Gaussian 16 GINC-NODO02 FUNES coments ES64L-G16RevC.02 8-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 196.1599 0 2 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.2664,1.7973,-2.8855;-3.2295,3.5946,.5163;-3.9633,3.863,1.2954;-2.5679,4.3962,.1505;-3.1312,2.363,.0557;-3.9389,1.2369,.6246;-4.1609,1.139,2.0135;-4.4603,.2372,-.2028;-4.8907,.0765,2.5455;-3.7319,1.8932,2.6822;-5.1998,-.8157,.3284;-4.285,.2879,-1.2812;-5.4143,-.9065,1.7051;-5.0438,.0126,3.6255;-5.6047,-1.5817,-.3373;-5.9836,-1.7403,2.1229;-1.9933,1.9472,-.9425;-2.145,2.1278,-2.3032;-3.2736,2.6055,-3.1884;-4.1693,2.9178,-2.6374;-2.9294,3.4409,-3.8169;-3.551,1.7886,-3.877;-.8031,1.2302,-.2291;-.9397,1.4411,.8799;.4849,1.8911,-.655;1.0377,1.4948,-1.5225;.9172,3.1225,-.0966;1.8072,3.5953,-.586;.3699,3.6871,.8564;-.7685,-.3178,-.4711;-.5432,-.5304,-1.5273;.0302,-.8206,.1524;-1.7506,-.7882,-.2407; /usr/local/CompChem/Gaussian/g16/g16 Output=alk_rad_iso_ts1_relax.log chk=alk_rad_iso_ts1_relax.chk Mem=57428MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=( 1/18=20,19=15,26=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=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=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 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 23 23 23 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 24 25 30 26 27 28 29 31 32 33 1.1047 1.1034 1.1019 1.3186 1.4981 1.5697 1.4099 1.3985 1.3945 1.0954 1.392 1.0938 1.3952 1.0927 1.3963 1.0926 1.0926 1.381 1.5619 1.5118 1.097 1.1006 1.1038 1.1371 1.5089 1.5673 1.1024 1.4196 1.1204 1.2355 1.1007 1.1311 1.1131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 17 17 17 24 24 25 23 23 26 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 23 23 17 19 19 20 21 22 21 22 22 24 25 30 25 30 30 26 27 27 28 29 29 31 32 33 32 33 33 117.1806 121.5606 121.25 121.9538 121.5704 115.6757 120.7454 120.906 118.3256 120.737 119.4641 119.7793 120.8634 119.3724 119.764 120.2299 119.665 120.1031 120.4673 119.6458 119.8831 119.3669 120.1927 120.4402 120.8156 112.5566 126.4211 113.1368 112.3081 134.4496 113.9142 109.9224 108.6082 109.0285 108.5882 106.5082 105.5897 108.6922 113.5625 107.2516 109.6571 111.7278 119.5184 121.9294 117.947 115.8609 124.394 119.738 110.0853 111.6855 111.4688 107.3703 107.3151 108.7327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 17 17 24 24 30 30 17 17 17 24 24 24 25 25 25 23 23 26 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 29 -4.3122 -173.6233 174.5855 5.2744 -39.6352 142.1358 130.2665 -47.9626 -85.7448 99.1551 104.3113 -70.7888 -178.74 -0.3531 -0.4662 177.9208 179.3745 -0.7864 1.1035 -179.0573 -0.0878 179.396 -178.4696 1.0141 -1.1944 179.5106 178.9671 -0.328 0.0199 179.824 -179.4616 0.3426 0.6146 -179.189 179.9081 0.1044 179.6774 -4.4504 -5.9482 169.924 -14.9434 -129.7424 105.2344 170.2871 55.488 -69.5352 178.6188 -58.6923 57.4718 2.7216 125.4105 -118.4254 -92.0811 78.8143 154.2069 -34.8978 34.0129 -155.0917 67.3967 -173.4272 -51.5721 -174.756 -55.5798 66.2753 -55.982 63.1942 -174.9507 -171.5788 7.4433 -0.5464 178.4757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 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. local minimum Step number 30 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00204 0.00382 0.00514 0.00792 0.00898 0.01170 0.01353 0.01643 0.01806 0.01887 0.02059 0.02085 0.02144 0.02150 0.02158 0.02162 0.02176 0.02202 0.02339 0.02838 0.03204 0.03295 0.04120 0.04802 0.05355 0.05531 0.06650 0.06894 0.07117 0.07282 0.12885 0.14949 0.15506 0.15552 0.15902 0.15954 0.15988 0.15999 0.16001 0.16001 0.16013 0.16018 0.16038 0.16082 0.16160 0.16175 0.16280 0.17624 0.19719 0.20550 0.21892 0.22002 0.22040 0.23281 0.23914 0.24529 0.25303 0.25747 0.26143 0.26703 0.28561 0.30123 0.30506 0.31465 0.31515 0.32062 0.32338 0.32713 0.32966 0.33249 0.33366 0.33417 0.33459 0.33528 0.33626 0.33942 0.34223 0.34373 0.34507 0.34512 0.34517 0.36196 0.41362 0.42134 0.42905 0.45098 0.46093 0.46444 0.46838 0.57553 0.62636 0.88508 -3.68793305e-09 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 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 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 2.06968 2.06736 2.06660 2.53413 2.81778 2.82793 2.65209 2.65156 2.63301 2.06417 2.63503 2.06557 2.63827 2.06505 2.63619 2.06497 2.06480 2.53599 2.89527 2.82883 2.07594 2.08449 2.08271 2.08296 2.82567 2.88863 2.07062 2.70388 2.10346 2.32694 2.08034 2.07897 2.07979 2.04725 2.12735 2.10852 2.13194 2.11106 2.03998 2.12007 2.09658 2.06654 2.10773 2.08754 2.08769 2.10918 2.08419 2.08978 2.09917 2.08853 2.09543 2.09740 2.08929 2.09650 2.08616 2.09831 2.09868 2.14401 1.98786 2.15123 2.05849 2.00631 2.21821 1.96873 1.93088 1.92402 1.88432 1.89528 1.85661 1.86657 1.87530 2.00925 1.87159 1.89837 1.93693 2.06522 2.15320 2.06419 2.02210 2.16277 2.09831 1.95401 1.92047 1.93093 1.87886 1.89049 1.88702 -0.03539 3.12904 3.11899 0.00024 -0.58123 2.55913 2.53840 -0.60443 -1.21213 1.91590 1.95115 -1.20401 3.12022 -0.04408 -0.02016 3.09873 -3.11916 0.01252 0.02124 -3.13026 0.00712 3.13702 -3.11176 0.01813 -0.00927 3.13274 -3.14092 0.00109 0.00530 3.13755 -3.12455 0.00770 -0.00424 -3.13648 3.13694 0.00470 3.12306 -0.03972 -0.00370 3.11671 0.77783 -1.22688 2.88890 -2.37739 1.90108 -0.26633 3.01093 -1.15957 0.88909 -0.11001 2.00266 -2.23186 -1.26897 1.83565 3.01285 -0.16572 0.94172 -2.23685 1.12853 -3.06603 -0.98198 -3.06102 -0.97239 1.11166 -1.00611 1.08252 -3.11661 -3.10962 0.03561 -0.00499 3.14025 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 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-0.00014 -0.00015 -0.00014 -0.00016 -0.00017 -0.00016 0.00002 -0.00003 0.00001 -0.00004 0.00009 0.00004 0.00010 0.00010 0.00010 0.00012 0.00012 0.00012 0.00003 0.00003 0.00003 -0.00005 -0.00004 -0.00010 -0.00009 2.06968 2.06735 2.06660 2.53413 2.81778 2.82793 2.65209 2.65157 2.63301 2.06417 2.63503 2.06557 2.63827 2.06505 2.63618 2.06497 2.06480 2.53599 2.89524 2.82882 2.07594 2.08449 2.08270 2.08295 2.82565 2.88865 2.07062 2.70387 2.10346 2.32694 2.08034 2.07896 2.07980 2.04725 2.12737 2.10851 2.13197 2.11103 2.03997 2.12008 2.09657 2.06653 2.10773 2.08755 2.08768 2.10918 2.08418 2.08978 2.09917 2.08853 2.09543 2.09740 2.08929 2.09650 2.08615 2.09831 2.09868 2.14400 1.98782 2.15128 2.05850 2.00631 2.21820 1.96872 1.93088 1.92402 1.88432 1.89528 1.85661 1.86658 1.87535 2.00929 1.87154 1.89834 1.93691 2.06523 2.15317 2.06421 2.02211 2.16275 2.09832 1.95402 1.92048 1.93091 1.87886 1.89049 1.88702 -0.03540 3.12904 3.11900 0.00025 -0.58117 2.55927 2.53846 -0.60429 -1.21216 1.91586 1.95112 -1.20405 3.12028 -0.04402 -0.02018 3.09870 -3.11921 0.01247 0.02127 -3.13023 0.00712 3.13703 -3.11176 0.01815 -0.00928 3.13274 -3.14094 0.00108 0.00531 3.13755 -3.12454 0.00769 -0.00425 -3.13648 3.13692 0.00469 3.12309 -0.03967 -0.00366 3.11677 0.77748 -1.22720 2.88854 -2.37775 1.90075 -0.26669 3.01079 -1.15972 0.88895 -0.11017 2.00250 -2.23202 -1.26894 1.83562 3.01287 -0.16575 0.94181 -2.23681 1.12863 -3.06592 -0.98188 -3.06090 -0.97226 1.11178 -1.00608 1.08256 -3.11658 -3.10968 0.03557 -0.00509 3.14016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001225 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.754013e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 23 23 23 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0952 1.094 1.0936 1.341 1.4911 1.4965 1.4034 1.4031 1.3933 1.0923 1.3944 1.0931 1.3961 1.0928 1.395 1.0927 1.0926 1.342 1.5321 1.497 1.0985 1.1031 1.1021 1.1023 1.4953 1.5286 1.0957 1.4308 1.1131 1.2314 1.1009 1.1001 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 17 17 17 24 24 25 23 23 26 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 23 23 17 19 19 20 21 22 21 22 22 24 25 30 25 30 30 26 27 27 28 29 29 31 32 33 32 33 33 117.2987 121.8881 120.8094 122.1513 120.9546 116.882 121.4709 120.125 118.404 120.7639 119.6073 119.6161 120.847 119.4151 119.7355 120.2734 119.664 120.0593 120.1723 119.7073 120.1204 119.528 120.2244 120.2454 122.8426 113.896 123.2566 117.9428 114.9534 127.0938 112.8 110.6312 110.2384 107.9638 108.5913 106.3757 106.9464 107.4469 115.1216 107.2344 108.7685 110.9778 118.3286 123.3695 118.2691 115.8578 123.9177 120.2242 111.9565 110.0349 110.6339 107.6509 108.3173 108.1182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 17 17 24 24 30 30 17 17 17 24 24 24 25 25 25 23 23 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 -2.0278 179.2811 178.7052 0.014 -33.3021 146.6272 145.4395 -34.6312 -69.4498 109.7728 111.7925 -68.9849 178.7755 -2.5255 -1.155 177.544 -178.7144 0.7176 1.217 -179.351 0.4081 179.7378 -178.2908 1.0389 -0.5311 179.4926 -179.9613 0.0624 0.3037 179.7682 -179.0233 0.4411 -0.2429 -179.7072 179.7334 0.2691 178.9381 -2.2758 -0.212 178.5741 44.5666 -70.2952 165.5217 -136.2144 108.9238 -15.2593 172.5139 -66.4386 50.9413 -6.3034 114.7441 -127.876 -72.7064 105.175 172.6238 -9.4949 53.9563 -128.1623 64.66 -175.6703 -56.2631 -175.3834 -55.7137 63.6935 -57.6456 62.0241 -178.5687 -178.1683 2.0403 -0.2857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0252004693 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.2664,1.7973,-2.8855;-3.2295,3.5946,.5163;-3.9633,3.863,1.2954;-2.5679,4.3962,.1505;-3.1312,2.363,.0557;-3.9389,1.2369,.6246;-4.1609,1.139,2.0135;-4.4603,.2372,-.2028;-4.8907,.0765,2.5455;-3.7319,1.8932,2.6822;-5.1998,-.8157,.3284;-4.285,.2879,-1.2812;-5.4143,-.9065,1.7051;-5.0438,.0126,3.6255;-5.6047,-1.5817,-.3373;-5.9835,-1.7403,2.1229;-1.9933,1.9473,-.9425;-2.145,2.1278,-2.3032;-3.2736,2.6055,-3.1884;-4.1693,2.9178,-2.6374;-2.9294,3.4409,-3.8169;-3.551,1.7886,-3.877;-.8031,1.2302,-.2291;-.9397,1.4411,.8799;.4848,1.8911,-.655;1.0377,1.4948,-1.5225;.9172,3.1225,-.0966;1.8072,3.5953,-.586;.3699,3.6871,.8564;-.7685,-.3178,-.4711;-.5432,-.5304,-1.5273;.0302,-.8206,.1524;-1.7506,-.7882,-.2407; 0.000000 4.319312 0.000000 5.387091 1.103435 0.000000 4.203044 1.101890 1.882163 0.000000 3.528183 1.318609 2.116458 2.111968 0.000000 4.447196 2.464495 2.710494 3.476473 1.498053 0.000000 5.728166 3.023067 2.823916 4.076507 2.528134 1.409891 0.000000 4.453312 3.647458 3.954444 4.582941 2.520340 1.398501 2.411369 0.000000 6.752218 4.387942 4.093876 5.458151 3.810895 2.437627 1.394469 2.786371 0.000000 6.089931 2.799695 2.420074 3.745632 2.734995 2.169580 1.095420 3.405250 2.159124 0.000000 5.712171 4.834082 4.934990 5.841493 3.802314 2.427105 2.782046 1.392017 2.409745 3.877247 0.000000 3.736875 3.908900 4.418560 4.677251 2.724790 2.157000 3.405127 1.093765 3.880073 4.311773 2.155388 0.000000 6.751996 5.142633 5.002119 6.215949 4.315409 2.817521 2.418734 2.420387 1.395219 3.409302 1.396262 3.408816 0.000000 7.736062 5.078285 4.628337 6.117312 4.682477 3.424115 2.155616 3.878949 1.092661 2.479368 3.403081 4.972616 2.160971 0.000000 6.060671 5.758851 5.916452 6.722782 4.672583 3.412428 3.874670 2.153186 3.401430 4.969849 1.092634 2.475456 2.159539 4.308126 0.000000 7.736270 6.215054 6.013524 7.294786 5.407956 3.910103 3.409463 3.411654 2.161863 4.311015 2.165430 4.311172 1.092587 2.492730 2.494201 0.000000 2.080015 2.523842 3.543855 2.742634 1.569656 2.597233 3.753561 3.091483 4.905108 4.020386 4.419339 2.849582 5.182323 5.823562 5.085428 6.238262 0.000000 1.104700 3.358121 4.389406 3.368216 2.567480 3.547366 4.865708 3.653291 5.937674 5.237083 4.992127 3.001554 5.996800 6.930048 5.440076 7.020418 1.381012 0.000000 2.184857 3.834737 4.707635 3.853940 3.256232 4.105490 5.477017 3.991383 6.472112 5.931391 5.270983 3.167293 6.392467 7.502366 5.576353 7.378313 2.667697 1.511751 0.000000 3.121522 3.359641 4.050053 3.538716 2.939054 3.676880 4.979459 3.632868 5.954453 5.435006 4.878259 2.961269 5.918882 6.959045 5.253250 6.902870 2.923983 2.198510 1.097037 0.000000 2.516804 4.346259 5.232839 4.096704 4.024799 5.060004 6.388137 5.066459 7.459565 6.728824 6.360592 4.267178 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0.000000 4.190419 0.000000 5.246242 1.093997 0.000000 4.011850 1.093599 1.868206 0.000000 3.472923 1.341004 2.131924 2.120497 0.000000 4.452020 2.479892 2.733122 3.479644 1.491105 0.000000 5.784725 3.013057 2.788069 4.081843 2.525472 1.403427 0.000000 4.432207 3.677679 4.015082 4.582535 2.508457 1.403147 2.410785 0.000000 6.831884 4.377566 4.064903 5.458265 3.804468 2.431335 1.393329 2.783928 0.000000 6.162506 2.774734 2.325931 3.760944 2.740961 2.162752 1.092312 3.403277 2.153779 0.000000 5.733273 4.860354 4.988258 5.843486 3.794786 2.433021 2.786080 1.394397 2.411413 3.878057 0.000000 3.645888 3.947793 4.498618 4.672182 2.709495 2.161041 3.403024 1.093052 3.876972 4.308859 2.156629 0.000000 6.816256 5.147410 5.012904 6.213610 4.305932 2.815014 2.419047 2.417792 1.396112 3.405576 1.395010 3.406167 0.000000 7.839952 5.058105 4.572303 6.118819 4.678660 3.417505 2.154678 3.876627 1.092778 2.474023 3.403800 4.969666 2.161403 0.000000 6.065822 5.790526 5.984122 6.722567 4.663603 3.419021 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6.725315 5.338270 6.738437 5.375450 7.273014 7.425513 7.449921 8.297876 2.889998 3.521589 4.766088 5.155134 4.873267 5.615041 2.234150 3.088145 1.095727 0.000000 4.976498 3.788340 4.368780 3.906373 3.519976 4.101366 4.320566 5.038112 5.388355 4.006223 5.981070 5.311753 6.137852 5.879265 6.831734 7.073271 3.463421 4.632788 5.838411 5.878178 6.205266 6.708292 2.576186 2.619326 1.430833 2.175538 0.000000 5.704163 4.311665 4.803010 4.233337 4.335916 5.037710 5.135573 6.073475 6.228122 4.631523 7.023482 6.357278 7.096744 6.604011 7.906848 8.020248 4.328333 5.393811 6.528141 6.572053 6.741937 7.464736 3.544563 3.717700 2.162295 2.435531 1.113102 0.000000 5.565509 4.027610 4.413391 4.447561 3.593152 3.705246 3.643675 4.595065 4.503024 3.393636 5.304419 5.069565 5.270580 4.904822 6.178355 6.123428 3.820054 5.120702 6.283782 6.183372 6.813863 7.086919 2.949411 2.498444 2.351551 3.301643 1.231363 2.033510 0.000000 2.530209 4.885995 5.879168 4.941122 3.901685 4.479314 5.561050 4.459057 6.445602 5.933432 5.524728 3.953168 6.436681 7.360124 5.876037 7.348123 2.583118 2.947356 4.424387 5.022888 4.965442 4.788029 1.528595 2.153089 2.491792 2.813126 3.684961 4.530914 4.128271 0.000000 2.201003 5.130890 6.190918 4.952602 4.342697 5.185832 6.316508 5.256975 7.313595 6.596679 6.422365 4.662905 7.366246 8.231142 6.776736 8.316002 2.909624 2.898523 4.303172 5.067332 4.620016 4.678515 2.192467 3.085824 2.755773 2.630224 4.107340 4.765921 4.799801 1.100870 0.000000 3.611402 5.656430 6.592946 5.741119 4.685311 5.111419 6.027816 5.095479 6.811139 6.364074 6.003528 4.710537 6.807081 7.648765 6.331686 7.645265 3.519189 4.032696 5.516836 6.076638 6.044618 5.878597 2.167758 2.459755 2.760664 3.134120 3.681274 4.469637 4.043970 1.100142 1.776707 0.000000 2.475642 5.268418 6.234265 5.437961 4.134872 4.495549 5.682009 4.137557 6.422082 6.233359 5.108126 3.448120 6.182544 7.406550 5.275420 7.034797 2.826125 2.949780 4.290251 4.911936 4.974934 4.411779 2.175678 2.520931 3.449114 3.835680 4.586598 5.514391 4.847050 1.100579 1.784585 1.781755 0.000000 0.6502858 0.4317370 0.3466737 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 1 0.7664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 -0.00022 0.00112 -0.00013 -0.00010 0.00128 0.00073 -0.00003 0.00000 -0.00004 -0.00000 -0.00003 -0.00000 0.00007 0.00000 0.00000 -0.00000 0.06337 0.00175 -0.00060 0.00007 0.00071 0.00016 -0.02905 0.00609 0.14414 -0.01081 -0.05119 -0.00017 0.11138 0.00688 -0.00020 -0.00018 0.00038 -0.97373 1.25646 -0.56011 -0.46904 1.43435 0.81928 -0.03331 0.00214 -0.04707 -0.01187 -0.03175 -0.01885 0.07849 0.02189 0.00630 -0.01287 71.23787 1.96991 -0.67630 0.33493 3.18196 0.71759 -32.65262 27.23443 162.04272 -48.34143 -57.55294 -0.77478 -67.51818 7.73912 -0.90200 -0.81258 1.70935 -0.34745 0.44833 -0.19986 -0.16737 0.51181 0.29234 -0.01188 0.00076 -0.01680 -0.00424 -0.01133 -0.00673 0.02801 0.00781 0.00225 -0.00459 25.41944 0.70291 -0.24132 0.11951 1.13540 0.25605 -11.65127 9.71792 57.82087 -17.24942 -20.53632 -0.27646 -24.09216 2.76151 -0.32186 -0.28995 0.60994 -0.32480 0.41911 -0.18683 -0.15646 0.47845 0.27328 -0.01111 0.00071 -0.01570 -0.00396 -0.01059 -0.00629 0.02618 0.00730 0.00210 -0.00429 23.76240 0.65709 -0.22559 0.11172 1.06139 0.23936 -10.89174 9.08443 54.05163 -16.12496 -19.19759 -0.25844 -22.52164 2.58149 -0.30087 -0.27105 0.57018 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 0.000656 0.005984 0.002010 0.003256 0.004648 0.001806 0.001207 0.001689 0.000493 0.000898 0.000627 0.001495 0.000517 0.000283 0.000429 0.000260 0.055313 0.004324 0.000901 0.001585 0.000299 0.000586 0.002321 0.002912 -0.038276 -0.012304 -0.008784 -0.001301 0.162482 -0.003081 -0.002748 -0.003563 0.000574 -0.004930 -0.005441 -0.001328 -0.000659 -0.002617 -0.000740 -0.000904 -0.000738 -0.000340 -0.000889 -0.000160 -0.000470 -0.000090 -0.000249 -0.000035 -0.000050 -0.035778 0.005015 -0.001157 -0.001050 -0.000911 -0.001123 0.000240 -0.003109 -0.049791 -0.022173 0.004882 0.007568 -0.259581 0.010786 0.005249 0.008000 0.002031 0.004273 -0.000543 -0.000682 -0.002597 -0.002031 -0.001065 -0.000303 -0.000951 -0.000153 -0.000009 -0.000467 -0.001025 -0.000427 -0.000034 -0.000395 -0.000210 -0.019536 -0.009340 0.000256 -0.000535 0.000613 0.000536 -0.002561 0.000197 0.088066 0.034477 0.003902 -0.006266 0.097099 -0.007705 -0.002501 -0.004436 -0.002604 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 -0.000082 -0.001973 -0.000988 -0.002744 -0.000463 0.001311 0.000470 0.001089 0.000572 0.000348 0.000746 0.001313 0.000300 0.000314 0.000553 0.000359 -0.005266 0.016664 -0.000294 -0.000601 -0.000603 0.000234 0.001909 0.004840 -0.371646 -0.036103 0.023865 0.010970 -0.520026 0.009990 0.003755 0.002266 0.003493 0.005727 0.004642 -0.001173 0.000035 -0.006673 -0.001083 -0.000568 -0.000411 -0.000626 -0.001368 -0.000200 0.000393 -0.000267 -0.000495 -0.000018 -0.000223 0.030365 0.000957 0.002046 0.001340 0.001680 0.001650 0.005404 -0.009689 0.431407 -0.025259 -0.030981 -0.000985 0.733703 0.002047 0.001713 -0.000262 -0.000503 0.002473 0.000147 0.000560 0.000258 0.002147 -0.000579 -0.000491 -0.000051 -0.000224 -0.000187 -0.000088 0.000114 -0.000232 -0.000223 -0.000015 -0.000153 -0.003471 -0.006649 -0.000737 -0.000223 -0.000853 0.000251 -0.006458 -0.002800 -0.423121 0.018291 0.059214 0.001782 -0.491761 0.003525 0.003820 -0.002793 -0.000448 0.3433 0.8531 -0.3929 0.746 -0.5019 -0.4378 0.5707 0.1427 0.8087 -0.0061 -0.0026 0.0088 -3.256 -1.414 4.67 -1.162 -0.505 1.666 -1.086 -0.472 1.558 1 H 1 0.2459 0.9404 -0.2347 -0.3932 0.3181 0.8627 0.886 -0.1199 0.448 -0.006 -0.0026 0.0086 -0.804 -0.349 1.154 -0.287 -0.125 0.412 -0.268 -0.117 0.385 2 C 13 0.133 0.9238 -0.3591 0.4182 0.2762 0.8653 0.8985 -0.2653 -0.3496 -0.0017 -0.0011 0.0028 -0.901 -0.571 1.472 -0.321 -0.204 0.525 -0.3 -0.19 0.491 3 H 1 -0.1583 -0.3312 0.9302 0.4302 0.8248 0.3669 0.8887 -0.4583 -0.012 -0.0027 -0.002 0.0047 -1.438 -1.054 2.492 -0.513 -0.376 0.889 -0.48 -0.352 0.831 4 H 1 0.4581 -0.3666 0.8098 0.3023 0.9209 0.246 0.8359 -0.1321 -0.5327 -0.0068 -0.0022 0.009 -0.91 -0.295 1.204 -0.325 -0.105 0.43 -0.303 -0.098 0.402 5 C 13 0.0765 0.5129 0.855 -0.4803 0.7705 -0.4192 0.8738 0.3786 -0.3053 -0.0015 -0.0012 0.0028 -0.203 -0.167 0.369 -0.072 -0.059 0.132 -0.068 -0.056 0.123 6 C 13 -0.0678 0.8903 0.4503 0.4147 -0.3853 0.8243 0.9074 0.2426 -0.3431 -0.0012 -4.0E-4 0.0015 -0.159 -0.048 0.208 -0.057 -0.017 0.074 -0.053 -0.016 0.069 7 C 13 -0.3706 0.8191 -0.438 -0.0486 0.4538 0.8898 0.9275 0.351 -0.1284 -0.0012 -0.001 0.0022 -0.161 -0.128 0.29 -0.058 -0.046 0.103 -0.054 -0.043 0.097 8 C 13 -0.5637 0.7407 -0.3656 0.2003 0.552 0.8094 0.8013 0.383 -0.4595 -7.0E-4 -5.0E-4 0.0011 -0.089 -0.062 0.151 -0.032 -0.022 0.054 -0.03 -0.021 0.05 9 C 13 0.5559 -0.5168 0.6511 0.2094 0.845 0.492 0.8045 0.1371 -0.578 -0.001 -9.0E-4 0.0019 -0.549 -0.486 1.035 -0.196 -0.174 0.369 -0.183 -0.162 0.345 10 H 1 -0.5276 0.8196 -0.2236 -0.002 0.262 0.9651 0.8495 0.5096 -0.1366 -6.0E-4 -5.0E-4 0.0011 -0.083 -0.066 0.149 -0.029 -0.024 0.053 -0.028 -0.022 0.05 11 C 13 -0.4277 0.7003 0.5715 0.1658 -0.5608 0.8112 0.8886 0.4417 0.1238 -0.0012 -0.001 0.0022 -0.629 -0.546 1.175 -0.224 -0.195 0.419 -0.21 -0.182 0.392 12 H 1 0.1227 0.3765 0.9183 -0.4682 0.8378 -0.2809 0.8751 0.3954 -0.279 -6.0E-4 -2.0E-4 7.0E-4 -0.075 -0.024 0.099 -0.027 -0.009 0.035 -0.025 -0.008 0.033 13 C 13 0.6376 -0.5741 0.5137 0.1377 0.741 0.6573 0.758 0.3483 -0.5515 -4.0E-4 -4.0E-4 8.0E-4 -0.213 -0.207 0.42 -0.076 -0.074 0.15 -0.071 -0.069 0.14 14 H 1 -0.5309 0.8079 0.2556 0.1574 -0.2024 0.9666 0.8327 0.5534 -0.0197 -4.0E-4 -4.0E-4 8.0E-4 -0.215 -0.21 0.425 -0.077 -0.075 0.152 -0.072 -0.07 0.142 15 H 1 0.0833 0.4274 0.9002 -0.6072 0.7381 -0.2942 0.7902 0.5221 -0.321 -3.0E-4 -3.0E-4 6.0E-4 -0.162 -0.152 0.314 -0.058 -0.054 0.112 -0.054 -0.051 0.105 16 H 1 -0.0244 0.97 0.2419 -0.339 -0.2357 0.9108 0.9405 -0.0598 0.3345 -0.0365 -0.0299 0.0664 -4.899 -4.017 8.917 -1.748 -1.434 3.182 -1.634 -1.34 2.974 17 C 13 -0.5051 0.5902 0.6297 0.5335 -0.36 0.7654 0.6784 0.7225 -0.1331 -0.0163 -0.0055 0.0219 -2.193 -0.744 2.937 -0.782 -0.266 1.048 -0.731 -0.248 0.98 18 C 13 -0.4483 0.5924 0.6694 0.5043 0.7859 -0.3578 0.7381 -0.1771 0.6511 -0.0018 -0.001 0.0028 -0.237 -0.135 0.373 -0.085 -0.048 0.133 -0.079 -0.045 0.124 19 C 13 0.4338 0.6534 -0.6204 -0.1635 0.7342 0.6589 0.8861 -0.1844 0.4253 -0.0012 -0.0011 0.0024 -0.66 -0.595 1.256 -0.236 -0.212 0.448 -0.22 -0.199 0.419 20 H 1 -0.3902 0.6751 0.6261 0.6658 0.6766 -0.3146 0.636 -0.2942 0.7134 -0.0014 -0.0011 0.0025 -0.723 -0.591 1.314 -0.258 -0.211 0.469 -0.241 -0.197 0.438 21 H 1 0.0633 0.9765 -0.2058 0.7029 -0.19 -0.6855 0.7085 0.1012 0.6984 -0.0012 -0.0011 0.0022 -0.619 -0.579 1.198 -0.221 -0.207 0.428 -0.207 -0.193 0.4 22 H 1 -0.4034 0.5352 0.7422 0.7045 0.6993 -0.1214 0.584 -0.4739 0.6591 -0.0102 0.0033 0.0069 -1.363 0.441 0.922 -0.486 0.157 0.329 -0.455 0.147 0.308 23 C 13 0.6862 -0.2628 0.6783 -0.0569 0.9102 0.4101 0.7252 0.32 -0.6096 -0.0085 -0.0047 0.0132 -4.546 -2.493 7.039 -1.622 -0.89 2.512 -1.516 -0.832 2.348 24 H 1 0.7498 0.6553 -0.0916 -0.3662 0.5263 0.7674 0.5511 -0.5418 0.6346 -0.4158 -0.4081 0.8239 -55.801 -54.758 110.558 -19.911 -19.539 39.45 -18.613 -18.265 36.878 25 C 13 0.669 0.7423 0.0376 0.5697 -0.5446 0.6155 -0.4774 0.3904 0.7872 -0.0538 -0.0051 0.0589 -28.696 -2.711 31.408 -10.24 -0.968 11.207 -9.572 -0.904 10.477 26 H 1 0.4955 -0.5993 0.6287 0.8649 0.4077 -0.2929 -0.0807 0.6889 0.7204 -0.077 0.013 0.064 -10.328 1.739 8.589 -3.685 0.621 3.065 -3.445 0.58 2.865 27 C 13 0.7202 -0.5071 0.4734 -0.4152 0.2316 0.8797 0.5558 0.8302 0.0438 -0.0097 -0.0053 0.015 -5.161 -2.845 8.006 -1.842 -1.015 2.857 -1.722 -0.949 2.671 28 H 1 0.6477 0.7464 -0.1529 -0.3966 0.5016 0.7688 0.6506 -0.4373 0.6209 -0.6101 -0.6022 1.2123 44.144 43.574 -87.718 15.752 15.548 -31.3 14.725 14.535 -29.259 29 O 17 -0.6157 0.1784 0.7675 0.641 -0.4531 0.6195 0.4583 0.8734 0.1646 -0.0085 -0.0082 0.0167 -1.144 -1.096 2.24 -0.408 -0.391 0.799 -0.382 -0.365 0.747 30 C 13 0.8337 -0.1108 -0.541 0.4284 -0.4884 0.7602 0.3484 0.8656 0.3597 -0.0044 -0.004 0.0083 -2.325 -2.129 4.454 -0.83 -0.76 1.589 -0.776 -0.71 1.486 31 H 1 -0.1892 0.2364 0.9531 0.9657 -0.1309 0.2241 0.1778 0.9628 -0.2035 -0.0051 -0.0039 0.009 -2.709 -2.098 4.806 -0.967 -0.748 1.715 -0.904 -0.7 1.603 32 H 1 1.24642207e-01 -1.12406415e+00 -1.24537896e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 6 1 1 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 1 1 1 6 1 6 1 6 1 8 6 1 1 1 -0.002489137 0.000518076 0.000142818 -0.001395016 0.028971825 0.006769706 0.002804959 -0.000833827 -0.005284064 -0.003714482 -0.003885122 0.001930942 0.026925639 -0.035824728 -0.019761901 0.002208026 0.003020254 0.004944110 0.001557405 0.001362171 -0.003726163 0.000005477 0.000008612 -0.003393431 0.000189042 0.000847669 0.000047104 -0.000871588 -0.001076763 -0.001161796 -0.001249317 -0.003196909 0.000986559 -0.000002022 -0.000078359 0.000370665 -0.000055179 0.001152405 -0.001033970 0.000092399 -0.000012316 0.000124640 -0.000094258 -0.000007388 -0.000195649 0.000013811 -0.000089462 -0.000305473 -0.043176773 0.011195474 -0.012581477 0.022936245 -0.014247138 0.028493313 0.005809456 -0.002434614 0.013418559 -0.000886299 0.000803297 0.001868551 -0.000307321 0.001055247 0.000132484 -0.000058501 0.000843823 0.001126676 0.001436393 -0.001600556 0.005887001 0.002505664 -0.004510523 -0.020815253 -0.011391425 -0.009921895 -0.006910889 -0.002149599 0.000730364 0.004424062 0.004841227 0.012340683 0.006222412 -0.002443497 -0.002519681 0.002392827 0.001811529 -0.003417630 -0.004516210 0.002679516 0.005245283 0.009201158 -0.000095008 0.000678928 -0.000796797 -0.013094624 0.010147809 -0.008418792 0.007657256 0.004734989 0.000418278 0.043176773 0.009524384 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7657 0.7656 0.7656 0.7658 0.7661 0.7666 0.7661 0.7666 0.7662 0.7667 0.7666 0.7669 0.7668 0.7667 0.7668 0.7666 0.7667 0.7666 0.7667 0.7666 0.7666 0.7666 0.7666 0.7666 0.7666 0.7666 0.7666 0.7666 open 1 1 1 -656.304969685081 -656.304978677572 -0.000008992491 -656.304979094242 -0.000000416670 -656.304979147877 -0.000000053634 -656.304979159270 -0.000000011393 -656.304979160297 -0.000000001027 -656.304979160814 -0.000000000517 -656.304979161026 -0.000000000212 -656.304979161222 -0.000000000196 -656.304979161306 -0.000000000084 -656.304979161311 -0.000000000005 -656.304979161303 0.000000000008 -656.304979161 12 0.7666 6.488747932717e+02 -3.620836832255e+03 1.265866881721e+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. 0.7666 (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 H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 -0.00004 -0.00000 0.00010 0.00028 0.00010 -0.00104 0.00064 0.00050 -0.00018 0.00001 -0.00012 -0.00001 0.00022 0.00001 0.00001 -0.00002 0.04566 0.00352 0.00121 0.00003 0.00084 0.00017 -0.02686 0.00083 0.14300 -0.01079 -0.05258 -0.00032 0.11363 0.02834 -0.00027 -0.00021 0.00198 -0.16243 -0.00244 0.44408 1.23684 0.11252 -1.17121 0.72432 0.56382 -0.20666 0.03275 -0.13458 -0.06464 0.24760 0.03755 0.03327 -0.08531 51.33433 3.95711 1.36115 0.12701 3.76098 0.75805 -30.20025 3.68948 160.75595 -48.22667 -59.11235 -1.41380 -68.88217 31.86115 -1.20679 -0.91864 8.85110 -0.05796 -0.00087 0.15846 0.44133 0.04015 -0.41792 0.25846 0.20118 -0.07374 0.01169 -0.04802 -0.02306 0.08835 0.01340 0.01187 -0.03044 18.31737 1.41200 0.48569 0.04532 1.34201 0.27049 -10.77620 1.31650 57.36172 -17.20847 -21.09276 -0.50448 -24.57887 11.36885 -0.43061 -0.32779 3.15829 -0.05418 -0.00082 0.14813 0.41256 0.03753 -0.39067 0.24161 0.18807 -0.06893 0.01092 -0.04489 -0.02156 0.08259 0.01253 0.01110 -0.02846 17.12329 1.31995 0.45403 0.04237 1.25453 0.25286 -10.07372 1.23068 53.62241 -16.08668 -19.71776 -0.47159 -22.97662 10.62774 -0.40254 -0.30643 2.95241 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 -0.000646 0.003152 0.001812 0.001366 0.009761 0.003753 0.004474 0.002080 0.000964 0.002942 0.000553 0.001385 0.001661 0.000850 0.000511 0.000505 0.033179 -0.006676 0.000084 0.001434 -0.000015 0.000380 0.002892 0.000556 0.289677 0.002110 -0.034627 -0.005533 0.478070 -0.017366 -0.004687 -0.003519 -0.001164 -0.002576 0.000815 -0.000247 0.001256 -0.008754 -0.002394 -0.002432 -0.000643 -0.000712 -0.001875 -0.000132 -0.000477 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AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.6264,1.3168,-3.2564;-3.0748,3.61,-.0622;-3.7315,4.0694,.6825;-2.4852,4.281,-.6931;-2.9981,2.2799,-.2147;-3.7667,1.3367,.6474;-4.0351,1.6278,1.9938;-4.2417,.127,.1184;-4.7765,.7475,2.7791;-3.6404,2.5449,2.4368;-4.9848,-.7538,.9035;-4.0329,-.1212,-.9254;-5.2573,-.4457,2.2365;-4.9713,.99,3.8267;-5.3526,-1.687,.4701;-5.8354,-1.1372,2.8541;-2.1044,1.6742,-1.251;-2.3434,1.7761,-2.5676;-3.5147,2.4379,-3.224;-4.2745,2.7707,-2.5037;-3.189,3.317,-3.8053;-3.989,1.749,-3.9418;-.8869,.9465,-.6719;-1.2477,.3403,.175;.0325,1.9852,-.1135;.5934,2.6139,-.814;.1847,2.2299,1.288;.8796,3.0545,1.5642;-.3957,1.5887,2.1645;-.1501,.0333,-1.6517;.3039,.5991,-2.4798;.6576,-.5034,-1.1321;-.8376,-.7127,-2.0784; Gaussian 16 GINC-NODO02 FUNES coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.6264,1.3168,-3.2564;-3.0748,3.61,-.0622;-3.7315,4.0694,.6825;-2.4852,4.281,-.6931;-2.9981,2.2799,-.2147;-3.7667,1.3367,.6474;-4.0351,1.6278,1.9938;-4.2417,.127,.1184;-4.7765,.7475,2.7791;-3.6404,2.5449,2.4368;-4.9848,-.7538,.9035;-4.0329,-.1212,-.9254;-5.2573,-.4457,2.2365;-4.9713,.99,3.8267;-5.3526,-1.687,.4701;-5.8354,-1.1372,2.8541;-2.1044,1.6742,-1.251;-2.3434,1.7761,-2.5676;-3.5147,2.4379,-3.224;-4.2745,2.7707,-2.5037;-3.189,3.317,-3.8053;-3.989,1.749,-3.9418;-.8869,.9465,-.6719;-1.2477,.3403,.175;.0325,1.9852,-.1135;.5934,2.6139,-.814;.1847,2.2299,1.288;.8796,3.0545,1.5642;-.3957,1.5887,2.1645;-.1501,.0333,-1.6517;.3039,.5991,-2.4798;.6576,-.5034,-1.1321;-.8376,-.7127,-2.0784; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_iso_ts1_relax.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 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 23 23 23 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0952 1.094 1.0936 1.341 1.4911 1.4965 1.4034 1.4031 1.3933 1.0923 1.3944 1.0931 1.3961 1.0928 1.395 1.0927 1.0926 1.342 1.5321 1.497 1.0985 1.1031 1.1021 1.1023 1.4953 1.5286 1.0957 1.4308 1.1131 1.2314 1.1009 1.1001 1.1006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 17 17 17 24 24 25 23 23 26 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 17 17 24 24 30 30 17 17 17 24 24 24 25 25 25 23 23 26 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 29 -2.0278 179.2811 178.7052 0.014 -33.3021 146.6272 145.4395 -34.6312 -69.4498 109.7728 111.7925 -68.9849 178.7755 -2.5255 -1.155 177.544 -178.7144 0.7176 1.217 -179.351 0.4081 179.7378 -178.2908 1.0389 -0.5311 179.4926 -179.9613 0.0624 0.3037 179.7682 -179.0233 0.4411 -0.2429 -179.7072 179.7334 0.2691 178.9381 -2.2758 -0.212 178.5741 44.5666 -70.2952 165.5217 -136.2144 108.9238 -15.2593 172.5139 -66.4386 50.9413 -6.3034 114.7441 -127.876 -72.7064 105.175 172.6238 -9.4949 53.9563 -128.1623 64.66 -175.6703 -56.2631 -175.3834 -55.7137 63.6935 -57.6456 62.0241 -178.5687 -178.1683 2.0403 -0.2857 179.9229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00129 0.00227 0.00346 0.00466 0.00686 0.00965 0.01257 0.01363 0.01716 0.01760 0.01837 0.01930 0.02099 0.02375 0.02495 0.02521 0.02657 0.02766 0.02805 0.03002 0.03088 0.03222 0.04053 0.04091 0.04403 0.04476 0.04542 0.05409 0.05607 0.06157 0.07184 0.10197 0.10734 0.10912 0.11353 0.11491 0.11724 0.11943 0.12073 0.12111 0.12373 0.12450 0.12646 0.13876 0.14058 0.14099 0.14793 0.15893 0.16681 0.17261 0.18151 0.18414 0.18849 0.19262 0.19767 0.19932 0.23244 0.23599 0.25704 0.26772 0.29988 0.30515 0.31555 0.32013 0.32987 0.33627 0.33841 0.33992 0.34369 0.34484 0.34535 0.34656 0.34731 0.35399 0.35730 0.35989 0.36243 0.36297 0.36338 0.36459 0.36517 0.36545 0.36652 0.36971 0.37997 0.42994 0.43920 0.48754 0.48960 0.52432 0.63254 0.64282 0.77613 Angle between quadratic step and forces= 68.94 degrees. 1 2 0.00037111 0.00000006 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.06968 2.06736 2.06660 2.53413 2.81778 2.82793 2.65209 2.65156 2.63301 2.06417 2.63503 2.06557 2.63827 2.06505 2.63619 2.06497 2.06480 2.53599 2.89527 2.82883 2.07594 2.08449 2.08271 2.08296 2.82567 2.88863 2.07062 2.70388 2.10346 2.32694 2.08034 2.07897 2.07979 2.04725 2.12735 2.10852 2.13194 2.11106 2.03998 2.12007 2.09658 2.06654 2.10773 2.08754 2.08769 2.10918 2.08419 2.08978 2.09917 2.08853 2.09543 2.09740 2.08929 2.09650 2.08616 2.09831 2.09868 2.14401 1.98786 2.15123 2.05849 2.00631 2.21821 1.96873 1.93088 1.92402 1.88432 1.89528 1.85661 1.86657 1.87530 2.00925 1.87159 1.89837 1.93693 2.06522 2.15320 2.06419 2.02210 2.16277 2.09831 1.95401 1.92047 1.93093 1.87886 1.89049 1.88702 -0.03539 3.12904 3.11899 0.00024 -0.58123 2.55913 2.53840 -0.60443 -1.21213 1.91590 1.95115 -1.20401 3.12022 -0.04408 -0.02016 3.09873 -3.11916 0.01252 0.02124 -3.13026 0.00712 3.13702 -3.11176 0.01813 -0.00927 3.13274 -3.14092 0.00109 0.00530 3.13755 -3.12455 0.00770 -0.00424 -3.13648 3.13694 0.00470 3.12306 -0.03972 -0.00370 3.11671 0.77783 -1.22688 2.88890 -2.37739 1.90108 -0.26633 3.01093 -1.15957 0.88909 -0.11001 2.00266 -2.23186 -1.26897 1.83565 3.01285 -0.16572 0.94172 -2.23685 1.12853 -3.06603 -0.98198 -3.06102 -0.97239 1.11166 -1.00611 1.08252 -3.11661 -3.10962 0.03561 -0.00499 3.14025 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 -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 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00004 0.00004 -0.00005 -0.00005 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00013 0.00022 0.00012 0.00021 -0.00005 -0.00008 -0.00004 -0.00007 0.00008 0.00008 -0.00001 -0.00002 -0.00007 -0.00007 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00004 0.00004 -0.00038 -0.00035 -0.00039 -0.00040 -0.00038 -0.00042 0.00025 0.00026 0.00026 0.00025 0.00026 0.00026 0.00026 0.00023 0.00024 0.00021 0.00033 0.00030 0.00010 0.00012 0.00011 0.00013 0.00014 0.00014 0.00003 0.00005 0.00004 -0.00013 -0.00013 -0.00017 -0.00016 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 -0.00004 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 -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 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00004 0.00004 -0.00005 -0.00005 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00013 0.00022 0.00012 0.00021 -0.00005 -0.00008 -0.00004 -0.00007 0.00008 0.00008 -0.00001 -0.00002 -0.00007 -0.00007 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00004 0.00004 -0.00038 -0.00035 -0.00039 -0.00040 -0.00038 -0.00042 0.00025 0.00026 0.00026 0.00025 0.00026 0.00026 0.00026 0.00023 0.00024 0.00021 0.00033 0.00030 0.00010 0.00012 0.00011 0.00013 0.00014 0.00014 0.00003 0.00005 0.00004 -0.00013 -0.00013 -0.00017 -0.00016 2.06968 2.06735 2.06660 2.53413 2.81778 2.82794 2.65209 2.65157 2.63301 2.06417 2.63503 2.06557 2.63827 2.06505 2.63618 2.06497 2.06479 2.53599 2.89524 2.82882 2.07594 2.08449 2.08271 2.08295 2.82565 2.88866 2.07062 2.70387 2.10346 2.32694 2.08034 2.07896 2.07980 2.04725 2.12737 2.10850 2.13198 2.11104 2.03996 2.12008 2.09657 2.06653 2.10773 2.08755 2.08768 2.10918 2.08418 2.08978 2.09917 2.08853 2.09543 2.09740 2.08928 2.09650 2.08615 2.09831 2.09868 2.14402 1.98781 2.15128 2.05850 2.00631 2.21821 1.96872 1.93087 1.92401 1.88434 1.89528 1.85661 1.86659 1.87534 2.00929 1.87154 1.89832 1.93691 2.06523 2.15317 2.06421 2.02211 2.16276 2.09832 1.95403 1.92048 1.93090 1.87886 1.89049 1.88703 -0.03540 3.12904 3.11900 0.00026 -0.58111 2.55935 2.53851 -0.60422 -1.21218 1.91582 1.95110 -1.20408 3.12030 -0.04400 -0.02017 3.09871 -3.11923 0.01246 0.02126 -3.13024 0.00713 3.13702 -3.11175 0.01814 -0.00928 3.13274 -3.14094 0.00108 0.00531 3.13754 -3.12454 0.00769 -0.00424 -3.13647 3.13692 0.00469 3.12307 -0.03971 -0.00366 3.11674 0.77746 -1.22723 2.88850 -2.37779 1.90070 -0.26674 3.01119 -1.15931 0.88935 -0.10977 2.00292 -2.23160 -1.26870 1.83588 3.01309 -0.16551 0.94205 -2.23655 1.12863 -3.06591 -0.98186 -3.06089 -0.97224 1.11180 -1.00607 1.08257 -3.11657 -3.10976 0.03549 -0.00515 3.14009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001406 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.760183e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 23 23 23 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0952 1.094 1.0936 1.341 1.4911 1.4965 1.4034 1.4031 1.3933 1.0923 1.3944 1.0931 1.3961 1.0928 1.395 1.0927 1.0926 1.342 1.5321 1.497 1.0985 1.1031 1.1021 1.1023 1.4953 1.5286 1.0957 1.4308 1.1131 1.2314 1.1009 1.1001 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 17 17 17 24 24 25 23 23 26 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 23 23 17 19 19 20 21 22 21 22 22 24 25 30 25 30 30 26 27 27 28 29 29 31 32 33 32 33 33 117.2987 121.8881 120.8094 122.1513 120.9546 116.882 121.4709 120.125 118.404 120.7639 119.6073 119.6161 120.847 119.4151 119.7355 120.2734 119.664 120.0593 120.1723 119.7073 120.1204 119.528 120.2244 120.2454 122.8426 113.896 123.2566 117.9428 114.9534 127.0938 112.8 110.6312 110.2384 107.9638 108.5913 106.3757 106.9464 107.4469 115.1216 107.2344 108.7685 110.9778 118.3286 123.3695 118.2691 115.8578 123.9177 120.2242 111.9565 110.0349 110.6339 107.6509 108.3173 108.1182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 17 17 24 24 30 30 17 17 17 24 24 24 25 25 25 23 23 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 -2.0278 179.2811 178.7052 0.014 -33.3021 146.6272 145.4395 -34.6312 -69.4498 109.7728 111.7925 -68.9849 178.7755 -2.5255 -1.155 177.544 -178.7144 0.7176 1.217 -179.351 0.4081 179.7378 -178.2908 1.0389 -0.5311 179.4926 -179.9613 0.0624 0.3037 179.7682 -179.0233 0.4411 -0.2429 -179.7072 179.7334 0.2691 178.9381 -2.2758 -0.212 178.5741 44.5666 -70.2952 165.5217 -136.2144 108.9238 -15.2593 172.5139 -66.4386 50.9413 -6.3034 114.7441 -127.876 -72.7064 105.175 172.6238 -9.4949 53.9563 -128.1623 64.66 -175.6703 -56.2631 -175.3834 -55.7137 63.6935 -57.6456 62.0241 -178.5687 -178.1683 2.0403 -0.2857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0256110966 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 4.190419 0.000000 5.246242 1.093997 0.000000 4.011850 1.093599 1.868206 0.000000 3.472923 1.341004 2.131924 2.120497 0.000000 4.452020 2.479892 2.733122 3.479644 1.491105 0.000000 5.784725 3.013057 2.788069 4.081843 2.525472 1.403427 0.000000 4.432207 3.677679 4.015082 4.582535 2.508457 1.403147 2.410785 0.000000 6.831884 4.377566 4.064903 5.458265 3.804468 2.431335 1.393329 2.783928 0.000000 6.162506 2.774734 2.325931 3.760944 2.740961 2.162752 1.092312 3.403277 2.153779 0.000000 5.733273 4.860354 4.988258 5.843486 3.794786 2.433021 2.786080 1.394397 2.411413 3.878057 0.000000 3.645888 3.947793 4.498618 4.672182 2.709495 2.161041 3.403024 1.093052 3.876972 4.308859 2.156629 0.000000 6.816256 5.147410 5.012904 6.213610 4.305932 2.815014 2.419047 2.417792 1.396112 3.405576 1.395010 3.406167 0.000000 7.839952 5.058105 4.572303 6.118819 4.678660 3.417505 2.154678 3.876627 1.092778 2.474023 3.403800 4.969666 2.161403 0.000000 6.065822 5.790526 5.984122 6.722567 4.663603 3.419021 3.878797 2.156065 3.404390 4.970744 1.092735 2.478073 2.161028 4.310248 0.000000 7.815101 6.217862 6.020923 7.291367 5.398560 3.907657 3.409728 3.409142 2.163050 4.306976 2.162282 4.308818 1.092643 2.493514 2.493738 0.000000 2.092342 2.470254 3.481756 2.692925 1.496479 2.545726 3.776025 2.972688 4.923485 4.088626 4.339728 2.654903 5.157230 5.871092 4.981033 6.219005 0.000000 1.095225 3.189841 4.212949 3.131858 2.493725 3.543263 4.867249 3.679346 5.963678 5.226547 5.042382 3.025073 6.042051 6.957761 5.502393 7.076464 1.341988 0.000000 2.196301 3.400652 4.239043 3.295855 3.057465 4.032821 5.305899 4.128017 6.362964 5.663181 5.420729 3.478702 6.416297 7.343729 5.834348 7.423660 2.542641 1.496954 0.000000 3.113276 2.846857 3.483287 2.959910 2.666384 3.499002 4.646569 3.723599 5.679195 4.986077 4.953278 3.303374 5.812058 6.612850 5.465963 6.812774 2.735045 2.173055 1.098538 0.000000 2.596878 3.756331 4.582680 3.333301 3.742308 4.907292 6.099103 5.165234 7.244137 6.305840 6.478333 4.563699 7.412088 8.175510 6.928249 8.437497 3.224845 2.149710 1.103064 1.780727 0.000000 2.497625 4.398900 5.180212 4.384811 3.892978 4.613021 5.937015 4.379529 6.840635 6.437476 5.543721 3.549453 6.678103 7.867065 5.755984 7.610816 3.285952 2.144058 1.102121 1.787023 1.765480 0.000000 2.713584 3.500442 4.436090 3.697880 2.538566 3.191590 4.181134 3.542747 5.203736 4.449820 4.708056 3.331936 5.431190 6.076338 5.308728 6.423613 1.532112 2.530486 3.955151 4.261310 4.553817 4.578115 0.000000 3.587703 3.753050 4.509195 4.220697 2.641538 2.749796 3.568666 3.002141 4.404524 3.962412 3.961523 3.030088 4.576521 5.255649 4.587780 5.514325 2.132326 3.283920 4.592711 4.716299 5.335961 5.142710 1.102256 0.000000 3.616153 3.506818 4.375486 3.456235 3.046523 3.928473 4.594972 4.666353 5.746784 4.506339 5.805921 4.650076 6.277979 6.446141 6.544047 7.279262 2.440691 3.422154 4.739515 4.987956 5.077531 5.557299 1.495278 2.104157 0.000000 3.546159 3.874645 4.802320 3.503077 3.656396 4.772497 5.502654 5.516483 6.725315 5.338270 6.738437 5.375450 7.273014 7.425513 7.449921 8.297876 2.889998 3.521589 4.766088 5.155134 4.873267 5.615041 2.234150 3.088145 1.095727 0.000000 4.976498 3.788340 4.368780 3.906373 3.519976 4.101366 4.320566 5.038112 5.388355 4.006223 5.981070 5.311753 6.137852 5.879265 6.831734 7.073271 3.463421 4.632788 5.838411 5.878178 6.205266 6.708292 2.576186 2.619326 1.430833 2.175538 0.000000 5.704163 4.311665 4.803010 4.233337 4.335916 5.037710 5.135573 6.073475 6.228122 4.631523 7.023482 6.357278 7.096744 6.604011 7.906848 8.020248 4.328333 5.393811 6.528141 6.572053 6.741937 7.464736 3.544563 3.717700 2.162295 2.435531 1.113102 0.000000 5.565509 4.027610 4.413391 4.447561 3.593152 3.705246 3.643675 4.595065 4.503024 3.393636 5.304419 5.069565 5.270580 4.904822 6.178355 6.123428 3.820054 5.120702 6.283782 6.183372 6.813863 7.086919 2.949411 2.498444 2.351551 3.301643 1.231363 2.033510 0.000000 2.530209 4.885995 5.879168 4.941122 3.901685 4.479314 5.561050 4.459057 6.445602 5.933432 5.524728 3.953168 6.436681 7.360124 5.876037 7.348123 2.583118 2.947356 4.424387 5.022888 4.965442 4.788029 1.528595 2.153089 2.491792 2.813126 3.684961 4.530914 4.128271 0.000000 2.201003 5.130890 6.190918 4.952602 4.342697 5.185832 6.316508 5.256975 7.313595 6.596679 6.422365 4.662905 7.366246 8.231142 6.776736 8.316002 2.909624 2.898523 4.303172 5.067332 4.620016 4.678515 2.192467 3.085824 2.755773 2.630224 4.107340 4.765921 4.799801 1.100870 0.000000 3.611402 5.656430 6.592946 5.741119 4.685311 5.111419 6.027816 5.095479 6.811139 6.364074 6.003528 4.710537 6.807081 7.648765 6.331686 7.645265 3.519189 4.032696 5.516836 6.076638 6.044618 5.878597 2.167758 2.459755 2.760664 3.134120 3.681274 4.469637 4.043970 1.100142 1.776707 0.000000 2.475642 5.268418 6.234265 5.437961 4.134872 4.495549 5.682009 4.137557 6.422082 6.233359 5.108126 3.448120 6.182544 7.406550 5.275420 7.034797 2.826125 2.949780 4.290251 4.911936 4.974934 4.411779 2.175678 2.520931 3.449114 3.835680 4.586598 5.514391 4.847050 1.100579 1.784585 1.781755 0.000000 0.6502858 0.4317370 0.3466737 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= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.304979161311 -656.304979161 1 0.7666 6.488747930791e+02 -3.620836831130e+03 1.265866880788e+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. 0.7666 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. 9954 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4621335566. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47895 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 1.86D+02 3.71D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 1.49D+01 5.48D-01. 99 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 4.71D-01 1.28D-01. 99 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 8.41D-03 1.62D-02. 99 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 8.69D-05 7.90D-04. 99 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 8.58D-07 6.62D-05. 99 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 8.43D-09 6.76D-06. 53 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 6.52D-11 4.86D-07. 4 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 5.85D-13 9.36D-08. 3 vectors produced by pass 9 Test12= 2.89D-14 1.00D-09 XBig12= 6.61D-15 1.24D-08. 1 vectors produced by pass 10 Test12= 2.89D-14 1.00D-09 XBig12= 8.28D-17 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.19D-15 Solved reduced A of dimension 754 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.66 Bohr**3. 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6437 32.2511 50.9686 57.7281 87.1266 129.4729 142.9562 172.6740 193.1835 210.2684 212.4338 232.2798 282.5867 295.0136 321.9690 345.2337 398.1601 424.9580 451.5380 464.0945 486.6819 584.8643 625.1834 635.9792 679.7587 706.6329 708.5152 727.9763 754.5654 769.5185 818.6068 842.2157 865.3220 880.2263 908.6410 951.6746 967.8968 974.6769 989.7272 1008.2609 1017.2982 1024.4688 1045.3099 1058.7960 1059.1458 1068.0847 1100.6484 1105.3642 1121.9404 1126.5710 1163.8917 1179.3682 1191.5337 1194.0302 1266.2314 1289.6500 1326.5409 1342.6948 1364.7022 1379.8844 1393.9094 1403.9623 1411.9680 1424.3973 1444.2799 1448.8473 1456.9509 1460.1920 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Gaussian 16 8-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.6264,1.3168,-3.2564;-3.0748,3.61,-.0622;-3.7315,4.0694,.6825;-2.4852,4.281,-.6931;-2.9981,2.2799,-.2147;-3.7667,1.3367,.6474;-4.0351,1.6278,1.9938;-4.2417,.127,.1184;-4.7765,.7475,2.7791;-3.6404,2.5449,2.4368;-4.9848,-.7538,.9035;-4.0329,-.1212,-.9254;-5.2573,-.4457,2.2365;-4.9713,.99,3.8267;-5.3526,-1.687,.4701;-5.8354,-1.1372,2.8541;-2.1044,1.6742,-1.251;-2.3434,1.7761,-2.5676;-3.5147,2.4379,-3.224;-4.2745,2.7707,-2.5037;-3.189,3.317,-3.8053;-3.989,1.749,-3.9418;-.8869,.9465,-.6719;-1.2477,.3403,.175;.0325,1.9852,-.1135;.5934,2.6139,-.814;.1847,2.2299,1.288;.8796,3.0545,1.5642;-.3957,1.5887,2.1645;-.1501,.0333,-1.6517;.3039,.5991,-2.4798;.6576,-.5034,-1.1321;-.8376,-.7127,-2.0784; chk=alk_rad_iso_ts1_relax.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_iso_ts1_relax.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1049.8194979127 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 -0.0256110966 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 4.190419 0.000000 5.246242 1.093997 0.000000 4.011850 1.093599 1.868206 0.000000 3.472923 1.341004 2.131924 2.120497 0.000000 4.452020 2.479892 2.733122 3.479644 1.491105 0.000000 5.784725 3.013057 2.788069 4.081843 2.525472 1.403427 0.000000 4.432207 3.677679 4.015082 4.582535 2.508457 1.403147 2.410785 0.000000 6.831884 4.377566 4.064903 5.458265 3.804468 2.431335 1.393329 2.783928 0.000000 6.162506 2.774734 2.325931 3.760944 2.740961 2.162752 1.092312 3.403277 2.153779 0.000000 5.733273 4.860354 4.988258 5.843486 3.794786 2.433021 2.786080 1.394397 2.411413 3.878057 0.000000 3.645888 3.947793 4.498618 4.672182 2.709495 2.161041 3.403024 1.093052 3.876972 4.308859 2.156629 0.000000 6.816256 5.147410 5.012904 6.213610 4.305932 2.815014 2.419047 2.417792 1.396112 3.405576 1.395010 3.406167 0.000000 7.839952 5.058105 4.572303 6.118819 4.678660 3.417505 2.154678 3.876627 1.092778 2.474023 3.403800 4.969666 2.161403 0.000000 6.065822 5.790526 5.984122 6.722567 4.663603 3.419021 3.878797 2.156065 3.404390 4.970744 1.092735 2.478073 2.161028 4.310248 0.000000 7.815101 6.217862 6.020923 7.291367 5.398560 3.907657 3.409728 3.409142 2.163050 4.306976 2.162282 4.308818 1.092643 2.493514 2.493738 0.000000 2.092342 2.470254 3.481756 2.692925 1.496479 2.545726 3.776025 2.972688 4.923485 4.088626 4.339728 2.654903 5.157230 5.871092 4.981033 6.219005 0.000000 1.095225 3.189841 4.212949 3.131858 2.493725 3.543263 4.867249 3.679346 5.963678 5.226547 5.042382 3.025073 6.042051 6.957761 5.502393 7.076464 1.341988 0.000000 2.196301 3.400652 4.239043 3.295855 3.057465 4.032821 5.305899 4.128017 6.362964 5.663181 5.420729 3.478702 6.416297 7.343729 5.834348 7.423660 2.542641 1.496954 0.000000 3.113276 2.846857 3.483287 2.959910 2.666384 3.499002 4.646569 3.723599 5.679195 4.986077 4.953278 3.303374 5.812058 6.612850 5.465963 6.812774 2.735045 2.173055 1.098538 0.000000 2.596878 3.756331 4.582680 3.333301 3.742308 4.907292 6.099103 5.165234 7.244137 6.305840 6.478333 4.563699 7.412088 8.175510 6.928249 8.437497 3.224845 2.149710 1.103064 1.780727 0.000000 2.497625 4.398900 5.180212 4.384811 3.892978 4.613021 5.937015 4.379529 6.840635 6.437476 5.543721 3.549453 6.678103 7.867065 5.755984 7.610816 3.285952 2.144058 1.102121 1.787023 1.765480 0.000000 2.713584 3.500442 4.436090 3.697880 2.538566 3.191590 4.181134 3.542747 5.203736 4.449820 4.708056 3.331936 5.431190 6.076338 5.308728 6.423613 1.532112 2.530486 3.955151 4.261310 4.553817 4.578115 0.000000 3.587703 3.753050 4.509195 4.220697 2.641538 2.749796 3.568666 3.002141 4.404524 3.962412 3.961523 3.030088 4.576521 5.255649 4.587780 5.514325 2.132326 3.283920 4.592711 4.716299 5.335961 5.142710 1.102256 0.000000 3.616153 3.506818 4.375486 3.456235 3.046523 3.928473 4.594972 4.666353 5.746784 4.506339 5.805921 4.650076 6.277979 6.446141 6.544047 7.279262 2.440691 3.422154 4.739515 4.987956 5.077531 5.557299 1.495278 2.104157 0.000000 3.546159 3.874645 4.802320 3.503077 3.656396 4.772497 5.502654 5.516483 6.725315 5.338270 6.738437 5.375450 7.273014 7.425513 7.449921 8.297876 2.889998 3.521589 4.766088 5.155134 4.873267 5.615041 2.234150 3.088145 1.095727 0.000000 4.976498 3.788340 4.368780 3.906373 3.519976 4.101366 4.320566 5.038112 5.388355 4.006223 5.981070 5.311753 6.137852 5.879265 6.831734 7.073271 3.463421 4.632788 5.838411 5.878178 6.205266 6.708292 2.576186 2.619326 1.430833 2.175538 0.000000 5.704163 4.311665 4.803010 4.233337 4.335916 5.037710 5.135573 6.073475 6.228122 4.631523 7.023482 6.357278 7.096744 6.604011 7.906848 8.020248 4.328333 5.393811 6.528141 6.572053 6.741937 7.464736 3.544563 3.717700 2.162295 2.435531 1.113102 0.000000 5.565509 4.027610 4.413391 4.447561 3.593152 3.705246 3.643675 4.595065 4.503024 3.393636 5.304419 5.069565 5.270580 4.904822 6.178355 6.123428 3.820054 5.120702 6.283782 6.183372 6.813863 7.086919 2.949411 2.498444 2.351551 3.301643 1.231363 2.033510 0.000000 2.530209 4.885995 5.879168 4.941122 3.901685 4.479314 5.561050 4.459057 6.445602 5.933432 5.524728 3.953168 6.436681 7.360124 5.876037 7.348123 2.583118 2.947356 4.424387 5.022888 4.965442 4.788029 1.528595 2.153089 2.491792 2.813126 3.684961 4.530914 4.128271 0.000000 2.201003 5.130890 6.190918 4.952602 4.342697 5.185832 6.316508 5.256975 7.313595 6.596679 6.422365 4.662905 7.366246 8.231142 6.776736 8.316002 2.909624 2.898523 4.303172 5.067332 4.620016 4.678515 2.192467 3.085824 2.755773 2.630224 4.107340 4.765921 4.799801 1.100870 0.000000 3.611402 5.656430 6.592946 5.741119 4.685311 5.111419 6.027816 5.095479 6.811139 6.364074 6.003528 4.710537 6.807081 7.648765 6.331686 7.645265 3.519189 4.032696 5.516836 6.076638 6.044618 5.878597 2.167758 2.459755 2.760664 3.134120 3.681274 4.469637 4.043970 1.100142 1.776707 0.000000 2.475642 5.268418 6.234265 5.437961 4.134872 4.495549 5.682009 4.137557 6.422082 6.233359 5.108126 3.448120 6.182544 7.406550 5.275420 7.034797 2.826125 2.949780 4.290251 4.911936 4.974934 4.411779 2.175678 2.520931 3.449114 3.835680 4.586598 5.514391 4.847050 1.100579 1.784585 1.781755 0.000000 C15H17O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.7515,-1.9781,-.7455;-.3402,-.3589,2.275;.479,-.1847,2.9789;-1.3466,-.4583,2.6912;-.1298,-.4626,.9547;1.225,-.304,.3522;2.171,.5773,.8981;1.5811,-1.0448,-.785;3.4415,.6952,.3383;1.9011,1.1933,1.7588;2.8528,-.9282,-1.3449;.8533,-1.7282,-1.2301;3.789,-.0594,-.7837;4.1627,1.3902,.7753;3.113,-1.5202,-2.2258;4.7842,.0365,-1.2244;-1.2639,-.7168,.012;-1.9219,-1.8854,-.0366;-1.6353,-3.1169,.7648;-.7202,-3.0299,1.3664;-2.472,-3.3392,1.4484;-1.5369,-3.9902,.0997;-1.6143,.4823,-.875;-.6627,.8953,-1.2476;-2.2355,1.5222,.0018;-3.2518,1.3496,.3732;-1.5551,2.7106,.4165;-2.1249,3.3845,1.0949;-.4131,3.007,.0642;-2.514,.165,-2.0694;-3.5122,-.1756,-1.7538;-2.6487,1.064,-2.6891;-2.0634,-.6189,-2.6969; 0.6502858 0.4317370 0.3466737 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= 825 825 825 825 825 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.687570248188 -656.766769737537 -0.079199489350 -657.011922375299 -0.245152637762 -657.012583114803 -0.000660739504 -657.012616013658 -0.000032898854 -657.012619426462 -0.000003412805 -657.012620934299 -0.000001507837 -657.012621372469 -0.000000438169 -657.012621546786 -0.000000174317 -657.012621583767 -0.000000036981 -657.012621594130 -0.000000010363 -657.012621597154 -0.000000003024 -657.012621597583 -0.000000000429 -657.012621597723 -0.000000000141 -657.012621597730 -0.000000000006 -657.012621598 15 0.7651 6.532324313526e+02 -3.626532294055e+03 1.266497063028e+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. 0.7651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 -0.00002 0.00030 0.00011 0.00025 -0.00061 -0.00077 0.00041 0.00034 -0.00010 -0.00000 -0.00005 -0.00002 0.00008 0.00001 0.00001 -0.00002 0.03562 0.00105 0.00110 0.00004 0.00094 0.00017 -0.01874 0.00086 0.04641 -0.01068 -0.03425 -0.00052 0.03590 0.02185 -0.00033 -0.00024 0.00222 -0.08045 0.33368 0.49353 1.13810 -0.68048 -0.86721 0.46328 0.38175 -0.11188 -0.01607 -0.05555 -0.07706 0.08868 0.03538 0.03298 -0.09004 40.04592 1.18155 1.24205 0.16867 4.18523 0.74487 -21.06596 3.84922 52.16961 -47.74713 -38.50351 -2.30475 -21.76392 24.55955 -1.45539 -1.06146 9.94171 -0.02871 0.11907 0.17610 0.40610 -0.24281 -0.30944 0.16531 0.13622 -0.03992 -0.00573 -0.01982 -0.02750 0.03164 0.01262 0.01177 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 FUNES 2024-11-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-657.0126216 S2=0.765131 S2-1=0. S2A=0.750088 RMSD=3.553e-09 Dipole=0.3682438,0.366653,-1.5862391 Quadrupole=0.3085081,1.7786588,-2.0871669,4.8529884,-7.3936259,1.0702964 PG=C01 [X(C15H17O1)] 0 -1.6264406227 1.3167690295 -3.2564097675 0 -3.0747866754 3.6099971256 -0.0621947364 0 -3.7314570966 4.0694152486 0.6824860145 0 -2.4851835571 4.2810395875 -0.6930909589 0 -2.9980744633 2.279899438 -0.2146676706 0 -3.7666786141 1.3367454515 0.6473655386 0 -4.0351300621 1.6277748567 1.9937838155 0 -4.2416871339 0.1270325529 0.1184197799 0 -4.7765160899 0.7474519599 2.7791140647 0 -3.6403926679 2.5448892615 2.436761509 0 -4.9847682236 -0.7537657812 0.9035108711 0 -4.0328973385 -0.1212212477 -0.925390244 0 -5.2572823948 -0.4456809674 2.2365044517 0 -4.9712505005 0.9899923654 3.8266906806 0 -5.3526043376 -1.6870163508 0.4701407043 0 -5.8353715514 -1.1372184402 2.8541264443 0 -2.1044386195 1.6741994853 -1.2510028662 0 -2.3434223421 1.7761139649 -2.5676012856 0 -3.5147479319 2.4379220316 -3.2240150147 0 -4.2744778525 2.7706521607 -2.5036766267 0 -3.1890232073 3.3169670832 -3.8053355208 0 -3.9889589556 1.7490392076 -3.9418134992 0 -0.886859326 0.9464893211 -0.671946894 0 -1.2476671738 0.340326398 0.1750194358 0 0.0324700026 1.9851597261 -0.1135074463 0 0.5933674656 2.613872341 -0.8140300107 0 0.1846513376 2.2299343932 1.2879945508 0 0.8795529459 3.0544589787 1.5641609801 0 -0.3956660995 1.5886538063 2.1644903981 0 -0.1500962789 0.0333178155 -1.6516919018 0 0.303888237 0.5990522941 -2.4797965825 0 0.6575558402 -0.5034022272 -1.1321315247 0 -0.8375597125 -0.7127178697 -2.0784226884 Gaussian 16 8-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UM06L def2TZVPP SP #pM06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheckguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.6264,1.3168,-3.2564;-3.0748,3.61,-.0622;-3.7315,4.0694,.6825;-2.4852,4.281,-.6931;-2.9981,2.2799,-.2147;-3.7667,1.3367,.6474;-4.0351,1.6278,1.9938;-4.2417,.127,.1184;-4.7765,.7475,2.7791;-3.6404,2.5449,2.4368;-4.9848,-.7538,.9035;-4.0329,-.1212,-.9254;-5.2573,-.4457,2.2365;-4.9713,.99,3.8267;-5.3526,-1.687,.4701;-5.8354,-1.1372,2.8541;-2.1044,1.6742,-1.251;-2.3434,1.7761,-2.5676;-3.5147,2.4379,-3.224;-4.2745,2.7707,-2.5037;-3.189,3.317,-3.8053;-3.989,1.749,-3.9418;-.8869,.9465,-.6719;-1.2477,.3403,.175;.0325,1.9852,-.1135;.5934,2.6139,-.814;.1847,2.2299,1.288;.8796,3.0545,1.5642;-.3957,1.5887,2.1645;-.1501,.0333,-1.6517;.3039,.5991,-2.4798;.6576,-.5034,-1.1321;-.8376,-.7127,-2.0784; chk=alk_rad_iso_ts1_relax.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_iso_ts1_relax.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1049.8194979127 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 4.190419 0.000000 5.246242 1.093997 0.000000 4.011850 1.093599 1.868206 0.000000 3.472923 1.341004 2.131924 2.120497 0.000000 4.452020 2.479892 2.733122 3.479644 1.491105 0.000000 5.784725 3.013057 2.788069 4.081843 2.525472 1.403427 0.000000 4.432207 3.677679 4.015082 4.582535 2.508457 1.403147 2.410785 0.000000 6.831884 4.377566 4.064903 5.458265 3.804468 2.431335 1.393329 2.783928 0.000000 6.162506 2.774734 2.325931 3.760944 2.740961 2.162752 1.092312 3.403277 2.153779 0.000000 5.733273 4.860354 4.988258 5.843486 3.794786 2.433021 2.786080 1.394397 2.411413 3.878057 0.000000 3.645888 3.947793 4.498618 4.672182 2.709495 2.161041 3.403024 1.093052 3.876972 4.308859 2.156629 0.000000 6.816256 5.147410 5.012904 6.213610 4.305932 2.815014 2.419047 2.417792 1.396112 3.405576 1.395010 3.406167 0.000000 7.839952 5.058105 4.572303 6.118819 4.678660 3.417505 2.154678 3.876627 1.092778 2.474023 3.403800 4.969666 2.161403 0.000000 6.065822 5.790526 5.984122 6.722567 4.663603 3.419021 3.878797 2.156065 3.404390 4.970744 1.092735 2.478073 2.161028 4.310248 0.000000 7.815101 6.217862 6.020923 7.291367 5.398560 3.907657 3.409728 3.409142 2.163050 4.306976 2.162282 4.308818 1.092643 2.493514 2.493738 0.000000 2.092342 2.470254 3.481756 2.692925 1.496479 2.545726 3.776025 2.972688 4.923485 4.088626 4.339728 2.654903 5.157230 5.871092 4.981033 6.219005 0.000000 1.095225 3.189841 4.212949 3.131858 2.493725 3.543263 4.867249 3.679346 5.963678 5.226547 5.042382 3.025073 6.042051 6.957761 5.502393 7.076464 1.341988 0.000000 2.196301 3.400652 4.239043 3.295855 3.057465 4.032821 5.305899 4.128017 6.362964 5.663181 5.420729 3.478702 6.416297 7.343729 5.834348 7.423660 2.542641 1.496954 0.000000 3.113276 2.846857 3.483287 2.959910 2.666384 3.499002 4.646569 3.723599 5.679195 4.986077 4.953278 3.303374 5.812058 6.612850 5.465963 6.812774 2.735045 2.173055 1.098538 0.000000 2.596878 3.756331 4.582680 3.333301 3.742308 4.907292 6.099103 5.165234 7.244137 6.305840 6.478333 4.563699 7.412088 8.175510 6.928249 8.437497 3.224845 2.149710 1.103064 1.780727 0.000000 2.497625 4.398900 5.180212 4.384811 3.892978 4.613021 5.937015 4.379529 6.840635 6.437476 5.543721 3.549453 6.678103 7.867065 5.755984 7.610816 3.285952 2.144058 1.102121 1.787023 1.765480 0.000000 2.713584 3.500442 4.436090 3.697880 2.538566 3.191590 4.181134 3.542747 5.203736 4.449820 4.708056 3.331936 5.431190 6.076338 5.308728 6.423613 1.532112 2.530486 3.955151 4.261310 4.553817 4.578115 0.000000 3.587703 3.753050 4.509195 4.220697 2.641538 2.749796 3.568666 3.002141 4.404524 3.962412 3.961523 3.030088 4.576521 5.255649 4.587780 5.514325 2.132326 3.283920 4.592711 4.716299 5.335961 5.142710 1.102256 0.000000 3.616153 3.506818 4.375486 3.456235 3.046523 3.928473 4.594972 4.666353 5.746784 4.506339 5.805921 4.650076 6.277979 6.446141 6.544047 7.279262 2.440691 3.422154 4.739515 4.987956 5.077531 5.557299 1.495278 2.104157 0.000000 3.546159 3.874645 4.802320 3.503077 3.656396 4.772497 5.502654 5.516483 6.725315 5.338270 6.738437 5.375450 7.273014 7.425513 7.449921 8.297876 2.889998 3.521589 4.766088 5.155134 4.873267 5.615041 2.234150 3.088145 1.095727 0.000000 4.976498 3.788340 4.368780 3.906373 3.519976 4.101366 4.320566 5.038112 5.388355 4.006223 5.981070 5.311753 6.137852 5.879265 6.831734 7.073271 3.463421 4.632788 5.838411 5.878178 6.205266 6.708292 2.576186 2.619326 1.430833 2.175538 0.000000 5.704163 4.311665 4.803010 4.233337 4.335916 5.037710 5.135573 6.073475 6.228122 4.631523 7.023482 6.357278 7.096744 6.604011 7.906848 8.020248 4.328333 5.393811 6.528141 6.572053 6.741937 7.464736 3.544563 3.717700 2.162295 2.435531 1.113102 0.000000 5.565509 4.027610 4.413391 4.447561 3.593152 3.705246 3.643675 4.595065 4.503024 3.393636 5.304419 5.069565 5.270580 4.904822 6.178355 6.123428 3.820054 5.120702 6.283782 6.183372 6.813863 7.086919 2.949411 2.498444 2.351551 3.301643 1.231363 2.033510 0.000000 2.530209 4.885995 5.879168 4.941122 3.901685 4.479314 5.561050 4.459057 6.445602 5.933432 5.524728 3.953168 6.436681 7.360124 5.876037 7.348123 2.583118 2.947356 4.424387 5.022888 4.965442 4.788029 1.528595 2.153089 2.491792 2.813126 3.684961 4.530914 4.128271 0.000000 2.201003 5.130890 6.190918 4.952602 4.342697 5.185832 6.316508 5.256975 7.313595 6.596679 6.422365 4.662905 7.366246 8.231142 6.776736 8.316002 2.909624 2.898523 4.303172 5.067332 4.620016 4.678515 2.192467 3.085824 2.755773 2.630224 4.107340 4.765921 4.799801 1.100870 0.000000 3.611402 5.656430 6.592946 5.741119 4.685311 5.111419 6.027816 5.095479 6.811139 6.364074 6.003528 4.710537 6.807081 7.648765 6.331686 7.645265 3.519189 4.032696 5.516836 6.076638 6.044618 5.878597 2.167758 2.459755 2.760664 3.134120 3.681274 4.469637 4.043970 1.100142 1.776707 0.000000 2.475642 5.268418 6.234265 5.437961 4.134872 4.495549 5.682009 4.137557 6.422082 6.233359 5.108126 3.448120 6.182544 7.406550 5.275420 7.034797 2.826125 2.949780 4.290251 4.911936 4.974934 4.411779 2.175678 2.520931 3.449114 3.835680 4.586598 5.514391 4.847050 1.100579 1.784585 1.781755 0.000000 C15H17O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.7515,-1.9781,-.7455;-.3402,-.3589,2.275;.479,-.1847,2.9789;-1.3466,-.4583,2.6912;-.1298,-.4626,.9547;1.225,-.304,.3522;2.171,.5773,.8981;1.5811,-1.0448,-.785;3.4415,.6952,.3383;1.9011,1.1933,1.7588;2.8528,-.9282,-1.3449;.8533,-1.7282,-1.2301;3.789,-.0594,-.7837;4.1627,1.3902,.7753;3.113,-1.5202,-2.2258;4.7842,.0365,-1.2244;-1.2639,-.7168,.012;-1.9219,-1.8854,-.0366;-1.6353,-3.1169,.7648;-.7202,-3.0299,1.3664;-2.472,-3.3392,1.4484;-1.5369,-3.9902,.0997;-1.6143,.4823,-.875;-.6627,.8953,-1.2476;-2.2355,1.5222,.0018;-3.2518,1.3496,.3732;-1.5551,2.7106,.4165;-2.1249,3.3845,1.0949;-.4131,3.007,.0642;-2.514,.165,-2.0694;-3.5122,-.1756,-1.7538;-2.6487,1.064,-2.6891;-2.0634,-.6189,-2.6969; 0.6502858 0.4317370 0.3466737 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= 825 825 825 825 825 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -657.112072698312 -657.123592075919 -0.011519377607 -657.133114425458 -0.009522349539 -657.134578122462 -0.001463697005 -657.134894417065 -0.000316294602 -657.134948470845 -0.000054053780 -657.134950088104 -0.000001617259 -657.134951408589 -0.000001320485 -657.134951645154 -0.000000236565 -657.134951671360 -0.000000026206 -657.134951680779 -0.000000009418 -657.134951682219 -0.000000001440 -657.134951682565 -0.000000000347 -657.134951682616 -0.000000000050 -657.134951682609 0.000000000007 -657.134951682627 -0.000000000018 -657.134951683 16 0.7627 6.538409700788e+02 -3.627024311982e+03 1.266232601047e+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. 0.7627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 -0.00020 -0.00009 0.00012 0.00018 0.00034 -0.00047 0.00052 0.00034 -0.00011 -0.00000 -0.00002 -0.00002 0.00017 0.00001 -0.00000 -0.00003 0.03461 0.00369 0.00120 0.00004 0.00130 0.00019 -0.01851 0.00092 0.12101 -0.01571 -0.03174 -0.00149 0.09451 0.02125 -0.00038 -0.00024 0.00237 -0.90441 -0.09700 0.55255 0.82504 0.37934 -0.52853 0.58935 0.37989 -0.12711 -0.01320 -0.02632 -0.08030 0.19298 0.02801 -0.00019 -0.12228 38.90614 4.14638 1.35210 0.17921 5.82795 0.86630 -20.80562 4.12976 136.03935 -70.22232 -35.67945 -6.67330 -57.29039 23.88753 -1.71429 -1.08470 10.59381 -0.32271 -0.03461 0.19716 0.29439 0.13536 -0.18859 0.21029 0.13556 -0.04536 -0.00471 -0.00939 -0.02865 0.06886 0.00999 -0.00007 -0.04363 13.88268 1.47953 0.48246 0.06394 2.07956 0.30912 -7.42396 1.47360 48.54222 -25.05707 -12.73131 -2.38120 -20.44264 8.52366 -0.61170 -0.38705 3.78014 -0.30168 -0.03236 0.18431 0.27520 0.12653 -0.17630 0.19659 0.12672 -0.04240 -0.00440 -0.00878 -0.02679 0.06437 0.00934 -0.00006 -0.04079 12.97769 1.38308 0.45101 0.05978 1.94400 0.28897 -6.94001 1.37754 45.37784 -23.42365 -11.90138 -2.22597 -19.11002 7.96802 -0.57182 -0.36182 3.53372 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 0.000124 0.001297 -0.000177 -0.003068 -0.003233 0.001918 0.002418 0.000527 0.001722 0.002144 0.000820 0.000436 0.000629 0.001326 0.000411 0.000783 -0.015909 0.003528 -0.002403 -0.000826 -0.000833 -0.001111 -0.008750 0.002155 -0.245505 0.055648 0.024012 -0.007741 -0.346278 -0.012237 0.000348 -0.006095 -0.002449 0.001812 -0.004152 -0.000603 0.000453 0.010945 0.000795 -0.000567 0.000611 -0.000760 -0.001279 -0.000219 0.000564 -0.000092 -0.000626 -0.000074 -0.000353 0.039487 -0.010937 0.002943 0.001533 0.001574 0.002213 0.001758 -0.002900 -0.147701 -0.042838 -0.001091 0.009266 -0.136997 -0.002046 0.000686 -0.003270 0.000901 -0.001936 0.002855 0.000780 0.002615 -0.007711 -0.002713 -0.001851 -0.001138 -0.000963 -0.000865 -0.000600 -0.001000 -0.000537 -0.000700 -0.000336 -0.000429 -0.023578 0.007409 -0.000539 -0.000707 -0.000741 -0.001102 0.006992 0.000744 0.393206 -0.012810 -0.022921 -0.001524 0.483275 0.014283 -0.001034 0.009365 0.001548 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 0.001516 -0.000870 -0.001173 -0.001223 -0.005169 -0.002888 -0.002758 -0.001667 -0.000525 -0.001323 -0.000737 -0.001547 -0.001153 -0.000299 -0.000593 -0.000347 -0.022188 -0.002631 0.000690 -0.000878 0.000346 -0.000193 -0.006065 -0.005405 -0.229184 0.012895 0.023564 0.000560 -0.341352 0.008900 0.005136 -0.000137 -0.001416 0.001644 0.002752 0.001762 0.001503 0.002161 0.000534 0.001701 -0.000717 -0.000075 0.002246 -0.000622 -0.000809 0.000161 0.000232 -0.000450 -0.000281 0.014155 -0.023101 -0.000967 0.000618 -0.000398 -0.000034 0.004125 -0.008093 0.377287 -0.019853 -0.008416 -0.000420 0.522568 0.013988 0.003565 0.003407 -0.000498 0.001648 -0.002872 -0.001655 -0.004365 -0.000181 -0.000390 -0.001251 -0.000291 0.000228 -0.000789 0.000360 0.000855 -0.000792 -0.000037 0.000318 0.000025 -0.021001 0.003457 -0.002787 -0.001182 -0.001032 0.000056 -0.001320 0.006480 -0.507527 -0.028912 0.005346 0.011472 -0.702545 0.021209 0.004907 0.002140 0.004565 -0.3859 -0.1885 0.9031 0.7678 -0.6084 0.2011 0.5115 0.771 0.3795 -0.003 -6.0E-4 0.0036 -1.591 -0.345 1.936 -0.568 -0.123 0.691 -0.531 -0.115 0.646 1 H 1 -0.0193 0.9394 0.3424 0.8391 0.2015 -0.5053 0.5436 -0.2775 0.7921 -0.0052 -6.0E-4 0.0058 -0.695 -0.076 0.772 -0.248 -0.027 0.275 -0.232 -0.025 0.257 2 C 13 -0.0024 0.8315 0.5555 0.8478 0.2963 -0.4398 0.5303 -0.4699 0.7056 -0.0017 -0.0015 0.0032 -0.91 -0.801 1.711 -0.325 -0.286 0.61 -0.303 -0.267 0.571 3 H 1 0.9773 0.1788 -0.1133 -0.0694 0.7763 0.6265 0.2 -0.6044 0.7712 -0.0035 -0.003 0.0064 -1.849 -1.579 3.429 -0.66 -0.563 1.223 -0.617 -0.527 1.144 4 H 1 -0.4476 -0.1091 0.8876 0.8373 0.2974 0.4588 -0.3141 0.9485 -0.0418 -0.0088 -0.0039 0.0127 -1.178 -0.521 1.699 -0.42 -0.186 0.606 -0.393 -0.174 0.567 5 C 13 -0.0922 0.0342 0.9951 0.6329 0.7735 0.0321 0.7687 -0.6328 0.093 -0.0028 -0.0016 0.0044 -0.372 -0.213 0.585 -0.133 -0.076 0.209 -0.124 -0.071 0.195 6 C 13 -0.0106 0.5108 0.8596 0.5812 0.7027 -0.4104 0.8137 -0.4953 0.3044 -0.0026 -0.0021 0.0047 -0.351 -0.284 0.635 -0.125 -0.101 0.227 -0.117 -0.095 0.212 7 C 13 0.5308 0.4455 0.7209 -0.4645 -0.5586 0.6872 0.7088 -0.6997 -0.0896 -0.0018 -4.0E-4 0.0023 -0.248 -0.056 0.304 -0.088 -0.02 0.108 -0.083 -0.019 0.101 8 C 13 -0.0919 -0.6116 0.7858 0.1846 0.765 0.617 0.9785 -0.2017 -0.0426 -0.0011 -7.0E-4 0.0018 -0.152 -0.094 0.246 -0.054 -0.034 0.088 -0.051 -0.031 0.082 9 C 13 -0.4115 0.1972 0.8898 0.3471 0.9366 -0.0471 0.8427 -0.2895 0.4539 -0.0021 -0.0017 0.0038 -1.109 -0.923 2.032 -0.396 -0.329 0.725 -0.37 -0.308 0.678 10 H 1 0.2341 -0.2588 0.9371 0.4971 0.8603 0.1134 0.8355 -0.4393 -0.33 -9.0E-4 -6.0E-4 0.0015 -0.115 -0.08 0.195 -0.041 -0.029 0.07 -0.038 -0.027 0.065 11 C 13 0.2072 -0.2486 0.9462 0.7269 0.6864 0.0212 -0.6547 0.6834 0.3229 -0.0014 -0.001 0.0024 -0.748 -0.559 1.307 -0.267 -0.2 0.466 -0.249 -0.187 0.436 12 H 1 0.3606 0.7069 0.6085 -0.57 -0.3495 0.7436 0.7383 -0.615 0.2769 -0.0014 -3.0E-4 0.0016 -0.183 -0.039 0.221 -0.065 -0.014 0.079 -0.061 -0.013 0.074 13 C 13 -0.1038 0.0584 0.9929 0.1525 0.9874 -0.0421 0.9828 -0.1471 0.1113 -7.0E-4 -7.0E-4 0.0014 -0.388 -0.358 0.746 -0.138 -0.128 0.266 -0.129 -0.119 0.249 14 H 1 0.2271 -0.3245 0.9182 0.5987 0.7902 0.1312 0.7681 -0.5199 -0.3738 -6.0E-4 -5.0E-4 0.001 -0.299 -0.251 0.55 -0.107 -0.09 0.196 -0.1 -0.084 0.184 15 H 1 0.3096 0.5158 0.7988 0.1034 0.8169 -0.5675 0.9452 -0.2583 -0.1995 -5.0E-4 -4.0E-4 9.0E-4 -0.279 -0.221 0.5 -0.099 -0.079 0.178 -0.093 -0.074 0.167 16 H 1 -0.5438 0.0741 0.8359 0.7677 0.4462 0.4599 -0.339 0.8918 -0.2995 -0.0346 -0.0203 0.055 -4.649 -2.728 7.377 -1.659 -0.973 2.632 -1.551 -0.91 2.461 17 C 13 0.7307 -0.0629 0.6798 0.1191 0.9922 -0.0362 -0.6723 0.1074 0.7325 -0.0177 -0.0114 0.0291 -2.38 -1.527 3.907 -0.849 -0.545 1.394 -0.794 -0.509 1.303 18 C 13 0.8368 0.1524 0.5259 -0.5262 0.4889 0.6957 0.1511 0.8589 -0.4893 -0.0029 -0.0018 0.0047 -0.387 -0.237 0.624 -0.138 -0.085 0.223 -0.129 -0.079 0.208 19 C 13 -0.6386 0.1151 0.7609 0.7034 0.4883 0.5165 -0.312 0.8651 -0.3928 -0.0014 -0.001 0.0024 -0.749 -0.524 1.273 -0.267 -0.187 0.454 -0.25 -0.175 0.425 20 H 1 0.5338 0.2287 0.8141 0.8302 -0.3247 -0.4531 0.1607 0.9178 -0.3631 -0.0013 -8.0E-4 0.002 -0.689 -0.4 1.09 -0.246 -0.143 0.389 -0.23 -0.134 0.364 21 H 1 0.8046 0.0362 0.5927 -0.591 -0.0483 0.8052 -0.0578 0.9982 0.0175 -0.0011 -0.0011 0.0022 -0.61 -0.577 1.187 -0.218 -0.206 0.424 -0.204 -0.192 0.396 22 H 1 0.9083 0.3821 -0.1701 -0.2518 0.8243 0.5071 0.3339 -0.4178 0.8449 -0.0121 0.0028 0.0093 -1.62 0.376 1.245 -0.578 0.134 0.444 -0.54 0.125 0.415 23 C 13 -0.1811 0.6988 -0.692 0.7453 0.5566 0.367 0.6416 -0.4494 -0.6216 -0.0079 -0.0059 0.0138 -4.224 -3.13 7.353 -1.507 -1.117 2.624 -1.409 -1.044 2.453 24 H 1 0.062 0.8678 0.4931 0.928 0.1317 -0.3485 0.3673 -0.4792 0.7971 -0.4525 -0.4197 0.8722 -60.719 -56.321 117.039 -21.666 -20.097 41.763 -20.254 -18.787 39.04 25 C 13 -0.0066 0.8559 0.5171 0.3658 -0.4792 0.7978 0.9307 0.1945 -0.3099 -0.0604 -0.0045 0.065 -32.23 -2.426 34.656 -11.501 -0.866 12.366 -10.751 -0.809 11.56 26 H 1 0.3272 -0.4369 0.8379 -0.3888 0.7459 0.5408 0.8613 0.5027 -0.0743 -0.029 -0.0095 0.0385 -3.891 -1.274 5.165 -1.388 -0.455 1.843 -1.298 -0.425 1.723 27 C 13 0.43 -0.4874 0.76 0.9028 0.2226 -0.368 0.0102 0.8444 0.5357 -0.0091 -0.0074 0.0166 -4.865 -3.965 8.831 -1.736 -1.415 3.151 -1.623 -1.323 2.946 28 H 1 0.9177 0.3203 -0.2351 -0.1297 0.8008 0.5847 0.3756 -0.5061 0.7764 -0.5993 -0.5947 1.194 43.365 43.034 -86.399 15.474 15.356 -30.829 14.465 14.355 -28.82 29 O 17 0.8959 0.0799 -0.4371 -0.2942 0.8438 -0.4488 0.3329 0.5306 0.7795 -0.0183 -0.0164 0.0347 -2.451 -2.204 4.656 -0.875 -0.787 1.661 -0.818 -0.735 1.553 30 C 13 -0.2904 0.7412 -0.6052 0.764 -0.2012 -0.6131 0.5762 0.6404 0.5078 -0.0053 -0.0039 0.0092 -2.845 -2.062 4.908 -1.015 -0.736 1.751 -0.949 -0.688 1.637 31 H 1 0.9603 0.1674 -0.223 -0.1955 0.9745 -0.1105 0.1988 0.1497 0.9685 -0.0069 -0.0035 0.0104 -3.687 -1.859 5.546 -1.316 -0.663 1.979 -1.23 -0.62 1.85 32 H 1 PT4149.800S Fri Nov 8 10:50:11 2024 -18.95836 -10.11497 -10.07862 -10.06543 -10.06298 -10.06193 -10.05682 -10.05034 -10.05019 -10.04961 -10.04954 -10.04939 -10.04653 -10.03944 -10.03927 -10.03911 -1.00907 -0.82597 -0.80151 -0.75694 -0.72939 -0.70832 -0.68859 -0.68367 -0.64338 -0.58798 -0.57992 -0.56442 -0.53343 -0.50549 -0.48537 -0.46100 -0.44897 -0.42654 -0.41900 -0.41623 -0.41189 -0.40037 -0.38786 -0.37973 -0.37375 -0.36928 -0.36592 -0.35460 -0.35163 -0.34054 -0.33659 -0.32334 -0.31531 -0.30720 -0.30402 -0.28931 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3.07004 3.07077 3.08224 3.08481 3.09972 3.10572 3.12037 3.12582 3.13274 3.13595 3.13991 3.15176 3.15574 3.16086 3.16829 3.17869 3.18468 3.19035 3.20537 3.20676 3.21639 3.22368 3.23254 3.23550 3.24266 3.24556 3.25786 3.27296 3.27398 3.28717 3.29018 3.29313 3.30033 3.31608 3.32611 3.33970 3.34505 3.34905 3.36402 3.36552 3.38850 3.39109 3.39179 3.40275 3.41734 3.42066 3.42697 3.43705 3.44200 3.45138 3.45724 3.47011 3.47426 3.48297 3.49621 3.50046 3.50320 3.51391 3.51721 3.52086 3.52854 3.54338 3.54980 3.55162 3.56080 3.56871 3.57711 3.58426 3.59833 3.60503 3.60655 3.61203 3.62438 3.62934 3.63860 3.64358 3.66075 3.66735 3.67203 3.67861 3.68731 3.69293 3.70676 3.71868 3.73382 3.73648 3.75877 3.76968 3.77586 3.79051 3.79713 3.80762 3.81902 3.82762 3.83496 3.84808 3.85781 3.86368 3.87597 3.88286 3.88885 3.89735 3.90594 3.91647 3.91783 3.92461 3.92852 3.93068 3.93639 3.94467 3.94706 3.96304 3.97493 3.98030 3.98790 3.99046 4.00731 4.01806 4.02288 4.02496 4.03610 4.04228 4.04602 4.05383 4.06440 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1.72718 1.73390 1.73846 1.75309 1.76091 1.76972 1.77691 1.79156 1.79551 1.80622 1.82490 1.84249 1.85512 1.87428 1.87679 1.89369 1.91939 1.92630 1.94137 1.96939 1.99206 1.99464 2.01323 2.02007 2.03171 2.03758 2.05445 2.05996 2.07359 2.09532 2.10945 2.11873 2.13604 2.13902 2.14819 2.15369 2.16142 2.17643 2.19877 2.21422 2.23647 2.26643 2.26760 2.29387 2.30407 2.31915 2.32665 2.33426 2.34584 2.35168 2.38130 2.39848 2.40420 2.42195 2.43437 2.44523 2.46396 2.47992 2.48753 2.50524 2.51719 2.53117 2.53737 2.55145 2.56815 2.58174 2.60064 2.61500 2.63501 2.64748 2.66691 2.67052 2.69456 2.69629 2.71548 2.72059 2.72976 2.73126 2.73913 2.74775 2.76108 2.76273 2.77444 2.77888 2.79066 2.80122 2.80554 2.81117 2.81844 2.82270 2.83725 2.83855 2.84727 2.85386 2.85573 2.86737 2.87422 2.87683 2.88595 2.90024 2.91102 2.92259 2.93209 2.93614 2.94378 2.94645 2.95365 2.96007 2.97090 2.98182 2.99126 3.00537 3.01028 3.01728 3.02458 3.02875 3.03684 3.04104 3.04954 3.05205 3.05781 3.06724 3.07142 3.08116 3.08559 3.09983 3.10589 3.12180 3.12575 3.13437 3.13482 3.14225 3.15090 3.15803 3.16055 3.16655 3.18185 3.18488 3.19038 3.20563 3.20737 3.21877 3.22431 3.23227 3.23963 3.24406 3.24727 3.26014 3.27299 3.27713 3.28930 3.29121 3.29422 3.30131 3.31762 3.33177 3.34277 3.34544 3.35101 3.36431 3.36888 3.39090 3.39278 3.39398 3.40441 3.41832 3.42288 3.42801 3.43557 3.44293 3.45214 3.45730 3.46664 3.47490 3.48270 3.49557 3.49977 3.50301 3.51399 3.51921 3.52238 3.53046 3.54384 3.54995 3.55152 3.56136 3.56901 3.57835 3.58624 3.59686 3.60388 3.60712 3.61203 3.62546 3.63102 3.64074 3.64767 3.66092 3.66830 3.67438 3.67923 3.68814 3.69579 3.70699 3.71895 3.73377 3.73542 3.75685 3.76985 3.77830 3.79032 3.79695 3.80677 3.81743 3.82540 3.83368 3.84362 3.85629 3.86160 3.87633 3.88065 3.88903 3.89705 3.90483 3.91361 3.91872 3.92278 3.92711 3.93088 3.93717 3.94725 3.94815 3.96295 3.97455 3.97862 3.98914 3.99073 4.00798 4.01661 4.02366 4.02574 4.03629 4.03792 4.04505 4.05227 4.06567 4.08842 4.09457 4.11072 4.11593 4.12585 4.12852 4.13815 4.13945 4.16473 4.17020 4.18653 4.19380 4.20353 4.21369 4.21607 4.23133 4.23528 4.24483 4.26046 4.26681 4.27514 4.27933 4.29676 4.29979 4.30707 4.31307 4.31743 4.32461 4.33004 4.35069 4.36234 4.36908 4.37032 4.38809 4.39219 4.39348 4.40147 4.41071 4.41482 4.42336 4.43255 4.44374 4.46260 4.46740 4.47086 4.48180 4.49263 4.50442 4.51555 4.51887 4.53450 4.54049 4.54621 4.56242 4.57048 4.58661 4.59937 4.61619 4.63790 4.65097 4.67209 4.67610 4.68683 4.70116 4.71299 4.72444 4.73252 4.74630 4.75633 4.77220 4.77963 4.79197 4.80422 4.81347 4.82563 4.83168 4.83612 4.85121 4.85821 4.87055 4.88131 4.88973 4.90440 4.90732 4.91663 4.92727 4.93980 4.94986 4.95799 4.96076 4.99204 4.99239 5.00440 5.01445 5.03102 5.05235 5.06311 5.07252 5.08535 5.09722 5.11309 5.12822 5.13111 5.16202 5.18217 5.19353 5.21227 5.21422 5.22485 5.24604 5.27213 5.27970 5.29277 5.30924 5.33491 5.34366 5.35275 5.36486 5.37362 5.38596 5.39161 5.40318 5.41789 5.43058 5.43873 5.44954 5.45585 5.47439 5.49133 5.49871 5.51139 5.53563 5.54762 5.56173 5.56778 5.59538 5.61444 5.65209 5.68664 5.72537 5.74044 5.77129 5.78757 5.79224 5.81571 5.82934 5.83568 5.86214 5.87544 5.88587 5.91360 5.93759 5.98802 6.00880 6.07496 6.12209 6.20130 6.21667 6.30012 6.32578 6.45727 6.50508 6.73771 6.84034 6.96547 6.98101 7.20057 7.28432 22.77489 22.89352 23.02500 23.07438 23.21079 23.25901 23.28605 23.31757 23.37687 23.49770 23.54638 23.66668 23.75976 23.79985 24.18344 44.12556 2-A. -3.0942 -2.5664 -0.1364 4.0223 -81.1273 -101.2735 -90.7752 -1.0725 -1.2335 4.2761 9.9314 -10.2148 0.2835 -1.0725 -1.2335 4.2761 -4.8238 -27.2299 1.2512 -22.1541 20.2875 -7.6735 -0.6458 3.2338 0.5909 6.7359 -2437.6459 -1580.8258 -799.2483 30.5204 -49.3048 -9.3085 23.4184 -4.5190 13.8671 -649.4049 -551.5986 -376.8901 32.6988 -9.6314 -8.2843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 FUNES 2024-11-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-657.1349517 S2=0.762706 S2-1=0. S2A=0.750098 RMSD=7.772e-09 Dipole=0.2773946,0.2528602,-1.5373379 Quadrupole=0.576346,1.3799296,-1.9562756,3.9809888,-6.9536181,0.6862808 PG=C01 [X(C15H17O1)] 0 -1.6264406227 1.3167690295 -3.2564097675 0 -3.0747866754 3.6099971256 -0.0621947364 0 -3.7314570966 4.0694152486 0.6824860145 0 -2.4851835571 4.2810395875 -0.6930909589 0 -2.9980744633 2.279899438 -0.2146676706 0 -3.7666786141 1.3367454515 0.6473655386 0 -4.0351300621 1.6277748567 1.9937838155 0 -4.2416871339 0.1270325529 0.1184197799 0 -4.7765160899 0.7474519599 2.7791140647 0 -3.6403926679 2.5448892615 2.436761509 0 -4.9847682236 -0.7537657812 0.9035108711 0 -4.0328973385 -0.1212212477 -0.925390244 0 -5.2572823948 -0.4456809674 2.2365044517 0 -4.9712505005 0.9899923654 3.8266906806 0 -5.3526043376 -1.6870163508 0.4701407043 0 -5.8353715514 -1.1372184402 2.8541264443 0 -2.1044386195 1.6741994853 -1.2510028662 0 -2.3434223421 1.7761139649 -2.5676012856 0 -3.5147479319 2.4379220316 -3.2240150147 0 -4.2744778525 2.7706521607 -2.5036766267 0 -3.1890232073 3.3169670832 -3.8053355208 0 -3.9889589556 1.7490392076 -3.9418134992 0 -0.886859326 0.9464893211 -0.671946894 0 -1.2476671738 0.340326398 0.1750194358 0 0.0324700026 1.9851597261 -0.1135074463 0 0.5933674656 2.613872341 -0.8140300107 0 0.1846513376 2.2299343932 1.2879945508 0 0.8795529459 3.0544589787 1.5641609801 0 -0.3956660995 1.5886538063 2.1644903981 0 -0.1500962789 0.0333178155 -1.6516919018 0 0.303888237 0.5990522941 -2.4797965825 0 0.6575558402 -0.5034022272 -1.1321315247 0 -0.8375597125 -0.7127178697 -2.0784226884 Gaussian 16 8-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UM06 def2TZVPP SP #pM06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.6264,1.3168,-3.2564;-3.0748,3.61,-.0622;-3.7315,4.0694,.6825;-2.4852,4.281,-.6931;-2.9981,2.2799,-.2147;-3.7667,1.3367,.6474;-4.0351,1.6278,1.9938;-4.2417,.127,.1184;-4.7765,.7475,2.7791;-3.6404,2.5449,2.4368;-4.9848,-.7538,.9035;-4.0329,-.1212,-.9254;-5.2573,-.4457,2.2365;-4.9713,.99,3.8267;-5.3526,-1.687,.4701;-5.8354,-1.1372,2.8541;-2.1044,1.6742,-1.251;-2.3434,1.7761,-2.5676;-3.5147,2.4379,-3.224;-4.2745,2.7707,-2.5037;-3.189,3.317,-3.8053;-3.989,1.749,-3.9418;-.8869,.9465,-.6719;-1.2477,.3403,.175;.0325,1.9852,-.1135;.5934,2.6139,-.814;.1847,2.2299,1.288;.8796,3.0545,1.5642;-.3957,1.5887,2.1645;-.1501,.0333,-1.6517;.3039,.5991,-2.4798;.6576,-.5034,-1.1321;-.8376,-.7127,-2.0784; chk=alk_rad_iso_ts1_relax.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_iso_ts1_relax.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1049.8194979127 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 4.190419 0.000000 5.246242 1.093997 0.000000 4.011850 1.093599 1.868206 0.000000 3.472923 1.341004 2.131924 2.120497 0.000000 4.452020 2.479892 2.733122 3.479644 1.491105 0.000000 5.784725 3.013057 2.788069 4.081843 2.525472 1.403427 0.000000 4.432207 3.677679 4.015082 4.582535 2.508457 1.403147 2.410785 0.000000 6.831884 4.377566 4.064903 5.458265 3.804468 2.431335 1.393329 2.783928 0.000000 6.162506 2.774734 2.325931 3.760944 2.740961 2.162752 1.092312 3.403277 2.153779 0.000000 5.733273 4.860354 4.988258 5.843486 3.794786 2.433021 2.786080 1.394397 2.411413 3.878057 0.000000 3.645888 3.947793 4.498618 4.672182 2.709495 2.161041 3.403024 1.093052 3.876972 4.308859 2.156629 0.000000 6.816256 5.147410 5.012904 6.213610 4.305932 2.815014 2.419047 2.417792 1.396112 3.405576 1.395010 3.406167 0.000000 7.839952 5.058105 4.572303 6.118819 4.678660 3.417505 2.154678 3.876627 1.092778 2.474023 3.403800 4.969666 2.161403 0.000000 6.065822 5.790526 5.984122 6.722567 4.663603 3.419021 3.878797 2.156065 3.404390 4.970744 1.092735 2.478073 2.161028 4.310248 0.000000 7.815101 6.217862 6.020923 7.291367 5.398560 3.907657 3.409728 3.409142 2.163050 4.306976 2.162282 4.308818 1.092643 2.493514 2.493738 0.000000 2.092342 2.470254 3.481756 2.692925 1.496479 2.545726 3.776025 2.972688 4.923485 4.088626 4.339728 2.654903 5.157230 5.871092 4.981033 6.219005 0.000000 1.095225 3.189841 4.212949 3.131858 2.493725 3.543263 4.867249 3.679346 5.963678 5.226547 5.042382 3.025073 6.042051 6.957761 5.502393 7.076464 1.341988 0.000000 2.196301 3.400652 4.239043 3.295855 3.057465 4.032821 5.305899 4.128017 6.362964 5.663181 5.420729 3.478702 6.416297 7.343729 5.834348 7.423660 2.542641 1.496954 0.000000 3.113276 2.846857 3.483287 2.959910 2.666384 3.499002 4.646569 3.723599 5.679195 4.986077 4.953278 3.303374 5.812058 6.612850 5.465963 6.812774 2.735045 2.173055 1.098538 0.000000 2.596878 3.756331 4.582680 3.333301 3.742308 4.907292 6.099103 5.165234 7.244137 6.305840 6.478333 4.563699 7.412088 8.175510 6.928249 8.437497 3.224845 2.149710 1.103064 1.780727 0.000000 2.497625 4.398900 5.180212 4.384811 3.892978 4.613021 5.937015 4.379529 6.840635 6.437476 5.543721 3.549453 6.678103 7.867065 5.755984 7.610816 3.285952 2.144058 1.102121 1.787023 1.765480 0.000000 2.713584 3.500442 4.436090 3.697880 2.538566 3.191590 4.181134 3.542747 5.203736 4.449820 4.708056 3.331936 5.431190 6.076338 5.308728 6.423613 1.532112 2.530486 3.955151 4.261310 4.553817 4.578115 0.000000 3.587703 3.753050 4.509195 4.220697 2.641538 2.749796 3.568666 3.002141 4.404524 3.962412 3.961523 3.030088 4.576521 5.255649 4.587780 5.514325 2.132326 3.283920 4.592711 4.716299 5.335961 5.142710 1.102256 0.000000 3.616153 3.506818 4.375486 3.456235 3.046523 3.928473 4.594972 4.666353 5.746784 4.506339 5.805921 4.650076 6.277979 6.446141 6.544047 7.279262 2.440691 3.422154 4.739515 4.987956 5.077531 5.557299 1.495278 2.104157 0.000000 3.546159 3.874645 4.802320 3.503077 3.656396 4.772497 5.502654 5.516483 6.725315 5.338270 6.738437 5.375450 7.273014 7.425513 7.449921 8.297876 2.889998 3.521589 4.766088 5.155134 4.873267 5.615041 2.234150 3.088145 1.095727 0.000000 4.976498 3.788340 4.368780 3.906373 3.519976 4.101366 4.320566 5.038112 5.388355 4.006223 5.981070 5.311753 6.137852 5.879265 6.831734 7.073271 3.463421 4.632788 5.838411 5.878178 6.205266 6.708292 2.576186 2.619326 1.430833 2.175538 0.000000 5.704163 4.311665 4.803010 4.233337 4.335916 5.037710 5.135573 6.073475 6.228122 4.631523 7.023482 6.357278 7.096744 6.604011 7.906848 8.020248 4.328333 5.393811 6.528141 6.572053 6.741937 7.464736 3.544563 3.717700 2.162295 2.435531 1.113102 0.000000 5.565509 4.027610 4.413391 4.447561 3.593152 3.705246 3.643675 4.595065 4.503024 3.393636 5.304419 5.069565 5.270580 4.904822 6.178355 6.123428 3.820054 5.120702 6.283782 6.183372 6.813863 7.086919 2.949411 2.498444 2.351551 3.301643 1.231363 2.033510 0.000000 2.530209 4.885995 5.879168 4.941122 3.901685 4.479314 5.561050 4.459057 6.445602 5.933432 5.524728 3.953168 6.436681 7.360124 5.876037 7.348123 2.583118 2.947356 4.424387 5.022888 4.965442 4.788029 1.528595 2.153089 2.491792 2.813126 3.684961 4.530914 4.128271 0.000000 2.201003 5.130890 6.190918 4.952602 4.342697 5.185832 6.316508 5.256975 7.313595 6.596679 6.422365 4.662905 7.366246 8.231142 6.776736 8.316002 2.909624 2.898523 4.303172 5.067332 4.620016 4.678515 2.192467 3.085824 2.755773 2.630224 4.107340 4.765921 4.799801 1.100870 0.000000 3.611402 5.656430 6.592946 5.741119 4.685311 5.111419 6.027816 5.095479 6.811139 6.364074 6.003528 4.710537 6.807081 7.648765 6.331686 7.645265 3.519189 4.032696 5.516836 6.076638 6.044618 5.878597 2.167758 2.459755 2.760664 3.134120 3.681274 4.469637 4.043970 1.100142 1.776707 0.000000 2.475642 5.268418 6.234265 5.437961 4.134872 4.495549 5.682009 4.137557 6.422082 6.233359 5.108126 3.448120 6.182544 7.406550 5.275420 7.034797 2.826125 2.949780 4.290251 4.911936 4.974934 4.411779 2.175678 2.520931 3.449114 3.835680 4.586598 5.514391 4.847050 1.100579 1.784585 1.781755 0.000000 C15H17O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.7515,-1.9781,-.7455;-.3402,-.3589,2.275;.479,-.1847,2.9789;-1.3466,-.4583,2.6912;-.1298,-.4626,.9547;1.225,-.304,.3522;2.171,.5773,.8981;1.5811,-1.0448,-.785;3.4415,.6952,.3383;1.9011,1.1933,1.7588;2.8528,-.9282,-1.3449;.8533,-1.7282,-1.2301;3.789,-.0594,-.7837;4.1627,1.3902,.7753;3.113,-1.5202,-2.2258;4.7842,.0365,-1.2244;-1.2639,-.7168,.012;-1.9219,-1.8854,-.0366;-1.6353,-3.1169,.7648;-.7202,-3.0299,1.3664;-2.472,-3.3392,1.4484;-1.5369,-3.9902,.0997;-1.6143,.4823,-.875;-.6627,.8953,-1.2476;-2.2355,1.5222,.0018;-3.2518,1.3496,.3732;-1.5551,2.7106,.4165;-2.1249,3.3845,1.0949;-.4131,3.007,.0642;-2.514,.165,-2.0694;-3.5122,-.1756,-1.7538;-2.6487,1.064,-2.6891;-2.0634,-.6189,-2.6969; 0.6502858 0.4317370 0.3466737 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= 825 825 825 825 825 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.706949183762 -656.729019420707 -0.022070236945 -656.728159968639 0.000859452068 -656.729719065210 -0.001559096571 -656.729731492830 -0.000012427619 -656.729739561755 -0.000008068925 -656.729739927501 -0.000000365746 -656.729740126501 -0.000000199000 -656.729740150563 -0.000000024062 -656.729740157673 -0.000000007111 -656.729740158814 -0.000000001141 -656.729740159380 -0.000000000566 -656.729740159436 -0.000000000056 -656.729740159479 -0.000000000043 -656.729740159494 -0.000000000015 -656.729740159 15 0.7628 6.529854021611e+02 -3.626202420004e+03 1.266671488510e+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. 0.7628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 -0.00016 0.00017 0.00011 0.00022 0.00027 -0.00060 0.00052 0.00035 -0.00012 -0.00001 -0.00006 -0.00003 0.00016 0.00001 0.00000 -0.00003 0.03342 0.00258 0.00101 0.00004 0.00109 0.00020 -0.01987 0.00079 0.10231 -0.01515 -0.03121 -0.00141 0.05978 0.02045 -0.00032 -0.00029 0.00223 -0.73551 0.19517 0.49434 0.97727 0.30203 -0.67895 0.58336 0.39039 -0.13336 -0.05665 -0.06922 -0.11268 0.18277 0.03418 0.01927 -0.13662 37.57091 2.89944 1.13152 0.18983 4.86785 0.89843 -22.34163 3.54998 115.01834 -67.72548 -35.08188 -6.29430 -36.23797 22.99490 -1.44117 -1.30514 9.96550 -0.26245 0.06964 0.17639 0.34871 0.10777 -0.24227 0.20816 0.13930 -0.04758 -0.02021 -0.02470 -0.04021 0.06522 0.01219 0.00688 -0.04875 13.40623 1.03459 0.40375 0.06773 1.73697 0.32058 -7.97205 1.26672 41.04140 -24.16614 -12.51809 -2.24596 -12.93061 8.20515 -0.51424 -0.46571 3.55594 -0.24534 0.06510 0.16489 0.32598 0.10075 -0.22647 0.19459 0.13022 -0.04448 -0.01890 -0.02309 -0.03759 0.06097 0.01140 0.00643 -0.04557 12.53231 0.96715 0.37743 0.06332 1.62374 0.29968 -7.45237 1.18414 38.36599 -22.59079 -11.70206 -2.09955 -12.08769 7.67027 -0.48072 -0.43535 3.32413 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 -0.000131 0.001009 -0.000187 -0.003032 -0.003709 0.002053 0.002350 0.000325 0.001798 0.002147 0.000934 0.000404 0.000527 0.001320 0.000426 0.000799 -0.016313 0.002626 -0.002067 -0.000843 -0.000901 -0.001072 -0.007871 0.002123 -0.249658 0.058429 0.026139 -0.007948 -0.339705 -0.012701 0.000221 -0.006130 -0.002598 0.002045 -0.003569 -0.000591 0.000427 0.012058 0.000594 -0.000501 0.000737 -0.000824 -0.001279 -0.000313 0.000586 0.000010 -0.000630 -0.000079 -0.000364 0.039358 -0.009780 0.002817 0.001570 0.001612 0.002140 0.001029 -0.003088 -0.147329 -0.043081 0.003369 0.009846 -0.133573 -0.001317 0.000795 -0.003461 0.000969 -0.001914 0.002560 0.000778 0.002605 -0.008349 -0.002648 -0.001849 -0.001063 -0.000973 -0.000868 -0.000621 -0.000990 -0.000536 -0.000690 -0.000346 -0.000436 -0.023045 0.007154 -0.000751 -0.000727 -0.000711 -0.001068 0.006842 0.000965 0.396987 -0.015348 -0.029508 -0.001898 0.473278 0.014018 -0.001016 0.009591 0.001629 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 0.001483 -0.001677 -0.001154 -0.001138 -0.006181 -0.002724 -0.002810 -0.001784 -0.000452 -0.001292 -0.000631 -0.001540 -0.001262 -0.000300 -0.000585 -0.000344 -0.020611 -0.003264 0.000608 -0.000870 0.000379 -0.000199 -0.004796 -0.005897 -0.228930 0.014476 0.029124 0.001146 -0.332120 0.008826 0.005200 -0.000158 -0.001355 0.001728 0.003099 0.001838 0.001454 0.002079 0.000408 0.001765 -0.000623 -0.000144 0.002225 -0.000690 -0.000773 0.000251 0.000222 -0.000445 -0.000295 0.015271 -0.022158 -0.000856 0.000594 -0.000370 -0.000012 0.004991 -0.008328 0.380563 -0.022569 -0.012679 0.000025 0.509121 0.013114 0.003651 0.003325 -0.000582 0.001646 -0.003625 -0.001618 -0.004432 -0.000255 -0.000038 -0.001458 -0.000579 0.000375 -0.000774 0.000552 0.000864 -0.001011 -0.000038 0.000309 0.000019 -0.021405 0.004420 -0.002387 -0.001136 -0.001045 0.000040 -0.002995 0.006744 -0.509876 -0.026761 0.013954 0.011527 -0.679128 0.022307 0.005018 0.002182 0.004688 -0.441 -0.1566 0.8838 0.761 -0.5872 0.2757 0.4758 0.7941 0.3781 -0.0031 -6.0E-4 0.0037 -1.637 -0.347 1.983 -0.584 -0.124 0.708 -0.546 -0.116 0.662 1 H 1 0.0436 0.9129 0.4058 0.8407 0.1859 -0.5086 0.5398 -0.3633 0.7594 -0.0053 -0.0012 0.0065 -0.706 -0.166 0.872 -0.252 -0.059 0.311 -0.235 -0.055 0.291 2 C 13 -0.3097 0.6714 0.6733 0.7852 0.5799 -0.2171 0.5362 -0.4614 0.7068 -0.0017 -0.0015 0.0032 -0.897 -0.826 1.723 -0.32 -0.295 0.615 -0.299 -0.276 0.575 3 H 1 0.9815 0.1149 -0.153 0.0039 0.7874 0.6164 0.1913 -0.6056 0.7724 -0.0034 -0.003 0.0064 -1.81 -1.626 3.436 -0.646 -0.58 1.226 -0.604 -0.542 1.146 4 H 1 -0.4545 -0.1205 0.8825 0.8275 0.3096 0.4684 -0.3297 0.9432 -0.041 -0.0094 -0.0048 0.0142 -1.259 -0.65 1.91 -0.449 -0.232 0.681 -0.42 -0.217 0.637 5 C 13 -0.1475 -0.1106 0.9829 0.5905 0.7874 0.1772 0.7935 -0.6065 0.0509 -0.0027 -0.0015 0.0042 -0.363 -0.196 0.558 -0.13 -0.07 0.199 -0.121 -0.065 0.186 6 C 13 0.0158 0.5523 0.8335 0.6007 0.6611 -0.4495 0.7993 -0.5078 0.3214 -0.0028 -0.0021 0.0048 -0.373 -0.277 0.65 -0.133 -0.099 0.232 -0.125 -0.092 0.217 7 C 13 0.5563 0.4995 0.6641 -0.4991 -0.4381 0.7476 -0.6644 0.7474 -0.0055 -0.002 -3.0E-4 0.0023 -0.271 -0.041 0.312 -0.097 -0.015 0.111 -0.09 -0.014 0.104 8 C 13 -0.0616 -0.6601 0.7487 0.1775 0.7309 0.659 0.9822 -0.1735 -0.0722 -0.0013 -6.0E-4 0.0019 -0.173 -0.08 0.253 -0.062 -0.029 0.09 -0.058 -0.027 0.085 9 C 13 -0.4057 0.2096 0.8896 0.3487 0.9352 -0.0614 0.8449 -0.2853 0.4525 -0.0021 -0.0017 0.0038 -1.102 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5.29552 5.32738 5.33086 5.35032 5.35840 5.37179 5.39419 5.43575 5.46908 5.51748 5.52446 5.56573 5.58327 5.59089 5.60549 5.61479 5.63732 5.64429 5.64696 5.65906 5.69450 5.76855 5.77260 5.78250 5.84081 5.88310 5.96013 6.04519 6.07488 6.08581 6.30339 6.44456 6.55337 6.65437 6.80033 6.85652 7.07653 7.11872 22.65217 22.77092 22.89772 22.95013 23.08522 23.13484 23.15907 23.19114 23.24976 23.36844 23.41405 23.53685 23.62899 23.66862 24.04724 43.91189 2-A. -3.2156 -2.5364 -0.0409 4.0958 -81.0330 -101.8243 -91.0374 -1.1744 -1.4602 4.8811 10.2652 -10.5260 0.2608 -1.1744 -1.4602 4.8811 -3.3993 -26.6721 2.2169 -24.2084 22.1589 -8.4212 -0.5966 3.1971 1.4754 6.8398 -2446.8884 -1592.9762 -806.4444 32.3135 -53.8757 -12.4956 27.6524 -5.2042 15.3708 -652.2090 -555.1935 -380.3044 37.3264 -12.1677 -9.1052 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 FUNES 2024-11-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.7297402 S2=0.762784 S2-1=0. S2A=0.750085 RMSD=3.857e-09 Dipole=0.3117909,0.3022805,-1.5517826 Quadrupole=0.5058752,1.4936379,-1.9995131,4.4259378,-7.1580811,0.8973144 PG=C01 [X(C15H17O1)] 0 -1.6264406227 1.3167690295 -3.2564097675 0 -3.0747866754 3.6099971256 -0.0621947364 0 -3.7314570966 4.0694152486 0.6824860145 0 -2.4851835571 4.2810395875 -0.6930909589 0 -2.9980744633 2.279899438 -0.2146676706 0 -3.7666786141 1.3367454515 0.6473655386 0 -4.0351300621 1.6277748567 1.9937838155 0 -4.2416871339 0.1270325529 0.1184197799 0 -4.7765160899 0.7474519599 2.7791140647 0 -3.6403926679 2.5448892615 2.436761509 0 -4.9847682236 -0.7537657812 0.9035108711 0 -4.0328973385 -0.1212212477 -0.925390244 0 -5.2572823948 -0.4456809674 2.2365044517 0 -4.9712505005 0.9899923654 3.8266906806 0 -5.3526043376 -1.6870163508 0.4701407043 0 -5.8353715514 -1.1372184402 2.8541264443 0 -2.1044386195 1.6741994853 -1.2510028662 0 -2.3434223421 1.7761139649 -2.5676012856 0 -3.5147479319 2.4379220316 -3.2240150147 0 -4.2744778525 2.7706521607 -2.5036766267 0 -3.1890232073 3.3169670832 -3.8053355208 0 -3.9889589556 1.7490392076 -3.9418134992 0 -0.886859326 0.9464893211 -0.671946894 0 -1.2476671738 0.340326398 0.1750194358 0 0.0324700026 1.9851597261 -0.1135074463 0 0.5933674656 2.613872341 -0.8140300107 0 0.1846513376 2.2299343932 1.2879945508 0 0.8795529459 3.0544589787 1.5641609801 0 -0.3956660995 1.5886538063 2.1644903981 0 -0.1500962789 0.0333178155 -1.6516919018 0 0.303888237 0.5990522941 -2.4797965825 0 0.6575558402 -0.5034022272 -1.1321315247 0 -0.8375597125 -0.7127178697 -2.0784226884 Gaussian 16 8-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.6264,1.3168,-3.2564;-3.0748,3.61,-.0622;-3.7315,4.0694,.6825;-2.4852,4.281,-.6931;-2.9981,2.2799,-.2147;-3.7667,1.3367,.6474;-4.0351,1.6278,1.9938;-4.2417,.127,.1184;-4.7765,.7475,2.7791;-3.6404,2.5449,2.4368;-4.9848,-.7538,.9035;-4.0329,-.1212,-.9254;-5.2573,-.4457,2.2365;-4.9713,.99,3.8267;-5.3526,-1.687,.4701;-5.8354,-1.1372,2.8541;-2.1044,1.6742,-1.251;-2.3434,1.7761,-2.5676;-3.5147,2.4379,-3.224;-4.2745,2.7707,-2.5037;-3.189,3.317,-3.8053;-3.989,1.749,-3.9418;-.8869,.9465,-.6719;-1.2477,.3403,.175;.0325,1.9852,-.1135;.5934,2.6139,-.814;.1847,2.2299,1.288;.8796,3.0545,1.5642;-.3957,1.5887,2.1645;-.1501,.0333,-1.6517;.3039,.5991,-2.4798;.6576,-.5034,-1.1321;-.8376,-.7127,-2.0784; chk=alk_rad_iso_ts1_relax.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_iso_ts1_relax.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1049.8194979127 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) -0.0370220764 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 4.190419 0.000000 5.246242 1.093997 0.000000 4.011850 1.093599 1.868206 0.000000 3.472923 1.341004 2.131924 2.120497 0.000000 4.452020 2.479892 2.733122 3.479644 1.491105 0.000000 5.784725 3.013057 2.788069 4.081843 2.525472 1.403427 0.000000 4.432207 3.677679 4.015082 4.582535 2.508457 1.403147 2.410785 0.000000 6.831884 4.377566 4.064903 5.458265 3.804468 2.431335 1.393329 2.783928 0.000000 6.162506 2.774734 2.325931 3.760944 2.740961 2.162752 1.092312 3.403277 2.153779 0.000000 5.733273 4.860354 4.988258 5.843486 3.794786 2.433021 2.786080 1.394397 2.411413 3.878057 0.000000 3.645888 3.947793 4.498618 4.672182 2.709495 2.161041 3.403024 1.093052 3.876972 4.308859 2.156629 0.000000 6.816256 5.147410 5.012904 6.213610 4.305932 2.815014 2.419047 2.417792 1.396112 3.405576 1.395010 3.406167 0.000000 7.839952 5.058105 4.572303 6.118819 4.678660 3.417505 2.154678 3.876627 1.092778 2.474023 3.403800 4.969666 2.161403 0.000000 6.065822 5.790526 5.984122 6.722567 4.663603 3.419021 3.878797 2.156065 3.404390 4.970744 1.092735 2.478073 2.161028 4.310248 0.000000 7.815101 6.217862 6.020923 7.291367 5.398560 3.907657 3.409728 3.409142 2.163050 4.306976 2.162282 4.308818 1.092643 2.493514 2.493738 0.000000 2.092342 2.470254 3.481756 2.692925 1.496479 2.545726 3.776025 2.972688 4.923485 4.088626 4.339728 2.654903 5.157230 5.871092 4.981033 6.219005 0.000000 1.095225 3.189841 4.212949 3.131858 2.493725 3.543263 4.867249 3.679346 5.963678 5.226547 5.042382 3.025073 6.042051 6.957761 5.502393 7.076464 1.341988 0.000000 2.196301 3.400652 4.239043 3.295855 3.057465 4.032821 5.305899 4.128017 6.362964 5.663181 5.420729 3.478702 6.416297 7.343729 5.834348 7.423660 2.542641 1.496954 0.000000 3.113276 2.846857 3.483287 2.959910 2.666384 3.499002 4.646569 3.723599 5.679195 4.986077 4.953278 3.303374 5.812058 6.612850 5.465963 6.812774 2.735045 2.173055 1.098538 0.000000 2.596878 3.756331 4.582680 3.333301 3.742308 4.907292 6.099103 5.165234 7.244137 6.305840 6.478333 4.563699 7.412088 8.175510 6.928249 8.437497 3.224845 2.149710 1.103064 1.780727 0.000000 2.497625 4.398900 5.180212 4.384811 3.892978 4.613021 5.937015 4.379529 6.840635 6.437476 5.543721 3.549453 6.678103 7.867065 5.755984 7.610816 3.285952 2.144058 1.102121 1.787023 1.765480 0.000000 2.713584 3.500442 4.436090 3.697880 2.538566 3.191590 4.181134 3.542747 5.203736 4.449820 4.708056 3.331936 5.431190 6.076338 5.308728 6.423613 1.532112 2.530486 3.955151 4.261310 4.553817 4.578115 0.000000 3.587703 3.753050 4.509195 4.220697 2.641538 2.749796 3.568666 3.002141 4.404524 3.962412 3.961523 3.030088 4.576521 5.255649 4.587780 5.514325 2.132326 3.283920 4.592711 4.716299 5.335961 5.142710 1.102256 0.000000 3.616153 3.506818 4.375486 3.456235 3.046523 3.928473 4.594972 4.666353 5.746784 4.506339 5.805921 4.650076 6.277979 6.446141 6.544047 7.279262 2.440691 3.422154 4.739515 4.987956 5.077531 5.557299 1.495278 2.104157 0.000000 3.546159 3.874645 4.802320 3.503077 3.656396 4.772497 5.502654 5.516483 6.725315 5.338270 6.738437 5.375450 7.273014 7.425513 7.449921 8.297876 2.889998 3.521589 4.766088 5.155134 4.873267 5.615041 2.234150 3.088145 1.095727 0.000000 4.976498 3.788340 4.368780 3.906373 3.519976 4.101366 4.320566 5.038112 5.388355 4.006223 5.981070 5.311753 6.137852 5.879265 6.831734 7.073271 3.463421 4.632788 5.838411 5.878178 6.205266 6.708292 2.576186 2.619326 1.430833 2.175538 0.000000 5.704163 4.311665 4.803010 4.233337 4.335916 5.037710 5.135573 6.073475 6.228122 4.631523 7.023482 6.357278 7.096744 6.604011 7.906848 8.020248 4.328333 5.393811 6.528141 6.572053 6.741937 7.464736 3.544563 3.717700 2.162295 2.435531 1.113102 0.000000 5.565509 4.027610 4.413391 4.447561 3.593152 3.705246 3.643675 4.595065 4.503024 3.393636 5.304419 5.069565 5.270580 4.904822 6.178355 6.123428 3.820054 5.120702 6.283782 6.183372 6.813863 7.086919 2.949411 2.498444 2.351551 3.301643 1.231363 2.033510 0.000000 2.530209 4.885995 5.879168 4.941122 3.901685 4.479314 5.561050 4.459057 6.445602 5.933432 5.524728 3.953168 6.436681 7.360124 5.876037 7.348123 2.583118 2.947356 4.424387 5.022888 4.965442 4.788029 1.528595 2.153089 2.491792 2.813126 3.684961 4.530914 4.128271 0.000000 2.201003 5.130890 6.190918 4.952602 4.342697 5.185832 6.316508 5.256975 7.313595 6.596679 6.422365 4.662905 7.366246 8.231142 6.776736 8.316002 2.909624 2.898523 4.303172 5.067332 4.620016 4.678515 2.192467 3.085824 2.755773 2.630224 4.107340 4.765921 4.799801 1.100870 0.000000 3.611402 5.656430 6.592946 5.741119 4.685311 5.111419 6.027816 5.095479 6.811139 6.364074 6.003528 4.710537 6.807081 7.648765 6.331686 7.645265 3.519189 4.032696 5.516836 6.076638 6.044618 5.878597 2.167758 2.459755 2.760664 3.134120 3.681274 4.469637 4.043970 1.100142 1.776707 0.000000 2.475642 5.268418 6.234265 5.437961 4.134872 4.495549 5.682009 4.137557 6.422082 6.233359 5.108126 3.448120 6.182544 7.406550 5.275420 7.034797 2.826125 2.949780 4.290251 4.911936 4.974934 4.411779 2.175678 2.520931 3.449114 3.835680 4.586598 5.514391 4.847050 1.100579 1.784585 1.781755 0.000000 C15H17O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,30,2,18,13,9,11,7,8,25,27,23,5,6,17,29/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;s17;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.7515,-1.9781,-.7455;-.3402,-.3589,2.275;.479,-.1847,2.9789;-1.3466,-.4583,2.6912;-.1298,-.4626,.9547;1.225,-.304,.3522;2.171,.5773,.8981;1.5811,-1.0448,-.785;3.4415,.6952,.3383;1.9011,1.1933,1.7588;2.8528,-.9282,-1.3449;.8533,-1.7282,-1.2301;3.789,-.0594,-.7837;4.1627,1.3902,.7753;3.113,-1.5202,-2.2258;4.7842,.0365,-1.2244;-1.2639,-.7168,.012;-1.9219,-1.8854,-.0366;-1.6353,-3.1169,.7648;-.7202,-3.0299,1.3664;-2.472,-3.3392,1.4484;-1.5369,-3.9902,.0997;-1.6143,.4823,-.875;-.6627,.8953,-1.2476;-2.2355,1.5222,.0018;-3.2518,1.3496,.3732;-1.5551,2.7106,.4165;-2.1249,3.3845,1.0949;-.4131,3.007,.0642;-2.514,.165,-2.0694;-3.5122,-.1756,-1.7538;-2.6487,1.064,-2.6891;-2.0634,-.6189,-2.6969; 0.6502858 0.4317370 0.3466737 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= 825 825 825 825 825 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.457777397847 -656.472809493142 -0.015032095295 -656.471695934505 0.001113558637 -656.473354913336 -0.001658978831 -656.473387708018 -0.000032794682 -656.473390731016 -0.000003022997 -656.473391858076 -0.000001127061 -656.473392365346 -0.000000507270 -656.473392495875 -0.000000130530 -656.473392514604 -0.000000018729 -656.473392518905 -0.000000004300 -656.473392519604 -0.000000000700 -656.473392519834 -0.000000000230 -656.473392519905 -0.000000000070 -656.473392519934 -0.000000000030 -656.473392519966 -0.000000000031 -656.473392520 16 0.7656 6.527684451065e+02 -3.625851533153e+03 1.266830928429e+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. 0.7656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 -0.00004 -0.00011 0.00013 0.00022 -0.00028 -0.00079 0.00047 0.00038 -0.00012 -0.00001 -0.00006 -0.00002 0.00011 0.00001 0.00001 -0.00003 0.03402 0.00158 0.00105 0.00004 0.00117 0.00022 -0.01783 0.00086 0.04895 -0.01084 -0.03484 -0.00047 0.02679 0.02081 -0.00032 -0.00031 0.00240 -0.16965 -0.12306 0.57006 0.98068 -0.31145 -0.88425 0.52920 0.42733 -0.13166 -0.04540 -0.06625 -0.08081 0.12222 0.04615 0.03711 -0.11400 38.24299 1.77764 1.17753 0.19594 5.24874 0.97792 -20.04294 3.84115 55.03208 -48.45174 -39.16203 -2.08747 -16.23770 23.39931 -1.45186 -1.37654 10.71640 -0.06053 -0.04391 0.20341 0.34993 -0.11113 -0.31552 0.18883 0.15248 -0.04698 -0.01620 -0.02364 -0.02883 0.04361 0.01647 0.01324 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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) GINC-NODO02 FUNES 2024-11-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.4733925 S2=0.765607 S2-1=0. 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