Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 31-Oct-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) 196.15989999999994 0 2 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-3.0264,2.7055,-.68;-1.6237,1.9939,-2.1513;-2.1999,3.0906,-1.3188;-1.477,3.4928,-.5864;-2.7996,4.2484,-2.0642;-3.1297,5.0929,-1.4103;-2.96,4.3034,-3.2587;-1.0225,.8228,-1.4454;-1.7922,.2651,-.876;-.5635,.1154,-2.1516;-.2562,1.1351,-.7157;.2371,2.8569,-3.2621;.2043,2.3038,-4.3656;-.1106,1.5607,-5.5408;.7845,3.743,-2.224;.1422,4.6236,-2.0739;.8754,3.222,-1.2594;1.7837,4.0963,-2.5202;.6638,.3054,-5.7958;1.2887,-.3709,-4.7378;.7855,-.2254,-7.0893;1.9932,-1.5534,-4.9598;1.2164,.032,-3.7247;1.4918,-1.4057,-7.3121;.3387,.2957,-7.9389;2.0962,-2.0774,-6.2482;2.4659,-2.0663,-4.1188;1.5778,-1.7988,-8.328;2.6514,-3.0016,-6.4249;-1.0968,1.9912,-6.3646;-1.3909,1.4292,-7.2538;-1.6384,2.9144,-6.1466;-2.1717,1.7804,-3.0743; /usr/local/CompChem/Gaussian/g16/g16 Output=RAld_Eny_CMe_TS.log chk=RAld_Eny_CMe_TS.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 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 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 R35 R36 R37 1 2 2 2 2 3 3 4 4 5 5 8 8 8 10 11 12 12 13 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 3 3 8 12 33 4 5 16 17 6 7 9 10 11 23 17 13 15 14 19 30 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 1.1133 1.4926 1.4937 2.3326 1.0945 1.1049 1.5019 2.4724 2.4617 1.118 1.2065 1.108 1.1 1.1032 2.3769 2.4355 1.2348 1.4705 1.4256 1.4968 1.3552 1.1002 1.1001 1.1004 1.4027 1.4035 1.3942 1.0926 1.3934 1.0922 1.3947 1.0926 1.3958 1.0927 1.0926 1.0922 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 3 3 8 8 12 1 1 1 2 2 4 3 3 16 3 3 6 2 2 2 9 9 10 8 8 2 2 13 13 13 19 12 12 12 16 16 17 4 4 4 11 14 14 20 19 19 22 19 19 24 20 20 26 10 21 21 26 22 22 24 14 14 31 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 10 11 12 12 12 14 14 14 15 15 15 15 15 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 24 26 26 26 30 30 30 8 12 33 12 33 33 2 4 5 4 5 5 16 17 17 6 7 7 9 10 11 10 11 11 23 17 13 15 15 19 30 30 16 17 18 17 18 18 15 11 15 15 20 21 21 22 23 23 24 25 25 26 27 27 20 26 28 28 24 29 29 31 32 32 117.8945 107.5617 114.8636 101.188 116.5601 94.0102 110.6386 103.3726 104.7774 112.6162 116.3448 108.0338 101.3152 113.8279 42.2713 114.2032 125.4199 120.3603 110.9739 111.6368 111.7299 107.2222 106.5654 108.4704 139.4646 114.6848 103.8068 100.5876 155.5976 117.602 119.7513 122.6374 111.1837 111.367 109.9652 107.9169 108.0505 108.2404 95.6441 65.746 96.2366 124.2762 120.421 121.272 118.307 120.9263 119.4802 119.5924 120.7761 120.0635 119.1521 120.2067 119.6162 120.177 132.5412 120.3473 119.5522 120.0982 119.4272 120.316 120.2552 121.8294 120.5304 117.6331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 12 12 13 13 14 14 10 10 -1 -2 171.482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.4852 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 8 8 12 12 12 33 33 33 3 3 3 12 12 12 33 33 33 3 3 8 8 33 33 1 1 2 2 5 5 1 1 2 2 4 4 3 17 3 3 16 16 2 9 11 2 9 10 8 8 8 2 2 15 15 2 2 2 13 13 13 13 13 30 30 13 13 19 19 12 17 18 12 12 16 16 18 18 14 14 21 21 14 14 20 20 19 19 23 23 19 22 19 19 25 25 20 20 27 27 21 21 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 10 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 16 16 17 17 17 17 10 10 10 11 11 11 23 17 17 14 14 14 14 15 15 15 15 15 15 19 19 19 19 30 30 30 30 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 24 26 26 26 26 26 26 26 26 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 13 15 13 15 13 15 16 17 16 17 16 17 6 7 6 7 6 7 15 15 11 15 11 15 23 23 23 17 17 17 20 4 15 19 30 19 30 16 17 18 16 17 18 20 21 20 21 31 32 31 32 4 4 4 4 11 4 11 4 11 22 23 22 23 24 25 24 25 26 27 26 27 10 10 26 28 26 28 24 29 24 29 22 29 22 29 -60.4019 54.7259 -179.786 -173.8426 -58.7148 66.7733 83.0069 -161.8653 -36.3772 64.7231 -175.727 -54.059 -178.3591 -58.8091 62.8588 -78.0724 41.4776 163.1455 -143.6096 37.0234 92.1394 -87.2275 -25.9458 154.6873 -171.7899 145.6512 68.7701 26.2113 -61.1119 -103.6707 63.1643 -115.3512 -174.3284 7.1561 -46.5564 134.9282 -88.8754 24.2277 -68.7702 56.1299 -149.1587 -24.2587 64.0769 -174.1802 -59.4565 -28.0483 -149.4182 95.4292 -136.3019 70.2267 -10.3993 -98.1586 74.7581 82.7366 -104.3466 -70.83 49.5614 169.5433 110.6581 -128.9505 -8.9686 22.9892 -157.002 -155.8931 24.1157 -177.7101 1.2975 1.149 -179.8434 81.9313 -40.4777 -157.3083 -81.5518 -16.7402 40.7445 105.5562 157.4517 -137.7366 178.8835 -0.7219 -1.1251 179.2695 -179.0204 2.0383 0.9882 -177.9531 0.5445 -179.5712 -179.8505 0.0337 73.3248 -106.2859 -0.2719 -179.7251 178.679 -0.7743 0.1975 179.7388 -179.6862 -0.1448 -0.3323 -179.8739 179.118 -0.4237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03953 0.00032 0.00059 0.00098 0.00132 0.00151 0.00185 0.00227 0.00326 0.00487 0.00575 0.00788 0.00976 0.01292 0.01468 0.01751 0.01855 0.01911 0.02029 0.02058 0.02318 0.02401 0.02435 0.02612 0.02650 0.02740 0.02934 0.02970 0.03029 0.03070 0.03140 0.03542 0.03734 0.03835 0.03989 0.04348 0.04622 0.05000 0.05108 0.05393 0.05757 0.06156 0.06994 0.07486 0.07889 0.09570 0.10253 0.10774 0.11298 0.12119 0.12141 0.12624 0.13515 0.14261 0.15324 0.17357 0.19185 0.19381 0.19805 0.20745 0.22402 0.25627 0.26781 0.27913 0.28971 0.29157 0.29410 0.30510 0.30962 0.31229 0.32033 0.32703 0.32731 0.34099 0.34424 0.34704 0.35532 0.35923 0.36325 0.36390 0.36516 0.36593 0.36736 0.36907 0.38028 0.41622 0.43419 0.48256 0.48946 0.52372 0.57995 0.90291 0.91381 5.750112911e-08 -1.82706771e-08 Linear search 1 2 0.00018457 0.00000006 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.10369 2.82101 2.82323 4.38858 2.06837 2.08791 2.83812 4.66830 4.65805 2.11263 2.27998 2.09367 2.07857 2.08467 4.48676 4.61564 2.33611 2.78010 2.69220 2.82879 2.56223 2.07921 2.07893 2.07943 2.65068 2.65219 2.63467 2.06467 2.63324 2.06392 2.63554 2.06477 2.63769 2.06485 2.06466 2.06399 2.06430 2.05625 1.87562 2.00346 1.76992 2.03279 1.64544 1.93001 1.80449 1.82880 1.96546 2.03081 1.88604 1.76949 1.98792 0.73752 1.99317 2.18896 2.10076 1.93619 1.94834 1.94999 1.87153 1.86040 1.89340 2.43109 2.00193 1.81799 1.76255 2.70249 2.05276 2.09024 2.14004 1.94037 1.94348 1.91982 1.88313 1.88586 1.88934 1.66937 1.14470 1.67463 2.16421 2.10180 2.11667 2.06471 2.11064 2.08531 2.08721 2.10801 2.09557 2.07946 2.09802 2.08769 2.09748 2.31683 2.10048 2.08657 2.09610 2.08434 2.09993 2.09888 2.12650 2.10349 2.05308 2.99082 2.97276 -1.05191 0.95715 -3.13503 -3.03471 -1.02565 1.16535 1.44414 -2.82999 -0.63899 1.12802 -3.06894 -0.94524 -3.11465 -1.02843 1.09528 -1.35731 0.72891 2.85262 -2.50552 0.64774 1.60944 -1.52048 -0.45186 2.70140 -2.99828 2.54210 1.20132 0.45852 -1.06617 -1.80898 1.10492 -2.01054 -3.04119 0.12654 -0.81064 2.35710 -1.54834 0.42628 -1.20069 0.97677 -2.60404 -0.42658 1.11191 -3.04724 -1.04418 -0.48853 -2.60629 1.66657 -2.37601 1.22536 -0.17576 -1.70625 1.31085 1.44963 -1.81646 -1.23435 0.86613 2.96066 1.93386 -2.24884 -0.15432 0.39948 -2.74169 -2.72369 0.41832 -3.10236 0.02190 0.02043 -3.13849 1.42205 -0.71375 -2.75286 -1.41776 -0.29252 0.71612 1.84136 2.75297 -2.40498 3.12247 -0.01240 -0.01953 3.12879 -3.12483 0.03514 0.01718 -3.10605 0.00943 -3.13415 -3.13889 0.00071 1.28644 -1.84852 -0.00474 -3.13684 3.11865 -0.01345 0.00345 3.13710 -3.13614 -0.00249 -0.00577 -3.13942 3.12628 -0.00738 -0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00005 0.00000 -0.00002 -0.00000 0.00002 0.00000 -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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0.00019 -0.00014 -0.00016 -0.00076 -0.00013 -0.00009 -0.00002 0.00002 -0.00035 -0.00038 -0.00035 -0.00042 -0.00046 -0.00043 -0.00011 -0.00013 -0.00007 -0.00009 0.00000 0.00001 -0.00003 -0.00003 0.00036 0.00040 0.00038 -0.00004 0.00050 -0.00009 0.00045 -0.00008 0.00046 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 2.10369 2.82100 2.82322 4.38939 2.06836 2.08792 2.83812 4.66898 4.65738 2.11263 2.27998 2.09368 2.07857 2.08468 4.48741 4.61452 2.33607 2.78006 2.69222 2.82879 2.56222 2.07921 2.07893 2.07943 2.65068 2.65219 2.63467 2.06467 2.63324 2.06392 2.63554 2.06477 2.63769 2.06485 2.06466 2.06399 2.06430 2.05631 1.87563 2.00353 1.76974 2.03288 1.64528 1.93005 1.80448 1.82881 1.96546 2.03080 1.88602 1.76946 1.98788 0.73751 1.99317 2.18896 2.10076 1.93622 1.94835 1.94997 1.87153 1.86038 1.89340 2.43100 2.00204 1.81782 1.76232 2.70289 2.05276 2.09023 2.14005 1.94035 1.94346 1.91984 1.88312 1.88586 1.88936 1.66915 1.14494 1.67509 2.16454 2.10178 2.11668 2.06472 2.11064 2.08529 2.08723 2.10801 2.09557 2.07946 2.09802 2.08769 2.09748 2.31666 2.10048 2.08657 2.09610 2.08435 2.09993 2.09888 2.12649 2.10349 2.05308 2.99091 2.97287 -1.05212 0.95694 -3.13529 -3.03473 -1.02566 1.16529 1.44427 -2.82985 -0.63890 1.12797 -3.06897 -0.94527 -3.11479 -1.02855 1.09515 -1.35770 0.72854 2.85224 -2.50545 0.64777 1.60955 -1.52042 -0.45178 2.70143 -2.99825 2.54215 1.20132 0.45853 -1.06614 -1.80893 1.10480 -2.01068 -3.04126 0.12645 -0.81074 2.35697 -1.54846 0.42614 -1.20068 0.97687 -2.60403 -0.42647 1.11213 -3.04698 -1.04394 -0.48834 -2.60611 1.66676 -2.37615 1.22520 -0.17652 -1.70638 1.31075 1.44961 -1.81644 -1.23470 0.86575 2.96031 1.93343 -2.24931 -0.15475 0.39937 -2.74182 -2.72376 0.41822 -3.10236 0.02191 0.02040 -3.13852 1.42241 -0.71335 -2.75248 -1.41781 -0.29203 0.71603 1.84181 2.75289 -2.40452 3.12246 -0.01241 -0.01952 3.12880 -3.12481 0.03514 0.01717 -3.10606 0.00943 -3.13416 -3.13890 0.00070 1.28644 -1.84851 -0.00474 -3.13684 3.11866 -0.01344 0.00345 3.13710 -3.13614 -0.00249 -0.00576 -3.13942 3.12628 -0.00737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000005 0.001114 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 1.961526e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 4 4 5 5 8 8 8 10 11 12 12 13 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 3 3 8 12 33 4 5 16 17 6 7 9 10 11 23 17 13 15 14 19 30 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 1.1132 1.4928 1.494 2.3223 1.0945 1.1049 1.5019 2.4704 2.4649 1.118 1.2065 1.1079 1.0999 1.1032 2.3743 2.4425 1.2362 1.4712 1.4247 1.4969 1.3559 1.1003 1.1001 1.1004 1.4027 1.4035 1.3942 1.0926 1.3935 1.0922 1.3947 1.0926 1.3958 1.0927 1.0926 1.0922 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 3 3 8 8 12 1 1 1 2 2 4 3 3 16 3 3 6 2 2 2 9 9 10 8 8 2 2 13 13 13 19 12 12 12 16 16 17 4 4 4 11 14 14 20 19 19 22 19 19 24 20 20 26 10 21 21 26 22 22 24 14 14 31 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 10 11 12 12 12 14 14 14 15 15 15 15 15 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 24 26 26 26 30 30 30 8 12 33 12 33 33 2 4 5 4 5 5 16 17 17 6 7 7 9 10 11 10 11 11 23 17 13 15 15 19 30 30 16 17 18 17 18 18 15 11 15 15 20 21 21 22 23 23 24 25 25 26 27 27 20 26 28 28 24 29 29 31 32 32 117.8147 107.4652 114.79 101.409 116.4702 94.2766 110.5815 103.3895 104.7824 112.6127 116.3566 108.0621 101.3843 113.8994 42.2567 114.2002 125.4183 120.3646 110.9357 111.6319 111.7259 107.2307 106.593 108.4841 139.2915 114.7019 104.1632 100.9865 154.8415 117.6146 119.7619 122.6152 111.1749 111.3533 109.9973 107.8955 108.0516 108.2511 95.6481 65.5867 95.9491 124.0001 120.4241 121.2764 118.2994 120.9308 119.4796 119.5885 120.7802 120.0676 119.144 120.2077 119.6156 120.1766 132.7445 120.3485 119.5515 120.0978 119.4242 120.3173 120.2569 121.8392 120.5209 117.6328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 12 13 14 10 -1 171.3616 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 8 8 8 12 12 12 33 33 33 3 3 3 12 12 12 33 33 33 3 3 8 8 33 33 1 1 2 2 5 5 1 1 2 2 4 4 3 17 3 3 16 16 2 9 11 2 9 10 8 8 8 2 2 15 15 2 2 2 13 13 13 13 13 30 30 13 13 19 19 12 17 18 12 12 16 16 18 18 14 14 21 21 14 14 20 20 19 19 23 23 19 22 19 19 25 25 20 20 27 27 21 21 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 10 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 16 16 17 17 17 17 10 10 10 11 11 11 23 17 17 14 14 14 14 15 15 15 15 15 15 19 19 19 19 30 30 30 30 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 24 26 26 26 26 26 26 26 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 13 15 13 15 13 15 16 17 16 17 16 17 6 7 6 7 6 7 15 15 11 15 11 15 23 23 23 17 17 17 20 4 15 19 30 19 30 16 17 18 16 17 18 20 21 20 21 31 32 31 32 4 4 4 4 11 4 11 4 11 22 23 22 23 24 25 24 25 26 27 26 27 10 10 26 28 26 28 24 29 24 29 22 29 22 -60.2697 54.8407 -179.6243 -173.8759 -58.7655 66.7695 82.7432 -162.1464 -36.6114 64.6308 -175.8374 -54.1581 -178.4564 -58.9246 62.7547 -77.7681 41.7637 163.443 -143.5557 37.1129 92.2144 -87.1171 -25.8899 154.7786 -171.789 145.6515 68.8307 26.2712 -61.0873 -103.6468 63.3071 -115.1952 -174.2475 7.2501 -46.446 135.0516 -88.7136 24.424 -68.7945 55.9647 -149.2006 -24.4414 63.7077 -174.594 -59.827 -27.9907 -149.3292 95.4876 -136.1354 70.2079 -10.0702 -97.7611 75.1059 83.0577 -104.0753 -70.7232 49.6257 169.6334 110.8018 -128.8493 -8.8416 22.8886 -157.0874 -156.0562 23.9678 -177.7522 1.2549 1.1707 -179.8223 81.4774 -40.8949 -157.7273 -81.2317 -16.7603 41.0308 105.5022 157.7335 -137.7951 178.9042 -0.7104 -1.119 179.2663 -179.0394 2.0132 0.9841 -177.9633 0.5404 -179.5738 -179.8454 0.0404 73.7077 -105.9122 -0.2717 -179.7276 178.6853 -0.7706 0.1976 179.7426 -179.6875 -0.1426 -0.3304 -179.8757 179.1225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0233394031 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 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-3.0264,2.7055,-.68;-1.6237,1.9939,-2.1513;-2.1999,3.0906,-1.3188;-1.477,3.4928,-.5864;-2.7996,4.2484,-2.0642;-3.1297,5.0929,-1.4103;-2.96,4.3034,-3.2587;-1.0225,.8228,-1.4454;-1.7922,.265,-.876;-.5635,.1154,-2.1516;-.2562,1.1351,-.7157;.2371,2.8569,-3.2621;.2043,2.3038,-4.3656;-.1106,1.5607,-5.5408;.7845,3.743,-2.224;.1422,4.6236,-2.0739;.8754,3.222,-1.2594;1.7837,4.0963,-2.5202;.6638,.3054,-5.7958;1.2887,-.3709,-4.7378;.7855,-.2254,-7.0893;1.9932,-1.5534,-4.9598;1.2164,.032,-3.7247;1.4919,-1.4057,-7.3121;.3388,.2957,-7.9389;2.0962,-2.0774,-6.2482;2.4659,-2.0663,-4.1188;1.5778,-1.7988,-8.328;2.6514,-3.0016,-6.4248;-1.0968,1.9912,-6.3646;-1.3909,1.4292,-7.2538;-1.6385,2.9144,-6.1466;-2.1716,1.7804,-3.0743; 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3.924959 3.521236 4.533502 3.870637 3.187387 1.470503 2.644690 4.069966 0.000000 3.957547 3.168565 2.899285 2.472432 2.965609 3.371358 3.336136 4.024622 4.916681 4.563765 3.764730 2.131237 3.261537 4.633045 1.100232 0.000000 3.978275 2.923911 3.078726 2.461689 3.899553 4.423133 4.458316 3.064758 4.000822 3.537987 2.435457 2.133391 3.307857 4.697054 1.100092 1.779162 0.000000 5.334572 4.020746 4.280647 3.838691 4.608374 5.134847 4.805224 4.443607 5.492600 4.636003 4.023210 2.116211 3.018775 4.375074 1.100421 1.780935 1.782962 0.000000 6.749031 4.622348 6.000118 6.471473 6.439469 7.519555 5.962524 4.694447 5.498939 3.850016 5.228974 3.621025 2.499994 1.496756 4.958748 5.724653 5.397221 5.133636 0.000000 6.674557 4.556779 5.986784 6.309571 6.723079 7.774828 6.487481 4.196020 4.980930 3.217965 4.564156 3.701640 2.910038 2.516719 4.847408 5.775462 5.017819 5.011809 1.402670 0.000000 8.012489 5.925667 7.294314 7.825047 7.623606 8.710051 7.015087 6.018457 6.744661 5.129987 6.599903 4.944594 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6.106630 7.379851 7.568043 3.479803 4.278232 3.334317 0.000000 1.0226120 0.2528839 0.2298788 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= 323 323 323 323 323 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= 323 323 323 323 323 MxSgAt= 33 MxSgA2= 33. 1 0.8079 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. 9989 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4621335601. 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= 1.80D-01 1.06D-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= 1.68D-02 1.99D-02. 96 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 3.99D-04 5.95D-03. 96 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 8.61D-06 5.91D-04. 96 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 1.20D-07 3.65D-05. 96 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 1.10D-09 3.17D-06. 96 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 9.45D-12 2.33D-07. 59 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 7.58D-14 1.88D-08. 5 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 6.10D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 736 with 102 vectors. 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0.000002193 -0.000000018 0.000001105 -0.000003324 -0.000000175 -0.000004515 0.000003957 0.001158073 0.000207956 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) open 1 1 1 -656.225615831912 -656.225713061403 -0.000097229491 -656.225725012583 -0.000011951180 -656.225727903861 -0.000002891278 -656.225729791271 -0.000001887410 -656.225730714299 -0.000000923028 -656.225731397387 -0.000000683088 -656.225731568369 -0.000000170982 -656.225731661324 -0.000000092955 -656.225731683983 -0.000000022658 -656.225731689671 -0.000000005688 -656.225731690855 -0.000000001184 -656.225731691352 -0.000000000497 -656.225731691673 -0.000000000321 -656.225731691761 -0.000000000089 -656.225731691776 -0.000000000015 -656.225731691782 -0.000000000006 -656.225731692 17 0.8113 6.487870097349e+02 -3.495164290977e+03 1.203132540047e+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. 0.8113 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.01709 0.26034 -0.02357 0.00490 0.00804 -0.00036 -0.00100 -0.02878 0.01809 0.00235 0.00548 -0.07042 0.07468 -0.04091 0.02771 -0.00161 -0.00251 -0.00403 0.01130 -0.00425 -0.00480 0.00287 0.00032 0.00297 0.00033 -0.00331 -0.00016 -0.00016 0.00027 0.04808 -0.00353 -0.00358 -0.00972 76.39892 292.66964 -26.49640 21.90345 9.04032 -1.62388 0.60750 -32.34935 80.87512 10.49734 24.48912 -79.17071 83.95811 -45.98677 31.14712 -7.17727 -11.23579 -17.99514 12.69792 -4.78073 -5.39646 3.22993 1.44838 3.33725 1.45358 -3.71861 -0.69398 -0.72255 1.21800 54.05606 -15.78218 -15.99958 -43.43600 27.26104 104.43181 -9.45457 7.81570 3.22581 -0.57944 0.21677 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2.04704 2.06442 2.07234 2.07542 2.08500 2.11097 2.11913 2.15367 2.18034 2.18985 2.19409 2.20723 2.23572 2.24376 2.24968 2.26110 2.30165 2.32009 2.32892 2.34924 2.35233 2.37080 2.37939 2.38703 2.39078 2.39480 2.43231 2.43495 2.46157 2.48299 2.49919 2.52082 2.52806 2.53820 2.55843 2.61723 2.64261 2.64725 2.65011 2.66912 2.69301 2.70408 2.72069 2.73183 2.73449 2.78402 2.79814 2.80353 2.81974 2.82109 2.83388 2.86975 2.88933 2.94971 2.95581 2.96675 2.97539 2.99614 3.01965 3.03441 3.05070 3.08510 3.10664 3.11355 3.12965 3.16295 3.17729 3.23610 3.25343 3.32114 3.37471 3.52303 3.58987 3.69911 3.73669 1.16966824e-01 -1.78683398e-01 1.82184594e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2973 -0.4542 4.6307 4.6624 -96.8435 -91.9509 -110.3642 -0.9664 -7.2881 21.8576 2.8761 7.7686 -10.6447 -0.9664 -7.2881 21.8576 44.7364 -385.0367 1153.0381 45.0699 -147.4539 433.3609 39.0012 -252.6764 452.5900 -13.3385 -1615.1899 -3449.2479 -11330.2275 794.9877 315.5335 831.9054 1152.2748 330.3950 1475.9405 -868.3670 -2526.0952 -2948.2164 461.0045 -130.2915 240.5804 0 -656.2257317 0.811279 0. 0.751617 4.231E-9 1.285E-5 2.1382796,5.7757772,-7.9140568,-0.7184626,-5.4185517,16.2506186 C01 [X(C15H17O1)] 0.1169668 -0.1786834 1.8218459 0.000003401 -0.000001868 0.000003195 0.000035998 0.000014458 -0.000024404 -0.000001691 0.000000155 0.000004780 0.000002469 -0.000000335 0.000002146 -0.000000543 -0.000001670 0.000002144 -0.000000191 -0.000002405 0.000002728 -0.000000522 -0.000003028 0.000002414 0.000004163 -0.000003116 0.000001258 0.000005138 -0.000000308 0.000001835 0.000002453 -0.000000188 0.000001320 0.000006329 0.000002032 0.000001467 -0.000045619 -0.000000525 0.000075832 -0.000003270 -0.000028716 -0.000061969 0.000014219 0.000002974 0.000023562 0.000010053 0.000003820 -0.000007341 -0.000001032 0.000001561 -0.000001043 -0.000002639 -0.000000467 -0.000002501 -0.000000173 0.000004366 -0.000000971 -0.000000445 0.000000175 -0.000001192 0.000001146 -0.000000089 -0.000001076 -0.000002832 0.000000753 -0.000000313 0.000001160 0.000002245 -0.000001830 0.000000405 0.000002536 -0.000002939 -0.000001313 0.000000557 -0.000001654 -0.000004481 -0.000000170 -0.000000150 0.000000252 0.000001459 -0.000002600 0.000002780 0.000002386 -0.000002613 -0.000002603 0.000000744 -0.000001633 0.000000853 0.000002108 -0.000002671 -0.000016050 0.000004947 -0.000010072 -0.000003809 -0.000001930 0.000000935 -0.000004532 -0.000001896 0.000001810 0.000000925 -0.000000562 0.000001546 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-3.0222,2.702,-.6788;-1.6205,1.9909,-2.1504;-2.1973,3.0882,-1.3187;-1.474,3.4922,-.5876;-2.8,4.2439,-2.0648;-3.1291,5.0895,-1.4117;-2.9639,4.2961,-3.259;-1.02,.8209,-1.4415;-1.7904,.2657,-.8709;-.5619,.1113,-2.1461;-.2533,1.1345,-.7128;.2283,2.8546,-3.2591;.2015,2.3046,-4.3658;-.1102,1.5637,-5.542;.7833,3.7446,-2.2274;.1412,4.6248,-2.0745;.8819,3.2262,-1.2621;1.7799,4.0982,-2.532;.6628,.3071,-5.7957;1.2846,-.3704,-4.7366;.7866,-.2236,-7.0891;1.9881,-1.5537,-4.9574;1.2108,.0323,-3.7236;1.492,-1.4048,-7.3107;.3423,.2981,-7.9395;2.0932,-2.0775,-6.2457;2.4583,-2.0675,-4.1156;1.5795,-1.7977,-8.3265;2.6476,-3.0024,-6.4214;-1.0923,1.9973,-6.3702;-1.3837,1.437,-7.2613;-1.6329,2.9214,-6.1534;-2.1728,1.7732,-3.0699; Gaussian 16 GINC-NODO02 AIMARA 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 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-3.0222,2.702,-.6788;-1.6205,1.9909,-2.1504;-2.1973,3.0882,-1.3187;-1.474,3.4922,-.5876;-2.8,4.2439,-2.0648;-3.1291,5.0895,-1.4117;-2.9639,4.2961,-3.259;-1.02,.8209,-1.4415;-1.7904,.2657,-.8709;-.5619,.1113,-2.1461;-.2533,1.1345,-.7128;.2283,2.8546,-3.259;.2015,2.3046,-4.3658;-.1102,1.5637,-5.542;.7833,3.7446,-2.2274;.1412,4.6248,-2.0745;.8819,3.2262,-1.2621;1.7799,4.0982,-2.532;.6628,.3071,-5.7957;1.2846,-.3704,-4.7366;.7866,-.2236,-7.0891;1.9881,-1.5537,-4.9574;1.2108,.0323,-3.7236;1.492,-1.4048,-7.3107;.3423,.2981,-7.9395;2.0932,-2.0775,-6.2457;2.4583,-2.0675,-4.1156;1.5796,-1.7977,-8.3265;2.6476,-3.0024,-6.4214;-1.0923,1.9973,-6.3702;-1.3837,1.437,-7.2613;-1.6329,2.9214,-6.1534;-2.1728,1.7732,-3.0699; 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 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "RAld_Eny_CMe_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 4 4 5 5 8 8 8 10 11 12 12 13 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 3 3 8 12 33 4 5 16 17 6 7 9 10 11 23 17 13 15 14 19 30 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 1.1132 1.4928 1.494 2.3223 1.0945 1.1049 1.5019 2.4704 2.4649 1.118 1.2065 1.1079 1.0999 1.1032 2.3743 2.4425 1.2362 1.4712 1.4247 1.4969 1.3559 1.1003 1.1001 1.1004 1.4027 1.4035 1.3942 1.0926 1.3935 1.0922 1.3947 1.0926 1.3958 1.0927 1.0926 1.0922 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 3 3 8 8 12 1 1 1 2 2 4 3 3 16 3 3 6 2 2 2 9 9 10 8 8 2 2 13 13 13 19 12 12 12 16 16 17 4 4 4 11 14 14 20 19 19 22 19 19 24 20 20 26 10 21 21 26 22 22 24 14 14 31 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 10 11 12 12 12 14 14 14 15 15 15 15 15 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 24 26 26 26 30 30 30 8 12 33 12 33 33 2 4 5 4 5 5 16 17 17 6 7 7 9 10 11 10 11 11 23 17 13 15 15 19 30 30 16 17 18 17 18 18 15 11 15 15 20 21 21 22 23 23 24 25 25 26 27 27 20 26 28 28 24 29 29 31 32 32 117.8147 107.4652 114.79 101.409 116.4702 94.2766 110.5815 103.3895 104.7824 112.6127 116.3566 108.0621 101.3843 113.8994 42.2567 114.2002 125.4183 120.3646 110.9357 111.6319 111.7259 107.2307 106.593 108.4841 139.2915 114.7019 104.1632 100.9865 154.8415 117.6146 119.7619 122.6152 111.1749 111.3533 109.9973 107.8955 108.0516 108.2511 95.6481 65.5867 95.9491 124.0001 120.4241 121.2764 118.2994 120.9308 119.4796 119.5885 120.7802 120.0676 119.144 120.2077 119.6156 120.1766 132.7445 120.3485 119.5515 120.0978 119.4242 120.3173 120.2569 121.8392 120.5209 117.6328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 12 12 13 13 14 14 10 10 -1 -2 171.3616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.3265 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 8 8 12 12 12 33 33 33 3 3 3 12 12 12 33 33 33 3 3 8 8 33 33 1 1 2 2 5 5 1 1 2 2 4 4 3 17 3 3 16 16 2 9 11 2 9 10 8 8 8 2 2 15 15 2 2 2 13 13 13 13 13 30 30 13 13 19 19 12 17 18 12 12 16 16 18 18 14 14 21 21 14 14 20 20 19 19 23 23 19 22 19 19 25 25 20 20 27 27 21 21 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 10 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 16 16 17 17 17 17 10 10 10 11 11 11 23 17 17 14 14 14 14 15 15 15 15 15 15 19 19 19 19 30 30 30 30 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 24 26 26 26 26 26 26 26 26 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 13 15 13 15 13 15 16 17 16 17 16 17 6 7 6 7 6 7 15 15 11 15 11 15 23 23 23 17 17 17 20 4 15 19 30 19 30 16 17 18 16 17 18 20 21 20 21 31 32 31 32 4 4 4 4 11 4 11 4 11 22 23 22 23 24 25 24 25 26 27 26 27 10 10 26 28 26 28 24 29 24 29 22 29 22 29 -60.2697 54.8407 -179.6243 -173.8759 -58.7655 66.7695 82.7432 -162.1464 -36.6114 64.6308 -175.8374 -54.1581 -178.4564 -58.9246 62.7547 -77.7681 41.7637 163.443 -143.5557 37.1129 92.2144 -87.1171 -25.8899 154.7786 -171.789 145.6515 68.8307 26.2712 -61.0873 -103.6468 63.3071 -115.1952 -174.2475 7.2501 -46.446 135.0516 -88.7136 24.424 -68.7945 55.9647 -149.2006 -24.4414 63.7077 -174.594 -59.827 -27.9907 -149.3292 95.4876 -136.1354 70.2079 -10.0702 -97.7611 75.1059 83.0577 -104.0753 -70.7232 49.6257 169.6334 110.8018 -128.8493 -8.8416 22.8886 -157.0874 -156.0562 23.9678 -177.7522 1.2549 1.1707 -179.8223 81.4774 -40.8949 -157.7273 -81.2317 -16.7603 41.0308 105.5022 157.7335 -137.7951 178.9042 -0.7104 -1.119 179.2663 -179.0394 2.0132 0.9841 -177.9633 0.5404 -179.5738 -179.8454 0.0404 73.7077 -105.9122 -0.2717 -179.7276 178.6853 -0.7706 0.1976 179.7426 -179.6875 -0.1426 -0.3304 -179.8757 179.1225 -0.4228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04170 0.00030 0.00060 0.00100 0.00129 0.00153 0.00182 0.00236 0.00324 0.00484 0.00578 0.00796 0.00985 0.01299 0.01476 0.01750 0.01861 0.01912 0.02027 0.02060 0.02316 0.02402 0.02439 0.02605 0.02651 0.02733 0.02932 0.02977 0.03030 0.03071 0.03136 0.03547 0.03713 0.03838 0.03994 0.04352 0.04624 0.04993 0.05103 0.05385 0.05748 0.06160 0.06998 0.07542 0.07929 0.09576 0.10234 0.10774 0.11296 0.12118 0.12140 0.12562 0.13487 0.14265 0.15318 0.17351 0.19179 0.19360 0.19803 0.20562 0.22372 0.25650 0.26763 0.27911 0.28978 0.29134 0.29406 0.30487 0.30964 0.31229 0.32002 0.32668 0.32738 0.34078 0.34383 0.34684 0.35530 0.35901 0.36325 0.36389 0.36518 0.36593 0.36729 0.36883 0.37950 0.41576 0.43323 0.48250 0.48942 0.52365 0.57732 0.89496 0.91389 R4 A29 A27 A28 D70 1 0.81079 0.31944 -0.16091 -0.15861 0.12977 D73 R8 R17 D72 D74 Angle between quadratic step and forces= 100.75 degrees. 1 2 0.00017885 0.00000006 0.00000004 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.10369 2.82101 2.82323 4.38858 2.06837 2.08791 2.83812 4.66830 4.65805 2.11263 2.27998 2.09367 2.07857 2.08467 4.48676 4.61564 2.33611 2.78010 2.69220 2.82879 2.56223 2.07921 2.07893 2.07943 2.65068 2.65219 2.63467 2.06467 2.63324 2.06392 2.63554 2.06477 2.63769 2.06485 2.06466 2.06399 2.06430 2.05625 1.87562 2.00346 1.76992 2.03279 1.64544 1.93001 1.80449 1.82880 1.96546 2.03081 1.88604 1.76949 1.98792 0.73752 1.99317 2.18896 2.10076 1.93619 1.94834 1.94999 1.87153 1.86040 1.89340 2.43109 2.00193 1.81799 1.76255 2.70249 2.05276 2.09024 2.14004 1.94037 1.94348 1.91982 1.88313 1.88586 1.88934 1.66937 1.14470 1.67463 2.16421 2.10180 2.11667 2.06471 2.11064 2.08531 2.08721 2.10801 2.09557 2.07946 2.09802 2.08769 2.09748 2.31683 2.10048 2.08657 2.09610 2.08434 2.09993 2.09888 2.12650 2.10349 2.05308 2.99082 2.97276 -1.05191 0.95715 -3.13503 -3.03471 -1.02565 1.16535 1.44414 -2.82999 -0.63899 1.12802 -3.06894 -0.94524 -3.11465 -1.02843 1.09528 -1.35731 0.72891 2.85262 -2.50552 0.64774 1.60944 -1.52048 -0.45186 2.70140 -2.99828 2.54210 1.20132 0.45852 -1.06617 -1.80898 1.10492 -2.01054 -3.04119 0.12654 -0.81064 2.35710 -1.54834 0.42628 -1.20069 0.97677 -2.60404 -0.42658 1.11191 -3.04724 -1.04418 -0.48853 -2.60629 1.66657 -2.37601 1.22536 -0.17576 -1.70625 1.31085 1.44963 -1.81646 -1.23435 0.86613 2.96066 1.93386 -2.24884 -0.15432 0.39948 -2.74169 -2.72369 0.41832 -3.10236 0.02190 0.02043 -3.13849 1.42205 -0.71375 -2.75286 -1.41776 -0.29252 0.71612 1.84136 2.75297 -2.40498 3.12247 -0.01240 -0.01953 3.12879 -3.12483 0.03514 0.01718 -3.10605 0.00943 -3.13415 -3.13889 0.00071 1.28644 -1.84852 -0.00474 -3.13684 3.11865 -0.01345 0.00345 3.13710 -3.13614 -0.00249 -0.00577 -3.13942 3.12628 -0.00738 -0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00005 0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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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-0.00001 -0.00001 0.00079 -0.00001 0.00001 0.00000 0.00068 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00001 0.00065 -0.00108 -0.00003 -0.00004 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00005 0.00001 0.00006 -0.00018 0.00009 -0.00016 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00009 0.00011 -0.00016 -0.00022 0.00038 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00000 0.00000 0.00002 -0.00023 0.00023 0.00045 0.00031 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00009 0.00011 -0.00021 -0.00020 -0.00025 -0.00002 -0.00001 -0.00006 0.00013 0.00014 0.00009 -0.00005 -0.00003 -0.00004 -0.00014 -0.00012 -0.00013 -0.00039 -0.00037 -0.00038 0.00007 0.00002 0.00010 0.00005 0.00008 0.00003 0.00004 0.00005 -0.00000 0.00001 0.00004 0.00005 -0.00013 -0.00015 -0.00007 -0.00009 -0.00011 -0.00013 -0.00011 -0.00014 0.00001 0.00010 0.00001 0.00011 0.00023 0.00027 0.00025 0.00019 0.00017 0.00019 -0.00015 -0.00016 -0.00075 -0.00014 -0.00010 -0.00004 -0.00000 -0.00034 -0.00037 -0.00034 -0.00041 -0.00044 -0.00042 -0.00010 -0.00012 -0.00006 -0.00008 0.00000 0.00001 -0.00003 -0.00003 0.00035 0.00039 0.00037 -0.00004 0.00049 -0.00008 0.00045 -0.00007 0.00045 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00079 -0.00001 0.00001 0.00000 0.00068 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00001 0.00065 -0.00108 -0.00003 -0.00004 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00005 0.00001 0.00006 -0.00018 0.00009 -0.00016 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00009 0.00011 -0.00016 -0.00022 0.00038 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00000 0.00000 0.00002 -0.00023 0.00023 0.00045 0.00031 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00009 0.00011 -0.00021 -0.00020 -0.00025 -0.00002 -0.00001 -0.00006 0.00013 0.00014 0.00009 -0.00005 -0.00003 -0.00004 -0.00014 -0.00012 -0.00013 -0.00039 -0.00037 -0.00038 0.00007 0.00002 0.00010 0.00005 0.00008 0.00003 0.00004 0.00005 -0.00000 0.00001 0.00004 0.00005 -0.00013 -0.00015 -0.00007 -0.00009 -0.00011 -0.00013 -0.00011 -0.00014 0.00001 0.00010 0.00001 0.00011 0.00023 0.00027 0.00025 0.00019 0.00017 0.00019 -0.00015 -0.00016 -0.00075 -0.00014 -0.00010 -0.00004 -0.00000 -0.00034 -0.00037 -0.00034 -0.00041 -0.00044 -0.00042 -0.00010 -0.00012 -0.00006 -0.00008 0.00000 0.00001 -0.00003 -0.00003 0.00035 0.00039 0.00037 -0.00004 0.00049 -0.00008 0.00045 -0.00007 0.00045 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 2.10369 2.82100 2.82322 4.38937 2.06836 2.08792 2.83812 4.66898 4.65740 2.11263 2.27998 2.09368 2.07857 2.08468 4.48741 4.61456 2.33607 2.78006 2.69222 2.82879 2.56222 2.07921 2.07893 2.07943 2.65068 2.65219 2.63467 2.06467 2.63324 2.06392 2.63554 2.06477 2.63769 2.06485 2.06466 2.06399 2.06430 2.05630 1.87563 2.00353 1.76974 2.03288 1.64528 1.93005 1.80448 1.82881 1.96546 2.03079 1.88602 1.76946 1.98788 0.73751 1.99317 2.18896 2.10076 1.93622 1.94835 1.94997 1.87153 1.86038 1.89340 2.43100 2.00204 1.81783 1.76233 2.70287 2.05276 2.09023 2.14005 1.94035 1.94346 1.91984 1.88313 1.88586 1.88936 1.66915 1.14493 1.67507 2.16452 2.10179 2.11668 2.06472 2.11064 2.08529 2.08723 2.10801 2.09557 2.07946 2.09802 2.08769 2.09748 2.31667 2.10048 2.08657 2.09610 2.08435 2.09993 2.09888 2.12649 2.10349 2.05308 2.99091 2.97287 -1.05211 0.95695 -3.13528 -3.03472 -1.02566 1.16529 1.44427 -2.82985 -0.63890 1.12797 -3.06897 -0.94528 -3.11479 -1.02854 1.09515 -1.35770 0.72855 2.85224 -2.50545 0.64777 1.60954 -1.52043 -0.45179 2.70143 -2.99825 2.54215 1.20132 0.45853 -1.06614 -1.80893 1.10479 -2.01068 -3.04127 0.12645 -0.81075 2.35696 -1.54846 0.42614 -1.20068 0.97687 -2.60403 -0.42648 1.11214 -3.04697 -1.04393 -0.48834 -2.60611 1.66676 -2.37616 1.22520 -0.17650 -1.70639 1.31075 1.44959 -1.81646 -1.23469 0.86576 2.96032 1.93345 -2.24929 -0.15473 0.39938 -2.74181 -2.72376 0.41823 -3.10236 0.02191 0.02040 -3.13852 1.42240 -0.71336 -2.75249 -1.41780 -0.29204 0.71604 1.84181 2.75289 -2.40452 3.12246 -0.01240 -0.01952 3.12880 -3.12482 0.03514 0.01717 -3.10607 0.00943 -3.13416 -3.13890 0.00070 1.28643 -1.84853 -0.00474 -3.13684 3.11866 -0.01344 0.00345 3.13710 -3.13614 -0.00249 -0.00576 -3.13942 3.12628 -0.00737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000005 0.001064 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 1.895485e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 4 4 5 5 8 8 8 10 11 12 12 13 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 3 3 8 12 33 4 5 16 17 6 7 9 10 11 23 17 13 15 14 19 30 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 1.1132 1.4928 1.494 2.3223 1.0945 1.1049 1.5019 2.4704 2.4649 1.118 1.2065 1.1079 1.0999 1.1032 2.3743 2.4425 1.2362 1.4712 1.4247 1.4969 1.3559 1.1003 1.1001 1.1004 1.4027 1.4035 1.3942 1.0926 1.3935 1.0922 1.3947 1.0926 1.3958 1.0927 1.0926 1.0922 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 3 3 8 8 12 1 1 1 2 2 4 3 3 16 3 3 6 2 2 2 9 9 10 8 8 2 2 13 13 13 19 12 12 12 16 16 17 4 4 4 11 14 14 20 19 19 22 19 19 24 20 20 26 10 21 21 26 22 22 24 14 14 31 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 10 11 12 12 12 14 14 14 15 15 15 15 15 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 24 26 26 26 30 30 30 8 12 33 12 33 33 2 4 5 4 5 5 16 17 17 6 7 7 9 10 11 10 11 11 23 17 13 15 15 19 30 30 16 17 18 17 18 18 15 11 15 15 20 21 21 22 23 23 24 25 25 26 27 27 20 26 28 28 24 29 29 31 32 32 117.8147 107.4652 114.79 101.409 116.4702 94.2766 110.5815 103.3895 104.7824 112.6127 116.3566 108.0621 101.3843 113.8994 42.2567 114.2002 125.4183 120.3646 110.9357 111.6319 111.7259 107.2307 106.593 108.4841 139.2915 114.7019 104.1632 100.9865 154.8415 117.6146 119.7619 122.6152 111.1749 111.3533 109.9973 107.8955 108.0516 108.2511 95.6481 65.5867 95.9491 124.0001 120.4241 121.2764 118.2994 120.9308 119.4796 119.5885 120.7802 120.0676 119.144 120.2077 119.6156 120.1766 132.7445 120.3485 119.5515 120.0978 119.4242 120.3173 120.2569 121.8392 120.5209 117.6328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 12 13 14 10 -1 171.3616 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 8 8 8 12 12 12 33 33 33 3 3 3 12 12 12 33 33 33 3 3 8 8 33 33 1 1 2 2 5 5 1 1 2 2 4 4 3 17 3 3 16 16 2 9 11 2 9 10 8 8 8 2 2 15 15 2 2 2 13 13 13 13 13 30 30 13 13 19 19 12 17 18 12 12 16 16 18 18 14 14 21 21 14 14 20 20 19 19 23 23 19 22 19 19 25 25 20 20 27 27 21 21 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 10 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 16 16 17 17 17 17 10 10 10 11 11 11 23 17 17 14 14 14 14 15 15 15 15 15 15 19 19 19 19 30 30 30 30 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 24 26 26 26 26 26 26 26 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 13 15 13 15 13 15 16 17 16 17 16 17 6 7 6 7 6 7 15 15 11 15 11 15 23 23 23 17 17 17 20 4 15 19 30 19 30 16 17 18 16 17 18 20 21 20 21 31 32 31 32 4 4 4 4 11 4 11 4 11 22 23 22 23 24 25 24 25 26 27 26 27 10 10 26 28 26 28 24 29 24 29 22 29 22 -60.2697 54.8407 -179.6243 -173.8759 -58.7655 66.7695 82.7432 -162.1464 -36.6114 64.6308 -175.8374 -54.1581 -178.4564 -58.9246 62.7547 -77.7681 41.7637 163.443 -143.5557 37.1129 92.2144 -87.1171 -25.8899 154.7786 -171.789 145.6515 68.8307 26.2712 -61.0873 -103.6468 63.3071 -115.1952 -174.2475 7.2501 -46.446 135.0516 -88.7136 24.424 -68.7945 55.9647 -149.2006 -24.4414 63.7077 -174.594 -59.827 -27.9907 -149.3292 95.4876 -136.1354 70.2079 -10.0702 -97.7611 75.1059 83.0577 -104.0753 -70.7232 49.6257 169.6334 110.8018 -128.8493 -8.8416 22.8886 -157.0874 -156.0562 23.9678 -177.7522 1.2549 1.1707 -179.8223 81.4774 -40.8949 -157.7273 -81.2317 -16.7603 41.0308 105.5022 157.7335 -137.7951 178.9042 -0.7104 -1.119 179.2663 -179.0394 2.0132 0.9841 -177.9633 0.5404 -179.5738 -179.8454 0.0404 73.7077 -105.9122 -0.2717 -179.7276 178.6853 -0.7706 0.1976 179.7426 -179.6875 -0.1426 -0.3304 -179.8757 179.1225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 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 -0.0233329306 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 2.153176 0.000000 1.113224 1.492814 0.000000 1.740594 2.172006 1.104875 0.000000 2.085197 2.544563 1.501866 2.122573 0.000000 2.499732 3.524609 2.209518 2.443271 1.117954 0.000000 3.033530 2.889322 2.410719 3.162640 1.206515 2.017218 0.000000 2.851187 1.493991 2.557700 2.840964 3.908217 4.761305 4.377187 0.000000 2.736788 2.154623 2.886692 3.254382 4.274507 5.035257 4.829619 1.107925 0.000000 3.862380 2.157183 3.495859 3.832920 4.700457 5.649076 4.951901 1.099934 1.777449 0.000000 3.182024 2.160816 2.821923 2.657979 4.240548 4.939710 4.881257 1.103159 1.772716 1.787795 0.000000 4.152943 2.322336 3.114916 3.231221 3.539310 4.436111 3.502580 2.999647 4.059746 3.064149 3.110333 0.000000 4.913732 2.885552 3.956388 4.300297 4.250231 5.251194 3.900132 3.499354 4.510005 3.212607 3.862722 1.236215 0.000000 5.781623 3.737244 4.951426 5.488669 5.148770 6.213267 4.563155 4.265476 5.131094 3.721035 4.850362 2.644478 1.424650 0.000000 4.238823 2.976543 3.184420 2.801478 3.621623 4.216797 3.925619 3.523835 4.535120 3.875149 3.190798 1.471166 2.642887 4.067128 0.000000 3.956368 3.169734 2.898438 2.470359 2.965804 3.369005 3.339619 4.027287 4.917576 4.568531 3.767300 2.131737 3.261474 4.632256 1.100269 0.000000 3.982095 2.928658 3.082750 2.464933 3.903373 4.425154 4.463484 3.071603 4.007394 3.545225 2.442493 2.133827 3.308432 4.697508 1.100122 1.778973 0.000000 5.333271 4.018554 4.278964 3.838682 4.605929 5.131817 4.803255 4.446209 5.494953 4.639807 4.028234 2.117167 3.011825 4.365377 1.100387 1.780950 1.783079 0.000000 6.745249 4.619228 5.996525 6.468019 6.434996 7.514596 5.958226 4.696341 5.502249 3.854661 5.230656 3.621255 2.499491 1.496933 4.956156 5.723835 5.396611 5.125618 0.000000 6.667411 4.550136 5.980579 6.304255 6.716716 7.768255 6.481502 4.193828 4.980397 3.217510 4.562932 3.701328 2.909703 2.516923 4.845622 5.774628 5.016987 5.007356 1.402679 0.000000 8.009911 5.923604 7.291708 7.822199 7.620100 8.705995 7.011722 6.020845 6.748854 5.134598 6.601699 4.945367 3.761714 2.528244 6.275539 7.005006 6.772352 6.358589 1.403479 2.409116 0.000000 7.843546 5.784929 7.232207 7.519479 8.056379 9.104358 7.850321 5.200894 5.855553 4.144685 5.501518 5.041309 4.292842 3.802955 6.080772 7.063730 6.142233 6.153829 2.433460 1.394209 2.785053 0.000000 5.858061 3.785143 5.170792 5.386435 6.047799 7.053698 5.985363 3.287315 4.147290 2.374291 3.524645 3.024376 2.568018 2.719725 4.025203 4.995500 4.045815 4.274952 2.160925 1.092578 3.401750 2.154493 0.000000 9.012522 6.917115 8.348705 8.830446 8.823122 9.916000 8.292838 6.761007 7.418609 5.761074 7.281840 6.012918 4.908868 3.808748 7.270305 8.099266 7.642257 7.293916 2.431683 2.781889 1.393451 2.409579 3.874442 0.000000 8.355676 6.342900 7.620318 8.218980 7.743100 8.810229 6.987317 6.659888 7.383484 5.866573 7.299269 5.334391 4.100873 2.748509 6.685866 7.291052 7.311191 6.763767 2.167626 3.404954 1.092182 3.876929 4.312650 2.148702 0.000000 8.944408 6.864056 8.328769 8.704079 9.021306 10.099796 8.667097 6.416675 7.032948 5.352348 6.814378 6.060063 5.129888 4.313749 7.194377 8.132082 7.377926 7.213119 2.816923 2.417763 2.419797 1.394668 3.404552 1.395806 3.402690 0.000000 8.037153 6.080197 7.488522 7.669402 8.466938 9.473745 8.404158 5.252816 5.832971 4.212791 5.402209 5.471183 4.926573 4.670896 6.336422 7.370328 6.216977 6.401803 3.418410 2.154826 3.877650 1.092629 2.473642 3.403203 4.969519 2.161230 0.000000 9.995547 7.920719 9.340510 9.858859 9.741132 10.835967 9.135476 7.811417 8.438051 6.813783 8.362094 7.010633 5.866401 4.680488 8.279440 9.077706 8.696698 8.269071 3.416908 3.874483 2.153493 3.402502 4.967029 1.092672 2.464298 2.161452 4.310107 0.000000 9.882615 7.835302 9.306279 9.654108 10.058147 11.133141 9.734452 7.271140 7.822138 6.186693 7.623488 7.082324 6.194672 5.406310 8.160107 9.129794 8.278484 8.142452 3.909493 3.409424 3.410404 2.162678 4.307244 2.163060 4.302626 1.092570 2.495415 2.494290 0.000000 6.050866 4.252722 5.284701 5.984818 5.147755 6.188392 4.297302 5.067671 5.807607 4.656319 5.783924 3.486848 2.405357 1.355873 4.871710 5.184434 5.612529 5.234011 2.503426 3.731543 2.996622 4.908583 4.021182 4.374595 2.721821 5.173709 5.849149 5.036648 6.243962 0.000000 6.900340 5.146320 6.221152 6.983542 6.073542 7.113678 5.166227 5.863687 6.509660 5.347790 6.652221 4.541619 3.413120 2.143314 5.946517 6.276186 6.657716 6.281440 2.759155 4.094044 2.738220 5.061764 4.606551 4.043245 2.176310 5.047052 6.077717 4.514295 6.055250 1.092216 0.000000 5.652419 4.109800 4.870369 5.597217 4.452805 5.424251 3.469701 5.195242 5.914676 5.010274 5.890379 3.441801 2.634587 2.129807 4.682902 4.763065 5.508410 5.113396 3.497582 4.621232 4.076909 5.879540 4.726316 5.460798 3.738141 6.235575 6.766124 6.108380 7.313503 1.092382 1.868951 0.000000 2.702210 1.094533 2.190135 3.099209 2.740111 3.829106 2.650847 2.210827 2.693476 2.492056 3.106159 2.640142 2.756614 3.226365 3.651683 3.804917 3.835438 4.617169 4.197606 4.396153 5.375756 5.651858 3.860895 6.443093 5.675770 6.565981 6.106630 7.379851 7.568043 3.479803 4.278232 3.334317 0.000000 1.0226120 0.2528839 0.2298788 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= 323 323 323 323 323 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.225731691764 -656.225731692 1 0.8113 6.487870099543e+02 -3.495164290554e+03 1.203132539405e+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. 0.8113 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. 9982 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4621335594. 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= 2.39D+02 5.32D+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= 2.75D+01 9.73D-01. 99 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 1.06D+00 1.37D-01. 99 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 1.58D-02 1.21D-02. 99 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 1.57D-04 1.05D-03. 99 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 1.67D-06 1.01D-04. 99 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 1.48D-08 8.76D-06. 57 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 1.05D-10 7.68D-07. 7 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 8.04D-13 5.81D-08. 3 vectors produced by pass 9 Test12= 2.89D-14 1.00D-09 XBig12= 6.60D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.23D-15 Solved reduced A of dimension 760 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.033 -52.145 230.309 2.502 27.524 326.018 152.534 -31.333 173.231 9.695 15.790 237.628 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 C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.01709 0.26034 -0.02357 0.00490 0.00804 -0.00036 -0.00100 -0.02878 0.01809 0.00235 0.00548 -0.07042 0.07468 -0.04091 0.02771 -0.00161 -0.00251 -0.00403 0.01130 -0.00425 -0.00480 0.00287 0.00032 0.00297 0.00033 -0.00331 -0.00016 -0.00016 0.00027 0.04808 -0.00353 -0.00358 -0.00972 76.39893 292.66982 -26.49646 21.90348 9.04032 -1.62387 0.60750 -32.34940 80.87512 10.49735 24.48913 -79.17091 83.95820 -45.98673 31.14717 -7.17729 -11.23579 -17.99518 12.69795 -4.78077 -5.39651 3.22998 1.44839 3.33731 1.45360 -3.71865 -0.69400 -0.72257 1.21800 54.05600 -15.78216 -15.99955 -43.43607 27.26104 104.43187 -9.45460 7.81570 3.22581 -0.57944 0.21677 -11.54307 28.85826 3.74572 8.73833 -28.25015 29.95837 -16.40921 11.11408 -2.56104 -4.00921 -6.42113 4.53094 -1.70590 -1.92561 1.15254 0.51682 1.19084 0.51868 -1.32691 -0.24764 -0.25783 0.43461 19.28852 -5.63147 -5.70904 -15.49907 25.48394 97.62414 -8.83827 7.30621 3.01553 -0.54167 0.20264 -10.79060 26.97704 3.50154 8.16870 -26.40857 28.00544 -15.33952 10.38958 -2.39409 -3.74786 -6.00255 4.23558 -1.59469 -1.80008 1.07741 0.48313 1.11321 0.48487 -1.24041 -0.23149 -0.24102 0.40628 18.03114 -5.26436 -5.33688 -14.48871 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 -0.000391 0.402043 -0.001479 -0.007943 0.008073 -0.001095 0.002656 -0.007890 -0.004018 -0.002730 0.000330 -0.095932 0.210474 -0.028054 -0.003832 -0.000039 0.004655 0.001649 0.007682 -0.014027 -0.009438 0.005622 0.000609 0.006085 -0.001007 -0.010647 0.000218 -0.000260 -0.000352 0.026229 -0.009239 -0.003331 0.005165 -0.001150 -0.183648 0.001731 0.002785 0.001036 0.003304 -0.000860 0.010247 0.004498 0.009149 -0.003721 0.029122 -0.097049 0.003672 0.001945 0.003450 -0.002200 -0.000820 0.002573 0.005665 -0.000439 -0.000038 0.002444 -0.001165 0.000873 0.001790 0.000335 -0.000178 -0.000636 -0.026521 -0.003272 0.010850 -0.040043 0.001541 -0.218395 -0.000253 0.005159 -0.009109 -0.002208 -0.001795 -0.002357 -0.000480 -0.006419 0.003391 0.066810 -0.113425 0.024382 0.001887 -0.003411 -0.002455 -0.000829 -0.010255 0.008363 0.009877 -0.005584 -0.003054 -0.004920 0.000133 0.008857 -0.000554 0.000438 0.000988 0.000291 0.012511 -0.007519 0.034877 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 -0.003469 0.448755 -0.011265 0.000414 -0.009137 -0.002689 -0.007439 -0.002271 -0.000241 -0.007811 -0.005841 -0.056279 0.143150 -0.070105 0.011466 0.003973 0.004673 0.002411 0.010321 -0.014306 -0.016051 0.006012 -0.004291 0.006495 -0.001477 -0.012861 -0.000808 -0.000049 0.000051 0.135499 0.011476 -0.008979 0.028074 -0.008616 -0.404632 -0.009850 -0.000370 0.002316 -0.000967 0.004378 0.002042 -0.001349 -0.000118 0.008095 0.101082 -0.191304 0.071227 0.006452 0.000121 0.003352 -0.000353 -0.004691 0.000551 0.000425 -0.002052 -0.000788 -0.002448 -0.002236 0.003352 0.000091 -0.000543 0.000145 -0.145874 0.001435 -0.007584 0.031668 0.004200 -0.219438 0.012755 0.010636 0.000540 0.001378 -0.001800 -0.012356 -0.008980 -0.002398 -0.006692 0.092857 -0.121369 0.050371 0.013511 0.000307 0.001075 0.000443 0.000780 0.002108 0.001938 -0.001154 -0.001711 -0.000124 0.002656 0.002616 -0.000372 0.000871 0.000033 -0.115986 0.011288 0.000494 0.011283 0.7363 -0.0407 0.6754 0.2937 0.9185 -0.2649 -0.6096 0.3934 0.6882 -0.0081 -0.0035 0.0116 -4.324 -1.852 6.175 -1.543 -0.661 2.204 -1.442 -0.618 2.06 1 H 1 -0.4658 0.8845 0.0269 0.3633 0.1634 0.9172 0.8069 0.437 -0.3974 -0.4267 -0.4177 0.8444 -57.254 -56.058 113.312 -20.43 -20.003 40.432 -19.098 -18.699 37.797 2 C 13 0.2089 0.7483 -0.6296 0.825 0.2109 0.5244 -0.5252 0.6289 0.5733 -0.0121 -0.0106 0.0228 -1.63 -1.425 3.055 -0.582 -0.508 1.09 -0.544 -0.475 1.019 3 C 13 0.9321 -0.2699 0.2414 0.3621 0.6947 -0.6215 0.0 0.6667 0.7453 -0.0082 -0.0065 0.0147 -4.353 -3.476 7.829 -1.553 -1.24 2.794 -1.452 -1.16 2.612 4 H 1 -0.2508 -0.2562 0.9335 0.5049 0.7882 0.3519 0.8259 -0.5596 0.0684 -0.0099 -0.0046 0.0145 -1.326 -0.614 1.94 -0.473 -0.219 0.692 -0.442 -0.205 0.647 5 C 13 0.5841 0.0751 0.8082 0.6915 0.4755 -0.5439 -0.4251 0.8765 0.2258 -0.0028 -0.0022 0.005 -1.483 -1.165 2.648 -0.529 -0.416 0.945 -0.495 -0.389 0.883 6 H 1 0.6577 0.6887 -0.3052 -0.0743 0.4624 0.8835 0.7496 -0.5584 0.3553 -0.0072 -0.0031 0.0103 0.519 0.225 -0.743 0.185 0.08 -0.265 0.173 0.075 -0.248 7 O 17 -0.2835 0.4746 0.8333 0.9521 0.2431 0.1854 -0.1146 0.8459 -0.5208 -0.0101 -0.0081 0.0182 -1.354 -1.083 2.437 -0.483 -0.387 0.87 -0.452 -0.361 0.813 8 C 13 0.3149 0.5663 0.7617 0.9483 -0.2222 -0.2268 0.0409 0.7937 -0.607 -0.0077 -0.0036 0.0114 -4.116 -1.942 6.057 -1.469 -0.693 2.161 -1.373 -0.648 2.021 9 H 1 0.5966 0.3755 0.7093 -0.6738 -0.2459 0.6968 -0.4361 0.8936 -0.1063 -0.0078 -0.0055 0.0132 -4.155 -2.913 7.068 -1.483 -1.039 2.522 -1.386 -0.972 2.358 10 H 1 0.3695 0.8922 0.2596 0.7285 -0.1047 -0.677 0.5769 -0.4393 0.6887 -0.0081 -0.0064 0.0144 -4.315 -3.39 7.705 -1.54 -1.21 2.749 -1.439 -1.131 2.57 11 H 1 0.7853 0.4081 -0.4655 -0.5797 0.7487 -0.3215 0.2174 0.5224 0.8246 -0.1851 0.0328 0.1523 -24.839 4.404 20.435 -8.863 1.572 7.292 -8.285 1.469 6.816 12 C 13 0.1809 0.5378 0.8234 -0.5258 0.7604 -0.3811 0.8311 0.364 -0.4204 -0.2347 -0.1352 0.3699 -31.498 -18.143 49.641 -11.239 -6.474 17.713 -10.507 -6.052 16.558 13 C 13 0.6909 0.5355 -0.4857 -0.4754 0.8427 0.2527 0.5446 0.0563 0.8368 -0.1325 0.0583 0.0741 -17.776 7.828 9.948 -6.343 2.793 3.55 -5.929 2.611 3.318 14 C 13 -0.5683 0.7276 -0.3843 -0.6901 -0.167 0.7042 0.4481 0.6654 0.597 -0.0141 -0.0076 0.0218 -1.899 -1.025 2.924 -0.677 -0.366 1.043 -0.633 -0.342 0.975 15 C 13 0.051 -0.0739 0.996 0.8361 -0.5423 -0.0831 0.5463 0.8369 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0.747 1.521 1.056 19 0.763 1.478 0.977 20 0.785 1.421 0.883 21 0.804 1.373 0.813 22 0.835 1.298 0.714 0.452708e+22 21.655818 49.864365 0.519962e+07 6.715971 15.464096 0.200000e+01 0.301030 0.693147 0.122297e+09 8.087414 18.621960 0.355961e+07 6.551403 15.085162 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2973 -0.4542 4.6307 4.6624 -96.8435 -91.9509 -110.3642 -0.9664 -7.2881 21.8576 2.8761 7.7686 -10.6447 -0.9664 -7.2881 21.8576 44.7365 -385.0368 1153.0382 45.0699 -147.4539 433.3609 39.0012 -252.6764 452.5900 -13.3385 -1615.1899 -3449.2480 -11330.2278 794.9877 315.5335 831.9054 1152.2749 330.3949 1475.9406 -868.3670 -2526.0952 -2948.2164 461.0046 -130.2916 240.5804 0 -656.2257317 0.811279 0. 0.751617 1.084E-9 1.285E-5 0.2727515 0.289763 -655.9359687 -655.9350245 -656.0000614 2.1382816,5.7757786,-7.9140602,-0.7184615,-5.4185534,16.2506193 C01 [X(C15H17O1)] 0.1169671 -0.1786835 1.8218462 -0.0753173 0.0224282 0.2068072 0.0630115 0.0284914 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0.013393 -0.0431179 -0.050538 -0.0926707 197.0333128|-52.1447076|230.3090521|2.5017351|27.524397|326.0175803 0.000003404 -0.000001865 0.000003192 0.000035994 0.000014457 -0.000024402 -0.000001691 0.000000148 0.000004779 0.000002467 -0.000000336 0.000002146 -0.000000537 -0.000001671 0.000002150 -0.000000191 -0.000002402 0.000002728 -0.000000528 -0.000003030 0.000002410 0.000004158 -0.000003112 0.000001255 0.000005141 -0.000000307 0.000001833 0.000002453 -0.000000188 0.000001321 0.000006328 0.000002031 0.000001467 -0.000045611 -0.000000520 0.000075824 -0.000003274 -0.000028711 -0.000061961 0.000014231 0.000002958 0.000023564 0.000010054 0.000003814 -0.000007345 -0.000001031 0.000001561 -0.000001044 -0.000002640 -0.000000466 -0.000002502 -0.000000176 0.000004365 -0.000000969 -0.000000456 0.000000191 -0.000001179 0.000001145 -0.000000084 -0.000001068 -0.000002838 0.000000760 -0.000000309 0.000001158 0.000002252 -0.000001819 0.000000406 0.000002533 -0.000002947 -0.000001310 0.000000548 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AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-3.0222,2.702,-.6788;-1.6205,1.9909,-2.1504;-2.1973,3.0882,-1.3187;-1.474,3.4922,-.5876;-2.8,4.2439,-2.0648;-3.1291,5.0895,-1.4117;-2.9639,4.2961,-3.259;-1.02,.8209,-1.4415;-1.7904,.2657,-.8709;-.5619,.1113,-2.1461;-.2533,1.1345,-.7128;.2283,2.8546,-3.2591;.2015,2.3046,-4.3658;-.1102,1.5637,-5.542;.7833,3.7446,-2.2274;.1412,4.6248,-2.0745;.8819,3.2262,-1.2621;1.7799,4.0982,-2.532;.6628,.3071,-5.7957;1.2846,-.3704,-4.7366;.7866,-.2236,-7.0891;1.9881,-1.5537,-4.9574;1.2108,.0323,-3.7236;1.492,-1.4048,-7.3107;.3423,.2981,-7.9395;2.0932,-2.0775,-6.2457;2.4583,-2.0675,-4.1156;1.5795,-1.7977,-8.3265;2.6476,-3.0024,-6.4214;-1.0923,1.9973,-6.3702;-1.3837,1.437,-7.2613;-1.6329,2.9214,-6.1534;-2.1728,1.7732,-3.0699; Gaussian 16 31-Oct-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 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-3.0222,2.702,-.6788;-1.6205,1.9909,-2.1504;-2.1973,3.0882,-1.3187;-1.474,3.4922,-.5876;-2.8,4.2439,-2.0648;-3.1291,5.0895,-1.4117;-2.9639,4.2961,-3.259;-1.02,.8209,-1.4415;-1.7904,.2657,-.8709;-.5619,.1113,-2.1461;-.2533,1.1345,-.7128;.2283,2.8546,-3.259;.2015,2.3046,-4.3658;-.1102,1.5637,-5.542;.7833,3.7446,-2.2274;.1412,4.6248,-2.0745;.8819,3.2262,-1.2621;1.7799,4.0982,-2.532;.6628,.3071,-5.7957;1.2846,-.3704,-4.7366;.7866,-.2236,-7.0891;1.9881,-1.5537,-4.9574;1.2108,.0323,-3.7236;1.492,-1.4048,-7.3107;.3423,.2981,-7.9395;2.0932,-2.0775,-6.2457;2.4583,-2.0675,-4.1156;1.5796,-1.7977,-8.3265;2.6476,-3.0024,-6.4214;-1.0923,1.9973,-6.3702;-1.3837,1.437,-7.2613;-1.6329,2.9214,-6.1534;-2.1728,1.7732,-3.0699; chk=RAld_Eny_CMe_TS.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 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "RAld_Eny_CMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 987.0462404928 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 -0.0233329306 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.153176 0.000000 1.113224 1.492814 0.000000 1.740594 2.172006 1.104875 0.000000 2.085197 2.544563 1.501866 2.122573 0.000000 2.499732 3.524609 2.209518 2.443271 1.117954 0.000000 3.033530 2.889322 2.410719 3.162640 1.206515 2.017218 0.000000 2.851187 1.493991 2.557700 2.840964 3.908217 4.761305 4.377187 0.000000 2.736788 2.154623 2.886692 3.254382 4.274507 5.035257 4.829619 1.107925 0.000000 3.862380 2.157183 3.495859 3.832920 4.700457 5.649076 4.951901 1.099934 1.777449 0.000000 3.182024 2.160816 2.821923 2.657979 4.240548 4.939710 4.881257 1.103159 1.772716 1.787795 0.000000 4.152943 2.322336 3.114916 3.231221 3.539310 4.436111 3.502580 2.999647 4.059746 3.064149 3.110333 0.000000 4.913732 2.885552 3.956388 4.300297 4.250231 5.251194 3.900132 3.499354 4.510005 3.212607 3.862722 1.236215 0.000000 5.781623 3.737244 4.951426 5.488669 5.148770 6.213267 4.563155 4.265476 5.131094 3.721035 4.850362 2.644478 1.424650 0.000000 4.238823 2.976543 3.184420 2.801478 3.621623 4.216797 3.925619 3.523835 4.535120 3.875149 3.190798 1.471166 2.642887 4.067128 0.000000 3.956368 3.169734 2.898438 2.470359 2.965804 3.369005 3.339619 4.027287 4.917576 4.568531 3.767300 2.131737 3.261474 4.632256 1.100269 0.000000 3.982095 2.928658 3.082750 2.464933 3.903373 4.425154 4.463484 3.071603 4.007394 3.545225 2.442493 2.133827 3.308432 4.697508 1.100122 1.778973 0.000000 5.333271 4.018554 4.278964 3.838682 4.605929 5.131817 4.803255 4.446209 5.494953 4.639807 4.028234 2.117167 3.011825 4.365377 1.100387 1.780950 1.783079 0.000000 6.745249 4.619228 5.996525 6.468019 6.434996 7.514596 5.958226 4.696341 5.502249 3.854661 5.230656 3.621255 2.499491 1.496933 4.956156 5.723835 5.396611 5.125618 0.000000 6.667411 4.550136 5.980579 6.304255 6.716716 7.768255 6.481502 4.193828 4.980397 3.217510 4.562932 3.701328 2.909703 2.516923 4.845622 5.774628 5.016987 5.007356 1.402679 0.000000 8.009911 5.923604 7.291708 7.822199 7.620100 8.705995 7.011722 6.020845 6.748854 5.134598 6.601699 4.945367 3.761714 2.528244 6.275539 7.005006 6.772352 6.358589 1.403479 2.409116 0.000000 7.843546 5.784929 7.232207 7.519479 8.056379 9.104358 7.850321 5.200894 5.855553 4.144685 5.501518 5.041309 4.292842 3.802955 6.080772 7.063730 6.142233 6.153829 2.433460 1.394209 2.785053 0.000000 5.858061 3.785143 5.170792 5.386435 6.047799 7.053698 5.985363 3.287315 4.147290 2.374291 3.524645 3.024376 2.568018 2.719725 4.025203 4.995500 4.045815 4.274952 2.160925 1.092578 3.401750 2.154493 0.000000 9.012522 6.917115 8.348705 8.830446 8.823122 9.916000 8.292838 6.761007 7.418609 5.761074 7.281840 6.012918 4.908868 3.808748 7.270305 8.099266 7.642257 7.293916 2.431683 2.781889 1.393451 2.409579 3.874442 0.000000 8.355676 6.342900 7.620318 8.218980 7.743100 8.810229 6.987317 6.659888 7.383484 5.866573 7.299269 5.334391 4.100873 2.748509 6.685866 7.291052 7.311191 6.763767 2.167626 3.404954 1.092182 3.876929 4.312650 2.148702 0.000000 8.944408 6.864056 8.328769 8.704079 9.021306 10.099796 8.667097 6.416675 7.032948 5.352348 6.814378 6.060063 5.129888 4.313749 7.194377 8.132082 7.377926 7.213119 2.816923 2.417763 2.419797 1.394668 3.404552 1.395806 3.402690 0.000000 8.037153 6.080197 7.488522 7.669402 8.466938 9.473745 8.404158 5.252816 5.832971 4.212791 5.402209 5.471183 4.926573 4.670896 6.336422 7.370328 6.216977 6.401803 3.418410 2.154826 3.877650 1.092629 2.473642 3.403203 4.969519 2.161230 0.000000 9.995547 7.920719 9.340510 9.858859 9.741132 10.835967 9.135476 7.811417 8.438051 6.813783 8.362094 7.010633 5.866401 4.680488 8.279440 9.077706 8.696698 8.269071 3.416908 3.874483 2.153493 3.402502 4.967029 1.092672 2.464298 2.161452 4.310107 0.000000 9.882615 7.835302 9.306279 9.654108 10.058147 11.133141 9.734452 7.271140 7.822138 6.186693 7.623488 7.082324 6.194672 5.406310 8.160107 9.129794 8.278484 8.142452 3.909493 3.409424 3.410404 2.162678 4.307244 2.163060 4.302626 1.092570 2.495415 2.494290 0.000000 6.050866 4.252722 5.284701 5.984818 5.147755 6.188392 4.297302 5.067671 5.807607 4.656319 5.783924 3.486848 2.405357 1.355873 4.871710 5.184434 5.612529 5.234011 2.503426 3.731543 2.996622 4.908583 4.021182 4.374595 2.721821 5.173709 5.849149 5.036648 6.243962 0.000000 6.900340 5.146320 6.221152 6.983542 6.073542 7.113678 5.166227 5.863687 6.509660 5.347790 6.652221 4.541619 3.413120 2.143314 5.946517 6.276186 6.657716 6.281440 2.759155 4.094044 2.738220 5.061764 4.606551 4.043245 2.176310 5.047052 6.077717 4.514295 6.055250 1.092216 0.000000 5.652419 4.109800 4.870369 5.597217 4.452805 5.424251 3.469701 5.195242 5.914676 5.010274 5.890379 3.441801 2.634587 2.129807 4.682902 4.763065 5.508410 5.113396 3.497582 4.621232 4.076909 5.879540 4.726316 5.460798 3.738141 6.235575 6.766124 6.108380 7.313503 1.092382 1.868951 0.000000 2.702210 1.094533 2.190135 3.099209 2.740111 3.829106 2.650847 2.210827 2.693476 2.492056 3.106159 2.640142 2.756614 3.226365 3.651683 3.804917 3.835438 4.617169 4.197606 4.396153 5.375756 5.651858 3.860895 6.443093 5.675770 6.565981 6.106630 7.379851 7.568043 3.479803 4.278232 3.334317 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 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-4.2396,-1.0235,-1.5643;-2.2331,-.7407,-.8364;-3.7125,-.6648,-.6518;-4.0774,-1.3452,.1386;-4.2827,.6999,-.3913;-5.3762,.7029,-.1584;-3.6673,1.7364,-.4428;-1.6321,-2.0817,-1.106;-1.9831,-2.485,-2.0764;-.5342,-2.0322,-1.1518;-1.9172,-2.8191,-.3367;-1.2483,-.196,1.195;-.2354,.4387,.8796;.8089,1.1532,.2249;-2.1863,-.8236,2.1386;-3.1446,-.2836,2.1648;-2.3942,-1.8679,1.8618;-1.7617,-.8142,3.1537;2.1311,.4675,.0755;2.2133,-.9323,.1108;3.3155,1.1992,-.102;3.436,-1.5827,-.0499;1.3048,-1.5207,.2602;4.5381,.5497,-.2599;3.2895,2.2911,-.1006;4.6041,-.8444,-.2381;3.4741,-2.6744,-.0256;5.4485,1.1393,-.3923;5.5638,-1.3521,-.36;.5742,2.4001,-.2532;1.3388,2.964,-.7921;-.4035,2.8695,-.1224;-1.7931,.1074,-1.3705; 1.0226120 0.2528839 0.2298788 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= 823 823 823 823 823 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.609257443105 -656.689278651310 -0.080021208205 -656.936799018121 -0.247520366811 -656.937588915453 -0.000789897332 -656.937618634582 -0.000029719129 -656.937627105405 -0.000008470822 -656.937628227437 -0.000001122033 -656.937628568000 -0.000000340562 -656.937628782966 -0.000000214966 -656.937628930240 -0.000000147275 -656.937629000019 -0.000000069779 -656.937629027001 -0.000000026981 -656.937629031880 -0.000000004879 -656.937629034066 -0.000000002186 -656.937629034694 -0.000000000628 -656.937629034846 -0.000000000152 -656.937629034920 -0.000000000073 -656.937629035 17 0.8080 6.531367040823e+02 -3.500837923643e+03 1.203744581138e+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. 0.8080 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 C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.01806 0.14786 -0.01572 0.00506 0.00583 -0.00040 -0.00073 -0.01987 0.01976 0.00247 0.00593 -0.03331 0.02641 -0.02071 0.02017 -0.00163 -0.00259 -0.00426 0.00654 -0.00181 -0.00219 0.00134 0.00029 0.00141 0.00031 -0.00114 -0.00014 -0.00015 0.00026 0.01772 -0.00335 -0.00339 -0.00944 80.70968 166.22705 -17.67657 22.61757 6.55150 -1.80832 0.44418 -22.33654 88.33506 11.03844 26.49904 -37.44358 29.69385 -23.27691 22.67679 -7.29703 -11.58530 -19.05793 7.34818 -2.03954 -2.46524 1.50125 1.31615 1.57987 1.36589 -1.28605 -0.64140 -0.67302 1.14955 19.92421 -14.99204 -15.13906 -42.21733 28.79922 59.31394 -6.30744 8.07051 2.33774 -0.64525 0.15849 -7.97023 31.52014 3.93879 9.45552 -13.36080 10.59551 -8.30578 8.09164 -2.60376 -4.13392 -6.80034 2.62201 -0.72776 -0.87966 0.53568 0.46964 0.56374 0.48738 -0.45889 -0.22887 -0.24015 0.41019 7.10945 -5.34953 -5.40199 -15.06419 26.92185 55.44738 -5.89627 7.54441 2.18534 -0.60319 0.14816 -7.45067 29.46540 3.68203 8.83913 -12.48983 9.90480 -7.76434 7.56416 -2.43403 -3.86444 -6.35704 2.45109 -0.68032 -0.82232 0.50076 0.43902 0.52699 0.45561 -0.42898 -0.21395 -0.22450 0.38345 6.64600 -5.00081 -5.04985 -14.08219 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 0.010121 -0.295208 0.024822 0.009387 0.002909 0.003539 -0.000395 -0.008837 -0.004924 0.003866 -0.006259 0.064925 -0.106246 0.045188 0.001097 -0.002111 -0.004652 -0.001121 -0.003943 0.011993 0.012019 -0.004052 0.001743 -0.003505 0.004261 0.009392 0.000156 0.001021 0.000017 -0.094712 0.001628 0.010274 -0.028704 -0.005951 -0.393598 -0.012406 -0.005208 -0.000188 -0.001552 0.005975 0.011042 0.005610 0.001752 0.013581 0.054304 -0.149497 0.045490 -0.009008 -0.003082 -0.001758 -0.001892 -0.011848 0.008105 0.009256 -0.005222 0.000984 -0.006099 -0.002536 0.008988 0.000335 -0.000759 0.000470 -0.056663 -0.005798 -0.004712 0.015255 -0.004170 0.688805 -0.012417 -0.004179 -0.002721 -0.001986 -0.005580 -0.002205 -0.000686 -0.005618 -0.007322 -0.119229 0.255743 -0.090678 0.007912 0.005192 0.006410 0.003013 0.015791 -0.020098 -0.021275 0.009274 -0.002728 0.009604 -0.001724 -0.018380 -0.000490 -0.000262 -0.000487 0.151375 0.004170 -0.005562 0.013449 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 0.001117 0.092747 -0.001584 0.005822 -0.010721 -0.002774 -0.005299 -0.007162 -0.002748 -0.009549 -0.002525 0.019519 0.004061 -0.014163 0.008639 -0.000707 0.000647 0.000890 -0.001360 -0.001319 -0.000483 -0.000879 -0.004443 0.000146 0.000243 -0.000203 -0.000885 0.000534 0.000679 0.059968 0.015946 -0.008682 0.040488 0.003591 0.417855 0.002604 -0.007838 0.003581 -0.001150 0.000866 -0.003544 0.000487 -0.002300 0.001325 -0.118980 0.226449 -0.048221 -0.012702 -0.002542 -0.000676 0.000394 0.001384 -0.004939 -0.000361 0.001955 0.001097 0.002428 -0.000196 -0.004117 0.000190 -0.000031 0.000031 0.104013 -0.008246 0.000224 -0.005931 0.002646 0.242267 -0.001157 -0.001515 -0.006254 0.000784 -0.004293 0.011570 0.007755 0.003334 -0.003699 -0.076557 0.100329 -0.065633 -0.007457 0.001028 -0.004210 -0.000487 0.001809 0.003125 -0.000184 0.000644 0.001189 -0.000088 0.000412 -0.000736 0.000045 -0.000068 -0.000129 0.150017 -0.002060 0.007419 -0.031770 0.0748 0.7815 -0.6195 -0.2527 0.6158 0.7463 0.9646 0.1007 0.2436 -0.0079 -0.0032 0.0111 -4.237 -1.709 5.946 -1.512 -0.61 2.122 -1.413 -0.57 1.983 1 H 1 0.8185 -0.5441 -0.1844 0.4642 0.8155 -0.3458 0.3385 0.1974 0.92 -0.451 -0.4435 0.8945 -60.521 -59.517 120.038 -21.595 -21.237 42.833 -20.188 -19.853 40.04 2 C 13 -0.021 0.6861 0.7272 0.0806 0.7261 -0.6828 0.9965 -0.0443 0.0706 -0.0136 -0.0115 0.0251 -1.823 -1.542 3.365 -0.65 -0.55 1.201 -0.608 -0.514 1.122 3 C 13 0.4802 -0.5409 0.6905 0.0119 0.7912 0.6115 0.8771 0.2854 -0.3863 -0.0084 -0.0063 0.0147 -4.504 -3.357 7.861 -1.607 -1.198 2.805 -1.502 -1.12 2.622 4 H 1 0.5132 0.7681 0.3829 -0.5238 -0.0731 0.8487 0.68 -0.6361 0.3648 -0.0105 -0.0044 0.0149 -1.405 -0.589 1.994 -0.501 -0.21 0.711 -0.469 -0.197 0.665 5 C 13 0.3126 0.8754 -0.3686 0.3155 0.2703 0.9096 0.8959 -0.4007 -0.1917 -0.0029 -0.0022 0.005 -1.533 -1.148 2.681 -0.547 -0.41 0.957 -0.511 -0.383 0.894 6 H 1 0.1719 0.3683 0.9137 0.875 0.3691 -0.3134 -0.4527 0.8533 -0.2588 -0.0071 -0.0029 0.0101 0.517 0.213 -0.73 0.185 0.076 -0.26 0.173 0.071 -0.243 7 O 17 0.9403 0.3349 -0.0606 0.2111 -0.4344 0.8756 -0.2669 0.8362 0.4792 -0.0112 -0.0088 0.02 -1.498 -1.181 2.678 -0.534 -0.421 0.956 -0.5 -0.394 0.893 8 C 13 0.6336 0.4879 -0.6004 0.7633 -0.2677 0.588 -0.1261 0.8308 0.5421 -0.0075 -0.0036 0.0111 -4.003 -1.913 5.916 -1.428 -0.683 2.111 -1.335 -0.638 1.973 9 H 1 0.423 0.6568 -0.6243 0.5467 0.3645 0.7538 0.7227 -0.6601 -0.2048 -0.0076 -0.0057 0.0132 -4.038 -3.027 7.065 -1.441 -1.08 2.521 -1.347 -1.01 2.357 10 H 1 -0.4375 0.1002 0.8936 0.8899 0.1912 0.4142 -0.1294 0.9764 -0.1728 -0.0084 -0.0062 0.0146 -4.474 -3.3 7.774 -1.597 -1.177 2.774 -1.492 -1.101 2.593 11 H 1 0.3912 0.2441 0.8873 -0.5574 0.8301 0.0175 0.7323 0.5014 -0.4608 -0.1927 0.0396 0.1532 -25.865 5.312 20.553 -9.229 1.895 7.334 -8.628 1.772 6.856 12 C 13 0.7578 0.4767 -0.4455 -0.5022 0.8621 0.0681 0.4165 0.1721 0.8927 -0.2368 -0.1439 0.3807 -31.778 -19.315 51.093 -11.339 -6.892 18.231 -10.6 -6.443 17.043 13 C 13 0.2728 0.3539 0.8946 0.9123 -0.3904 -0.1237 0.3055 0.8499 -0.4293 -0.1313 0.0578 0.0736 -17.625 7.755 9.87 -6.289 2.767 3.522 -5.879 2.587 3.292 14 C 13 -0.4889 0.8722 0.0134 0.6405 0.3485 0.6843 -0.5922 -0.3432 0.729 -0.014 -0.0078 0.0217 -1.874 -1.043 2.917 -0.669 -0.372 1.041 -0.625 -0.348 0.973 15 C 13 0.5497 0.833 0.0624 0.7789 -0.5382 0.322 -0.3018 0.1284 0.9447 -0.0035 -0.0027 0.0061 -1.852 -1.426 3.278 -0.661 -0.509 1.17 -0.618 -0.476 1.094 16 H 1 0.9649 -0.2598 -0.0394 0.2539 0.8832 0.3944 -0.0676 -0.3906 0.9181 -0.0048 -0.0035 0.0083 -2.56 -1.842 4.402 -0.914 -0.657 1.571 -0.854 -0.614 1.468 17 H 1 -0.5485 0.8287 0.1115 0.8328 0.5534 -0.0165 0.0753 -0.0838 0.9936 -0.0025 -5.0E-4 0.0031 -1.359 -0.287 1.646 -0.485 -0.102 0.587 -0.453 -0.096 0.549 18 H 1 0.1735 0.9822 -0.072 0.9827 -0.1774 -0.0531 0.065 0.0615 0.996 -0.0122 -0.0038 0.016 -1.64 -0.506 2.146 -0.585 -0.181 0.766 -0.547 -0.169 0.716 19 C 13 0.1429 -0.0988 0.9848 0.3443 0.9378 0.0441 0.9279 -0.3328 -0.168 -0.0211 0.0078 0.0134 -2.835 1.042 1.793 -1.012 0.372 0.64 -0.946 0.348 0.598 20 C 13 0.0109 0.0062 0.9999 0.1665 0.986 -0.0079 0.986 -0.1666 -0.0098 -0.0213 0.0092 0.0121 -2.856 1.231 1.624 -1.019 0.439 0.58 -0.953 0.411 0.542 21 C 13 0.5261 0.8441 -0.1039 0.8389 -0.5351 -0.0997 0.1398 0.0347 0.9896 -0.0058 -0.0037 0.0096 -0.785 -0.5 1.285 -0.28 -0.178 0.458 -0.262 -0.167 0.428 22 C 13 -0.5047 -0.5493 0.666 0.4501 0.4908 0.746 0.7366 -0.6763 5.0E-4 -0.0045 -0.0013 0.0058 -2.422 -0.685 3.107 -0.864 -0.244 1.109 -0.808 -0.228 1.036 23 H 1 -0.0712 0.9973 0.0166 0.9817 0.0731 -0.1757 0.1764 -0.0038 0.9843 -0.0061 -0.0039 0.01 -0.82 -0.527 1.347 -0.293 -0.188 0.481 -0.274 -0.176 0.449 24 C 13 -0.0429 0.9203 -0.3888 0.0148 0.3897 0.9208 0.999 0.0338 -0.0303 -0.0027 -0.0016 0.0043 -1.452 -0.828 2.281 -0.518 -0.296 0.814 -0.484 -0.276 0.761 25 H 1 0.1436 0.027 0.9893 0.0907 0.9951 -0.0404 0.9855 -0.0956 -0.1405 -0.019 0.009 0.01 -2.549 1.208 1.342 -0.91 0.431 0.479 -0.85 0.403 0.448 26 C 13 0.6388 0.5405 -0.5475 0.3718 0.4061 0.8348 -0.6736 0.7368 -0.0584 -8.0E-4 -4.0E-4 0.0011 -0.404 -0.205 0.608 -0.144 -0.073 0.217 -0.135 -0.068 0.203 27 H 1 -0.2639 0.9605 0.0881 0.0559 -0.076 0.9955 0.9629 0.2676 -0.0336 -9.0E-4 -3.0E-4 0.0012 -0.486 -0.138 0.625 -0.174 -0.049 0.223 -0.162 -0.046 0.208 28 H 1 -0.5196 0.4256 0.7409 0.6272 -0.3988 0.669 0.5802 0.8123 -0.0597 -6.0E-4 -4.0E-4 0.001 -0.311 -0.204 0.515 -0.111 -0.073 0.184 -0.104 -0.068 0.172 29 H 1 -0.6367 0.7541 -0.1613 0.7048 0.4842 -0.5186 0.3129 0.4438 0.8397 -0.1394 -0.13 0.2694 -18.704 -17.451 36.155 -6.674 -6.227 12.901 -6.239 -5.821 12.06 30 C 13 -0.6426 0.7489 -0.1619 0.2787 0.4252 0.8611 0.7137 0.5082 -0.482 -0.019 5.0E-4 0.0186 -10.156 0.258 9.898 -3.624 0.092 3.532 -3.388 0.086 3.302 31 H 1 0.2642 0.7302 -0.63 0.3987 0.5121 0.7608 0.8782 -0.4522 -0.1558 -0.0143 -5.0E-4 0.0147 -7.605 -0.24 7.846 -2.714 -0.086 2.8 -2.537 -0.08 2.617 32 H 1 PT7203.900S 2024-10-31T20:59:30.000 -19.24499 -10.37071 -10.31957 -10.30622 -10.29839 -10.29502 -10.29197 -10.29071 -10.29018 -10.29000 -10.28947 -10.28911 -10.28723 -10.28490 -10.28066 -10.27029 -1.14928 -0.96679 -0.91763 -0.89762 -0.86591 -0.84591 -0.83136 -0.81224 -0.78808 -0.72165 -0.69997 -0.69659 -0.66843 -0.63182 -0.61603 -0.57181 -0.56949 -0.55326 -0.54357 -0.53833 -0.53350 -0.52694 -0.51388 -0.50988 -0.50240 -0.49514 -0.48720 -0.47904 -0.47121 -0.46502 -0.45471 -0.44245 -0.43012 -0.42692 -0.41973 -0.41600 -0.35057 -0.34563 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5.51888 5.53681 5.55682 5.56918 5.58899 5.60436 5.61339 5.65494 5.67502 5.68793 5.70662 5.71281 5.73678 5.75500 5.77275 5.78483 5.79928 5.80943 5.82959 5.85996 5.89287 5.90244 5.95076 6.07788 6.13694 6.27260 6.31159 6.32100 6.45011 6.48106 6.62682 6.78731 6.87424 6.91231 7.14668 7.17254 22.80100 23.06271 23.12910 23.19478 23.28692 23.30260 23.35772 23.42325 23.44767 23.47052 23.63517 23.71215 23.74785 23.80427 24.22856 43.99595 2-A. -2.4313 -4.3218 -0.2776 4.9665 -70.7812 -93.3127 -97.2403 14.0889 -3.8761 -1.4938 16.3302 -6.2013 -10.1289 14.0889 -3.8761 -1.4938 -55.2870 -10.5175 3.1451 27.4166 -41.3471 -9.6589 -34.8478 -5.8593 -2.8022 -5.3871 -4170.0127 -1051.2489 -515.1576 109.3817 -41.8571 35.0743 -20.3964 1.9666 -10.4525 -1006.5921 -946.5536 -277.9699 9.7106 -20.4800 13.0432 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 AIMARA 2024-10-31T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.937629 S2=0.807961 S2-1=0. S2A=0.751431 RMSD=7.667e-09 Dipole=0.140762,-0.238337,1.9342722 Quadrupole=-8.0862743,-3.3799303,11.4662046,-1.0129878,-3.9260462,10.5528266 PG=C01 [X(C15H17O1)] 0 -3.0222363836 2.7020010053 -0.678787088 0 -1.6204919069 1.9908666718 -2.1503734119 0 -2.1972658953 3.0882234221 -1.3187281176 0 -1.4740375175 3.4922167975 -0.5876478907 0 -2.7999967708 4.2439208518 -2.0648380214 0 -3.1290976877 5.0894758821 -1.4117295553 0 -2.9639184504 4.2961389639 -3.2590248689 0 -1.019967065 0.8209040539 -1.441453816 0 -1.7904304937 0.2656564802 -0.8708539083 0 -0.5618798386 0.1113030519 -2.1460654114 0 -0.2533128775 1.1344607234 -0.7128358536 0 0.2282834274 2.8546430645 -3.2590504405 0 0.201498553 2.3046284292 -4.3658444366 0 -0.110186236 1.5636682109 -5.5420498551 0 0.783348178 3.7445560463 -2.2274076892 0 0.141228091 4.6248374481 -2.0745101707 0 0.8818723957 3.2262246057 -1.2620608412 0 1.7798636165 4.0981711201 -2.5319794637 0 0.6628276975 0.3071260475 -5.7957447507 0 1.2846273802 -0.3703972554 -4.7365768244 0 0.7866297476 -0.2236262014 -7.0890850311 0 1.988109713 -1.5536782963 -4.9574357704 0 1.2108019269 0.032285281 -3.7235996085 0 1.4919655369 -1.4047716018 -7.3106762626 0 0.3423277707 0.2981083469 -7.9395262116 0 2.0932359905 -2.0775168728 -6.2457059485 0 2.4583326469 -2.0674620945 -4.1155602773 0 1.5795497518 -1.7976730524 -8.3264961565 0 2.6476335625 -3.0024333704 -6.4214417477 0 -1.092324643 1.9972808243 -6.3701651111 0 -1.3837069845 1.437041962 -7.2613241993 0 -1.6329473092 2.9214264903 -6.1534168958 0 -2.1727649268 1.7731819642 -3.0699443642 Gaussian 16 31-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UM06L def2TZVPP SP #p M06L/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 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-3.0222,2.702,-.6788;-1.6205,1.9909,-2.1504;-2.1973,3.0882,-1.3187;-1.474,3.4922,-.5876;-2.8,4.2439,-2.0648;-3.1291,5.0895,-1.4117;-2.9639,4.2961,-3.259;-1.02,.8209,-1.4415;-1.7904,.2657,-.8709;-.5619,.1113,-2.1461;-.2533,1.1345,-.7128;.2283,2.8546,-3.259;.2015,2.3046,-4.3658;-.1102,1.5637,-5.542;.7833,3.7446,-2.2274;.1412,4.6248,-2.0745;.8819,3.2262,-1.2621;1.7799,4.0982,-2.532;.6628,.3071,-5.7957;1.2846,-.3704,-4.7366;.7866,-.2236,-7.0891;1.9881,-1.5537,-4.9574;1.2108,.0323,-3.7236;1.492,-1.4048,-7.3107;.3423,.2981,-7.9395;2.0932,-2.0775,-6.2457;2.4583,-2.0675,-4.1156;1.5796,-1.7977,-8.3265;2.6476,-3.0024,-6.4214;-1.0923,1.9973,-6.3702;-1.3837,1.437,-7.2613;-1.6329,2.9214,-6.1534;-2.1728,1.7732,-3.0699; chk=RAld_Eny_CMe_TS.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 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "RAld_Eny_CMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 987.0462404928 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 2.153176 0.000000 1.113224 1.492814 0.000000 1.740594 2.172006 1.104875 0.000000 2.085197 2.544563 1.501866 2.122573 0.000000 2.499732 3.524609 2.209518 2.443271 1.117954 0.000000 3.033530 2.889322 2.410719 3.162640 1.206515 2.017218 0.000000 2.851187 1.493991 2.557700 2.840964 3.908217 4.761305 4.377187 0.000000 2.736788 2.154623 2.886692 3.254382 4.274507 5.035257 4.829619 1.107925 0.000000 3.862380 2.157183 3.495859 3.832920 4.700457 5.649076 4.951901 1.099934 1.777449 0.000000 3.182024 2.160816 2.821923 2.657979 4.240548 4.939710 4.881257 1.103159 1.772716 1.787795 0.000000 4.152943 2.322336 3.114916 3.231221 3.539310 4.436111 3.502580 2.999647 4.059746 3.064149 3.110333 0.000000 4.913732 2.885552 3.956388 4.300297 4.250231 5.251194 3.900132 3.499354 4.510005 3.212607 3.862722 1.236215 0.000000 5.781623 3.737244 4.951426 5.488669 5.148770 6.213267 4.563155 4.265476 5.131094 3.721035 4.850362 2.644478 1.424650 0.000000 4.238823 2.976543 3.184420 2.801478 3.621623 4.216797 3.925619 3.523835 4.535120 3.875149 3.190798 1.471166 2.642887 4.067128 0.000000 3.956368 3.169734 2.898438 2.470359 2.965804 3.369005 3.339619 4.027287 4.917576 4.568531 3.767300 2.131737 3.261474 4.632256 1.100269 0.000000 3.982095 2.928658 3.082750 2.464933 3.903373 4.425154 4.463484 3.071603 4.007394 3.545225 2.442493 2.133827 3.308432 4.697508 1.100122 1.778973 0.000000 5.333271 4.018554 4.278964 3.838682 4.605929 5.131817 4.803255 4.446209 5.494953 4.639807 4.028234 2.117167 3.011825 4.365377 1.100387 1.780950 1.783079 0.000000 6.745249 4.619228 5.996525 6.468019 6.434996 7.514596 5.958226 4.696341 5.502249 3.854661 5.230656 3.621255 2.499491 1.496933 4.956156 5.723835 5.396611 5.125618 0.000000 6.667411 4.550136 5.980579 6.304255 6.716716 7.768255 6.481502 4.193828 4.980397 3.217510 4.562932 3.701328 2.909703 2.516923 4.845622 5.774628 5.016987 5.007356 1.402679 0.000000 8.009911 5.923604 7.291708 7.822199 7.620100 8.705995 7.011722 6.020845 6.748854 5.134598 6.601699 4.945367 3.761714 2.528244 6.275539 7.005006 6.772352 6.358589 1.403479 2.409116 0.000000 7.843546 5.784929 7.232207 7.519479 8.056379 9.104358 7.850321 5.200894 5.855553 4.144685 5.501518 5.041309 4.292842 3.802955 6.080772 7.063730 6.142233 6.153829 2.433460 1.394209 2.785053 0.000000 5.858061 3.785143 5.170792 5.386435 6.047799 7.053698 5.985363 3.287315 4.147290 2.374291 3.524645 3.024376 2.568018 2.719725 4.025203 4.995500 4.045815 4.274952 2.160925 1.092578 3.401750 2.154493 0.000000 9.012522 6.917115 8.348705 8.830446 8.823122 9.916000 8.292838 6.761007 7.418609 5.761074 7.281840 6.012918 4.908868 3.808748 7.270305 8.099266 7.642257 7.293916 2.431683 2.781889 1.393451 2.409579 3.874442 0.000000 8.355676 6.342900 7.620318 8.218980 7.743100 8.810229 6.987317 6.659888 7.383484 5.866573 7.299269 5.334391 4.100873 2.748509 6.685866 7.291052 7.311191 6.763767 2.167626 3.404954 1.092182 3.876929 4.312650 2.148702 0.000000 8.944408 6.864056 8.328769 8.704079 9.021306 10.099796 8.667097 6.416675 7.032948 5.352348 6.814378 6.060063 5.129888 4.313749 7.194377 8.132082 7.377926 7.213119 2.816923 2.417763 2.419797 1.394668 3.404552 1.395806 3.402690 0.000000 8.037153 6.080197 7.488522 7.669402 8.466938 9.473745 8.404158 5.252816 5.832971 4.212791 5.402209 5.471183 4.926573 4.670896 6.336422 7.370328 6.216977 6.401803 3.418410 2.154826 3.877650 1.092629 2.473642 3.403203 4.969519 2.161230 0.000000 9.995547 7.920719 9.340510 9.858859 9.741132 10.835967 9.135476 7.811417 8.438051 6.813783 8.362094 7.010633 5.866401 4.680488 8.279440 9.077706 8.696698 8.269071 3.416908 3.874483 2.153493 3.402502 4.967029 1.092672 2.464298 2.161452 4.310107 0.000000 9.882615 7.835302 9.306279 9.654108 10.058147 11.133141 9.734452 7.271140 7.822138 6.186693 7.623488 7.082324 6.194672 5.406310 8.160107 9.129794 8.278484 8.142452 3.909493 3.409424 3.410404 2.162678 4.307244 2.163060 4.302626 1.092570 2.495415 2.494290 0.000000 6.050866 4.252722 5.284701 5.984818 5.147755 6.188392 4.297302 5.067671 5.807607 4.656319 5.783924 3.486848 2.405357 1.355873 4.871710 5.184434 5.612529 5.234011 2.503426 3.731543 2.996622 4.908583 4.021182 4.374595 2.721821 5.173709 5.849149 5.036648 6.243962 0.000000 6.900340 5.146320 6.221152 6.983542 6.073542 7.113678 5.166227 5.863687 6.509660 5.347790 6.652221 4.541619 3.413120 2.143314 5.946517 6.276186 6.657716 6.281440 2.759155 4.094044 2.738220 5.061764 4.606551 4.043245 2.176310 5.047052 6.077717 4.514295 6.055250 1.092216 0.000000 5.652419 4.109800 4.870369 5.597217 4.452805 5.424251 3.469701 5.195242 5.914676 5.010274 5.890379 3.441801 2.634587 2.129807 4.682902 4.763065 5.508410 5.113396 3.497582 4.621232 4.076909 5.879540 4.726316 5.460798 3.738141 6.235575 6.766124 6.108380 7.313503 1.092382 1.868951 0.000000 2.702210 1.094533 2.190135 3.099209 2.740111 3.829106 2.650847 2.210827 2.693476 2.492056 3.106159 2.640142 2.756614 3.226365 3.651683 3.804917 3.835438 4.617169 4.197606 4.396153 5.375756 5.651858 3.860895 6.443093 5.675770 6.565981 6.106630 7.379851 7.568043 3.479803 4.278232 3.334317 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 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-4.2396,-1.0235,-1.5643;-2.2331,-.7407,-.8364;-3.7125,-.6648,-.6518;-4.0774,-1.3452,.1386;-4.2827,.6999,-.3913;-5.3762,.7029,-.1584;-3.6673,1.7364,-.4428;-1.6321,-2.0817,-1.106;-1.9831,-2.485,-2.0764;-.5342,-2.0322,-1.1518;-1.9172,-2.8191,-.3367;-1.2483,-.196,1.195;-.2354,.4387,.8796;.8089,1.1532,.2249;-2.1863,-.8236,2.1386;-3.1446,-.2836,2.1648;-2.3942,-1.8679,1.8618;-1.7617,-.8142,3.1537;2.1311,.4675,.0755;2.2133,-.9323,.1108;3.3155,1.1992,-.102;3.436,-1.5827,-.0499;1.3048,-1.5207,.2602;4.5381,.5497,-.2599;3.2895,2.2911,-.1006;4.6041,-.8444,-.2381;3.4741,-2.6744,-.0256;5.4485,1.1393,-.3923;5.5638,-1.3521,-.36;.5742,2.4001,-.2532;1.3388,2.964,-.7921;-.4035,2.8695,-.1224;-1.7931,.1074,-1.3705; 1.0226120 0.2528839 0.2298788 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= 823 823 823 823 823 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -657.049605514695 -657.061467001597 -0.011861486901 -657.071125388783 -0.009658387186 -657.072906428868 -0.001781040086 -657.073191949936 -0.000285521068 -657.073262131787 -0.000070181851 -657.073269440889 -0.000007309101 -657.073271343231 -0.000001902342 -657.073272230720 -0.000000887489 -657.073272460350 -0.000000229630 -657.073272550953 -0.000000090602 -657.073272580998 -0.000000030045 -657.073272586227 -0.000000005229 -657.073272586728 -0.000000000501 -657.073272586862 -0.000000000134 -657.073272586923 -0.000000000061 -657.073272586939 -0.000000000016 -657.073272587 17 0.7867 6.537538664314e+02 -3.501438277833e+03 1.203568796497e+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. 0.7867 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 C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.01716 0.22664 -0.01649 0.00480 0.00573 -0.00057 -0.00021 -0.02030 0.01995 0.00246 0.00610 -0.04996 0.05562 -0.02428 0.01896 -0.00130 -0.00193 -0.00295 0.00540 -0.00220 -0.00256 0.00137 0.00023 0.00141 0.00026 -0.00174 -0.00012 -0.00013 0.00025 0.03726 -0.00441 -0.00419 -0.01336 76.69918 254.78893 -18.53463 21.46287 6.43711 -2.53375 0.13028 -22.82230 89.19229 10.98883 27.27729 -56.16716 62.53144 -27.29089 21.31855 -5.80294 -8.60486 -13.17243 6.06883 -2.47175 -2.88000 1.53833 1.03569 1.58312 1.16635 -1.95753 -0.52891 -0.59166 1.12232 41.89201 -19.70740 -18.70780 -59.72383 27.36818 90.91503 -6.61362 7.65849 2.29692 -0.90411 0.04649 -8.14357 31.82603 3.92109 9.73321 -20.04184 22.31277 -9.73807 7.60699 -2.07063 -3.07043 -4.70025 2.16551 -0.88198 -1.02766 0.54891 0.36956 0.56490 0.41618 -0.69850 -0.18873 -0.21112 0.40047 14.94811 -7.03209 -6.67541 -21.31095 25.58409 84.98844 -6.18249 7.15924 2.14719 -0.84517 0.04346 -7.61270 29.75135 3.66548 9.09872 -18.73535 20.85824 -9.10326 7.11110 -1.93565 -2.87027 -4.39385 2.02434 -0.82449 -0.96067 0.51313 0.34547 0.52807 0.38905 -0.65296 -0.17643 -0.19736 0.37437 13.97367 -6.57368 -6.24025 -19.92173 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 0.010987 -0.295684 0.023318 0.009409 0.001782 0.003882 -0.001851 -0.009265 -0.005231 0.004024 -0.006294 0.047199 -0.091055 0.029067 -0.000548 -0.001561 -0.004741 -0.001192 -0.000588 0.008615 0.008552 -0.002230 0.001805 -0.001677 0.003863 0.006406 0.000357 0.000977 0.000159 -0.087601 0.001288 0.010958 -0.031338 -0.006274 -0.384058 -0.012051 -0.005265 -0.002257 -0.001885 0.003072 0.011279 0.006171 0.001515 0.013416 0.040287 -0.136887 0.034846 -0.008951 -0.003351 -0.001112 -0.002246 -0.007425 0.005108 0.005490 -0.003349 0.000842 -0.004118 -0.002199 0.005902 0.000210 -0.000633 0.000272 -0.055748 -0.005429 -0.004772 0.017002 -0.004713 0.679742 -0.011266 -0.004144 0.000475 -0.001997 -0.001221 -0.002013 -0.000940 -0.005539 -0.007122 -0.087486 0.227942 -0.063914 0.009499 0.004912 0.005853 0.003438 0.008013 -0.013723 -0.014043 0.005579 -0.002646 0.005795 -0.001664 -0.012308 -0.000568 -0.000344 -0.000431 0.143349 0.004140 -0.006186 0.014336 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 0.001176 0.099431 -0.000153 0.005628 -0.010522 -0.002800 -0.006413 -0.006423 -0.002880 -0.009472 -0.002528 0.018214 0.004998 -0.009118 0.007116 -0.000895 0.001087 0.000853 -0.001073 -0.001810 -0.000576 -0.000869 -0.004123 0.000072 0.000380 -0.000081 -0.000879 0.000395 0.000409 0.058454 0.016925 -0.009801 0.043234 0.003969 0.409075 0.000938 -0.007384 0.004720 -0.001063 0.001550 -0.002054 -0.000013 -0.002375 0.001328 -0.094386 0.205489 -0.028411 -0.011657 -0.002767 -0.000757 0.000661 0.000256 -0.003016 0.000086 0.001053 0.001011 0.001615 -0.000253 -0.002833 0.000143 -0.000039 0.000028 0.098291 -0.008745 0.000275 -0.007794 0.002339 0.232079 0.000289 -0.001339 -0.007421 0.000708 -0.005979 0.010765 0.008060 0.003436 -0.003393 -0.057762 0.085213 -0.041904 -0.006231 0.001005 -0.004232 -0.000522 0.001158 0.002264 -0.000893 0.000569 0.001033 -0.000203 0.000434 -0.000280 0.000044 -0.000049 -0.000080 0.145281 -0.002622 0.007705 -0.036211 0.0847 0.7683 -0.6345 -0.244 0.6334 0.7344 0.9661 0.0926 0.2411 -0.0081 -0.004 0.0121 -4.309 -2.142 6.451 -1.538 -0.764 2.302 -1.437 -0.714 2.152 1 H 1 0.8084 -0.5615 -0.1767 0.4824 0.804 -0.3476 0.3373 0.1958 0.9208 -0.4542 -0.4247 0.8789 -60.945 -56.996 117.941 -21.747 -20.338 42.084 -20.329 -19.012 39.341 2 C 13 0.0126 0.9467 -0.322 -0.0243 0.3222 0.9464 0.9996 -0.0041 0.0271 -0.0122 -0.0112 0.0233 -1.631 -1.502 3.132 -0.582 -0.536 1.118 -0.544 -0.501 1.045 3 C 13 0.4653 -0.5983 0.6524 0.0413 0.7509 0.6592 0.8842 0.2798 -0.374 -0.0082 -0.0061 0.0143 -4.365 -3.271 7.636 -1.558 -1.167 2.725 -1.456 -1.091 2.547 4 H 1 0.5243 0.8026 0.2845 -0.5679 0.0807 0.8191 0.6344 -0.5911 0.4981 -0.0118 -0.0035 0.0153 -1.578 -0.474 2.052 -0.563 -0.169 0.732 -0.526 -0.158 0.684 5 C 13 0.3223 0.9065 -0.2728 0.257 0.1936 0.9468 0.9111 -0.3753 -0.1706 -0.0031 -0.0021 0.0052 -1.65 -1.143 2.793 -0.589 -0.408 0.997 -0.55 -0.381 0.932 6 H 1 0.6099 0.6403 0.4669 -0.6476 0.0633 0.7593 -0.4567 0.7655 -0.4533 -0.0074 -0.003 0.0104 0.535 0.22 -0.755 0.191 0.079 -0.27 0.179 0.073 -0.252 7 O 17 0.9069 0.3611 -0.2173 0.3535 -0.3711 0.8587 -0.2294 0.8555 0.4642 -0.0113 -0.0075 0.0188 -1.52 -1.008 2.528 -0.543 -0.36 0.902 -0.507 -0.336 0.843 8 C 13 0.6286 0.4899 -0.6041 0.7647 -0.2475 0.595 -0.142 0.8359 0.5302 -0.0075 -0.0043 0.0118 -3.982 -2.299 6.281 -1.421 -0.82 2.241 -1.328 -0.767 2.095 9 H 1 0.4113 0.6624 -0.6262 0.5487 0.3686 0.7504 0.7279 -0.6522 -0.2118 -0.0076 -0.0056 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5.52476 5.55327 5.56223 5.58356 5.58625 5.61288 5.64014 5.66856 5.72273 5.73408 5.76181 5.76589 5.77811 5.80943 5.81938 5.82824 5.84194 5.86797 5.89378 5.90763 5.92879 5.96546 6.03858 6.12711 6.19434 6.32172 6.35256 6.37552 6.47102 6.50734 6.67085 6.86392 6.93288 6.98047 7.21198 7.24114 22.79351 23.06011 23.10040 23.19146 23.28401 23.30016 23.35582 23.41944 23.44379 23.46885 23.63328 23.70871 23.74416 23.80626 24.23711 44.08199 2-A. -2.4435 -4.4486 -0.2939 5.0840 -73.0456 -94.1337 -95.6924 13.5987 -2.9887 -0.9949 14.5783 -6.5098 -8.0685 13.5987 -2.9887 -0.9949 -52.7351 -12.7359 2.6299 22.7132 -40.9103 -9.9006 -33.3955 -5.8303 -2.4337 -5.2774 -4281.8716 -1054.6894 -504.8599 111.5458 -26.0255 31.8443 -16.7986 3.7456 -9.0296 -1008.5841 -930.0737 -273.4639 10.5476 -17.3782 11.5868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 AIMARA 2024-10-31T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-657.0732726 S2=0.786696 S2-1=0. S2A=0.750677 RMSD=8.143e-09 Dipole=0.1532377,-0.2621942,1.9770011 Quadrupole=-7.0620055,-3.4833462,10.5453517,-0.1106413,-4.1819883,9.5937162 PG=C01 [X(C15H17O1)] 0 -3.0222363836 2.7020010053 -0.678787088 0 -1.6204919069 1.9908666718 -2.1503734119 0 -2.1972658953 3.0882234221 -1.3187281176 0 -1.4740375175 3.4922167975 -0.5876478907 0 -2.7999967708 4.2439208518 -2.0648380214 0 -3.1290976877 5.0894758821 -1.4117295553 0 -2.9639184504 4.2961389639 -3.2590248689 0 -1.019967065 0.8209040539 -1.441453816 0 -1.7904304937 0.2656564802 -0.8708539083 0 -0.5618798386 0.1113030519 -2.1460654114 0 -0.2533128775 1.1344607234 -0.7128358536 0 0.2282834274 2.8546430645 -3.2590504405 0 0.201498553 2.3046284292 -4.3658444366 0 -0.110186236 1.5636682109 -5.5420498551 0 0.783348178 3.7445560463 -2.2274076892 0 0.141228091 4.6248374481 -2.0745101707 0 0.8818723957 3.2262246057 -1.2620608412 0 1.7798636165 4.0981711201 -2.5319794637 0 0.6628276975 0.3071260475 -5.7957447507 0 1.2846273802 -0.3703972554 -4.7365768244 0 0.7866297476 -0.2236262014 -7.0890850311 0 1.988109713 -1.5536782963 -4.9574357704 0 1.2108019269 0.032285281 -3.7235996085 0 1.4919655369 -1.4047716018 -7.3106762626 0 0.3423277707 0.2981083469 -7.9395262116 0 2.0932359905 -2.0775168728 -6.2457059485 0 2.4583326469 -2.0674620945 -4.1155602773 0 1.5795497518 -1.7976730524 -8.3264961565 0 2.6476335625 -3.0024333704 -6.4214417477 0 -1.092324643 1.9972808243 -6.3701651111 0 -1.3837069845 1.437041962 -7.2613241993 0 -1.6329473092 2.9214264903 -6.1534168958 0 -2.1727649268 1.7731819642 -3.0699443642 Gaussian 16 31-Oct-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=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 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-3.0222,2.702,-.6788;-1.6205,1.9909,-2.1504;-2.1973,3.0882,-1.3187;-1.474,3.4922,-.5876;-2.8,4.2439,-2.0648;-3.1291,5.0895,-1.4117;-2.9639,4.2961,-3.259;-1.02,.8209,-1.4415;-1.7904,.2657,-.8709;-.5619,.1113,-2.1461;-.2533,1.1345,-.7128;.2283,2.8546,-3.259;.2015,2.3046,-4.3658;-.1102,1.5637,-5.542;.7833,3.7446,-2.2274;.1412,4.6248,-2.0745;.8819,3.2262,-1.2621;1.7799,4.0982,-2.532;.6628,.3071,-5.7957;1.2846,-.3704,-4.7366;.7866,-.2236,-7.0891;1.9881,-1.5537,-4.9574;1.2108,.0323,-3.7236;1.492,-1.4048,-7.3107;.3423,.2981,-7.9395;2.0932,-2.0775,-6.2457;2.4583,-2.0675,-4.1156;1.5796,-1.7977,-8.3265;2.6476,-3.0024,-6.4214;-1.0923,1.9973,-6.3702;-1.3837,1.437,-7.2613;-1.6329,2.9214,-6.1534;-2.1728,1.7732,-3.0699; chk=RAld_Eny_CMe_TS.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 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "RAld_Eny_CMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 987.0462404928 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 2.153176 0.000000 1.113224 1.492814 0.000000 1.740594 2.172006 1.104875 0.000000 2.085197 2.544563 1.501866 2.122573 0.000000 2.499732 3.524609 2.209518 2.443271 1.117954 0.000000 3.033530 2.889322 2.410719 3.162640 1.206515 2.017218 0.000000 2.851187 1.493991 2.557700 2.840964 3.908217 4.761305 4.377187 0.000000 2.736788 2.154623 2.886692 3.254382 4.274507 5.035257 4.829619 1.107925 0.000000 3.862380 2.157183 3.495859 3.832920 4.700457 5.649076 4.951901 1.099934 1.777449 0.000000 3.182024 2.160816 2.821923 2.657979 4.240548 4.939710 4.881257 1.103159 1.772716 1.787795 0.000000 4.152943 2.322336 3.114916 3.231221 3.539310 4.436111 3.502580 2.999647 4.059746 3.064149 3.110333 0.000000 4.913732 2.885552 3.956388 4.300297 4.250231 5.251194 3.900132 3.499354 4.510005 3.212607 3.862722 1.236215 0.000000 5.781623 3.737244 4.951426 5.488669 5.148770 6.213267 4.563155 4.265476 5.131094 3.721035 4.850362 2.644478 1.424650 0.000000 4.238823 2.976543 3.184420 2.801478 3.621623 4.216797 3.925619 3.523835 4.535120 3.875149 3.190798 1.471166 2.642887 4.067128 0.000000 3.956368 3.169734 2.898438 2.470359 2.965804 3.369005 3.339619 4.027287 4.917576 4.568531 3.767300 2.131737 3.261474 4.632256 1.100269 0.000000 3.982095 2.928658 3.082750 2.464933 3.903373 4.425154 4.463484 3.071603 4.007394 3.545225 2.442493 2.133827 3.308432 4.697508 1.100122 1.778973 0.000000 5.333271 4.018554 4.278964 3.838682 4.605929 5.131817 4.803255 4.446209 5.494953 4.639807 4.028234 2.117167 3.011825 4.365377 1.100387 1.780950 1.783079 0.000000 6.745249 4.619228 5.996525 6.468019 6.434996 7.514596 5.958226 4.696341 5.502249 3.854661 5.230656 3.621255 2.499491 1.496933 4.956156 5.723835 5.396611 5.125618 0.000000 6.667411 4.550136 5.980579 6.304255 6.716716 7.768255 6.481502 4.193828 4.980397 3.217510 4.562932 3.701328 2.909703 2.516923 4.845622 5.774628 5.016987 5.007356 1.402679 0.000000 8.009911 5.923604 7.291708 7.822199 7.620100 8.705995 7.011722 6.020845 6.748854 5.134598 6.601699 4.945367 3.761714 2.528244 6.275539 7.005006 6.772352 6.358589 1.403479 2.409116 0.000000 7.843546 5.784929 7.232207 7.519479 8.056379 9.104358 7.850321 5.200894 5.855553 4.144685 5.501518 5.041309 4.292842 3.802955 6.080772 7.063730 6.142233 6.153829 2.433460 1.394209 2.785053 0.000000 5.858061 3.785143 5.170792 5.386435 6.047799 7.053698 5.985363 3.287315 4.147290 2.374291 3.524645 3.024376 2.568018 2.719725 4.025203 4.995500 4.045815 4.274952 2.160925 1.092578 3.401750 2.154493 0.000000 9.012522 6.917115 8.348705 8.830446 8.823122 9.916000 8.292838 6.761007 7.418609 5.761074 7.281840 6.012918 4.908868 3.808748 7.270305 8.099266 7.642257 7.293916 2.431683 2.781889 1.393451 2.409579 3.874442 0.000000 8.355676 6.342900 7.620318 8.218980 7.743100 8.810229 6.987317 6.659888 7.383484 5.866573 7.299269 5.334391 4.100873 2.748509 6.685866 7.291052 7.311191 6.763767 2.167626 3.404954 1.092182 3.876929 4.312650 2.148702 0.000000 8.944408 6.864056 8.328769 8.704079 9.021306 10.099796 8.667097 6.416675 7.032948 5.352348 6.814378 6.060063 5.129888 4.313749 7.194377 8.132082 7.377926 7.213119 2.816923 2.417763 2.419797 1.394668 3.404552 1.395806 3.402690 0.000000 8.037153 6.080197 7.488522 7.669402 8.466938 9.473745 8.404158 5.252816 5.832971 4.212791 5.402209 5.471183 4.926573 4.670896 6.336422 7.370328 6.216977 6.401803 3.418410 2.154826 3.877650 1.092629 2.473642 3.403203 4.969519 2.161230 0.000000 9.995547 7.920719 9.340510 9.858859 9.741132 10.835967 9.135476 7.811417 8.438051 6.813783 8.362094 7.010633 5.866401 4.680488 8.279440 9.077706 8.696698 8.269071 3.416908 3.874483 2.153493 3.402502 4.967029 1.092672 2.464298 2.161452 4.310107 0.000000 9.882615 7.835302 9.306279 9.654108 10.058147 11.133141 9.734452 7.271140 7.822138 6.186693 7.623488 7.082324 6.194672 5.406310 8.160107 9.129794 8.278484 8.142452 3.909493 3.409424 3.410404 2.162678 4.307244 2.163060 4.302626 1.092570 2.495415 2.494290 0.000000 6.050866 4.252722 5.284701 5.984818 5.147755 6.188392 4.297302 5.067671 5.807607 4.656319 5.783924 3.486848 2.405357 1.355873 4.871710 5.184434 5.612529 5.234011 2.503426 3.731543 2.996622 4.908583 4.021182 4.374595 2.721821 5.173709 5.849149 5.036648 6.243962 0.000000 6.900340 5.146320 6.221152 6.983542 6.073542 7.113678 5.166227 5.863687 6.509660 5.347790 6.652221 4.541619 3.413120 2.143314 5.946517 6.276186 6.657716 6.281440 2.759155 4.094044 2.738220 5.061764 4.606551 4.043245 2.176310 5.047052 6.077717 4.514295 6.055250 1.092216 0.000000 5.652419 4.109800 4.870369 5.597217 4.452805 5.424251 3.469701 5.195242 5.914676 5.010274 5.890379 3.441801 2.634587 2.129807 4.682902 4.763065 5.508410 5.113396 3.497582 4.621232 4.076909 5.879540 4.726316 5.460798 3.738141 6.235575 6.766124 6.108380 7.313503 1.092382 1.868951 0.000000 2.702210 1.094533 2.190135 3.099209 2.740111 3.829106 2.650847 2.210827 2.693476 2.492056 3.106159 2.640142 2.756614 3.226365 3.651683 3.804917 3.835438 4.617169 4.197606 4.396153 5.375756 5.651858 3.860895 6.443093 5.675770 6.565981 6.106630 7.379851 7.568043 3.479803 4.278232 3.334317 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 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-4.2396,-1.0235,-1.5643;-2.2331,-.7407,-.8364;-3.7125,-.6648,-.6518;-4.0774,-1.3452,.1386;-4.2827,.6999,-.3913;-5.3762,.7029,-.1584;-3.6673,1.7364,-.4428;-1.6321,-2.0817,-1.106;-1.9831,-2.485,-2.0764;-.5342,-2.0322,-1.1518;-1.9172,-2.8191,-.3367;-1.2483,-.196,1.195;-.2354,.4387,.8796;.8089,1.1532,.2249;-2.1863,-.8236,2.1386;-3.1446,-.2836,2.1648;-2.3942,-1.8679,1.8618;-1.7617,-.8142,3.1537;2.1311,.4675,.0755;2.2133,-.9323,.1108;3.3155,1.1992,-.102;3.436,-1.5827,-.0499;1.3048,-1.5207,.2602;4.5381,.5497,-.2599;3.2895,2.2911,-.1006;4.6041,-.8444,-.2381;3.4741,-2.6744,-.0256;5.4485,1.1393,-.3923;5.5638,-1.3521,-.36;.5742,2.4001,-.2532;1.3388,2.964,-.7921;-.4035,2.8695,-.1224;-1.7931,.1074,-1.3705; 1.0226120 0.2528839 0.2298788 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= 823 823 823 823 823 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.643079273391 -656.664725682404 -0.021646409013 -656.663822239362 0.000903443042 -656.665499638189 -0.001677398827 -656.665516857645 -0.000017219455 -656.665526390465 -0.000009532820 -656.665527571268 -0.000001180803 -656.665528219174 -0.000000647906 -656.665528442280 -0.000000223107 -656.665528525899 -0.000000083618 -656.665528556268 -0.000000030370 -656.665528563690 -0.000000007422 -656.665528566491 -0.000000002801 -656.665528566971 -0.000000000480 -656.665528567202 -0.000000000231 -656.665528567301 -0.000000000099 -656.665528567290 0.000000000011 -656.665528567313 -0.000000000023 -656.665528567 18 0.7984 6.529097544683e+02 -3.500577882593e+03 1.203960257240e+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. 0.7984 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 C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.01751 0.19677 -0.01694 0.00503 0.00557 -0.00052 -0.00020 -0.02127 0.01957 0.00245 0.00605 -0.04517 0.04453 -0.02247 0.01948 -0.00150 -0.00222 -0.00349 0.00596 -0.00204 -0.00258 0.00152 0.00032 0.00158 0.00033 -0.00177 -0.00014 -0.00016 0.00030 0.03015 -0.00412 -0.00404 -0.01413 78.25083 221.21050 -19.04050 22.48525 6.26112 -2.31890 0.12426 -23.90854 87.47828 10.96704 27.03904 -50.77679 50.06024 -25.25781 21.90312 -6.72396 -9.90418 -15.60925 6.69499 -2.28834 -2.89954 1.71007 1.41269 1.77436 1.48911 -1.99353 -0.64168 -0.69761 1.32283 33.89994 -18.39684 -18.04382 -63.15895 27.92184 78.93341 -6.79412 8.02330 2.23412 -0.82744 0.04434 -8.53116 31.21443 3.91331 9.64820 -18.11842 17.86274 -9.01261 7.81558 -2.39928 -3.53406 -5.56977 2.38894 -0.81654 -1.03463 0.61019 0.50408 0.63314 0.53135 -0.71134 -0.22897 -0.24892 0.47202 12.09634 -6.56445 -6.43848 -22.53669 26.10167 73.78788 -6.35123 7.50027 2.08849 -0.77350 0.04145 -7.97503 29.17961 3.65821 9.01925 -16.93731 16.69830 -8.42510 7.30609 -2.24287 -3.30368 -5.20669 2.23321 -0.76331 -0.96718 0.57042 0.47122 0.59186 0.49671 -0.66497 -0.21404 -0.23270 0.44125 11.30780 -6.13653 -6.01877 -21.06756 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 0.011467 -0.301470 0.021848 0.009894 0.002864 0.003772 -0.000708 -0.008106 -0.005594 0.003907 -0.006394 0.060621 -0.104550 0.037771 0.000190 -0.001893 -0.004846 -0.001055 -0.002937 0.010763 0.011083 -0.003591 0.001743 -0.002983 0.004090 0.008311 0.000216 0.001053 -0.000032 -0.089666 0.002254 0.011827 -0.031198 -0.006519 -0.393815 -0.010882 -0.005612 -0.000938 -0.001685 0.004220 0.009380 0.006510 0.001864 0.013839 0.045824 -0.141433 0.041119 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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-NODO02 AIMARA 2024-10-31T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.6655286 S2=0.798403 S2-1=0. S2A=0.75109 RMSD=2.627e-09 Dipole=0.1688211,-0.2614097,1.9181119 Quadrupole=-7.6335425,-3.3630484,10.9965909,-0.6951661,-4.1116104,10.0955752 PG=C01 [X(C15H17O1)] 0 -3.0222363836 2.7020010053 -0.678787088 0 -1.6204919069 1.9908666718 -2.1503734119 0 -2.1972658953 3.0882234221 -1.3187281176 0 -1.4740375175 3.4922167975 -0.5876478907 0 -2.7999967708 4.2439208518 -2.0648380214 0 -3.1290976877 5.0894758821 -1.4117295553 0 -2.9639184504 4.2961389639 -3.2590248689 0 -1.019967065 0.8209040539 -1.441453816 0 -1.7904304937 0.2656564802 -0.8708539083 0 -0.5618798386 0.1113030519 -2.1460654114 0 -0.2533128775 1.1344607234 -0.7128358536 0 0.2282834274 2.8546430645 -3.2590504405 0 0.201498553 2.3046284292 -4.3658444366 0 -0.110186236 1.5636682109 -5.5420498551 0 0.783348178 3.7445560463 -2.2274076892 0 0.141228091 4.6248374481 -2.0745101707 0 0.8818723957 3.2262246057 -1.2620608412 0 1.7798636165 4.0981711201 -2.5319794637 0 0.6628276975 0.3071260475 -5.7957447507 0 1.2846273802 -0.3703972554 -4.7365768244 0 0.7866297476 -0.2236262014 -7.0890850311 0 1.988109713 -1.5536782963 -4.9574357704 0 1.2108019269 0.032285281 -3.7235996085 0 1.4919655369 -1.4047716018 -7.3106762626 0 0.3423277707 0.2981083469 -7.9395262116 0 2.0932359905 -2.0775168728 -6.2457059485 0 2.4583326469 -2.0674620945 -4.1155602773 0 1.5795497518 -1.7976730524 -8.3264961565 0 2.6476335625 -3.0024333704 -6.4214417477 0 -1.092324643 1.9972808243 -6.3701651111 0 -1.3837069845 1.437041962 -7.2613241993 0 -1.6329473092 2.9214264903 -6.1534168958 0 -2.1727649268 1.7731819642 -3.0699443642 Gaussian 16 31-Oct-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 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-3.0222,2.702,-.6788;-1.6205,1.9909,-2.1504;-2.1973,3.0882,-1.3187;-1.474,3.4922,-.5876;-2.8,4.2439,-2.0648;-3.1291,5.0895,-1.4117;-2.9639,4.2961,-3.259;-1.02,.8209,-1.4415;-1.7904,.2657,-.8709;-.5619,.1113,-2.1461;-.2533,1.1345,-.7128;.2283,2.8546,-3.259;.2015,2.3046,-4.3658;-.1102,1.5637,-5.542;.7833,3.7446,-2.2274;.1412,4.6248,-2.0745;.8819,3.2262,-1.2621;1.7799,4.0982,-2.532;.6628,.3071,-5.7957;1.2846,-.3704,-4.7366;.7866,-.2236,-7.0891;1.9881,-1.5537,-4.9574;1.2108,.0323,-3.7236;1.492,-1.4048,-7.3107;.3423,.2981,-7.9395;2.0932,-2.0775,-6.2457;2.4583,-2.0675,-4.1156;1.5796,-1.7977,-8.3265;2.6476,-3.0024,-6.4214;-1.0923,1.9973,-6.3702;-1.3837,1.437,-7.2613;-1.6329,2.9214,-6.1534;-2.1728,1.7732,-3.0699; chk=RAld_Eny_CMe_TS.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 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "RAld_Eny_CMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 987.0462404928 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) -0.0342717522 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.153176 0.000000 1.113224 1.492814 0.000000 1.740594 2.172006 1.104875 0.000000 2.085197 2.544563 1.501866 2.122573 0.000000 2.499732 3.524609 2.209518 2.443271 1.117954 0.000000 3.033530 2.889322 2.410719 3.162640 1.206515 2.017218 0.000000 2.851187 1.493991 2.557700 2.840964 3.908217 4.761305 4.377187 0.000000 2.736788 2.154623 2.886692 3.254382 4.274507 5.035257 4.829619 1.107925 0.000000 3.862380 2.157183 3.495859 3.832920 4.700457 5.649076 4.951901 1.099934 1.777449 0.000000 3.182024 2.160816 2.821923 2.657979 4.240548 4.939710 4.881257 1.103159 1.772716 1.787795 0.000000 4.152943 2.322336 3.114916 3.231221 3.539310 4.436111 3.502580 2.999647 4.059746 3.064149 3.110333 0.000000 4.913732 2.885552 3.956388 4.300297 4.250231 5.251194 3.900132 3.499354 4.510005 3.212607 3.862722 1.236215 0.000000 5.781623 3.737244 4.951426 5.488669 5.148770 6.213267 4.563155 4.265476 5.131094 3.721035 4.850362 2.644478 1.424650 0.000000 4.238823 2.976543 3.184420 2.801478 3.621623 4.216797 3.925619 3.523835 4.535120 3.875149 3.190798 1.471166 2.642887 4.067128 0.000000 3.956368 3.169734 2.898438 2.470359 2.965804 3.369005 3.339619 4.027287 4.917576 4.568531 3.767300 2.131737 3.261474 4.632256 1.100269 0.000000 3.982095 2.928658 3.082750 2.464933 3.903373 4.425154 4.463484 3.071603 4.007394 3.545225 2.442493 2.133827 3.308432 4.697508 1.100122 1.778973 0.000000 5.333271 4.018554 4.278964 3.838682 4.605929 5.131817 4.803255 4.446209 5.494953 4.639807 4.028234 2.117167 3.011825 4.365377 1.100387 1.780950 1.783079 0.000000 6.745249 4.619228 5.996525 6.468019 6.434996 7.514596 5.958226 4.696341 5.502249 3.854661 5.230656 3.621255 2.499491 1.496933 4.956156 5.723835 5.396611 5.125618 0.000000 6.667411 4.550136 5.980579 6.304255 6.716716 7.768255 6.481502 4.193828 4.980397 3.217510 4.562932 3.701328 2.909703 2.516923 4.845622 5.774628 5.016987 5.007356 1.402679 0.000000 8.009911 5.923604 7.291708 7.822199 7.620100 8.705995 7.011722 6.020845 6.748854 5.134598 6.601699 4.945367 3.761714 2.528244 6.275539 7.005006 6.772352 6.358589 1.403479 2.409116 0.000000 7.843546 5.784929 7.232207 7.519479 8.056379 9.104358 7.850321 5.200894 5.855553 4.144685 5.501518 5.041309 4.292842 3.802955 6.080772 7.063730 6.142233 6.153829 2.433460 1.394209 2.785053 0.000000 5.858061 3.785143 5.170792 5.386435 6.047799 7.053698 5.985363 3.287315 4.147290 2.374291 3.524645 3.024376 2.568018 2.719725 4.025203 4.995500 4.045815 4.274952 2.160925 1.092578 3.401750 2.154493 0.000000 9.012522 6.917115 8.348705 8.830446 8.823122 9.916000 8.292838 6.761007 7.418609 5.761074 7.281840 6.012918 4.908868 3.808748 7.270305 8.099266 7.642257 7.293916 2.431683 2.781889 1.393451 2.409579 3.874442 0.000000 8.355676 6.342900 7.620318 8.218980 7.743100 8.810229 6.987317 6.659888 7.383484 5.866573 7.299269 5.334391 4.100873 2.748509 6.685866 7.291052 7.311191 6.763767 2.167626 3.404954 1.092182 3.876929 4.312650 2.148702 0.000000 8.944408 6.864056 8.328769 8.704079 9.021306 10.099796 8.667097 6.416675 7.032948 5.352348 6.814378 6.060063 5.129888 4.313749 7.194377 8.132082 7.377926 7.213119 2.816923 2.417763 2.419797 1.394668 3.404552 1.395806 3.402690 0.000000 8.037153 6.080197 7.488522 7.669402 8.466938 9.473745 8.404158 5.252816 5.832971 4.212791 5.402209 5.471183 4.926573 4.670896 6.336422 7.370328 6.216977 6.401803 3.418410 2.154826 3.877650 1.092629 2.473642 3.403203 4.969519 2.161230 0.000000 9.995547 7.920719 9.340510 9.858859 9.741132 10.835967 9.135476 7.811417 8.438051 6.813783 8.362094 7.010633 5.866401 4.680488 8.279440 9.077706 8.696698 8.269071 3.416908 3.874483 2.153493 3.402502 4.967029 1.092672 2.464298 2.161452 4.310107 0.000000 9.882615 7.835302 9.306279 9.654108 10.058147 11.133141 9.734452 7.271140 7.822138 6.186693 7.623488 7.082324 6.194672 5.406310 8.160107 9.129794 8.278484 8.142452 3.909493 3.409424 3.410404 2.162678 4.307244 2.163060 4.302626 1.092570 2.495415 2.494290 0.000000 6.050866 4.252722 5.284701 5.984818 5.147755 6.188392 4.297302 5.067671 5.807607 4.656319 5.783924 3.486848 2.405357 1.355873 4.871710 5.184434 5.612529 5.234011 2.503426 3.731543 2.996622 4.908583 4.021182 4.374595 2.721821 5.173709 5.849149 5.036648 6.243962 0.000000 6.900340 5.146320 6.221152 6.983542 6.073542 7.113678 5.166227 5.863687 6.509660 5.347790 6.652221 4.541619 3.413120 2.143314 5.946517 6.276186 6.657716 6.281440 2.759155 4.094044 2.738220 5.061764 4.606551 4.043245 2.176310 5.047052 6.077717 4.514295 6.055250 1.092216 0.000000 5.652419 4.109800 4.870369 5.597217 4.452805 5.424251 3.469701 5.195242 5.914676 5.010274 5.890379 3.441801 2.634587 2.129807 4.682902 4.763065 5.508410 5.113396 3.497582 4.621232 4.076909 5.879540 4.726316 5.460798 3.738141 6.235575 6.766124 6.108380 7.313503 1.092382 1.868951 0.000000 2.702210 1.094533 2.190135 3.099209 2.740111 3.829106 2.650847 2.210827 2.693476 2.492056 3.106159 2.640142 2.756614 3.226365 3.651683 3.804917 3.835438 4.617169 4.197606 4.396153 5.375756 5.651858 3.860895 6.443093 5.675770 6.565981 6.106630 7.379851 7.568043 3.479803 4.278232 3.334317 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 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-4.2396,-1.0235,-1.5643;-2.2331,-.7407,-.8364;-3.7125,-.6648,-.6518;-4.0774,-1.3452,.1386;-4.2827,.6999,-.3913;-5.3762,.7029,-.1584;-3.6673,1.7364,-.4428;-1.6321,-2.0817,-1.106;-1.9831,-2.485,-2.0764;-.5342,-2.0322,-1.1518;-1.9172,-2.8191,-.3367;-1.2483,-.196,1.195;-.2354,.4387,.8796;.8089,1.1532,.2249;-2.1863,-.8236,2.1386;-3.1446,-.2836,2.1648;-2.3942,-1.8679,1.8618;-1.7617,-.8142,3.1537;2.1311,.4675,.0755;2.2133,-.9323,.1108;3.3155,1.1992,-.102;3.436,-1.5827,-.0499;1.3048,-1.5207,.2602;4.5381,.5497,-.2599;3.2895,2.2911,-.1006;4.6041,-.8444,-.2381;3.4741,-2.6744,-.0256;5.4485,1.1393,-.3923;5.5638,-1.3521,-.36;.5742,2.4001,-.2532;1.3388,2.964,-.7921;-.4035,2.8695,-.1224;-1.7931,.1074,-1.3705; 1.0226120 0.2528839 0.2298788 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= 823 823 823 823 823 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.382872196236 -656.397971540306 -0.015099344071 -656.396801656250 0.001169884056 -656.398649613357 -0.001847957106 -656.398688425354 -0.000038811997 -656.398695210611 -0.000006785257 -656.398698311791 -0.000003101181 -656.398700164222 -0.000001852431 -656.398701051799 -0.000000887576 -656.398701357640 -0.000000305842 -656.398701484175 -0.000000126534 -656.398701502365 -0.000000018190 -656.398701506768 -0.000000004402 -656.398701508081 -0.000000001313 -656.398701508664 -0.000000000583 -656.398701508805 -0.000000000141 -656.398701509 16 0.8030 6.526636092836e+02 -3.500142226823e+03 1.204071845465e+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. 0.8030 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 C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.01748 0.14527 -0.01520 0.00482 0.00569 -0.00043 -0.00067 -0.01971 0.01957 0.00246 0.00590 -0.03329 0.02884 -0.02303 0.01985 -0.00158 -0.00250 -0.00403 0.00680 -0.00226 -0.00260 0.00157 0.00031 0.00163 0.00032 -0.00149 -0.00017 -0.00018 0.00030 0.02097 -0.00392 -0.00387 -0.00872 78.15082 163.31523 -17.08692 21.55511 6.39594 -1.92082 0.40435 -22.16161 87.49119 10.98977 26.35407 -37.42992 32.41757 -25.89278 22.31634 -7.06777 -11.18288 -18.01418 7.64316 -2.54179 -2.92426 1.76975 1.38892 1.83247 1.43712 -1.67621 -0.76409 -0.79851 1.34656 23.57175 -17.50608 -17.30867 -38.98394 27.88616 58.27493 -6.09704 7.69140 2.28223 -0.68539 0.14428 -7.90781 31.21903 3.92142 9.40379 -13.35593 11.56739 -9.23919 7.96302 -2.52195 -3.99033 -6.42791 2.72727 -0.90697 -1.04345 0.63149 0.49560 0.65387 0.51280 -0.59811 -0.27265 -0.28493 0.48049 8.41099 -6.24661 -6.17617 -13.91044 26.06831 54.47610 -5.69958 7.19001 2.13346 -0.64071 0.13488 -7.39232 29.18392 3.66579 8.79077 -12.48528 10.81334 -8.63690 7.44393 -2.35755 -3.73021 -6.00888 2.54948 -0.84785 -0.97543 0.59033 0.46329 0.61125 0.47937 -0.55912 -0.25487 -0.26635 0.44916 7.86269 -5.83940 -5.77355 -13.00364 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 0.009717 -0.281605 0.025148 0.008913 0.001784 0.003395 -0.000462 -0.008637 -0.004256 0.003353 -0.005713 0.060088 -0.105056 0.046055 0.001643 -0.001819 -0.004395 -0.001097 -0.004222 0.012744 0.012882 -0.004835 0.001533 -0.004082 0.004583 0.010383 0.000046 0.001044 -0.000008 -0.105344 0.001265 0.010866 -0.026582 -0.005269 -0.374279 -0.011893 -0.004806 -0.000867 -0.001606 0.006218 0.011622 0.005450 0.001841 0.012714 0.049288 -0.151963 0.047844 -0.008642 -0.003069 -0.001596 -0.001909 -0.011954 0.009108 0.009987 -0.005840 0.001156 -0.006789 -0.002717 0.010113 0.000392 -0.000815 0.000573 -0.063053 -0.006508 -0.005636 0.013912 -0.004447 0.655883 -0.013255 -0.004106 -0.000918 -0.001789 -0.005756 -0.002986 -0.001194 -0.005194 -0.007001 -0.109375 0.257019 -0.093899 0.007000 0.004888 0.005991 0.003006 0.016176 -0.021852 -0.022869 0.010675 -0.002689 0.010871 -0.001866 -0.020496 -0.000438 -0.000229 -0.000565 0.168397 0.005243 -0.005230 0.012670 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 0.000775 0.087358 -0.002137 0.005359 -0.010409 -0.002651 -0.004828 -0.007716 -0.002737 -0.008842 -0.002360 0.020543 0.005132 -0.014355 0.008276 -0.000602 0.000830 0.000969 -0.001553 -0.001451 -0.000684 -0.000888 -0.004538 0.000115 0.000144 -0.000224 -0.000903 0.000554 0.000729 0.066040 0.017032 -0.009274 0.038243 0.002704 0.396054 0.000999 -0.007191 0.004303 -0.001055 0.000420 -0.003872 0.000365 -0.002130 0.001276 -0.110101 0.225951 -0.048266 -0.012455 -0.002508 -0.000677 0.000239 0.001483 -0.005326 -0.000428 0.002110 0.000987 0.002773 -0.000270 -0.004642 0.000191 -0.000023 0.000024 0.116188 -0.008455 0.000501 -0.004595 0.002327 0.229974 -0.001595 -0.001223 -0.007038 0.000760 -0.005022 0.011209 0.006858 0.003185 -0.003279 -0.070357 0.096235 -0.066619 -0.007119 0.000908 -0.004078 -0.000607 0.001814 0.003274 -0.000503 0.000782 0.001251 -0.000137 0.000509 -0.000756 0.000051 -0.000074 -0.000141 0.166906 -0.001595 0.008481 -0.028220 0.0729 0.7385 -0.6703 -0.1932 0.6698 0.7169 0.9784 0.0773 0.1915 -0.0073 -0.003 0.0103 -3.898 -1.602 5.499 -1.391 -0.571 1.962 -1.3 -0.534 1.834 1 H 1 0.8304 -0.5228 -0.1924 0.4434 0.8294 -0.3399 0.3373 0.197 0.9206 -0.4284 -0.4218 0.8502 -57.485 -56.606 114.091 -20.512 -20.198 40.711 -19.175 -18.882 38.057 2 C 13 0.0091 0.5561 0.831 0.0644 0.829 -0.5555 0.9979 -0.0586 0.0283 -0.0143 -0.011 0.0253 -1.92 -1.475 3.395 -0.685 -0.526 1.212 -0.641 -0.492 1.133 3 C 13 0.4695 -0.5232 0.7112 -0.0029 0.8046 0.5938 0.8829 0.2808 -0.3762 -0.008 -0.0057 0.0137 -4.243 -3.056 7.3 -1.514 -1.091 2.605 -1.415 -1.019 2.435 4 H 1 0.5336 0.7819 0.3222 -0.5526 0.034 0.8327 0.6402 -0.6224 0.4502 -0.0109 -0.0041 0.0149 -1.459 -0.545 2.004 -0.521 -0.194 0.715 -0.487 -0.182 0.668 5 C 13 0.325 0.891 -0.3169 0.2946 0.223 0.9292 0.8987 -0.3953 -0.19 -0.0028 -0.0019 0.0048 -1.517 -1.036 2.553 -0.541 -0.37 0.911 -0.506 -0.346 0.852 6 H 1 0.2043 0.3906 0.8976 0.8904 0.3069 -0.3362 -0.4069 0.8679 -0.2851 -0.0078 -0.0023 0.0101 0.568 0.165 -0.733 0.203 0.059 -0.262 0.189 0.055 -0.245 7 O 17 0.9515 0.306 0.0308 0.113 -0.441 0.8903 -0.286 0.8437 0.4542 -0.0112 -0.009 0.0203 -1.509 -1.212 2.72 -0.538 -0.432 0.971 -0.503 -0.404 0.907 8 C 13 -0.6049 -0.4866 0.6304 0.7823 -0.2152 0.5846 -0.1488 0.8467 0.5108 -0.0068 -0.0032 0.0101 -3.648 -1.724 5.372 -1.302 -0.615 1.917 -1.217 -0.575 1.792 9 H 1 0.4215 0.6479 -0.6345 0.5598 0.3645 0.7441 0.7134 -0.6689 -0.209 -0.007 -0.0052 0.0123 -3.752 -2.794 6.545 -1.339 -0.997 2.336 -1.251 -0.932 2.183 10 H 1 -0.4166 0.0959 0.904 0.8997 0.1862 0.3949 -0.1304 0.9778 -0.1639 -0.0079 -0.0056 0.0136 -4.235 -3.01 7.245 -1.511 -1.074 2.585 -1.413 -1.004 2.417 11 H 1 0.3916 0.2406 0.8881 -0.5577 0.8298 0.0211 0.7319 0.5036 -0.4591 -0.177 0.0337 0.1433 -23.75 4.521 19.229 -8.474 1.613 6.861 -7.922 1.508 6.414 12 C 13 0.7603 0.4748 -0.4433 -0.4976 0.8644 0.0724 0.4176 0.1655 0.8934 -0.2336 -0.1469 0.3804 -31.346 -19.707 51.052 -11.185 -7.032 18.217 -10.456 -6.573 17.029 13 C 13 0.2681 0.3496 0.8977 0.928 -0.3439 -0.1433 0.2586 0.8715 -0.4166 -0.1343 0.0588 0.0754 -18.016 7.894 10.122 -6.429 2.817 3.612 -6.009 2.633 3.376 14 C 13 -0.4745 0.8801 0.0175 0.6364 0.3293 0.6975 -0.6081 -0.3421 0.7164 -0.0132 -0.0077 0.021 -1.778 -1.037 2.814 -0.634 -0.37 1.004 -0.593 -0.346 0.939 15 C 13 0.407 0.9131 0.0234 0.8566 -0.3904 0.3374 -0.3172 0.1173 0.9411 -0.0033 -0.0025 0.0058 -1.768 -1.351 3.119 -0.631 -0.482 1.113 -0.59 -0.451 1.041 16 H 1 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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-NODO02 AIMARA 2024-10-31T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.3987015 S2=0.803002 S2-1=0. 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