 23 27 23 23 26 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 20 20 20 26 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 26 26 27 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 26 26 25 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 20 20 28 29 28 29 -3.2347 -179.7862 177.1123 0.5608 -35.3815 145.3452 141.2497 -38.0236 -70.2538 112.3266 113.058 -64.3616 179.8615 -1.3464 -0.853 177.9391 -179.7197 -0.185 0.9899 -179.4754 0.2606 179.6687 -178.5306 0.8776 -0.5342 179.5385 179.9329 0.0055 0.2126 179.7854 -179.1929 0.38 -0.0769 -179.6497 179.8501 0.2774 -7.9351 173.1392 169.2257 -9.7 5.6488 -110.1214 121.6691 -172.4276 71.8023 -56.4072 170.9972 -67.352 50.113 -10.0747 111.5761 -130.9589 -19.5117 -142.2251 102.2413 25.9028 -97.0627 81.1043 171.9932 -9.8397 13.9928 -167.8401 82.9466 -158.0575 -40.4145 173.4295 -67.5745 50.0684 -28.6215 90.3744 -151.9826 53.4617 -124.7735 -179.0674 1.1856 -0.8407 179.4124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03364 0.00027 0.00131 0.00306 0.00349 0.00460 0.00590 0.00625 0.00830 0.01304 0.01393 0.01690 0.01780 0.01834 0.01922 0.02061 0.02278 0.02421 0.02480 0.02540 0.02641 0.02795 0.02837 0.02988 0.03008 0.03080 0.03684 0.04094 0.04180 0.04334 0.04452 0.05836 0.06339 0.07168 0.08123 0.08663 0.09234 0.10144 0.10562 0.10734 0.11046 0.11158 0.11308 0.11679 0.12019 0.12124 0.12202 0.12419 0.12608 0.13972 0.14515 0.14739 0.15465 0.17677 0.18138 0.18544 0.19224 0.19726 0.19896 0.23002 0.24238 0.29936 0.30410 0.31140 0.32838 0.33230 0.33842 0.33888 0.33992 0.34028 0.34377 0.34846 0.35028 0.35092 0.35516 0.36110 0.36309 0.36375 0.36422 0.36437 0.36556 0.36586 0.36936 0.37112 0.42964 0.43781 0.48798 0.48965 0.49158 0.52437 0.56621 0.63675 0.83668 R19 A25 A37 D59 D70 1 0.86590 0.20173 0.14222 0.12014 0.11354 A26 D69 D68 D60 D71 Angle between quadratic step and forces= 71.99 degrees. 1 2 0.00042630 0.00000008 0.00000005 0.00000001 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 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 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 2.08501 2.06619 2.06463 2.56561 2.82452 2.70460 2.65001 2.65012 2.63480 2.06487 2.63428 2.06550 2.63698 2.06485 2.63734 2.06485 2.06470 2.49697 4.41247 2.83178 2.07215 2.08337 2.08118 4.39047 2.06824 2.59284 2.82875 2.06815 2.75062 2.11052 2.30566 2.07621 2.08575 2.07590 2.05568 2.12071 2.10678 2.12680 2.09850 2.05638 2.11196 2.10056 2.07059 2.10573 2.08795 2.08931 2.10691 2.08489 2.09135 2.09827 2.08852 2.09634 2.09720 2.08955 2.09643 2.08754 2.09769 2.09793 2.42169 1.80411 2.05665 2.01574 2.01099 2.25632 1.96495 1.92864 1.91790 1.89580 1.89130 1.86197 2.66187 1.49812 1.77038 1.75229 2.02573 2.03024 2.16581 2.11132 2.11917 2.05228 1.76391 2.00623 2.18444 2.09251 1.96129 1.89017 1.95319 1.88187 1.90684 1.86662 -0.05646 -3.13786 3.09119 0.00979 -0.61752 2.53675 2.46527 -0.66364 -1.22616 1.96047 1.97323 -1.12332 3.13917 -0.02350 -0.01489 3.10562 -3.13670 -0.00323 0.01728 -3.13244 0.00455 3.13581 -3.11595 0.01532 -0.00932 3.13354 3.14042 0.00010 0.00371 3.13785 -3.12751 0.00663 -0.00134 -3.13548 3.13898 0.00484 -0.13849 3.02185 2.95355 -0.16930 0.09859 -1.92198 2.12353 -3.00943 1.25319 -0.98449 2.98446 -1.17551 0.87464 -0.17584 1.94737 -2.28566 -0.34054 -2.48230 1.78445 0.45209 -1.69406 1.41554 3.00185 -0.17174 0.24422 -2.92936 1.44769 -2.75862 -0.70537 3.02692 -1.17940 0.87386 -0.49954 1.57733 -2.65260 0.93308 -2.17771 -3.12532 0.02069 -0.01467 3.13134 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00024 -0.00003 -0.00004 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 -0.00002 0.00000 -0.00000 -0.00052 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 0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00003 -0.00001 0.00004 0.00000 0.00019 -0.00001 0.00008 -0.00010 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00005 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00005 -0.00006 -0.00006 -0.00007 -0.00005 -0.00016 -0.00004 -0.00015 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00008 0.00014 0.00019 0.00025 -0.00039 -0.00040 -0.00037 -0.00046 -0.00048 -0.00045 0.00006 0.00001 0.00002 -0.00000 -0.00005 -0.00004 -0.00027 -0.00022 -0.00024 -0.00005 -0.00002 0.00001 -0.00005 -0.00002 -0.00010 -0.00007 -0.00035 -0.00035 -0.00034 -0.00042 -0.00041 -0.00040 -0.00037 -0.00037 -0.00035 0.00026 0.00024 -0.00003 -0.00004 -0.00000 -0.00001 2.08501 2.06619 2.06463 2.56560 2.82452 2.70462 2.65001 2.65012 2.63480 2.06487 2.63428 2.06550 2.63698 2.06485 2.63734 2.06485 2.06470 2.49697 4.41247 2.83177 2.07213 2.08337 2.08118 4.38996 2.06824 2.59285 2.82876 2.06815 2.75063 2.11052 2.30566 2.07622 2.08575 2.07590 2.05568 2.12071 2.10678 2.12680 2.09853 2.05635 2.11197 2.10056 2.07059 2.10573 2.08795 2.08931 2.10691 2.08489 2.09135 2.09827 2.08852 2.09634 2.09720 2.08955 2.09643 2.08754 2.09769 2.09793 2.42168 1.80409 2.05669 2.01574 2.01100 2.25631 1.96490 1.92863 1.91793 1.89579 1.89134 1.86197 2.66206 1.49811 1.77046 1.75218 2.02574 2.03026 2.16579 2.11131 2.11919 2.05226 1.76385 2.00623 2.18444 2.09251 1.96128 1.89018 1.95317 1.88187 1.90685 1.86663 -0.05649 -3.13788 3.09116 0.00977 -0.61758 2.53669 2.46521 -0.66371 -1.22621 1.96031 1.97320 -1.12347 3.13918 -0.02348 -0.01487 3.10565 -3.13671 -0.00325 0.01726 -3.13246 0.00455 3.13581 -3.11596 0.01531 -0.00932 3.13354 3.14043 0.00011 0.00370 3.13784 -3.12752 0.00663 -0.00134 -3.13548 3.13899 0.00485 -0.13842 3.02199 2.95374 -0.16904 0.09820 -1.92238 2.12316 -3.00989 1.25271 -0.98494 2.98453 -1.17550 0.87466 -0.17584 1.94732 -2.28570 -0.34081 -2.48252 1.78421 0.45204 -1.69408 1.41554 3.00180 -0.17175 0.24412 -2.92943 1.44734 -2.75898 -0.70571 3.02650 -1.17981 0.87345 -0.49991 1.57697 -2.65295 0.93335 -2.17747 -3.12535 0.02066 -0.01468 3.13133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002110 0.000426 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.108407e-09 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 20 23 23 23 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 26 24 25 30 26 27 28 29 31 32 33 1.1033 1.0934 1.0926 1.3577 1.4947 1.4312 1.4023 1.4024 1.3943 1.0927 1.394 1.093 1.3954 1.0927 1.3956 1.0927 1.0926 1.3213 2.335 1.4985 1.0965 1.1025 1.1013 2.3233 1.0945 1.3721 1.4969 1.0944 1.4556 1.1168 1.2201 1.0987 1.1037 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 19 17 17 17 24 24 25 23 23 26 20 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 20 23 23 23 23 23 23 25 25 25 26 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 23 23 17 19 19 20 21 22 21 22 22 26 24 25 30 25 30 30 26 27 27 25 28 29 29 31 32 33 32 33 33 117.7817 121.5077 120.7097 121.8569 120.2353 117.8218 121.0065 120.3534 118.6362 120.6497 119.6305 119.7089 120.7173 119.4554 119.8257 120.2221 119.6636 120.1116 120.1607 119.7226 120.1167 119.6072 120.1887 120.2026 138.7525 103.3679 117.8375 115.4936 115.2211 129.2775 112.5831 110.5028 109.8878 108.6212 108.3635 106.6832 152.5137 85.8361 101.4353 100.3986 116.0658 116.3243 124.0916 120.9697 121.4194 117.5867 101.0644 114.9485 125.159 119.8921 112.3737 108.2985 111.9094 107.8231 109.2539 106.9496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 18 21 22 19 17 17 24 24 30 30 17 17 17 24 24 24 25 25 25 23 27 23 23 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 20 20 20 26 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 26 26 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 26 26 25 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 20 20 28 29 28 -3.2347 -179.7862 177.1123 0.5608 -35.3815 145.3452 141.2497 -38.0236 -70.2538 112.3266 113.058 -64.3616 179.8615 -1.3464 -0.853 177.9391 -179.7197 -0.185 0.9899 -179.4754 0.2606 179.6687 -178.5306 0.8776 -0.5342 179.5385 179.9329 0.0055 0.2126 179.7854 -179.1929 0.38 -0.0769 -179.6497 179.8501 0.2774 -7.9351 173.1392 169.2257 -9.7 5.6488 -110.1214 121.6691 -172.4276 71.8023 -56.4072 170.9972 -67.352 50.113 -10.0747 111.5761 -130.9589 -19.5117 -142.2251 102.2413 25.9028 -97.0627 81.1043 171.9932 -9.8397 13.9928 -167.8401 82.9466 -158.0575 -40.4145 173.4295 -67.5745 50.0684 -28.6215 90.3744 -151.9826 53.4617 -124.7735 -179.0674 1.1856 -0.8407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0255188267 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 3.435924 0.000000 4.381778 1.093382 0.000000 3.350037 1.092557 1.871567 0.000000 2.875919 1.357661 2.142500 2.133532 0.000000 3.890816 2.493864 2.739505 3.491477 1.494669 0.000000 5.218793 3.020019 2.803372 4.079712 2.521905 1.402323 0.000000 3.957643 3.689982 4.010040 4.599635 2.513797 1.402385 2.412087 0.000000 6.294402 4.385945 4.076926 5.459275 3.803340 2.429820 1.394278 2.785432 0.000000 5.589594 2.774972 2.351901 3.746144 2.732787 2.162315 1.092681 3.404410 2.155931 0.000000 5.295672 4.871372 4.983808 5.857835 3.798237 2.430450 2.786769 1.394002 2.412323 3.879214 0.000000 3.243523 3.959244 4.487226 4.694114 2.716295 2.160761 3.403744 1.093014 3.878442 4.308969 2.157210 0.000000 6.331113 5.156482 5.015078 6.220714 4.306216 2.811564 2.418656 2.417839 1.395428 3.406254 1.395622 3.406916 0.000000 7.295949 5.064449 4.588760 6.114687 4.676067 3.416138 2.155439 3.878038 1.092673 2.476618 3.404806 4.971042 2.161260 0.000000 5.704102 5.802119 5.976026 6.740659 4.668662 3.416953 3.879428 2.155822 3.404839 4.971854 1.092672 2.479375 2.161487 4.310747 0.000000 7.351552 6.226717 6.022984 7.298267 5.398807 3.904156 3.409358 3.408811 2.162014 4.307940 2.162337 4.309356 1.092593 2.493026 2.493529 0.000000 2.053842 2.418372 3.424110 2.653026 1.431215 2.505839 3.707193 2.982916 4.868140 3.997552 4.342691 2.709851 5.129529 5.804170 5.005699 6.193639 0.000000 1.103337 3.332583 4.375554 3.265680 2.576443 3.627269 4.927655 3.780726 6.029282 5.265995 5.134984 3.145321 6.120301 7.013671 5.600316 7.153121 1.321339 0.000000 2.207247 4.687429 5.764240 4.458589 3.950424 4.926209 6.198848 4.937360 7.244748 6.530243 6.200555 4.195261 7.250633 8.226220 6.528247 8.236150 2.549221 1.498515 0.000000 3.119068 4.925766 6.001898 4.699664 4.171556 5.101578 6.250836 5.214240 7.287822 6.511080 6.422018 4.611533 7.367213 8.210447 6.801263 8.337507 2.761925 2.170245 1.096534 0.000000 2.610354 5.465620 6.504216 5.364326 4.570151 5.310606 6.642642 5.024152 7.544088 7.122834 6.167616 4.130479 7.344530 8.573507 6.309909 8.258849 3.208442 2.149017 1.102471 1.786016 0.000000 2.496821 5.087893 6.165785 4.640856 4.600033 5.740919 6.998235 5.849691 8.121402 7.235699 7.155910 5.101362 8.194907 9.086367 7.498864 9.203829 3.293898 2.140385 1.101311 1.782185 1.767894 0.000000 4.198519 3.950772 4.763625 4.232352 3.007621 3.380997 4.083722 3.800405 4.993298 4.292661 4.766347 3.817189 5.292705 5.760156 5.411648 6.222064 2.334978 3.174824 3.489868 2.904322 4.030208 4.393940 0.000000 4.536366 3.503646 4.124998 4.004854 2.606681 2.687948 3.118939 3.336809 4.021272 3.282463 4.194523 3.660945 4.489317 4.721413 4.988989 5.425548 2.505764 3.651956 4.307423 3.876718 4.857038 5.195102 1.094463 0.000000 4.607906 4.281547 5.145727 4.241022 3.696910 4.426916 5.043286 5.040258 6.083497 5.000319 6.082730 5.010098 6.547035 6.757460 6.761828 7.494057 2.933439 3.547773 3.567179 2.751654 4.327441 4.219640 1.372073 2.097646 0.000000 4.847088 5.126976 6.065040 4.946228 4.533288 5.332684 6.064775 5.794980 7.083275 6.071202 6.855430 5.596566 7.440575 7.795195 7.428215 8.371377 3.521049 3.768714 3.334723 2.323338 4.041038 3.872944 2.150756 3.084174 1.094417 0.000000 5.256720 4.040272 4.745491 3.871575 3.899527 4.742351 5.070794 5.677680 6.210596 4.713711 6.716753 5.831683 6.953192 6.719469 7.544147 7.915214 3.553772 4.326436 4.581435 3.888722 5.492091 5.035211 2.466471 2.631414 1.455568 2.189026 0.000000 5.867521 4.821623 5.528118 4.439231 4.840709 5.802408 6.139296 6.740236 7.301385 5.711629 7.814880 6.826585 8.067629 7.776333 8.626828 9.030516 4.397138 4.962264 4.999111 4.243763 5.959716 5.256553 3.427410 3.728874 2.176559 2.433886 1.116840 0.000000 5.524652 3.512119 3.983469 3.519226 3.573896 4.269306 4.308205 5.398561 5.451925 3.763312 6.350163 5.759975 6.377348 5.836346 7.284439 7.324548 3.699329 4.717787 5.302139 4.770932 6.204454 5.797126 2.878734 2.546750 2.377536 3.312559 1.220104 2.023412 0.000000 4.444169 5.034935 5.854521 5.390572 3.857430 3.913892 4.764023 3.781689 5.395985 5.249616 4.554430 3.566833 5.309975 6.250178 4.916780 6.120250 2.992426 3.465801 3.470911 2.931819 3.591848 4.520558 1.496912 2.211702 2.534915 2.802941 3.861421 4.705314 4.359255 0.000000 4.411075 5.603536 6.526804 5.787528 4.484565 4.767629 5.740635 4.574974 6.434157 6.200138 5.421804 4.139316 6.299496 7.317907 5.673184 7.108368 3.345631 3.415913 2.952225 2.296484 2.946650 3.945785 2.167926 3.120403 2.738888 2.569520 4.187001 4.837132 4.919985 1.098685 0.000000 5.534741 5.833574 6.555547 6.255447 4.677611 4.504279 5.113851 4.338141 5.539590 5.592995 4.835418 4.288508 5.418012 6.282003 5.147849 6.093684 3.995882 4.563946 4.526658 3.891211 4.590116 5.556726 2.120481 2.588318 3.038103 3.293301 4.261162 5.084504 4.704994 1.103731 1.779793 0.000000 4.108252 4.895587 5.655523 5.394764 3.587052 3.387060 4.360089 2.925054 4.869143 5.039354 3.642883 2.615851 4.570036 5.815407 3.901670 5.366863 2.858282 3.310620 3.575541 3.363177 3.509430 4.674408 2.162096 2.537708 3.396304 3.761191 4.620523 5.544428 4.937836 1.098518 1.791600 1.769719 0.000000 0.7024799 0.3703465 0.3295173 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 325 325 325 325 325 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.242826331777 -656.242826332 1 0.8220 6.488212497896e+02 -3.578963883551e+03 1.244945068278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526982793 LenY= 7526876727 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8220 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9947 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4621335559. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47895 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 1.81D+02 3.62D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 1.32D+01 5.97D-01. 99 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 5.14D-01 1.41D-01. 99 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 8.22D-03 1.46D-02. 99 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 9.70D-05 1.12D-03. 99 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 1.08D-06 9.99D-05. 99 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 1.06D-08 8.56D-06. 61 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 7.75D-11 5.86D-07. 6 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 6.47D-13 5.22D-08. 3 vectors produced by pass 9 Test12= 2.89D-14 1.00D-09 XBig12= 5.80D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 6.57D-15 Solved reduced A of dimension 763 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.799 -13.156 251.006 14.860 32.363 239.148 196.590 -14.131 188.999 12.992 27.959 182.054 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.01995 0.06520 -0.00418 -0.00476 -0.02835 0.01203 -0.00613 -0.00638 0.00271 0.00038 0.00259 0.00032 -0.00327 -0.00016 -0.00016 0.00028 0.30826 -0.02411 0.02695 -0.00026 -0.00219 -0.00183 -0.03950 0.00662 0.05929 -0.00447 -0.02089 -0.00020 0.04561 0.01510 -0.00039 -0.00339 -0.00187 89.15240 73.29969 -18.68628 -21.28366 -31.87496 13.52011 -6.89566 -7.17134 3.04535 1.71347 2.91461 1.41343 -3.67621 -0.71316 -0.71592 1.24248 346.54441 -27.09969 30.30016 -1.18359 -9.77049 -8.18867 -44.40933 29.56888 66.65333 -19.99068 -23.48073 -0.90747 -27.64735 16.97587 -1.74675 -15.17407 -8.34541 31.81179 26.15515 -6.66773 -7.59454 -11.37378 4.82431 -2.46054 -2.55891 1.08666 0.61141 1.04000 0.50435 -1.31176 -0.25447 -0.25546 0.44335 123.65566 -9.66984 10.81185 -0.42234 -3.48635 -2.92192 -15.84635 10.55091 23.78357 -7.13317 -8.37851 -0.32381 -9.86526 6.05741 -0.62328 -5.41449 -2.97785 29.73804 24.45015 -6.23307 -7.09946 -10.63234 4.50982 -2.30014 -2.39210 1.01582 0.57155 0.97221 0.47147 -1.22625 -0.23789 -0.23881 0.41445 115.59477 -9.03948 10.10704 -0.39480 -3.25908 -2.73144 -14.81336 9.86312 22.23316 -6.66817 -7.83233 -0.30270 -9.22216 5.66254 -0.58265 -5.06152 -2.78373 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 -0.003411 -0.097194 -0.000142 0.015882 0.032974 0.005821 0.002263 0.012411 -0.000988 0.002155 -0.000027 0.006315 0.003804 0.000430 0.000936 -0.000250 -0.157214 -0.039594 0.003663 0.000039 -0.002294 0.001085 0.097985 -0.001359 -0.176113 -0.000714 0.003866 0.001612 -0.228515 -0.003793 -0.002003 -0.000155 -0.002270 0.009758 0.251775 0.002189 -0.004718 -0.107692 -0.007873 0.007104 0.002094 -0.002022 0.000693 -0.002913 -0.003860 0.002638 0.000284 -0.000878 0.000406 0.103324 0.077229 -0.005343 0.001718 0.002095 0.001678 -0.087720 0.003393 0.151407 -0.000694 -0.004961 -0.001216 0.214530 -0.006830 -0.002953 -0.001152 -0.004627 -0.006347 -0.154581 -0.002047 -0.011164 0.074719 0.002052 -0.009367 -0.014505 0.003011 -0.002848 0.002940 -0.002455 -0.006442 -0.000714 -0.000058 -0.000157 0.053889 -0.037635 0.001681 -0.001758 0.000199 -0.002763 -0.010265 -0.002034 0.024706 0.001407 0.001095 -0.000396 0.013985 0.010623 0.004956 0.001307 0.006897 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 -0.003091 0.190220 -0.005545 -0.003990 -0.103630 0.002202 -0.006839 -0.004633 0.002090 -0.004135 0.003593 0.003789 -0.006984 -0.001074 0.000590 0.000054 0.314272 -0.047817 -0.012455 -0.002252 -0.000735 -0.004000 -0.023422 0.005656 0.025024 -0.011697 -0.000477 0.003962 0.045027 0.001413 0.001064 0.000134 -0.000071 -0.002299 -0.050013 -0.024127 0.011558 0.012950 -0.010689 0.014582 0.010014 -0.005472 0.000022 -0.004545 0.004123 0.010525 -0.000330 0.000854 -0.000034 -0.184687 -0.068060 -0.021776 -0.005897 -0.000889 -0.000393 0.026191 0.009745 -0.024629 -0.021596 -0.008398 0.003112 -0.034527 0.001774 -0.000481 0.000912 0.004191 0.000909 -0.097064 0.009897 -0.007506 0.089528 -0.010364 0.007433 0.010301 -0.005678 -0.001050 -0.005279 0.000367 0.010161 -0.000119 0.000173 0.000651 -0.427308 -0.016762 0.010357 0.003729 0.004103 0.000238 0.134587 -0.007546 -0.251247 0.000254 0.020160 0.002767 -0.333851 -0.001228 0.000372 -0.001553 -0.001434 0.5021 0.0441 0.8637 0.8342 0.2389 -0.4971 -0.2282 0.97 0.0831 -0.0076 -0.0029 0.0106 -4.075 -1.561 5.636 -1.454 -0.557 2.011 -1.359 -0.521 1.88 1 H 1 0.7691 -0.1996 0.6072 -0.5016 0.4003 0.7669 0.3961 0.8944 -0.2078 -0.186 -0.1725 0.3586 -24.964 -23.152 48.116 -8.908 -8.261 17.169 -8.327 -7.723 16.05 2 C 13 0.6664 -0.1283 0.7345 0.3734 0.9101 -0.1798 -0.6454 0.394 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AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-.9396,3.0688,-.681;-.3052,.1604,-2.3969;.3647,-.3461,-3.097;-1.2872,.4681,-2.7638;.065,.4091,-1.1146;1.3759,-.056,-.5676;1.9332,-1.2786,-.9689;2.067,.721,.3734;3.158,-1.7039,-.456;1.3924,-1.9128,-1.6755;3.2929,.2973,.8842;1.6406,1.6723,.7021;3.843,-.9167,.4704;3.5748,-2.6621,-.7757;3.821,.9192,1.6111;4.8011,-1.2522,.8746;-.8355,1.0701,-.2198;-1.3561,2.2715,-.0421;-2.4178,2.7126,.919;-2.9108,1.8697,1.4179;-1.9904,3.3762,1.6887;-3.1846,3.2978,.3874;-1.3686,-.5899,1.3334;-.6239,-1.2021,.8153;-2.6804,-.8434,1.0211;-3.4939,-.3732,1.5823;-3.0417,-1.7128,-.089;-4.1396,-1.831,-.2567;-2.25,-2.2966,-.8107;-.9201,.0707,2.5996;-1.6763,.7579,3.0034;-.7391,-.7138,3.3545;.0267,.6117,2.4666; Gaussian 16 13-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-.9396,3.0688,-.681;-.3052,.1604,-2.3969;.3647,-.3461,-3.097;-1.2872,.4681,-2.7638;.065,.4091,-1.1146;1.3759,-.056,-.5676;1.9332,-1.2786,-.9689;2.067,.721,.3734;3.158,-1.7039,-.456;1.3924,-1.9128,-1.6755;3.2929,.2973,.8842;1.6406,1.6723,.7021;3.843,-.9167,.4704;3.5748,-2.6621,-.7757;3.821,.9192,1.6111;4.8011,-1.2522,.8746;-.8355,1.0701,-.2198;-1.3561,2.2715,-.0421;-2.4178,2.7126,.919;-2.9108,1.8697,1.4179;-1.9904,3.3762,1.6887;-3.1846,3.2978,.3874;-1.3686,-.5899,1.3334;-.6239,-1.2021,.8153;-2.6804,-.8434,1.0211;-3.4939,-.3732,1.5823;-3.0417,-1.7128,-.089;-4.1396,-1.831,-.2567;-2.25,-2.2966,-.8107;-.9201,.0707,2.5996;-1.6763,.7579,3.0034;-.7391,-.7138,3.3545;.0267,.6117,2.4666; chk=alk_rad_iso_ts3.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_iso_ts3.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1028.9836508312 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0255188267 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 3.435924 0.000000 4.381778 1.093382 0.000000 3.350037 1.092557 1.871567 0.000000 2.875919 1.357661 2.142500 2.133532 0.000000 3.890816 2.493864 2.739505 3.491477 1.494669 0.000000 5.218793 3.020019 2.803372 4.079712 2.521905 1.402323 0.000000 3.957643 3.689982 4.010040 4.599635 2.513797 1.402385 2.412087 0.000000 6.294402 4.385945 4.076926 5.459275 3.803340 2.429820 1.394278 2.785432 0.000000 5.589594 2.774972 2.351901 3.746144 2.732787 2.162315 1.092681 3.404410 2.155931 0.000000 5.295672 4.871372 4.983808 5.857835 3.798237 2.430450 2.786769 1.394002 2.412323 3.879214 0.000000 3.243523 3.959244 4.487226 4.694114 2.716295 2.160761 3.403744 1.093014 3.878442 4.308969 2.157210 0.000000 6.331113 5.156482 5.015078 6.220714 4.306216 2.811564 2.418656 2.417839 1.395428 3.406254 1.395622 3.406916 0.000000 7.295949 5.064449 4.588760 6.114687 4.676067 3.416138 2.155439 3.878038 1.092673 2.476618 3.404806 4.971042 2.161260 0.000000 5.704102 5.802119 5.976026 6.740659 4.668662 3.416953 3.879428 2.155822 3.404839 4.971854 1.092672 2.479375 2.161487 4.310747 0.000000 7.351552 6.226717 6.022984 7.298267 5.398807 3.904156 3.409358 3.408811 2.162014 4.307940 2.162337 4.309356 1.092593 2.493026 2.493529 0.000000 2.053842 2.418372 3.424110 2.653026 1.431215 2.505839 3.707193 2.982916 4.868140 3.997552 4.342691 2.709851 5.129529 5.804170 5.005699 6.193639 0.000000 1.103337 3.332583 4.375554 3.265680 2.576443 3.627269 4.927655 3.780726 6.029282 5.265995 5.134984 3.145321 6.120301 7.013671 5.600316 7.153121 1.321339 0.000000 2.207247 4.687429 5.764240 4.458589 3.950424 4.926209 6.198848 4.937360 7.244748 6.530243 6.200555 4.195261 7.250633 8.226220 6.528247 8.236150 2.549221 1.498515 0.000000 3.119068 4.925766 6.001898 4.699664 4.171556 5.101578 6.250836 5.214240 7.287822 6.511080 6.422018 4.611533 7.367213 8.210447 6.801263 8.337507 2.761925 2.170245 1.096534 0.000000 2.610354 5.465620 6.504216 5.364326 4.570151 5.310606 6.642642 5.024152 7.544088 7.122834 6.167616 4.130479 7.344530 8.573507 6.309909 8.258849 3.208442 2.149017 1.102471 1.786016 0.000000 2.496821 5.087893 6.165785 4.640856 4.600033 5.740919 6.998235 5.849691 8.121402 7.235699 7.155910 5.101362 8.194907 9.086367 7.498864 9.203829 3.293898 2.140385 1.101311 1.782185 1.767894 0.000000 4.198519 3.950772 4.763625 4.232352 3.007621 3.380997 4.083722 3.800405 4.993298 4.292661 4.766347 3.817189 5.292705 5.760156 5.411648 6.222064 2.334978 3.174824 3.489868 2.904322 4.030208 4.393940 0.000000 4.536366 3.503646 4.124998 4.004854 2.606681 2.687948 3.118939 3.336809 4.021272 3.282463 4.194523 3.660945 4.489317 4.721413 4.988989 5.425548 2.505764 3.651956 4.307423 3.876718 4.857038 5.195102 1.094463 0.000000 4.607906 4.281547 5.145727 4.241022 3.696910 4.426916 5.043286 5.040258 6.083497 5.000319 6.082730 5.010098 6.547035 6.757460 6.761828 7.494057 2.933439 3.547773 3.567179 2.751654 4.327441 4.219640 1.372073 2.097646 0.000000 4.847088 5.126976 6.065040 4.946228 4.533288 5.332684 6.064775 5.794980 7.083275 6.071202 6.855430 5.596566 7.440575 7.795195 7.428215 8.371377 3.521049 3.768714 3.334723 2.323338 4.041038 3.872944 2.150756 3.084174 1.094417 0.000000 5.256720 4.040272 4.745491 3.871575 3.899527 4.742351 5.070794 5.677680 6.210596 4.713711 6.716753 5.831683 6.953192 6.719469 7.544147 7.915214 3.553772 4.326436 4.581435 3.888722 5.492091 5.035211 2.466471 2.631414 1.455568 2.189026 0.000000 5.867521 4.821623 5.528118 4.439231 4.840709 5.802408 6.139296 6.740236 7.301385 5.711629 7.814880 6.826585 8.067629 7.776333 8.626828 9.030516 4.397138 4.962264 4.999111 4.243763 5.959716 5.256553 3.427410 3.728874 2.176559 2.433886 1.116840 0.000000 5.524652 3.512119 3.983469 3.519226 3.573896 4.269306 4.308205 5.398561 5.451925 3.763312 6.350163 5.759975 6.377348 5.836346 7.284439 7.324548 3.699329 4.717787 5.302139 4.770932 6.204454 5.797126 2.878734 2.546750 2.377536 3.312559 1.220104 2.023412 0.000000 4.444169 5.034935 5.854521 5.390572 3.857430 3.913892 4.764023 3.781689 5.395985 5.249616 4.554430 3.566833 5.309975 6.250178 4.916780 6.120250 2.992426 3.465801 3.470911 2.931819 3.591848 4.520558 1.496912 2.211702 2.534915 2.802941 3.861421 4.705314 4.359255 0.000000 4.411075 5.603536 6.526804 5.787528 4.484565 4.767629 5.740635 4.574974 6.434157 6.200138 5.421804 4.139316 6.299496 7.317907 5.673184 7.108368 3.345631 3.415913 2.952225 2.296484 2.946650 3.945785 2.167926 3.120403 2.738888 2.569520 4.187001 4.837132 4.919985 1.098685 0.000000 5.534741 5.833574 6.555547 6.255447 4.677611 4.504279 5.113851 4.338141 5.539590 5.592995 4.835418 4.288508 5.418012 6.282003 5.147849 6.093684 3.995882 4.563946 4.526658 3.891211 4.590116 5.556726 2.120481 2.588318 3.038103 3.293301 4.261162 5.084504 4.704994 1.103731 1.779793 0.000000 4.108252 4.895587 5.655523 5.394764 3.587052 3.387060 4.360089 2.925054 4.869143 5.039354 3.642883 2.615851 4.570036 5.815407 3.901670 5.366863 2.858282 3.310620 3.575541 3.363177 3.509430 4.674408 2.162096 2.537708 3.396304 3.761191 4.620523 5.544428 4.937836 1.098518 1.791600 1.769719 0.000000 C15H17O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.3045,-2.2179,2.1648;-.0307,.9685,2.3375;.7805,1.5965,2.7159;-1.0079,1.0544,2.8184;.1625,.1032,1.3094;1.4702,.0102,.5915;2.2587,1.1498,.3762;1.9257,-1.2238,.1054;3.4787,1.0541,-.2918;1.9036,2.1249,.7182;3.1468,-1.3202,-.56;1.3177,-2.1192,.2582;3.9281,-.1812,-.7602;4.0776,1.9532,-.4556;3.4894,-2.2913,-.9255;4.8826,-.255,-1.2867;-.9199,-.7027,.8326;-1.6464,-1.7301,1.236;-2.8575,-2.343,.6013;-3.2528,-1.7378,-.2232;-2.6248,-3.3504,.2185;-3.6526,-2.4665,1.3533;-1.3264,.1482,-1.3035;-.4427,.772,-1.1363;-2.5403,.7623,-1.1253;-3.4724,.2562,-1.3952;-2.64,2.0896,-.5362;-3.6809,2.4794,-.4268;-1.6944,2.7712,-.1759;-1.1225,-1.0841,-2.1285;-2.0183,-1.7195,-2.1596;-.8918,-.7746,-3.1625;-.2691,-1.6781,-1.7741; 0.7024799 0.3703465 0.3295173 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 826 826 826 826 826 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.628019515805 -656.788042437063 -0.160022921258 -656.954010582998 -0.165968145935 -656.954225522689 -0.000214939691 -656.954260344375 -0.000034821686 -656.954264735033 -0.000004390658 -656.954266351506 -0.000001616473 -656.954266913930 -0.000000562424 -656.954267225539 -0.000000311609 -656.954267331063 -0.000000105523 -656.954267364042 -0.000000032980 -656.954267373383 -0.000000009340 -656.954267375959 -0.000000002576 -656.954267377131 -0.000000001173 -656.954267377302 -0.000000000171 -656.954267377345 -0.000000000043 -656.954267377 16 0.8186 6.531753071635e+02 -3.584629875097e+03 1.245545561434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525800452 LenY= 7525109060 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8186 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.02184 0.02480 -0.00400 -0.00462 -0.00625 0.00702 -0.00336 -0.00349 0.00122 0.00037 0.00116 0.00030 -0.00111 -0.00015 -0.00015 0.00027 0.18490 -0.00799 0.01964 -0.00022 -0.00223 -0.00187 -0.01380 0.00679 0.02091 -0.00427 -0.01362 -0.00028 0.01608 0.01121 -0.00042 -0.00349 -0.00194 97.61221 27.87457 -17.86233 -20.65132 -7.02254 7.89300 -3.77265 -3.92540 1.36784 1.66394 1.30036 1.33294 -1.24817 -0.65413 -0.68069 1.20579 207.85839 -8.97862 22.08246 -0.97098 -9.95404 -8.35321 -15.51443 30.33995 23.50844 -19.09225 -15.31354 -1.26434 -9.75063 12.59815 -1.86836 -15.60783 -8.66141 34.83046 9.94634 -6.37372 -7.36890 -2.50582 2.81642 -1.34618 -1.40068 0.48808 0.59374 0.46400 0.47563 -0.44538 -0.23341 -0.24289 0.43026 74.16904 -3.20380 7.87957 -0.34647 -3.55185 -2.98063 -5.53593 10.82605 8.38840 -6.81259 -5.46425 -0.45115 -3.47927 4.49533 -0.66668 -5.56926 -3.09061 32.55993 9.29795 -5.95823 -6.88854 -2.34247 2.63282 -1.25842 -1.30937 0.45626 0.55503 0.43375 0.44462 -0.41635 -0.21820 -0.22705 0.40221 69.33410 -2.99495 7.36592 -0.32389 -3.32031 -2.78633 -5.17506 10.12032 7.84157 -6.36849 -5.10805 -0.42174 -3.25246 4.20229 -0.62322 -5.20621 -2.88913 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 -0.001232 -0.148025 0.006192 0.013144 0.064710 0.006186 0.001586 0.011703 -0.000736 0.003236 -0.000490 0.003816 0.004231 0.000823 0.000545 -0.000172 -0.242280 -0.008709 0.011797 0.002191 -0.001425 0.002470 0.100631 -0.005106 -0.177907 0.006033 0.001936 -0.000133 -0.238097 -0.004459 -0.002173 -0.000501 -0.003183 0.004947 0.144230 0.003162 -0.009774 -0.026584 -0.014563 0.009993 0.007430 -0.005608 -0.002054 -0.005307 -0.000853 0.008351 -0.000453 -0.000201 0.000782 -0.189027 0.008966 -0.003474 0.001982 0.004198 -0.000485 0.038598 -0.000056 -0.078315 -0.007367 0.008185 0.002762 -0.100895 -0.003383 -0.000805 -0.001465 -0.002562 -0.003714 0.003795 -0.009354 -0.003370 -0.038126 0.008377 -0.011579 -0.019133 0.006343 -0.001182 0.005796 -0.002963 -0.012583 -0.000370 -0.000344 -0.000609 0.431307 -0.000257 -0.008323 -0.004173 -0.002772 -0.001985 -0.139229 0.005162 0.256222 0.001334 -0.010122 -0.002629 0.338992 0.007842 0.002978 0.001966 0.005745 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 0.005134 -0.107698 0.015424 -0.007212 0.079356 -0.001094 0.000802 -0.001506 -0.000299 0.002785 -0.002131 -0.006574 0.002319 0.000911 -0.001108 0.000175 -0.207543 0.083048 0.019634 0.005083 0.002427 0.003446 -0.000423 -0.008896 0.004174 0.018266 0.005266 -0.005017 -0.002222 -0.001701 -0.000323 -0.000894 -0.001913 -0.000245 0.089507 0.019409 -0.012955 -0.034807 0.010008 -0.016543 -0.011443 0.005499 -0.002351 0.005466 -0.001854 -0.012288 -0.000304 -0.000401 0.000012 0.277028 0.023936 0.014835 0.004092 0.000806 -0.001757 -0.016866 -0.006999 0.001073 0.013318 0.008864 -0.000844 0.005778 0.000698 0.001639 -0.000609 -0.002761 -0.005763 -0.247249 -0.000841 -0.005133 0.136925 -0.004114 0.000582 0.001288 -0.002263 -0.001623 -0.001711 0.001257 0.004544 -0.000435 0.000519 0.000138 -0.342385 -0.065023 0.005938 -0.000056 0.001445 -0.001292 0.116067 -0.004713 -0.202510 -0.002288 0.007793 0.001946 -0.284059 0.006471 0.003208 0.000286 0.004566 -0.3931 0.5153 0.7615 0.8291 -0.1595 0.5359 0.3976 0.842 -0.3645 -0.0075 -0.0024 0.0099 -3.995 -1.269 5.264 -1.425 -0.453 1.878 -1.333 -0.423 1.756 1 H 1 0.7552 -0.2144 -0.6195 0.6012 0.6031 0.5242 -0.2613 0.7683 -0.5843 -0.1909 -0.178 0.3689 -25.614 -23.889 49.503 -9.14 -8.524 17.664 -8.544 -7.969 16.512 2 C 13 -0.6011 0.3402 0.7231 -0.2204 0.7992 -0.5591 0.7682 0.4955 0.4055 -0.0259 -5.0E-4 0.0264 -13.811 -0.268 14.079 -4.928 -0.096 5.024 -4.607 -0.089 4.696 3 H 1 0.4038 0.6983 0.591 -0.2326 0.7031 -0.672 0.8848 -0.1339 -0.4463 -0.0183 -0.0025 0.0208 -9.757 -1.325 11.082 -3.482 -0.473 3.954 -3.255 -0.442 3.697 4 H 1 -0.2988 0.684 -0.6655 0.7448 -0.2689 -0.6107 0.5966 0.6782 0.4291 -0.1945 0.0646 0.1299 -26.097 8.669 17.428 -9.312 3.093 6.219 -8.705 2.892 5.813 5 C 13 -0.0367 0.9818 0.1861 0.755 0.1492 -0.6385 0.6547 -0.1171 0.7468 -0.0153 -0.0025 0.0178 -2.053 -0.335 2.388 -0.733 -0.119 0.852 -0.685 -0.112 0.797 6 C 13 0.5614 -0.0284 0.8271 -0.082 0.9926 0.0897 0.8235 0.1182 -0.5549 -0.0228 0.01 0.0128 -3.063 1.339 1.724 -1.093 0.478 0.615 -1.022 0.447 0.575 7 C 13 0.3126 -0.0248 0.9496 0.2094 0.9769 -0.0434 0.9265 -0.2124 -0.3106 -0.0229 0.0071 0.0159 -3.078 0.946 2.131 -1.098 0.338 0.761 -1.027 0.316 0.711 8 C 13 -0.216 0.9398 0.2648 0.8576 0.3122 -0.4087 0.4668 -0.1388 0.8734 -0.0062 -0.0035 0.0096 -0.829 -0.465 1.294 -0.296 -0.166 0.462 -0.276 -0.155 0.432 9 C 13 -0.2331 0.8913 0.389 0.4923 -0.2368 0.8376 0.8387 0.3867 -0.3836 -0.0035 -0.0021 0.0056 -1.862 -1.123 2.985 -0.665 -0.401 1.065 -0.621 -0.375 0.996 10 H 1 0.3942 0.9177 -0.049 0.7681 -0.3583 -0.5306 0.5045 -0.1715 0.8462 -0.0061 -0.0033 0.0094 -0.823 -0.439 1.262 -0.294 -0.157 0.45 -0.274 -0.146 0.421 11 C 13 0.5792 0.8149 0.0194 0.1404 -0.1232 0.9824 0.803 -0.5663 -0.1858 -0.0055 -0.0034 0.0089 -2.932 -1.806 4.738 -1.046 -0.645 1.691 -0.978 -0.602 1.581 12 H 1 0.4588 -0.1772 0.8707 0.1241 0.9831 0.1347 0.8798 -0.0462 -0.473 -0.02 0.0093 0.0107 -2.682 1.243 1.438 -0.957 0.444 0.513 -0.894 0.415 0.48 13 C 13 -0.3518 0.8485 0.3953 0.4037 -0.2435 0.8819 0.8445 0.4698 -0.2569 -0.001 -4.0E-4 0.0014 -0.551 -0.208 0.759 -0.197 -0.074 0.271 -0.184 -0.069 0.253 14 H 1 0.4824 0.8152 -0.3206 0.4416 0.0898 0.8927 0.7565 -0.5722 -0.3167 -0.0011 -5.0E-4 0.0016 -0.566 -0.261 0.828 -0.202 -0.093 0.295 -0.189 -0.087 0.276 15 H 1 0.0119 -0.0994 0.995 0.9849 -0.1709 -0.0288 0.1729 0.9803 0.0958 -6.0E-4 -2.0E-4 8.0E-4 -0.332 -0.108 0.441 -0.119 -0.039 0.157 -0.111 -0.036 0.147 16 H 1 0.7172 0.6953 0.0459 0.6096 -0.5942 -0.5246 0.3375 -0.4043 0.8501 -0.4257 -0.2784 0.7041 -57.13 -37.358 94.487 -20.385 -13.33 33.715 -19.056 -12.461 31.518 17 C 13 -0.5981 0.6418 0.4799 0.6151 -0.0163 0.7883 0.5138 0.7667 -0.385 -0.117 0.0198 0.0973 -15.706 2.652 13.054 -5.604 0.946 4.658 -5.239 0.885 4.354 18 C 13 0.6203 -0.574 -0.5346 0.058 -0.646 0.7611 0.7822 0.5031 0.3674 -0.0192 -0.0122 0.0314 -2.571 -1.642 4.213 -0.917 -0.586 1.503 -0.858 -0.548 1.405 19 C 13 -0.5271 0.3061 0.7928 -0.4237 0.714 -0.5574 0.7366 0.6297 0.2466 -0.0069 -0.001 0.0079 -3.69 -0.529 4.219 -1.317 -0.189 1.505 -1.231 -0.176 1.407 20 H 1 -0.3285 -0.0765 0.9414 0.8781 -0.3918 0.2746 0.3478 0.9169 0.1958 -0.0032 -0.0023 0.0054 -1.692 -1.203 2.896 -0.604 -0.429 1.033 -0.564 -0.401 0.966 21 H 1 -0.3656 0.8019 0.4726 0.4783 -0.2737 0.8345 0.7985 0.5311 -0.2835 -0.0028 -0.0026 0.0054 -1.503 -1.37 2.874 -0.536 -0.489 1.025 -0.501 -0.457 0.959 22 H 1 0.0501 -0.4409 0.8962 0.5778 0.7447 0.334 0.8146 -0.5011 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-11-13T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.9542674 S2=0.818564 S2-1=0. S2A=0.753264 RMSD=8.315e-09 Dipole=-0.0025195,1.372806,1.2192246 Quadrupole=4.7210841,-3.9226858,-0.7983983,-7.5744573,-1.8285405,0.4170992 PG=C01 [X(C15H17O1)] 0 -0.9395507919 3.0687968454 -0.6809644366 0 -0.3052064824 0.1603833046 -2.3968643765 0 0.3646689479 -0.346135838 -3.0969998098 0 -1.287235016 0.4680765135 -2.7637787028 0 0.0650091524 0.4091418274 -1.114560756 0 1.3759266451 -0.055967258 -0.5675640661 0 1.9332182295 -1.2786292109 -0.9688546177 0 2.0669671517 0.721017322 0.3734154416 0 3.1579920676 -1.7039394144 -0.4559692205 0 1.3924370322 -1.9128011012 -1.6754900718 0 3.2928626374 0.297322507 0.8842042692 0 1.6405999724 1.6722505112 0.7021203593 0 3.8430399571 -0.9166956952 0.4704094073 0 3.5747881542 -2.6620530035 -0.7757102959 0 3.8209741257 0.9191866156 1.6110567798 0 4.8010858456 -1.2521515938 0.8746083975 0 -0.8354545036 1.0701152655 -0.2197677639 0 -1.3560822766 2.2714952072 -0.0420869263 0 -2.4178188058 2.7126455774 0.9189790201 0 -2.91076422 1.8697442022 1.4178865189 0 -1.9903904871 3.3762106392 1.6886728215 0 -3.1845845507 3.2978153708 0.3874407227 0 -1.3685944369 -0.5898617422 1.3334091163 0 -0.6239065309 -1.2020722305 0.8152506732 0 -2.6803804269 -0.8433909878 1.021121459 0 -3.493891148 -0.3732096399 1.5822625325 0 -3.0417442306 -1.712773039 -0.0889545193 0 -4.1395684754 -1.8309682617 -0.256716445 0 -2.2500003599 -2.2966170807 -0.81070337 0 -0.9200914705 0.0707481964 2.5995791373 0 -1.6763373196 0.7578778769 3.0033782805 0 -0.7390743895 -0.7138289638 3.3544917054 0 0.0266882433 0.6117251582 2.4665609864 Gaussian 16 13-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UM06L def2TZVPP SP #pM06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheckguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-.9396,3.0688,-.681;-.3052,.1604,-2.3969;.3647,-.3461,-3.097;-1.2872,.4681,-2.7638;.065,.4091,-1.1146;1.3759,-.056,-.5676;1.9332,-1.2786,-.9689;2.067,.721,.3734;3.158,-1.7039,-.456;1.3924,-1.9128,-1.6755;3.2929,.2973,.8842;1.6406,1.6723,.7021;3.843,-.9167,.4704;3.5748,-2.6621,-.7757;3.821,.9192,1.6111;4.8011,-1.2522,.8746;-.8355,1.0701,-.2198;-1.3561,2.2715,-.0421;-2.4178,2.7126,.919;-2.9108,1.8697,1.4179;-1.9904,3.3762,1.6887;-3.1846,3.2978,.3874;-1.3686,-.5899,1.3334;-.6239,-1.2021,.8153;-2.6804,-.8434,1.0211;-3.4939,-.3732,1.5823;-3.0417,-1.7128,-.089;-4.1396,-1.831,-.2567;-2.25,-2.2966,-.8107;-.9201,.0707,2.5996;-1.6763,.7579,3.0034;-.7391,-.7138,3.3545;.0267,.6117,2.4666; chk=alk_rad_iso_ts3.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_iso_ts3.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1028.9836508312 33 33 33 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 3.435924 0.000000 4.381778 1.093382 0.000000 3.350037 1.092557 1.871567 0.000000 2.875919 1.357661 2.142500 2.133532 0.000000 3.890816 2.493864 2.739505 3.491477 1.494669 0.000000 5.218793 3.020019 2.803372 4.079712 2.521905 1.402323 0.000000 3.957643 3.689982 4.010040 4.599635 2.513797 1.402385 2.412087 0.000000 6.294402 4.385945 4.076926 5.459275 3.803340 2.429820 1.394278 2.785432 0.000000 5.589594 2.774972 2.351901 3.746144 2.732787 2.162315 1.092681 3.404410 2.155931 0.000000 5.295672 4.871372 4.983808 5.857835 3.798237 2.430450 2.786769 1.394002 2.412323 3.879214 0.000000 3.243523 3.959244 4.487226 4.694114 2.716295 2.160761 3.403744 1.093014 3.878442 4.308969 2.157210 0.000000 6.331113 5.156482 5.015078 6.220714 4.306216 2.811564 2.418656 2.417839 1.395428 3.406254 1.395622 3.406916 0.000000 7.295949 5.064449 4.588760 6.114687 4.676067 3.416138 2.155439 3.878038 1.092673 2.476618 3.404806 4.971042 2.161260 0.000000 5.704102 5.802119 5.976026 6.740659 4.668662 3.416953 3.879428 2.155822 3.404839 4.971854 1.092672 2.479375 2.161487 4.310747 0.000000 7.351552 6.226717 6.022984 7.298267 5.398807 3.904156 3.409358 3.408811 2.162014 4.307940 2.162337 4.309356 1.092593 2.493026 2.493529 0.000000 2.053842 2.418372 3.424110 2.653026 1.431215 2.505839 3.707193 2.982916 4.868140 3.997552 4.342691 2.709851 5.129529 5.804170 5.005699 6.193639 0.000000 1.103337 3.332583 4.375554 3.265680 2.576443 3.627269 4.927655 3.780726 6.029282 5.265995 5.134984 3.145321 6.120301 7.013671 5.600316 7.153121 1.321339 0.000000 2.207247 4.687429 5.764240 4.458589 3.950424 4.926209 6.198848 4.937360 7.244748 6.530243 6.200555 4.195261 7.250633 8.226220 6.528247 8.236150 2.549221 1.498515 0.000000 3.119068 4.925766 6.001898 4.699664 4.171556 5.101578 6.250836 5.214240 7.287822 6.511080 6.422018 4.611533 7.367213 8.210447 6.801263 8.337507 2.761925 2.170245 1.096534 0.000000 2.610354 5.465620 6.504216 5.364326 4.570151 5.310606 6.642642 5.024152 7.544088 7.122834 6.167616 4.130479 7.344530 8.573507 6.309909 8.258849 3.208442 2.149017 1.102471 1.786016 0.000000 2.496821 5.087893 6.165785 4.640856 4.600033 5.740919 6.998235 5.849691 8.121402 7.235699 7.155910 5.101362 8.194907 9.086367 7.498864 9.203829 3.293898 2.140385 1.101311 1.782185 1.767894 0.000000 4.198519 3.950772 4.763625 4.232352 3.007621 3.380997 4.083722 3.800405 4.993298 4.292661 4.766347 3.817189 5.292705 5.760156 5.411648 6.222064 2.334978 3.174824 3.489868 2.904322 4.030208 4.393940 0.000000 4.536366 3.503646 4.124998 4.004854 2.606681 2.687948 3.118939 3.336809 4.021272 3.282463 4.194523 3.660945 4.489317 4.721413 4.988989 5.425548 2.505764 3.651956 4.307423 3.876718 4.857038 5.195102 1.094463 0.000000 4.607906 4.281547 5.145727 4.241022 3.696910 4.426916 5.043286 5.040258 6.083497 5.000319 6.082730 5.010098 6.547035 6.757460 6.761828 7.494057 2.933439 3.547773 3.567179 2.751654 4.327441 4.219640 1.372073 2.097646 0.000000 4.847088 5.126976 6.065040 4.946228 4.533288 5.332684 6.064775 5.794980 7.083275 6.071202 6.855430 5.596566 7.440575 7.795195 7.428215 8.371377 3.521049 3.768714 3.334723 2.323338 4.041038 3.872944 2.150756 3.084174 1.094417 0.000000 5.256720 4.040272 4.745491 3.871575 3.899527 4.742351 5.070794 5.677680 6.210596 4.713711 6.716753 5.831683 6.953192 6.719469 7.544147 7.915214 3.553772 4.326436 4.581435 3.888722 5.492091 5.035211 2.466471 2.631414 1.455568 2.189026 0.000000 5.867521 4.821623 5.528118 4.439231 4.840709 5.802408 6.139296 6.740236 7.301385 5.711629 7.814880 6.826585 8.067629 7.776333 8.626828 9.030516 4.397138 4.962264 4.999111 4.243763 5.959716 5.256553 3.427410 3.728874 2.176559 2.433886 1.116840 0.000000 5.524652 3.512119 3.983469 3.519226 3.573896 4.269306 4.308205 5.398561 5.451925 3.763312 6.350163 5.759975 6.377348 5.836346 7.284439 7.324548 3.699329 4.717787 5.302139 4.770932 6.204454 5.797126 2.878734 2.546750 2.377536 3.312559 1.220104 2.023412 0.000000 4.444169 5.034935 5.854521 5.390572 3.857430 3.913892 4.764023 3.781689 5.395985 5.249616 4.554430 3.566833 5.309975 6.250178 4.916780 6.120250 2.992426 3.465801 3.470911 2.931819 3.591848 4.520558 1.496912 2.211702 2.534915 2.802941 3.861421 4.705314 4.359255 0.000000 4.411075 5.603536 6.526804 5.787528 4.484565 4.767629 5.740635 4.574974 6.434157 6.200138 5.421804 4.139316 6.299496 7.317907 5.673184 7.108368 3.345631 3.415913 2.952225 2.296484 2.946650 3.945785 2.167926 3.120403 2.738888 2.569520 4.187001 4.837132 4.919985 1.098685 0.000000 5.534741 5.833574 6.555547 6.255447 4.677611 4.504279 5.113851 4.338141 5.539590 5.592995 4.835418 4.288508 5.418012 6.282003 5.147849 6.093684 3.995882 4.563946 4.526658 3.891211 4.590116 5.556726 2.120481 2.588318 3.038103 3.293301 4.261162 5.084504 4.704994 1.103731 1.779793 0.000000 4.108252 4.895587 5.655523 5.394764 3.587052 3.387060 4.360089 2.925054 4.869143 5.039354 3.642883 2.615851 4.570036 5.815407 3.901670 5.366863 2.858282 3.310620 3.575541 3.363177 3.509430 4.674408 2.162096 2.537708 3.396304 3.761191 4.620523 5.544428 4.937836 1.098518 1.791600 1.769719 0.000000 C15H17O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.3045,-2.2179,2.1648;-.0307,.9685,2.3375;.7805,1.5965,2.7159;-1.0079,1.0544,2.8184;.1625,.1032,1.3094;1.4702,.0102,.5915;2.2587,1.1498,.3762;1.9257,-1.2238,.1054;3.4787,1.0541,-.2918;1.9036,2.1249,.7182;3.1468,-1.3202,-.56;1.3177,-2.1192,.2582;3.9281,-.1812,-.7602;4.0776,1.9532,-.4556;3.4894,-2.2913,-.9255;4.8826,-.255,-1.2867;-.9199,-.7027,.8326;-1.6464,-1.7301,1.236;-2.8575,-2.343,.6013;-3.2528,-1.7378,-.2232;-2.6248,-3.3504,.2185;-3.6526,-2.4665,1.3533;-1.3264,.1482,-1.3035;-.4427,.772,-1.1363;-2.5403,.7623,-1.1253;-3.4724,.2562,-1.3952;-2.64,2.0896,-.5362;-3.6809,2.4794,-.4268;-1.6944,2.7712,-.1759;-1.1225,-1.0841,-2.1285;-2.0183,-1.7195,-2.1596;-.8918,-.7746,-3.1625;-.2691,-1.6781,-1.7741; 0.7024799 0.3703465 0.3295173 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 826 826 826 826 826 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -657.063289617914 -657.075184812463 -0.011895194549 -657.085384764353 -0.010199951890 -657.086686880858 -0.001302116505 -657.086963360967 -0.000276480108 -657.087027363029 -0.000064002062 -657.087032442499 -0.000005079470 -657.087035381395 -0.000002938897 -657.087035870224 -0.000000488829 -657.087036137474 -0.000000267250 -657.087036217510 -0.000000080035 -657.087036228577 -0.000000011068 -657.087036231253 -0.000000002676 -657.087036232215 -0.000000000962 -657.087036232469 -0.000000000253 -657.087036232546 -0.000000000078 -657.087036232545 0.000000000002 -657.087036233 17 0.7892 6.537899297743e+02 -3.585192920354e+03 1.245335696399e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525800452 LenY= 7525109060 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7892 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.02320 0.05097 -0.00532 -0.00574 -0.01127 0.00595 -0.00378 -0.00355 0.00127 0.00035 0.00126 0.00029 -0.00192 -0.00012 -0.00012 0.00030 0.23815 -0.01804 0.01931 0.00003 -0.00215 -0.00177 -0.02135 0.00635 0.04601 -0.00587 -0.01041 -0.00092 0.03911 0.00931 -0.00030 -0.00195 -0.00135 103.71113 57.29490 -23.78222 -25.65570 -12.66856 6.69129 -4.25057 -3.99118 1.42254 1.57143 1.41726 1.28796 -2.15750 -0.55046 -0.55342 1.31864 267.72236 -20.28472 21.71218 0.11473 -9.60367 -7.89249 -23.99629 28.36778 51.72184 -26.25681 -11.70065 -4.13118 -23.70821 10.46970 -1.32644 -8.72803 -6.03307 37.00671 20.44424 -8.48609 -9.15459 -4.52046 2.38762 -1.51671 -1.42415 0.50760 0.56072 0.50571 0.45958 -0.76985 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-11-13T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-657.0870362 S2=0.789177 S2-1=0. S2A=0.751156 RMSD=8.552e-09 Dipole=0.1527026,1.43603,1.2225509 Quadrupole=3.6639399,-3.2992323,-0.3647076,-7.6535804,-2.2153665,-0.2071256 PG=C01 [X(C15H17O1)] 0 -0.9395507919 3.0687968454 -0.6809644366 0 -0.3052064824 0.1603833046 -2.3968643765 0 0.3646689479 -0.346135838 -3.0969998098 0 -1.287235016 0.4680765135 -2.7637787028 0 0.0650091524 0.4091418274 -1.114560756 0 1.3759266451 -0.055967258 -0.5675640661 0 1.9332182295 -1.2786292109 -0.9688546177 0 2.0669671517 0.721017322 0.3734154416 0 3.1579920676 -1.7039394144 -0.4559692205 0 1.3924370322 -1.9128011012 -1.6754900718 0 3.2928626374 0.297322507 0.8842042692 0 1.6405999724 1.6722505112 0.7021203593 0 3.8430399571 -0.9166956952 0.4704094073 0 3.5747881542 -2.6620530035 -0.7757102959 0 3.8209741257 0.9191866156 1.6110567798 0 4.8010858456 -1.2521515938 0.8746083975 0 -0.8354545036 1.0701152655 -0.2197677639 0 -1.3560822766 2.2714952072 -0.0420869263 0 -2.4178188058 2.7126455774 0.9189790201 0 -2.91076422 1.8697442022 1.4178865189 0 -1.9903904871 3.3762106392 1.6886728215 0 -3.1845845507 3.2978153708 0.3874407227 0 -1.3685944369 -0.5898617422 1.3334091163 0 -0.6239065309 -1.2020722305 0.8152506732 0 -2.6803804269 -0.8433909878 1.021121459 0 -3.493891148 -0.3732096399 1.5822625325 0 -3.0417442306 -1.712773039 -0.0889545193 0 -4.1395684754 -1.8309682617 -0.256716445 0 -2.2500003599 -2.2966170807 -0.81070337 0 -0.9200914705 0.0707481964 2.5995791373 0 -1.6763373196 0.7578778769 3.0033782805 0 -0.7390743895 -0.7138289638 3.3544917054 0 0.0266882433 0.6117251582 2.4665609864 Gaussian 16 13-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UM06 def2TZVPP SP #pM06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-.9396,3.0688,-.681;-.3052,.1604,-2.3969;.3647,-.3461,-3.097;-1.2872,.4681,-2.7638;.065,.4091,-1.1146;1.3759,-.056,-.5676;1.9332,-1.2786,-.9689;2.067,.721,.3734;3.158,-1.7039,-.456;1.3924,-1.9128,-1.6755;3.2929,.2973,.8842;1.6406,1.6723,.7021;3.843,-.9167,.4704;3.5748,-2.6621,-.7757;3.821,.9192,1.6111;4.8011,-1.2522,.8746;-.8355,1.0701,-.2198;-1.3561,2.2715,-.0421;-2.4178,2.7126,.919;-2.9108,1.8697,1.4179;-1.9904,3.3762,1.6887;-3.1846,3.2978,.3874;-1.3686,-.5899,1.3334;-.6239,-1.2021,.8153;-2.6804,-.8434,1.0211;-3.4939,-.3732,1.5823;-3.0417,-1.7128,-.089;-4.1396,-1.831,-.2567;-2.25,-2.2966,-.8107;-.9201,.0707,2.5996;-1.6763,.7579,3.0034;-.7391,-.7138,3.3545;.0267,.6117,2.4666; chk=alk_rad_iso_ts3.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_iso_ts3.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1028.9836508312 33 33 33 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 3.435924 0.000000 4.381778 1.093382 0.000000 3.350037 1.092557 1.871567 0.000000 2.875919 1.357661 2.142500 2.133532 0.000000 3.890816 2.493864 2.739505 3.491477 1.494669 0.000000 5.218793 3.020019 2.803372 4.079712 2.521905 1.402323 0.000000 3.957643 3.689982 4.010040 4.599635 2.513797 1.402385 2.412087 0.000000 6.294402 4.385945 4.076926 5.459275 3.803340 2.429820 1.394278 2.785432 0.000000 5.589594 2.774972 2.351901 3.746144 2.732787 2.162315 1.092681 3.404410 2.155931 0.000000 5.295672 4.871372 4.983808 5.857835 3.798237 2.430450 2.786769 1.394002 2.412323 3.879214 0.000000 3.243523 3.959244 4.487226 4.694114 2.716295 2.160761 3.403744 1.093014 3.878442 4.308969 2.157210 0.000000 6.331113 5.156482 5.015078 6.220714 4.306216 2.811564 2.418656 2.417839 1.395428 3.406254 1.395622 3.406916 0.000000 7.295949 5.064449 4.588760 6.114687 4.676067 3.416138 2.155439 3.878038 1.092673 2.476618 3.404806 4.971042 2.161260 0.000000 5.704102 5.802119 5.976026 6.740659 4.668662 3.416953 3.879428 2.155822 3.404839 4.971854 1.092672 2.479375 2.161487 4.310747 0.000000 7.351552 6.226717 6.022984 7.298267 5.398807 3.904156 3.409358 3.408811 2.162014 4.307940 2.162337 4.309356 1.092593 2.493026 2.493529 0.000000 2.053842 2.418372 3.424110 2.653026 1.431215 2.505839 3.707193 2.982916 4.868140 3.997552 4.342691 2.709851 5.129529 5.804170 5.005699 6.193639 0.000000 1.103337 3.332583 4.375554 3.265680 2.576443 3.627269 4.927655 3.780726 6.029282 5.265995 5.134984 3.145321 6.120301 7.013671 5.600316 7.153121 1.321339 0.000000 2.207247 4.687429 5.764240 4.458589 3.950424 4.926209 6.198848 4.937360 7.244748 6.530243 6.200555 4.195261 7.250633 8.226220 6.528247 8.236150 2.549221 1.498515 0.000000 3.119068 4.925766 6.001898 4.699664 4.171556 5.101578 6.250836 5.214240 7.287822 6.511080 6.422018 4.611533 7.367213 8.210447 6.801263 8.337507 2.761925 2.170245 1.096534 0.000000 2.610354 5.465620 6.504216 5.364326 4.570151 5.310606 6.642642 5.024152 7.544088 7.122834 6.167616 4.130479 7.344530 8.573507 6.309909 8.258849 3.208442 2.149017 1.102471 1.786016 0.000000 2.496821 5.087893 6.165785 4.640856 4.600033 5.740919 6.998235 5.849691 8.121402 7.235699 7.155910 5.101362 8.194907 9.086367 7.498864 9.203829 3.293898 2.140385 1.101311 1.782185 1.767894 0.000000 4.198519 3.950772 4.763625 4.232352 3.007621 3.380997 4.083722 3.800405 4.993298 4.292661 4.766347 3.817189 5.292705 5.760156 5.411648 6.222064 2.334978 3.174824 3.489868 2.904322 4.030208 4.393940 0.000000 4.536366 3.503646 4.124998 4.004854 2.606681 2.687948 3.118939 3.336809 4.021272 3.282463 4.194523 3.660945 4.489317 4.721413 4.988989 5.425548 2.505764 3.651956 4.307423 3.876718 4.857038 5.195102 1.094463 0.000000 4.607906 4.281547 5.145727 4.241022 3.696910 4.426916 5.043286 5.040258 6.083497 5.000319 6.082730 5.010098 6.547035 6.757460 6.761828 7.494057 2.933439 3.547773 3.567179 2.751654 4.327441 4.219640 1.372073 2.097646 0.000000 4.847088 5.126976 6.065040 4.946228 4.533288 5.332684 6.064775 5.794980 7.083275 6.071202 6.855430 5.596566 7.440575 7.795195 7.428215 8.371377 3.521049 3.768714 3.334723 2.323338 4.041038 3.872944 2.150756 3.084174 1.094417 0.000000 5.256720 4.040272 4.745491 3.871575 3.899527 4.742351 5.070794 5.677680 6.210596 4.713711 6.716753 5.831683 6.953192 6.719469 7.544147 7.915214 3.553772 4.326436 4.581435 3.888722 5.492091 5.035211 2.466471 2.631414 1.455568 2.189026 0.000000 5.867521 4.821623 5.528118 4.439231 4.840709 5.802408 6.139296 6.740236 7.301385 5.711629 7.814880 6.826585 8.067629 7.776333 8.626828 9.030516 4.397138 4.962264 4.999111 4.243763 5.959716 5.256553 3.427410 3.728874 2.176559 2.433886 1.116840 0.000000 5.524652 3.512119 3.983469 3.519226 3.573896 4.269306 4.308205 5.398561 5.451925 3.763312 6.350163 5.759975 6.377348 5.836346 7.284439 7.324548 3.699329 4.717787 5.302139 4.770932 6.204454 5.797126 2.878734 2.546750 2.377536 3.312559 1.220104 2.023412 0.000000 4.444169 5.034935 5.854521 5.390572 3.857430 3.913892 4.764023 3.781689 5.395985 5.249616 4.554430 3.566833 5.309975 6.250178 4.916780 6.120250 2.992426 3.465801 3.470911 2.931819 3.591848 4.520558 1.496912 2.211702 2.534915 2.802941 3.861421 4.705314 4.359255 0.000000 4.411075 5.603536 6.526804 5.787528 4.484565 4.767629 5.740635 4.574974 6.434157 6.200138 5.421804 4.139316 6.299496 7.317907 5.673184 7.108368 3.345631 3.415913 2.952225 2.296484 2.946650 3.945785 2.167926 3.120403 2.738888 2.569520 4.187001 4.837132 4.919985 1.098685 0.000000 5.534741 5.833574 6.555547 6.255447 4.677611 4.504279 5.113851 4.338141 5.539590 5.592995 4.835418 4.288508 5.418012 6.282003 5.147849 6.093684 3.995882 4.563946 4.526658 3.891211 4.590116 5.556726 2.120481 2.588318 3.038103 3.293301 4.261162 5.084504 4.704994 1.103731 1.779793 0.000000 4.108252 4.895587 5.655523 5.394764 3.587052 3.387060 4.360089 2.925054 4.869143 5.039354 3.642883 2.615851 4.570036 5.815407 3.901670 5.366863 2.858282 3.310620 3.575541 3.363177 3.509430 4.674408 2.162096 2.537708 3.396304 3.761191 4.620523 5.544428 4.937836 1.098518 1.791600 1.769719 0.000000 C15H17O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.3045,-2.2179,2.1648;-.0307,.9685,2.3375;.7805,1.5965,2.7159;-1.0079,1.0544,2.8184;.1625,.1032,1.3094;1.4702,.0102,.5915;2.2587,1.1498,.3762;1.9257,-1.2238,.1054;3.4787,1.0541,-.2918;1.9036,2.1249,.7182;3.1468,-1.3202,-.56;1.3177,-2.1192,.2582;3.9281,-.1812,-.7602;4.0776,1.9532,-.4556;3.4894,-2.2913,-.9255;4.8826,-.255,-1.2867;-.9199,-.7027,.8326;-1.6464,-1.7301,1.236;-2.8575,-2.343,.6013;-3.2528,-1.7378,-.2232;-2.6248,-3.3504,.2185;-3.6526,-2.4665,1.3533;-1.3264,.1482,-1.3035;-.4427,.772,-1.1363;-2.5403,.7623,-1.1253;-3.4724,.2562,-1.3952;-2.64,2.0896,-.5362;-3.6809,2.4794,-.4268;-1.6944,2.7712,-.1759;-1.1225,-1.0841,-2.1285;-2.0183,-1.7195,-2.1596;-.8918,-.7746,-3.1625;-.2691,-1.6781,-1.7741; 0.7024799 0.3703465 0.3295173 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 826 826 826 826 826 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.654687982559 -656.676375182579 -0.021687200020 -656.675427431219 0.000947751360 -656.677190195278 -0.001762764059 -656.677214603990 -0.000024408712 -656.677229078467 -0.000014474478 -656.677232321549 -0.000003243081 -656.677234298563 -0.000001977014 -656.677234887663 -0.000000589100 -656.677235134178 -0.000000246515 -656.677235184803 -0.000000050625 -656.677235198501 -0.000000013698 -656.677235201798 -0.000000003297 -656.677235202259 -0.000000000461 -656.677235202375 -0.000000000116 -656.677235202432 -0.000000000057 -656.677235202441 -0.000000000009 -656.677235202 17 0.8085 6.529467650766e+02 -3.584341054051e+03 1.245736795824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525800452 LenY= 7525109060 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8085 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.02304 0.04317 -0.00529 -0.00577 -0.01185 0.00693 -0.00370 -0.00335 0.00147 0.00044 0.00145 0.00041 -0.00188 -0.00015 -0.00015 0.00033 0.22227 -0.01785 0.02119 -0.00019 -0.00269 -0.00213 -0.02277 0.00758 0.03832 -0.00582 -0.00986 -0.00077 0.02329 0.01094 -0.00031 -0.00270 -0.00157 102.96816 48.52608 -23.62817 -25.78867 -13.32289 7.79044 -4.15662 -3.76683 1.64739 1.97932 1.62520 1.83851 -2.10946 -0.67181 -0.68218 1.48773 249.86897 -20.06445 23.81912 -0.83864 -12.00607 -9.53012 -25.59806 33.88165 43.07738 -25.99617 -11.08597 -3.44345 -14.11713 12.29627 -1.38312 -12.05996 -7.02003 36.74160 17.31531 -8.43112 -9.20204 -4.75394 2.77982 -1.48318 -1.34410 0.58783 0.70627 0.57991 0.65603 -0.75271 -0.23972 -0.24342 0.53086 89.15946 -7.15949 8.49925 -0.29925 -4.28406 -3.40058 -9.13402 12.08982 15.37108 -9.27608 -3.95575 -1.22871 -5.03734 4.38761 -0.49353 -4.30329 -2.50492 34.34648 16.18656 -7.88151 -8.60217 -4.44404 2.59861 -1.38650 -1.25648 0.54951 0.66023 0.54211 0.61326 -0.70364 -0.22409 -0.22755 0.49625 83.34732 -6.69278 7.94520 -0.27974 -4.00479 -3.17891 -8.53859 11.30170 14.36907 -8.67139 -3.69788 -1.14861 -4.70897 4.10159 -0.46136 -4.02277 -2.34163 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 -0.001415 -0.144832 0.006981 0.015909 0.057167 0.006288 0.001928 0.011267 -0.000566 0.003220 -0.000340 0.003817 0.003926 0.000851 0.000575 -0.000206 -0.237857 -0.007662 0.011428 0.002237 -0.001617 0.002275 0.092437 -0.005904 -0.175129 0.008650 -0.004113 0.000399 -0.204884 -0.004693 -0.002032 -0.000747 -0.003082 0.006209 0.142553 0.003647 -0.011997 -0.024657 -0.013403 0.009065 0.006624 -0.005264 -0.002019 -0.004977 -0.000821 0.008086 -0.000410 -0.000172 0.000729 -0.192423 0.005745 -0.003140 0.001694 0.004499 -0.000612 0.034662 -0.000460 -0.080214 -0.007403 0.005372 0.002453 -0.085328 -0.003968 -0.000757 -0.001546 -0.002617 -0.004794 0.002279 -0.010628 -0.003912 -0.032510 0.007114 -0.010993 -0.017891 0.005829 -0.001201 0.005317 -0.002996 -0.012012 -0.000441 -0.000403 -0.000523 0.430280 0.001916 -0.008288 -0.003931 -0.002882 -0.001663 -0.127099 0.006364 0.255343 -0.001247 -0.001259 -0.002852 0.290211 0.008660 0.002788 0.002293 0.005699 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 0.006629 -0.106679 0.018587 -0.007660 0.071821 -0.000845 0.001382 -0.001517 -0.000100 0.002943 -0.002135 -0.006657 0.002217 0.000954 -0.001135 0.000167 -0.220789 0.090571 0.019477 0.004969 0.002228 0.003314 -0.003105 -0.009670 0.006935 0.020063 0.004937 -0.005820 -0.007026 -0.001874 -0.000080 -0.000801 -0.001984 -0.002264 0.091472 0.020357 -0.015773 -0.031693 0.009063 -0.015608 -0.011090 0.005106 -0.002193 0.004903 -0.001775 -0.011530 -0.000349 -0.000469 0.000112 0.267034 0.036931 0.014823 0.004147 0.000617 -0.002039 -0.016476 -0.006768 0.002576 0.014001 0.007094 -0.001036 0.005745 0.000673 0.001750 -0.000672 -0.002516 -0.005595 -0.252979 0.001369 -0.003868 0.126250 -0.003710 0.000649 0.001763 -0.002129 -0.001625 -0.001523 0.001321 0.004262 -0.000431 0.000551 0.000106 -0.322679 -0.073044 0.004967 -0.000335 0.001483 -0.001348 0.107023 -0.005779 -0.201990 -0.001079 0.001595 0.001740 -0.246207 0.005768 0.003211 0.000087 0.004555 -0.1719 0.4499 0.8764 0.8721 -0.3442 0.3477 0.4581 0.8241 -0.3332 -0.0072 -0.0049 0.0122 -3.853 -2.633 6.486 -1.375 -0.939 2.314 -1.285 -0.878 2.164 1 H 1 -0.5223 0.3993 0.7535 0.8116 0.5038 0.2956 -0.2616 0.7659 -0.5873 -0.1952 -0.1777 0.373 -26.196 -23.851 50.047 -9.347 -8.51 17.858 -8.738 -7.956 16.694 2 C 13 -0.6093 0.3347 0.7188 -0.2549 0.7757 -0.5773 0.7509 0.535 0.3873 -0.0272 -0.0035 0.0307 -14.537 -1.857 16.394 -5.187 -0.663 5.85 -4.849 -0.619 5.468 3 H 1 0.4094 0.7024 0.5823 -0.2438 0.6992 -0.6721 0.8792 -0.1332 -0.4575 -0.0197 -0.0056 0.0253 -10.494 -2.992 13.486 -3.744 -1.068 4.812 -3.5 -0.998 4.498 4 H 1 -0.2994 0.6868 -0.6624 0.7662 -0.2407 -0.5958 0.5687 0.6859 0.4541 -0.1777 0.0592 0.1185 -23.85 7.951 15.899 -8.51 2.837 5.673 -7.955 2.652 5.303 5 C 13 -0.044 0.9807 0.1904 0.7336 0.1611 -0.6601 0.6781 -0.1106 0.7266 -0.0141 -0.0021 0.0161 -1.89 -0.275 2.166 -0.674 -0.098 0.773 -0.63 -0.092 0.722 6 C 13 0.556 -0.0428 0.8301 -0.1634 0.9736 0.1596 0.815 0.2244 -0.5343 -0.0215 0.0089 0.0125 -2.883 1.2 1.683 -1.029 0.428 0.601 -0.962 0.4 0.561 7 C 13 0.317 -0.042 0.9475 0.2235 0.9742 -0.0315 0.9217 -0.2217 -0.3182 -0.0217 0.0062 0.0155 -2.909 0.834 2.075 -1.038 0.298 0.74 -0.97 0.278 0.692 8 C 13 -0.2496 0.9277 0.2776 0.8461 0.3484 -0.4034 0.471 -0.1342 0.8719 -0.0059 -0.003 0.0089 -0.788 -0.408 1.196 -0.281 -0.146 0.427 -0.263 -0.136 0.399 9 C 13 -0.2696 0.8921 0.3625 0.4734 -0.2051 0.8567 0.8386 0.4026 -0.367 -0.0036 -0.002 0.0056 -1.904 -1.08 2.984 -0.68 -0.385 1.065 -0.635 -0.36 0.995 10 H 1 0.4019 0.9142 -0.0519 0.7629 -0.3656 -0.5332 0.5064 -0.1747 0.8444 -0.0058 -0.0027 0.0086 -0.782 -0.368 1.15 -0.279 -0.131 0.41 -0.261 -0.123 0.384 11 C 13 0.5763 0.817 -0.0222 0.1613 -0.0871 0.983 0.8012 -0.5701 -0.182 -0.0056 -0.0034 0.009 -2.962 -1.816 4.779 -1.057 -0.648 1.705 -0.988 -0.606 1.594 12 H 1 0.4572 -0.1752 0.8719 0.0951 0.9844 0.1479 0.8843 -0.0153 -0.4667 -0.0189 0.0089 0.01 -2.538 1.2 1.338 -0.906 0.428 0.478 -0.847 0.4 0.446 13 C 13 -0.3514 0.8402 0.4131 0.4132 -0.2568 0.8737 0.8401 0.4777 -0.257 -0.001 -5.0E-4 0.0015 -0.544 -0.256 0.8 -0.194 -0.091 0.286 -0.182 -0.085 0.267 14 H 1 0.4643 0.8131 -0.3512 0.4662 0.1128 0.8774 0.753 -0.5712 -0.3267 -0.0011 -6.0E-4 0.0016 -0.565 -0.31 0.875 -0.201 -0.111 0.312 -0.188 -0.103 0.292 15 H 1 -0.2826 -0.0424 0.9583 0.9424 -0.1985 0.2692 0.1788 0.9792 0.0961 -6.0E-4 -2.0E-4 8.0E-4 -0.299 -0.111 0.411 -0.107 -0.04 0.147 -0.1 -0.037 0.137 16 H 1 0.7176 0.6954 0.0378 0.6074 -0.5985 -0.5223 0.3407 -0.3978 0.8519 -0.4378 -0.25 0.6877 -58.745 -33.542 92.287 -20.962 -11.969 32.93 -19.595 -11.188 30.784 17 C 13 -0.5922 0.6351 0.4959 0.6213 -0.032 0.7829 0.5131 0.7717 -0.3757 -0.1357 0.0342 0.1015 -18.214 4.591 13.623 -6.499 1.638 4.861 -6.076 1.531 4.544 18 C 13 0.615 -0.5571 -0.558 0.0795 -0.6603 0.7468 0.7845 0.5036 0.3618 -0.0197 -0.0111 0.0308 -2.639 -1.49 4.129 -0.942 -0.532 1.473 -0.88 -0.497 1.377 19 C 13 -0.5337 0.3376 0.7754 -0.3889 0.7162 -0.5795 0.7509 0.6108 0.2509 -0.0069 -7.0E-4 0.0077 -3.698 -0.392 4.09 -1.32 -0.14 1.459 -1.234 -0.131 1.364 20 H 1 -0.1937 -0.1312 0.9723 0.9318 -0.3348 0.1404 0.3071 0.9331 0.1871 -0.0032 -0.0023 0.0055 -1.71 -1.24 2.95 -0.61 -0.442 1.053 -0.57 -0.414 0.984 21 H 1 -0.5378 0.8424 0.0351 0.297 0.1504 0.943 0.789 0.5175 -0.3311 -0.0028 -0.0025 0.0053 -1.485 -1.345 2.83 -0.53 -0.48 1.01 -0.495 -0.449 0.944 22 H 1 0.0489 -0.4434 0.895 0.6127 0.721 0.3237 0.7888 -0.5325 -0.3069 -0.181 0.0801 0.1009 -24.291 10.746 13.546 -8.668 3.834 4.833 -8.103 3.584 4.518 23 C 13 0.7388 0.5696 0.3602 -0.6476 0.7478 0.1459 -0.1862 -0.3411 0.9214 -0.0167 0.0068 0.0099 -8.888 3.621 5.267 -3.172 1.292 1.879 -2.965 1.208 1.757 24 H 1 0.7098 -0.638 -0.2986 0.7044 0.6422 0.3023 -0.0012 -0.4249 0.9052 -0.1824 -0.1677 0.3501 -24.483 -22.504 46.987 -8.736 -8.03 16.766 -8.167 -7.507 15.673 25 C 13 -0.5896 0.7098 0.3854 -0.095 -0.5348 0.8396 0.8021 0.4584 0.3828 -0.0247 -0.0021 0.0268 -13.155 -1.144 14.298 -4.694 -0.408 5.102 -4.388 -0.382 4.769 26 H 1 0.7934 -0.1891 -0.5787 0.3517 -0.6335 0.6892 0.4969 0.7503 0.4361 -0.0105 9.0E-4 0.0096 -1.404 0.12 1.284 -0.501 0.043 0.458 -0.468 0.04 0.428 27 C 13 0.7202 0.6546 -0.2297 0.2954 0.0102 0.9553 -0.6277 0.7559 0.186 -0.0046 -0.0032 0.0077 -2.433 -1.683 4.116 -0.868 -0.6 1.469 -0.812 -0.561 1.373 28 H 1 0.5992 0.721 0.348 0.8005 -0.5323 -0.2755 0.0134 -0.4436 0.8961 -0.21 -0.2022 0.4122 15.196 14.63 -29.826 5.422 5.22 -10.643 5.069 4.88 -9.949 29 O 17 0.5678 0.768 -0.2963 0.8232 -0.5283 0.2081 -0.0032 0.3621 0.9321 -0.0076 -0.0033 0.0109 -1.017 -0.445 1.462 -0.363 -0.159 0.522 -0.339 -0.149 0.488 30 C 13 0.6352 0.5996 -0.4869 0.7439 -0.6444 0.1769 0.2077 0.4746 0.8554 -0.0034 -0.0015 0.005 -1.84 -0.825 2.665 -0.657 -0.294 0.951 -0.614 -0.275 0.889 31 H 1 0.5443 0.8362 0.0673 0.8093 -0.5445 0.2204 -0.2209 0.0655 0.9731 -0.0021 -4.0E-4 0.0025 -1.1 -0.209 1.308 -0.392 -0.074 0.467 -0.367 -0.07 0.436 32 H 1 PT7900.900S 2024-11-13T10:52:00.000 -19.18952 -10.30989 -10.26792 -10.26161 -10.25805 -10.25557 -10.24712 -10.24254 -10.24250 -10.24201 -10.24183 -10.24130 -10.23844 -10.23350 -10.23173 -10.23031 -1.05275 -0.87635 -0.83387 -0.80882 -0.78381 -0.75712 -0.74203 -0.72310 -0.69303 -0.63492 -0.62189 -0.61305 -0.58734 -0.54050 -0.53781 -0.50888 -0.49616 -0.48418 -0.46736 -0.46291 -0.44950 -0.44320 -0.43457 -0.42893 -0.41932 -0.41603 -0.41378 -0.40453 -0.39753 -0.39504 -0.38615 -0.38102 -0.36247 -0.35456 -0.35166 -0.32328 -0.28929 -0.27768 -0.26894 -0.26539 -0.25541 -0.20024 -0.04478 -0.02816 -0.01283 0.01059 0.04283 0.05348 0.06068 0.07004 0.07088 0.07517 0.07816 0.08709 0.09519 0.10015 0.10343 0.10944 0.11234 0.11278 0.12181 0.12859 0.13095 0.14623 0.15368 0.15727 0.16100 0.16887 0.17583 0.18092 0.18396 0.19579 0.19991 0.20700 0.21133 0.21328 0.22086 0.22571 0.23191 0.23570 0.24525 0.24878 0.25355 0.25812 0.26981 0.27448 0.28000 0.28343 0.29111 0.29713 0.29837 0.30701 0.31088 0.31287 0.31759 0.32378 0.32570 0.33805 0.34475 0.34740 0.35494 0.35588 0.36259 0.37093 0.37445 0.37766 0.38473 0.38716 0.38829 0.39336 0.39408 0.39680 0.40602 0.41104 0.41475 0.42053 0.42393 0.42496 0.42911 0.43395 0.43811 0.44244 0.44848 0.45088 0.45853 0.46480 0.46815 0.47464 0.47846 0.48451 0.48635 0.50012 0.50516 0.51638 0.51931 0.52726 0.53480 0.53815 0.54480 0.55484 0.56179 0.56998 0.57957 0.58999 0.59351 0.59843 0.60704 0.61276 0.61420 0.62485 0.63411 0.63679 0.64146 0.64876 0.65967 0.66686 0.67293 0.67689 0.68152 0.69138 0.69762 0.70531 0.71244 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1.66049 1.67626 1.67782 1.69038 1.69304 1.70427 1.71642 1.72416 1.74395 1.75216 1.76920 1.77426 1.78793 1.80369 1.81215 1.81889 1.82674 1.84123 1.86142 1.89214 1.92305 1.92620 1.94117 1.94539 1.95023 1.96099 1.98433 1.98791 2.01061 2.01753 2.02089 2.03382 2.04396 2.06299 2.07041 2.08442 2.09291 2.09715 2.11536 2.13186 2.14253 2.17328 2.17834 2.20879 2.21293 2.22968 2.24150 2.24985 2.25158 2.26874 2.29079 2.30950 2.32247 2.33762 2.34832 2.36705 2.37400 2.38838 2.39943 2.40773 2.45142 2.47554 2.48060 2.48551 2.50092 2.51430 2.53524 2.54549 2.56158 2.57049 2.57288 2.58297 2.60359 2.61596 2.62860 2.63437 2.63867 2.64832 2.65304 2.67217 2.67311 2.67984 2.68057 2.68363 2.69707 2.70780 2.71498 2.72117 2.72817 2.73416 2.74556 2.75017 2.75705 2.76615 2.77018 2.77836 2.78092 2.79184 2.79698 2.80265 2.80428 2.81129 2.81893 2.83310 2.83782 2.84329 2.84405 2.86377 2.86830 2.87141 2.87830 2.90156 2.91214 2.91498 2.92498 2.93129 2.93906 2.94626 2.95209 2.95827 2.96671 2.97277 2.97573 2.97721 2.98539 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1.69096 1.69542 1.70558 1.71673 1.72560 1.74461 1.75331 1.76929 1.77645 1.78848 1.80387 1.81307 1.81964 1.82798 1.84349 1.86283 1.89548 1.92325 1.92649 1.94473 1.94552 1.95087 1.96222 1.98625 1.98919 2.01093 2.01805 2.02308 2.03694 2.04485 2.06411 2.07145 2.08594 2.09501 2.09825 2.11787 2.13250 2.14374 2.17481 2.17922 2.20973 2.21404 2.23046 2.24395 2.25068 2.25615 2.27388 2.29090 2.30992 2.32302 2.33806 2.35041 2.36827 2.37588 2.38949 2.40022 2.40908 2.45272 2.47560 2.48283 2.48601 2.50156 2.51439 2.53551 2.54548 2.55971 2.56683 2.57336 2.58416 2.60320 2.61244 2.62753 2.63537 2.63607 2.64942 2.65247 2.67242 2.67263 2.67966 2.68063 2.68463 2.69608 2.70827 2.71440 2.71604 2.72233 2.73326 2.74582 2.75018 2.75514 2.76362 2.77046 2.77861 2.78334 2.79217 2.79961 2.80483 2.80536 2.80938 2.82384 2.83301 2.83971 2.84353 2.84592 2.86514 2.86802 2.87246 2.88018 2.90004 2.91432 2.91676 2.92615 2.93210 2.93879 2.94841 2.95481 2.95732 2.96787 2.97398 2.97619 2.97825 2.98476 2.99273 2.99335 3.00514 3.01714 3.02132 3.02629 3.03158 3.03783 3.04219 3.05145 3.05954 3.06902 3.08304 3.08960 3.09462 3.09611 3.10283 3.10620 3.11952 3.12446 3.12760 3.13688 3.14381 3.15199 3.15614 3.15925 3.17011 3.17928 3.18656 3.19612 3.20054 3.20790 3.21772 3.22752 3.23222 3.23844 3.25096 3.26199 3.27010 3.27941 3.28119 3.28920 3.29885 3.31111 3.31143 3.32440 3.32709 3.33053 3.34502 3.35031 3.35726 3.36073 3.36445 3.36992 3.38245 3.39019 3.39454 3.40142 3.40684 3.41725 3.42704 3.43066 3.43920 3.44247 3.45591 3.45909 3.46998 3.47991 3.48213 3.48406 3.48932 3.50029 3.50842 3.51763 3.52157 3.53143 3.53430 3.54553 3.55152 3.55909 3.57730 3.58407 3.58897 3.60508 3.60995 3.62509 3.63395 3.65344 3.66039 3.66591 3.68082 3.68518 3.69321 3.71697 3.72268 3.72670 3.73500 3.73953 3.74141 3.74979 3.75955 3.76246 3.76830 3.77387 3.78076 3.78194 3.79081 3.79900 3.80141 3.80811 3.81522 3.82054 3.82535 3.83299 3.84247 3.84785 3.86391 3.86857 3.87438 3.88935 3.89629 3.90149 3.90900 3.91337 3.93908 3.94344 3.94406 3.95788 3.96420 3.96926 3.97866 3.98264 4.00167 4.00423 4.01309 4.02831 4.04967 4.05667 4.06174 4.07299 4.07849 4.08587 4.08828 4.09737 4.11117 4.11641 4.12173 4.13261 4.14033 4.14904 4.15269 4.15597 4.16997 4.17197 4.18979 4.19328 4.21032 4.21412 4.21928 4.22600 4.23115 4.24286 4.25644 4.25805 4.27489 4.28239 4.28453 4.29038 4.29283 4.31078 4.33226 4.33911 4.35311 4.36240 4.37282 4.38699 4.39416 4.40582 4.42041 4.43938 4.44483 4.44588 4.46256 4.47698 4.48549 4.49710 4.50795 4.51771 4.52657 4.55147 4.56318 4.56892 4.57653 4.60185 4.60518 4.61640 4.62657 4.63748 4.64369 4.65003 4.66025 4.67020 4.67501 4.69028 4.70339 4.71034 4.71541 4.71799 4.72837 4.73624 4.73899 4.75615 4.77232 4.78610 4.79351 4.81650 4.82741 4.84282 4.84683 4.85875 4.88417 4.89353 4.90395 4.91428 4.92253 4.93442 4.96732 4.98425 5.02138 5.03431 5.04361 5.05586 5.07468 5.08146 5.09754 5.12125 5.13219 5.13627 5.15385 5.15828 5.16747 5.17479 5.19978 5.20249 5.21422 5.22996 5.23299 5.24442 5.24610 5.26219 5.27031 5.28949 5.29773 5.31094 5.32293 5.32883 5.33978 5.36237 5.41700 5.43489 5.47592 5.50884 5.54872 5.56695 5.58915 5.59734 5.61499 5.63096 5.63695 5.65130 5.67151 5.70612 5.76554 5.77718 5.79427 5.87322 5.87641 5.95786 6.04888 6.07413 6.12326 6.35561 6.46817 6.55088 6.63825 6.86073 6.87389 7.10226 7.14371 22.63351 22.78304 22.87506 23.03210 23.09344 23.15345 23.16282 23.19048 23.23793 23.24713 23.44071 23.49737 23.58184 23.63385 24.03816 43.91111 2-A. -0.7436 -4.5530 -1.2057 4.7683 -82.5223 -99.3182 -93.6963 7.6691 -2.0303 2.0385 9.3233 -7.4726 -1.8507 7.6691 -2.0303 2.0385 -18.2540 -41.6976 -3.5746 13.6917 1.6026 -24.6688 -12.4136 1.8825 3.3124 8.0503 -2833.0697 -1365.4562 -891.2969 -4.1965 -85.1941 63.2317 -0.7000 -7.9466 16.3059 -667.5175 -662.6311 -351.1001 2.2218 -11.4329 7.1601 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-11-13T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.6772352 S2=0.808457 S2-1=0. S2A=0.752536 RMSD=6.742e-09 Dipole=0.0641609,1.3913815,1.2566936 Quadrupole=4.363216,-3.6824513,-0.6807648,-7.5431142,-2.0108467,0.127905 PG=C01 [X(C15H17O1)] 0 -0.9395507919 3.0687968454 -0.6809644366 0 -0.3052064824 0.1603833046 -2.3968643765 0 0.3646689479 -0.346135838 -3.0969998098 0 -1.287235016 0.4680765135 -2.7637787028 0 0.0650091524 0.4091418274 -1.114560756 0 1.3759266451 -0.055967258 -0.5675640661 0 1.9332182295 -1.2786292109 -0.9688546177 0 2.0669671517 0.721017322 0.3734154416 0 3.1579920676 -1.7039394144 -0.4559692205 0 1.3924370322 -1.9128011012 -1.6754900718 0 3.2928626374 0.297322507 0.8842042692 0 1.6405999724 1.6722505112 0.7021203593 0 3.8430399571 -0.9166956952 0.4704094073 0 3.5747881542 -2.6620530035 -0.7757102959 0 3.8209741257 0.9191866156 1.6110567798 0 4.8010858456 -1.2521515938 0.8746083975 0 -0.8354545036 1.0701152655 -0.2197677639 0 -1.3560822766 2.2714952072 -0.0420869263 0 -2.4178188058 2.7126455774 0.9189790201 0 -2.91076422 1.8697442022 1.4178865189 0 -1.9903904871 3.3762106392 1.6886728215 0 -3.1845845507 3.2978153708 0.3874407227 0 -1.3685944369 -0.5898617422 1.3334091163 0 -0.6239065309 -1.2020722305 0.8152506732 0 -2.6803804269 -0.8433909878 1.021121459 0 -3.493891148 -0.3732096399 1.5822625325 0 -3.0417442306 -1.712773039 -0.0889545193 0 -4.1395684754 -1.8309682617 -0.256716445 0 -2.2500003599 -2.2966170807 -0.81070337 0 -0.9200914705 0.0707481964 2.5995791373 0 -1.6763373196 0.7578778769 3.0033782805 0 -0.7390743895 -0.7138289638 3.3544917054 0 0.0266882433 0.6117251582 2.4665609864 Gaussian 16 13-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-.9396,3.0688,-.681;-.3052,.1604,-2.3969;.3647,-.3461,-3.097;-1.2872,.4681,-2.7638;.065,.4091,-1.1146;1.3759,-.056,-.5676;1.9332,-1.2786,-.9689;2.067,.721,.3734;3.158,-1.7039,-.456;1.3924,-1.9128,-1.6755;3.2929,.2973,.8842;1.6406,1.6723,.7021;3.843,-.9167,.4704;3.5748,-2.6621,-.7757;3.821,.9192,1.6111;4.8011,-1.2522,.8746;-.8355,1.0701,-.2198;-1.3561,2.2715,-.0421;-2.4178,2.7126,.919;-2.9108,1.8697,1.4179;-1.9904,3.3762,1.6887;-3.1846,3.2978,.3874;-1.3686,-.5899,1.3334;-.6239,-1.2021,.8153;-2.6804,-.8434,1.0211;-3.4939,-.3732,1.5823;-3.0417,-1.7128,-.089;-4.1396,-1.831,-.2567;-2.25,-2.2966,-.8107;-.9201,.0707,2.5996;-1.6763,.7579,3.0034;-.7391,-.7138,3.3545;.0267,.6117,2.4666; chk=alk_rad_iso_ts3.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_iso_ts3.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1028.9836508312 33 33 33 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0368123856 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 3.435924 0.000000 4.381778 1.093382 0.000000 3.350037 1.092557 1.871567 0.000000 2.875919 1.357661 2.142500 2.133532 0.000000 3.890816 2.493864 2.739505 3.491477 1.494669 0.000000 5.218793 3.020019 2.803372 4.079712 2.521905 1.402323 0.000000 3.957643 3.689982 4.010040 4.599635 2.513797 1.402385 2.412087 0.000000 6.294402 4.385945 4.076926 5.459275 3.803340 2.429820 1.394278 2.785432 0.000000 5.589594 2.774972 2.351901 3.746144 2.732787 2.162315 1.092681 3.404410 2.155931 0.000000 5.295672 4.871372 4.983808 5.857835 3.798237 2.430450 2.786769 1.394002 2.412323 3.879214 0.000000 3.243523 3.959244 4.487226 4.694114 2.716295 2.160761 3.403744 1.093014 3.878442 4.308969 2.157210 0.000000 6.331113 5.156482 5.015078 6.220714 4.306216 2.811564 2.418656 2.417839 1.395428 3.406254 1.395622 3.406916 0.000000 7.295949 5.064449 4.588760 6.114687 4.676067 3.416138 2.155439 3.878038 1.092673 2.476618 3.404806 4.971042 2.161260 0.000000 5.704102 5.802119 5.976026 6.740659 4.668662 3.416953 3.879428 2.155822 3.404839 4.971854 1.092672 2.479375 2.161487 4.310747 0.000000 7.351552 6.226717 6.022984 7.298267 5.398807 3.904156 3.409358 3.408811 2.162014 4.307940 2.162337 4.309356 1.092593 2.493026 2.493529 0.000000 2.053842 2.418372 3.424110 2.653026 1.431215 2.505839 3.707193 2.982916 4.868140 3.997552 4.342691 2.709851 5.129529 5.804170 5.005699 6.193639 0.000000 1.103337 3.332583 4.375554 3.265680 2.576443 3.627269 4.927655 3.780726 6.029282 5.265995 5.134984 3.145321 6.120301 7.013671 5.600316 7.153121 1.321339 0.000000 2.207247 4.687429 5.764240 4.458589 3.950424 4.926209 6.198848 4.937360 7.244748 6.530243 6.200555 4.195261 7.250633 8.226220 6.528247 8.236150 2.549221 1.498515 0.000000 3.119068 4.925766 6.001898 4.699664 4.171556 5.101578 6.250836 5.214240 7.287822 6.511080 6.422018 4.611533 7.367213 8.210447 6.801263 8.337507 2.761925 2.170245 1.096534 0.000000 2.610354 5.465620 6.504216 5.364326 4.570151 5.310606 6.642642 5.024152 7.544088 7.122834 6.167616 4.130479 7.344530 8.573507 6.309909 8.258849 3.208442 2.149017 1.102471 1.786016 0.000000 2.496821 5.087893 6.165785 4.640856 4.600033 5.740919 6.998235 5.849691 8.121402 7.235699 7.155910 5.101362 8.194907 9.086367 7.498864 9.203829 3.293898 2.140385 1.101311 1.782185 1.767894 0.000000 4.198519 3.950772 4.763625 4.232352 3.007621 3.380997 4.083722 3.800405 4.993298 4.292661 4.766347 3.817189 5.292705 5.760156 5.411648 6.222064 2.334978 3.174824 3.489868 2.904322 4.030208 4.393940 0.000000 4.536366 3.503646 4.124998 4.004854 2.606681 2.687948 3.118939 3.336809 4.021272 3.282463 4.194523 3.660945 4.489317 4.721413 4.988989 5.425548 2.505764 3.651956 4.307423 3.876718 4.857038 5.195102 1.094463 0.000000 4.607906 4.281547 5.145727 4.241022 3.696910 4.426916 5.043286 5.040258 6.083497 5.000319 6.082730 5.010098 6.547035 6.757460 6.761828 7.494057 2.933439 3.547773 3.567179 2.751654 4.327441 4.219640 1.372073 2.097646 0.000000 4.847088 5.126976 6.065040 4.946228 4.533288 5.332684 6.064775 5.794980 7.083275 6.071202 6.855430 5.596566 7.440575 7.795195 7.428215 8.371377 3.521049 3.768714 3.334723 2.323338 4.041038 3.872944 2.150756 3.084174 1.094417 0.000000 5.256720 4.040272 4.745491 3.871575 3.899527 4.742351 5.070794 5.677680 6.210596 4.713711 6.716753 5.831683 6.953192 6.719469 7.544147 7.915214 3.553772 4.326436 4.581435 3.888722 5.492091 5.035211 2.466471 2.631414 1.455568 2.189026 0.000000 5.867521 4.821623 5.528118 4.439231 4.840709 5.802408 6.139296 6.740236 7.301385 5.711629 7.814880 6.826585 8.067629 7.776333 8.626828 9.030516 4.397138 4.962264 4.999111 4.243763 5.959716 5.256553 3.427410 3.728874 2.176559 2.433886 1.116840 0.000000 5.524652 3.512119 3.983469 3.519226 3.573896 4.269306 4.308205 5.398561 5.451925 3.763312 6.350163 5.759975 6.377348 5.836346 7.284439 7.324548 3.699329 4.717787 5.302139 4.770932 6.204454 5.797126 2.878734 2.546750 2.377536 3.312559 1.220104 2.023412 0.000000 4.444169 5.034935 5.854521 5.390572 3.857430 3.913892 4.764023 3.781689 5.395985 5.249616 4.554430 3.566833 5.309975 6.250178 4.916780 6.120250 2.992426 3.465801 3.470911 2.931819 3.591848 4.520558 1.496912 2.211702 2.534915 2.802941 3.861421 4.705314 4.359255 0.000000 4.411075 5.603536 6.526804 5.787528 4.484565 4.767629 5.740635 4.574974 6.434157 6.200138 5.421804 4.139316 6.299496 7.317907 5.673184 7.108368 3.345631 3.415913 2.952225 2.296484 2.946650 3.945785 2.167926 3.120403 2.738888 2.569520 4.187001 4.837132 4.919985 1.098685 0.000000 5.534741 5.833574 6.555547 6.255447 4.677611 4.504279 5.113851 4.338141 5.539590 5.592995 4.835418 4.288508 5.418012 6.282003 5.147849 6.093684 3.995882 4.563946 4.526658 3.891211 4.590116 5.556726 2.120481 2.588318 3.038103 3.293301 4.261162 5.084504 4.704994 1.103731 1.779793 0.000000 4.108252 4.895587 5.655523 5.394764 3.587052 3.387060 4.360089 2.925054 4.869143 5.039354 3.642883 2.615851 4.570036 5.815407 3.901670 5.366863 2.858282 3.310620 3.575541 3.363177 3.509430 4.674408 2.162096 2.537708 3.396304 3.761191 4.620523 5.544428 4.937836 1.098518 1.791600 1.769719 0.000000 C15H17O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.3045,-2.2179,2.1648;-.0307,.9685,2.3375;.7805,1.5965,2.7159;-1.0079,1.0544,2.8184;.1625,.1032,1.3094;1.4702,.0102,.5915;2.2587,1.1498,.3762;1.9257,-1.2238,.1054;3.4787,1.0541,-.2918;1.9036,2.1249,.7182;3.1468,-1.3202,-.56;1.3177,-2.1192,.2582;3.9281,-.1812,-.7602;4.0776,1.9532,-.4556;3.4894,-2.2913,-.9255;4.8826,-.255,-1.2867;-.9199,-.7027,.8326;-1.6464,-1.7301,1.236;-2.8575,-2.343,.6013;-3.2528,-1.7378,-.2232;-2.6248,-3.3504,.2185;-3.6526,-2.4665,1.3533;-1.3264,.1482,-1.3035;-.4427,.772,-1.1363;-2.5403,.7623,-1.1253;-3.4724,.2562,-1.3952;-2.64,2.0896,-.5362;-3.6809,2.4794,-.4268;-1.6944,2.7712,-.1759;-1.1225,-1.0841,-2.1285;-2.0183,-1.7195,-2.1596;-.8918,-.7746,-3.1625;-.2691,-1.6781,-1.7741; 0.7024799 0.3703465 0.3295173 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 826 826 826 826 826 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.399931753773 -656.414881652205 -0.014949898432 -656.413604268833 0.001277383373 -656.415553956037 -0.001949687204 -656.415596168386 -0.000042212349 -656.415604213320 -0.000008044934 -656.415608174031 -0.000003960711 -656.415610108389 -0.000001934358 -656.415610754635 -0.000000646246 -656.415610877557 -0.000000122922 -656.415610911261 -0.000000033704 -656.415610917758 -0.000000006497 -656.415610919580 -0.000000001822 -656.415610919953 -0.000000000373 -656.415610920068 -0.000000000115 -656.415610920100 -0.000000000032 -656.415610920 16 0.8101 6.527058967900e+02 -3.583949057081e+03 1.245884103808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525800452 LenY= 7525109060 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8101 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.02148 0.02719 -0.00430 -0.00487 -0.00874 0.00704 -0.00365 -0.00370 0.00134 0.00038 0.00130 0.00030 -0.00137 -0.00017 -0.00017 0.00030 0.17420 -0.01078 0.01825 -0.00016 -0.00201 -0.00171 -0.01394 0.00631 0.02360 -0.00453 -0.01407 -0.00036 0.01361 0.01070 -0.00040 -0.00316 -0.00188 96.01443 30.56949 -19.23410 -21.78548 -9.82962 7.91937 -4.09872 -4.15715 1.51078 1.69850 1.46158 1.36113 -1.54343 -0.73838 -0.75744 1.34383 195.83038 -12.11490 20.51592 -0.73026 -8.98190 -7.63813 -15.67430 28.18799 26.53530 -20.25370 -15.81875 -1.60487 -8.25137 12.02464 -1.77344 -14.13661 -8.39474 34.26034 10.90795 -6.86321 -7.77360 -3.50745 2.82583 -1.46253 -1.48337 0.53909 0.60607 0.52153 0.48569 -0.55074 -0.26347 -0.27027 0.47951 69.87715 -4.32290 7.32059 -0.26058 -3.20496 -2.72547 -5.59298 10.05818 9.46846 -7.22702 -5.64452 -0.57266 -2.94430 4.29069 -0.63281 -5.04429 -2.99545 32.02697 10.19688 -6.41581 -7.26685 -3.27881 2.64162 -1.36719 -1.38667 0.50394 0.56656 0.48753 0.45403 -0.51483 -0.24630 -0.25266 0.44825 65.32198 -4.04110 6.84338 -0.24359 -2.99604 -2.54780 -5.22838 9.40250 8.85122 -6.75591 -5.27657 -0.53533 -2.75236 4.01099 -0.59156 -4.71546 -2.80018 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 -0.000750 -0.153497 0.005813 0.012921 0.063083 0.005459 0.001626 0.011510 -0.000898 0.003350 -0.000657 0.003556 0.004394 0.000818 0.000496 -0.000196 -0.224202 -0.007418 0.010958 0.001791 -0.001387 0.002392 0.091801 -0.004115 -0.180564 0.005494 0.001533 -0.000047 -0.260230 -0.003991 -0.002223 -0.000527 -0.003038 0.004701 0.148900 0.003330 -0.009442 -0.027962 -0.014258 0.010314 0.007966 -0.005866 -0.002192 -0.005508 -0.000797 0.008905 -0.000484 -0.000190 0.000846 -0.175608 0.007066 -0.003758 0.002310 0.004007 -0.000468 0.034499 -0.000052 -0.081020 -0.007506 0.007621 0.002537 -0.108816 -0.003100 -0.000479 -0.001428 -0.002249 -0.003951 0.004597 -0.009143 -0.003480 -0.035121 0.008798 -0.011940 -0.019476 0.006764 -0.001158 0.006166 -0.002759 -0.013299 -0.000334 -0.000305 -0.000650 0.399810 0.000352 -0.007200 -0.004101 -0.002620 -0.001924 -0.126300 0.004167 0.261584 0.002012 -0.009154 -0.002490 0.369046 0.007092 0.002702 0.001955 0.005287 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 0.004598 -0.111519 0.014765 -0.007472 0.075714 -0.001464 0.000667 -0.001374 -0.000394 0.002713 -0.002203 -0.006236 0.002447 0.000891 -0.001105 0.000177 -0.190933 0.076038 0.018222 0.004889 0.002245 0.003305 -0.001743 -0.007828 0.004785 0.018038 0.005783 -0.004999 -0.002831 -0.001653 -0.000305 -0.000983 -0.001986 -0.000087 0.091751 0.019685 -0.012693 -0.033313 0.009960 -0.017112 -0.011802 0.005874 -0.002458 0.005866 -0.001765 -0.013006 -0.000281 -0.000348 -0.000003 0.260558 0.019651 0.014643 0.003753 0.000842 -0.001608 -0.014899 -0.006492 -0.001855 0.012913 0.009476 -0.000985 0.010108 0.000491 0.001553 -0.000699 -0.002625 -0.004969 -0.256673 -0.001695 -0.006259 0.133822 -0.004025 0.000537 0.001345 -0.002361 -0.001644 -0.001825 0.001197 0.004840 -0.000444 0.000508 0.000154 -0.320218 -0.057449 0.005845 -0.000175 0.001373 -0.001259 0.105187 -0.004157 -0.205264 -0.002605 0.007179 0.001989 -0.311683 0.005925 0.003177 0.000454 0.004338 -0.3494 0.4825 0.8032 0.8427 -0.2128 0.4945 0.4095 0.8496 -0.3323 -0.0069 -0.002 0.0089 -3.681 -1.047 4.728 -1.313 -0.373 1.687 -1.228 -0.349 1.577 1 H 1 0.7537 -0.2174 -0.6202 0.6036 0.6024 0.5223 -0.2601 0.768 -0.5852 -0.1968 -0.1854 0.3822 -26.414 -24.878 51.293 -9.425 -8.877 18.303 -8.811 -8.299 17.109 2 C 13 -0.6005 0.3408 0.7234 -0.2068 0.8077 -0.5522 0.7724 0.4812 0.4145 -0.0263 7.0E-4 0.0256 -14.023 0.378 13.645 -5.004 0.135 4.869 -4.678 0.126 4.551 3 H 1 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0.0057 -1.899 -1.136 3.036 -0.678 -0.405 1.083 -0.633 -0.379 1.013 10 H 1 0.4113 0.9095 -0.06 0.7609 -0.3789 -0.5267 0.5018 -0.171 0.8479 -0.0064 -0.0036 0.01 -0.857 -0.486 1.343 -0.306 -0.173 0.479 -0.286 -0.162 0.448 11 C 13 0.5817 0.8131 0.0217 0.1403 -0.1266 0.982 0.8012 -0.5682 -0.1877 -0.0052 -0.0032 0.0084 -2.789 -1.689 4.478 -0.995 -0.603 1.598 -0.93 -0.563 1.494 12 H 1 0.4598 -0.1775 0.8701 0.1455 0.9816 0.1234 0.876 -0.0699 -0.4772 -0.0212 0.0099 0.0113 -2.84 1.325 1.514 -1.013 0.473 0.54 -0.947 0.442 0.505 13 C 13 -0.3473 0.8521 0.3917 0.4011 -0.2426 0.8833 0.8477 0.4638 -0.2575 -0.0011 -3.0E-4 0.0014 -0.561 -0.181 0.742 -0.2 -0.065 0.265 -0.187 -0.061 0.248 14 H 1 0.5018 0.8082 -0.3084 0.4299 0.0764 0.8997 0.7506 -0.584 -0.309 -0.0011 -4.0E-4 0.0015 -0.571 -0.228 0.799 -0.204 -0.082 0.285 -0.19 -0.076 0.267 15 H 1 0.047 -0.1063 0.9932 0.9861 -0.1537 -0.0631 0.1594 0.9824 0.0976 -7.0E-4 -2.0E-4 9.0E-4 -0.356 -0.119 0.475 -0.127 -0.043 0.169 -0.119 -0.04 0.158 16 H 1 0.7164 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4.02337 4.03542 4.04059 4.04566 4.05219 4.06565 4.07052 4.08522 4.08849 4.10841 4.11862 4.12257 4.13250 4.14283 4.15114 4.16029 4.17017 4.17181 4.18093 4.18872 4.19579 4.20548 4.21054 4.21157 4.21398 4.23351 4.24038 4.24733 4.25952 4.27061 4.27405 4.28217 4.28796 4.29711 4.30600 4.31499 4.32009 4.33574 4.34178 4.34806 4.35660 4.36606 4.37728 4.39811 4.40750 4.42294 4.43517 4.43919 4.45670 4.46443 4.47752 4.49473 4.51591 4.52087 4.52772 4.54378 4.56487 4.56739 4.58437 4.59676 4.61638 4.63419 4.64554 4.66092 4.66609 4.67385 4.68747 4.70408 4.71029 4.71328 4.72699 4.74672 4.75004 4.75717 4.76056 4.76608 4.77520 4.78084 4.79370 4.79486 4.81569 4.83345 4.84414 4.84927 4.85544 4.87628 4.89645 4.91708 4.92663 4.94416 4.95671 4.97170 4.98559 4.99756 5.01001 5.01849 5.02214 5.03776 5.05439 5.09715 5.11316 5.14975 5.15948 5.17259 5.18630 5.19617 5.20085 5.21796 5.23948 5.25297 5.27089 5.27769 5.28643 5.29822 5.31320 5.32651 5.34088 5.34766 5.35918 5.36307 5.37537 5.41104 5.42612 5.43493 5.44085 5.45337 5.45504 5.47005 5.48021 5.48875 5.51478 5.53000 5.53202 5.58787 5.61856 5.64278 5.64319 5.67487 5.68301 5.69871 5.71988 5.73000 5.73735 5.75864 5.80847 5.84744 5.87141 5.88197 5.98332 5.99281 6.06994 6.14896 6.17133 6.20180 6.41266 6.43629 6.60358 6.68863 6.85834 6.89367 7.11547 7.14939 22.73607 22.88656 22.97559 23.13565 23.19275 23.25405 23.26342 23.29458 23.33875 23.34951 23.54731 23.60248 23.68556 23.73880 24.13770 44.03197 2-A. -0.7770 -4.5099 -1.0598 4.6975 -81.8348 -98.6694 -93.6170 7.9256 -2.3209 2.4359 9.5389 -7.2956 -2.2433 7.9256 -2.3209 2.4359 -18.8388 -42.3403 -1.6096 15.1448 1.7814 -26.3204 -12.3006 1.9947 3.8948 7.9362 -2810.2415 -1364.4597 -891.9352 -3.5553 -90.3924 64.7453 1.4787 -9.2339 16.9343 -663.8573 -661.7979 -351.3516 4.6493 -12.3802 8.1445 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-11-13T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.4156109 S2=0.810112 S2-1=0. 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