Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 31-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 196.15989999999994 0 2 AuxInfo=1/0/N:15,8,30,12,26,22,24,20,21,3,5,2,14,19,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.7149,4.1571,-2.1954;-1.1159,2.0017,-2.5605;-1.081,3.5797,-2.9324;-.0586,3.994,-2.8659;-1.6141,3.8747,-4.3105;-1.2761,4.8356,-4.7692;-2.3844,3.1553,-4.8989;-.8596,2.0637,-.9696;-1.5704,2.7909,-.4762;-1.0008,1.0509,-.5237;.1754,2.3677,-.7651;-.9697,.0859,-4.2109;-.5964,1.2672,-3.1487;1.0923,1.0608,-3.1442;-2.3311,-.2451,-4.737;-3.0014,.6365,-4.8037;-2.2621,-.6757,-5.7527;-2.8178,-1.0166,-4.1081;1.7809,2.2393,-3.774;2.7353,3.0057,-3.0777;1.4231,2.6517,-5.069;3.3197,4.1276,-3.6633;3.0055,2.7204,-2.0557;2.0088,3.7723,-5.6554;.671,2.0827,-5.62;2.9584,4.5162,-4.9541;4.0542,4.7095,-3.1013;1.7172,4.0683,-6.666;3.4114,5.4,-5.4095;1.7465,.2682,-2.2843;2.8297,.3757,-2.1002;1.2191,-.5409,-1.7502;-2.3122,1.9044,-2.5186; /usr/local/CompChem/Gaussian/g16/g16 Output=RAld_Eny_CPh_p_opt.log chk=RAld_Eny_CPh_p_opt.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 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 5 5 8 8 8 12 12 13 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 3 3 8 13 33 4 5 6 7 9 10 11 13 15 14 19 30 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 1.1307 1.6216 1.6126 1.0749 1.201 1.1051 1.5068 1.1171 1.2071 1.1303 1.1156 1.0979 1.6319 1.4966 1.7012 1.5032 1.34 1.1094 1.1053 1.1079 1.4082 1.4054 1.3939 1.095 1.3938 1.0923 1.3956 1.0927 1.3953 1.0927 1.0925 1.104 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 3 8 8 13 1 1 1 2 2 4 3 3 6 2 2 2 9 9 10 13 2 2 12 13 13 19 12 12 12 16 16 17 14 14 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 14 14 31 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 8 8 8 8 8 8 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 8 13 33 13 33 33 2 4 5 4 5 5 6 7 7 9 10 11 10 11 11 15 12 14 14 19 30 30 16 17 18 17 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 32 100.687 121.9377 96.2127 119.2964 97.3009 116.4358 109.593 106.7385 107.3281 111.7728 113.1208 107.9956 115.9062 123.7076 120.3646 110.8163 109.8333 110.1322 109.2698 109.477 107.2375 126.6594 137.753 124.1385 98.1064 111.0077 123.9208 120.5933 113.2614 110.6324 110.7329 106.9829 108.789 106.1253 122.0045 119.967 117.9326 120.9604 119.1402 119.8915 121.1076 119.16 119.7321 120.2736 119.6279 120.0942 120.2085 119.66 120.1308 119.5106 120.2294 120.259 121.8961 120.726 117.3582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 13 13 13 33 33 33 3 3 3 13 13 13 33 33 33 3 3 8 8 33 33 1 1 2 2 4 4 15 15 13 13 13 2 2 12 12 13 13 30 30 13 13 19 19 14 14 21 21 14 14 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 13 13 15 15 15 14 14 14 14 19 19 19 19 30 30 30 30 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 12 14 12 14 12 14 6 7 6 7 6 7 2 14 16 17 18 19 30 19 30 20 21 20 21 31 32 31 32 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 -46.6259 71.4969 -166.3442 178.5907 -63.2866 58.8723 52.0376 170.1604 -67.6807 50.9776 171.8049 -70.3076 -172.7054 -51.8781 66.0095 -46.7931 74.0342 -168.0782 -107.1697 73.4907 125.9366 -53.403 9.7242 -169.6154 81.1492 -97.1619 -157.8417 23.8471 -33.5948 148.094 3.8736 -176.6785 30.7076 150.8118 -91.8111 -68.2597 87.9804 112.1888 -91.5711 121.8752 -54.4879 -35.2699 148.367 -161.3959 20.2569 -7.3052 174.3477 -177.3035 1.6756 -0.8696 178.1096 177.4749 -2.355 0.9655 -178.8644 0.4478 179.6897 -178.5238 0.7182 -0.6389 179.6454 179.19 -0.5257 -0.0927 179.5375 -179.3311 0.299 0.1863 -179.4438 179.9007 0.2707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00167 0.00238 0.00239 0.00577 0.00837 0.01308 0.01826 0.01848 0.02005 0.02083 0.02093 0.02144 0.02155 0.02161 0.02166 0.02192 0.02261 0.02887 0.03269 0.03347 0.03952 0.04879 0.04987 0.05261 0.05379 0.05470 0.05693 0.08040 0.08558 0.09797 0.09918 0.12645 0.14717 0.15334 0.15519 0.15921 0.15932 0.15987 0.15995 0.16000 0.16001 0.16003 0.16006 0.16034 0.16168 0.16498 0.17288 0.18478 0.20263 0.20761 0.21865 0.21998 0.22049 0.22340 0.22934 0.23469 0.23637 0.24132 0.24885 0.25741 0.28458 0.30200 0.30552 0.30609 0.31804 0.31844 0.32034 0.32358 0.32697 0.32856 0.33061 0.33104 0.33277 0.33293 0.33625 0.33903 0.34248 0.34505 0.34506 0.34521 0.34739 0.36357 0.41373 0.41673 0.44380 0.45612 0.45991 0.46708 0.56974 0.59007 0.72227 1.00767 -1.19436938e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.09265 2.89307 2.89179 2.90610 2.07931 2.08200 2.83484 2.11285 2.28197 2.08125 2.08023 2.08198 2.49832 2.77663 2.83955 2.82032 2.53366 2.08780 2.08259 2.08217 2.65053 2.65172 2.63545 2.06515 2.63347 2.06472 2.63689 2.06500 2.63790 2.06499 2.06467 2.06820 2.06634 1.92731 1.98390 1.86963 1.93094 1.88664 1.86073 1.91026 1.82691 1.82810 1.96688 2.02065 1.89614 1.99869 2.18526 2.09852 1.92833 1.93906 1.94490 1.88547 1.88085 1.88294 2.45559 2.12863 2.06445 2.08954 2.04898 2.11346 2.12074 1.92846 1.93885 1.94573 1.87192 1.90100 1.87543 2.11432 2.10017 2.06868 2.10670 2.08563 2.09061 2.10796 2.08388 2.09134 2.09863 2.08872 2.09579 2.09773 2.08907 2.09638 2.08665 2.09822 2.09830 2.12126 2.11203 2.04984 -0.90766 1.11748 -2.96798 -3.08964 -1.06450 1.13323 1.14290 -3.11515 -0.91743 1.03667 3.12910 -1.05377 -3.03471 -0.94228 1.15803 -1.00337 1.08906 -3.09381 -1.99469 1.18315 2.10846 -0.99689 0.06112 -3.04423 1.24949 -1.85137 -2.92839 0.25394 -0.69516 2.48716 0.08237 -3.09597 0.29536 2.37078 -1.82119 -1.28875 1.85600 1.88825 -1.25019 2.42712 -0.70810 -0.71764 2.43032 3.10689 -0.02272 -0.03141 3.12216 -3.13906 -0.02135 -0.00372 3.11399 3.14118 -0.00009 0.00579 -3.13548 0.00155 3.13288 -3.11609 0.01524 -0.00570 3.13773 3.13557 -0.00418 -0.00135 3.13543 -3.13263 0.00415 0.00340 -3.13338 -3.14004 0.00636 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -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 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00004 0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 0.00001 -0.00003 0.00025 0.00026 0.00026 0.00005 0.00005 0.00009 0.00010 -0.00004 -0.00004 -0.00004 -0.00005 -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 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 2.09265 2.89307 2.89179 2.90610 2.07931 2.08200 2.83484 2.11285 2.28197 2.08125 2.08023 2.08198 2.49832 2.77663 2.83955 2.82032 2.53366 2.08780 2.08259 2.08218 2.65053 2.65172 2.63545 2.06515 2.63347 2.06472 2.63689 2.06500 2.63790 2.06499 2.06467 2.06819 2.06634 1.92730 1.98391 1.86963 1.93093 1.88664 1.86073 1.91027 1.82691 1.82809 1.96687 2.02064 1.89614 1.99870 2.18526 2.09851 1.92833 1.93905 1.94490 1.88547 1.88085 1.88294 2.45558 2.12862 2.06447 2.08954 2.04898 2.11347 2.12074 1.92844 1.93886 1.94574 1.87193 1.90100 1.87543 2.11433 2.10016 2.06868 2.10670 2.08563 2.09061 2.10796 2.08388 2.09134 2.09863 2.08872 2.09579 2.09773 2.08907 2.09639 2.08665 2.09822 2.09831 2.12125 2.11203 2.04984 -0.90764 1.11750 -2.96796 -3.08962 -1.06448 1.13324 1.14291 -3.11514 -0.91741 1.03666 3.12909 -1.05378 -3.03472 -0.94228 1.15803 -1.00338 1.08906 -3.09382 -1.99472 1.18315 2.10842 -0.99688 0.06108 -3.04422 1.24945 -1.85141 -2.92842 0.25390 -0.69520 2.48712 0.08238 -3.09600 0.29561 2.37104 -1.82093 -1.28870 1.85605 1.88834 -1.25009 2.42708 -0.70815 -0.71768 2.43027 3.10689 -0.02272 -0.03141 3.12217 -3.13906 -0.02135 -0.00372 3.11399 3.14118 -0.00008 0.00579 -3.13547 0.00155 3.13288 -3.11609 0.01524 -0.00570 3.13774 3.13556 -0.00419 -0.00134 3.13544 -3.13263 0.00415 0.00340 -3.13338 -3.14004 0.00636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000592 0.000098 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.993165e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 5 5 8 8 8 12 12 13 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 3 3 8 13 33 4 5 6 7 9 10 11 13 15 14 19 30 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 1.1074 1.5309 1.5303 1.5378 1.1003 1.1017 1.5001 1.1181 1.2076 1.1014 1.1008 1.1017 1.3221 1.4693 1.5026 1.4925 1.3408 1.1048 1.1021 1.1018 1.4026 1.4032 1.3946 1.0928 1.3936 1.0926 1.3954 1.0928 1.3959 1.0927 1.0926 1.0944 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 3 8 8 13 1 1 1 2 2 4 3 3 6 2 2 2 9 9 10 13 2 2 12 13 13 19 12 12 12 16 16 17 14 14 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 14 14 31 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 8 8 8 8 8 8 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 8 13 33 13 33 33 2 4 5 4 5 5 6 7 7 9 10 11 10 11 11 15 12 14 14 19 30 30 16 17 18 17 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 32 110.4264 113.6694 107.122 110.6345 108.0967 106.6117 109.4501 104.6741 104.7421 112.6936 115.7747 108.6407 114.5166 125.2063 120.2362 110.485 111.0997 111.4345 108.0295 107.7647 107.8847 140.6949 121.9616 118.2844 119.7216 117.3977 121.0925 121.5095 110.4926 111.088 111.4824 107.253 108.9191 107.4544 121.1416 120.3308 118.5267 120.7048 119.498 119.7831 120.7775 119.3974 119.8251 120.2425 119.6749 120.08 120.1912 119.6947 120.114 119.5564 120.219 120.224 121.5391 121.0105 117.447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 13 13 13 33 33 33 3 3 3 13 13 13 33 33 33 3 3 8 8 33 33 1 1 2 2 4 4 15 15 13 13 13 2 2 12 12 13 13 30 30 13 13 19 19 14 14 21 21 14 14 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 13 13 15 15 15 14 14 14 14 19 19 19 19 30 30 30 30 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 12 14 12 14 12 14 6 7 6 7 6 7 2 14 16 17 18 19 30 19 30 20 21 20 21 31 32 31 32 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 -52.005 64.0269 -170.0528 -177.0232 -60.9913 64.929 65.4831 -178.485 -52.5647 59.397 179.2844 -60.3765 -173.876 -53.9886 66.3505 -57.4888 62.3986 -177.2623 -114.2872 67.7894 120.8061 -57.1173 3.5019 -174.4215 71.5905 -106.0758 -167.7843 14.5495 -39.8299 142.5039 4.7194 -177.3863 16.9228 135.8357 -104.3466 -73.84 106.3408 108.1886 -71.6305 139.0638 -40.5713 -41.1178 139.2471 178.0117 -1.3019 -1.7999 178.8865 -179.8547 -1.223 -0.2132 178.4185 179.9765 -0.005 0.332 -179.6496 0.0889 179.5007 -178.5389 0.873 -0.3267 179.779 179.6548 -0.2396 -0.0771 179.6472 -179.4865 0.2377 0.195 -179.5293 -179.9111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0273565609 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 0 196.15989999999994 AuxInfo=1/0/N:15,8,30,12,26,22,24,20,21,3,5,2,14,19,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.7149,4.1571,-2.1954;-1.1159,2.0017,-2.5605;-1.081,3.5797,-2.9324;-.0586,3.994,-2.8659;-1.6141,3.8747,-4.3105;-1.2761,4.8356,-4.7692;-2.3844,3.1553,-4.8989;-.8595,2.0637,-.9696;-1.5704,2.7909,-.4762;-1.0008,1.0509,-.5237;.1754,2.3677,-.7651;-.9697,.086,-4.2109;-.5964,1.2672,-3.1487;1.0923,1.0608,-3.1442;-2.3311,-.2451,-4.737;-3.0014,.6365,-4.8037;-2.2621,-.6757,-5.7527;-2.8178,-1.0166,-4.1081;1.7809,2.2393,-3.774;2.7353,3.0057,-3.0777;1.4231,2.6517,-5.069;3.3197,4.1276,-3.6633;3.0055,2.7204,-2.0557;2.0088,3.7723,-5.6554;.671,2.0827,-5.62;2.9584,4.5162,-4.9541;4.0542,4.7095,-3.1013;1.7172,4.0683,-6.666;3.4113,5.4,-5.4095;1.7465,.2682,-2.2843;2.8297,.3757,-2.1002;1.2192,-.5409,-1.7502;-2.3122,1.9044,-2.5186; 0.000000 2.266694 0.000000 1.130715 1.621620 0.000000 1.794304 2.276039 1.105104 0.000000 2.136287 2.611298 1.506760 2.126133 0.000000 2.697679 3.596542 2.233631 2.411015 1.117125 0.000000 2.959907 2.899719 2.397118 3.200883 1.207111 2.017032 0.000000 2.572254 1.612592 2.489975 2.821993 3.874358 4.721645 4.353908 0.000000 2.200634 2.274520 2.625751 3.073040 3.984726 4.764121 4.511714 1.130277 0.000000 3.599005 2.250704 3.493293 3.877555 4.763365 5.694193 5.048323 1.115570 1.831463 0.000000 2.969959 2.241570 2.782876 2.666971 4.247665 4.922358 4.925553 1.097917 1.819473 1.782082 0.000000 4.603441 2.532825 3.721948 4.232199 3.844396 4.792120 3.449000 3.798619 4.650267 3.811484 4.288453 0.000000 3.242120 1.074874 2.372578 2.793628 3.030567 3.977602 3.134529 2.334982 3.226817 2.664762 2.736433 1.631862 0.000000 4.285688 2.470187 3.333509 3.163093 4.074566 4.743249 4.421879 3.089364 4.147385 3.353798 2.865017 2.517935 1.701202 0.000000 5.120436 3.355917 4.410023 5.160899 4.203375 5.189135 3.404650 4.657207 5.286785 4.604519 5.374517 1.496633 2.796294 3.995286 0.000000 4.566520 3.232792 3.981468 4.866982 3.557202 4.539837 2.595037 4.617873 5.041431 4.742631 5.422101 2.186821 2.986797 4.437569 1.109419 0.000000 6.025726 4.321125 5.239928 5.915577 4.817189 5.684469 3.926858 5.687621 6.351071 5.649254 6.330801 2.151143 3.651038 4.590353 1.105305 1.780127 0.000000 5.625112 3.794943 5.052169 5.853343 5.041241 6.087809 4.268232 4.813851 5.407716 4.519309 5.620349 2.154407 3.327290 4.531369 1.107940 1.802813 1.769032 0.000000 4.288374 3.149640 3.270294 2.699445 3.806275 4.132314 4.410651 3.855812 4.733956 4.440080 3.412765 3.520442 2.643335 1.503202 4.899824 5.147744 5.362631 5.644466 0.000000 4.680633 4.013380 3.861908 2.971092 4.603448 4.722368 5.436021 4.272537 5.035166 4.929774 3.508262 4.851407 3.758649 2.546862 6.244180 6.442185 6.758833 6.933774 1.408224 0.000000 4.513437 3.627925 3.420026 2.975021 3.360871 3.484967 3.844430 4.728807 5.483985 5.394235 4.490050 3.611793 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0.000000 2.167750 0.000000 1.107380 1.530948 0.000000 1.748789 2.204343 1.101746 0.000000 2.078979 2.567394 1.500135 2.126218 0.000000 2.556874 3.548614 2.211893 2.420443 1.118071 0.000000 2.974337 2.903807 2.407773 3.192579 1.207565 2.016945 0.000000 2.688199 1.530269 2.514118 2.830794 3.883489 4.724409 4.375868 0.000000 2.469532 2.175851 2.760110 3.185100 4.116654 4.879188 4.661564 1.101352 0.000000 3.714176 2.183197 3.480737 3.841318 4.726593 5.656882 5.019487 1.100813 1.781923 0.000000 3.025911 2.188096 2.782541 2.651049 4.237655 4.909697 4.923820 1.101736 1.779673 1.780596 0.000000 4.470086 2.503048 3.557161 4.033783 3.740069 4.732531 3.376682 3.558888 4.444049 3.500889 4.053784 0.000000 3.513858 1.537842 2.568873 2.872411 3.168559 4.106538 3.252790 2.522959 3.482583 2.735223 2.839654 1.322055 0.000000 4.217400 2.610131 3.243371 3.000973 3.969488 4.650262 4.323149 3.086007 4.134340 3.322863 2.835156 2.444489 1.502626 0.000000 5.048402 3.295602 4.301720 5.026206 4.181833 5.217662 3.429364 4.402875 5.078935 4.250675 5.134649 1.469332 2.629253 3.906572 0.000000 4.449452 3.041810 3.867459 4.760281 3.623455 4.676071 2.769715 4.241309 4.710377 4.247204 5.094380 2.125130 2.898835 4.343196 1.104817 0.000000 5.794984 4.187199 4.984273 5.649678 4.583151 5.507229 3.683124 5.404280 6.099688 5.306957 6.063566 2.130427 3.367412 4.463481 1.102061 1.776909 0.000000 5.734520 3.862062 5.078141 5.814363 5.142093 6.214260 4.429153 4.675034 5.324826 4.266936 5.464296 2.135126 3.250213 4.459743 1.101839 1.795568 1.776804 0.000000 4.261905 3.332593 3.268501 2.647942 3.751263 4.087420 4.330799 3.958104 4.851036 4.491468 3.510905 3.480935 2.559144 1.492450 4.859486 5.163713 5.226721 5.610510 0.000000 4.797231 4.254906 3.998396 3.084023 4.664263 4.784425 5.453347 4.505948 5.294399 5.101113 3.750896 4.800378 3.755591 2.521869 6.207127 6.474979 6.621029 6.903641 1.402600 0.000000 4.435701 3.775754 3.398027 2.937329 3.278998 3.431502 3.714940 4.793624 5.590561 5.399546 4.557875 3.622018 3.026331 2.512293 4.766890 4.987196 4.888023 5.694855 1.403229 2.411682 0.000000 5.417622 5.301786 4.703858 3.694846 5.112584 4.924481 5.978156 5.662466 6.329588 6.370156 4.910797 5.895838 4.910352 3.803298 7.230803 7.426511 7.528937 8.027641 2.431023 1.394619 2.785060 0.000000 5.088953 4.455027 4.408480 3.515172 5.335620 5.550695 6.146354 4.333908 5.112198 4.822288 3.412970 5.158647 4.043858 2.732175 6.602852 6.902088 7.135706 7.164747 2.161262 1.092832 3.403767 2.157157 0.000000 5.102125 4.926329 4.207067 3.575220 3.892181 3.626666 4.450975 5.894702 6.580377 6.611889 5.552430 4.983154 4.377878 3.796642 6.039420 6.172571 6.060707 7.014730 2.431538 2.786394 1.393573 2.411917 3.879036 0.000000 4.482614 3.613474 3.408486 3.298508 2.988228 3.329630 3.067685 4.863699 5.659611 5.378099 4.868904 2.979999 2.745830 2.714133 3.921090 4.151012 3.908608 4.912200 2.160553 3.402898 1.092602 3.877653 4.307683 2.156476 0.000000 5.558469 5.589685 4.797967 3.913817 4.782085 4.404861 5.551113 6.272444 6.910587 7.035328 5.705045 5.976568 5.167043 4.306029 7.164504 7.301356 7.294034 8.080843 2.813609 2.419161 2.418092 1.395384 3.407301 1.395916 3.406724 0.000000 6.105759 6.139904 5.516779 4.448809 6.029090 5.772891 6.966030 6.305544 6.901318 7.013576 5.437648 6.888358 5.845067 4.676461 8.250601 8.438351 8.588466 9.010138 3.417274 2.155932 3.877767 1.092753 2.478489 3.404484 4.970351 2.160950 0.000000 5.606161 5.557026 4.752059 4.276585 4.094814 3.681887 4.484699 6.678969 7.313560 7.405492 6.450699 5.450488 5.033971 4.666601 6.310886 6.384442 6.172566 7.345643 3.417806 3.879123 2.155199 3.404632 4.971759 1.092745 2.478310 2.161784 4.310656 0.000000 6.329860 6.580911 5.661150 4.773307 5.524739 4.968451 6.303927 7.264797 7.835245 8.070087 6.681516 7.010709 6.227511 5.398591 8.145845 8.240659 8.217247 9.093814 3.906179 3.410004 3.409026 2.162284 4.309354 2.162816 4.309129 1.092578 2.492987 2.494162 0.000000 5.272709 3.546157 4.405814 4.129967 5.270952 5.969495 5.589413 3.547728 4.631721 3.443405 3.159480 3.151314 2.477160 1.340754 4.563646 5.169314 5.148939 4.846500 2.473185 3.032834 3.645746 4.390975 2.818277 4.833929 3.899809 5.140260 5.083062 5.755300 6.211455 0.000000 6.028781 4.503422 5.175350 4.705496 6.034971 6.603606 6.446696 4.405808 5.445588 4.351819 3.809065 4.160331 3.486655 2.128505 5.582910 6.217083 6.079910 5.875497 2.714794 2.831006 3.947895 4.090719 2.440137 4.929115 4.405347 4.992725 4.626623 5.906868 6.002194 1.094442 0.000000 5.630760 3.698683 4.849440 4.769890 5.767013 6.593028 5.954419 3.508521 4.573214 3.067221 3.327329 3.126804 2.702904 2.122237 4.364593 5.030887 5.046607 4.398445 3.476522 4.091695 4.563106 5.465695 3.782235 5.826185 4.641511 6.208347 6.133498 6.699077 7.286429 1.093459 1.869937 0.000000 2.495869 1.100324 2.132227 3.077998 2.736738 3.818336 2.687556 2.144407 2.468734 2.509713 3.076117 2.553990 2.131473 3.495161 2.819245 2.290345 3.769065 3.310104 4.290331 5.311300 4.533403 6.322045 5.545070 5.684915 4.143347 6.487094 7.192354 6.173446 7.450882 4.369961 5.397725 4.336113 0.000000 0.7384377 0.4218112 0.3658582 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 1.0625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.00105 0.07373 -0.12941 0.00164 0.00646 -0.00183 0.00035 -0.09626 -0.00060 0.00139 0.00138 0.80638 -0.05137 0.03366 0.02333 0.01891 0.01173 0.01431 -0.00937 0.00040 0.00053 0.00010 0.00003 0.00040 0.00009 -0.00037 -0.00002 -0.00001 0.00005 -0.00639 -0.00036 -0.00012 -0.00461 4.68585 82.88489 -145.48565 7.31931 7.26104 -8.18938 -0.21093 -108.21837 -2.69066 6.20807 6.18872 906.52137 -57.74572 37.84477 26.22780 84.52383 52.42529 63.97708 -10.52835 0.45230 0.59702 0.11087 0.14110 0.44843 0.41469 -0.41037 -0.08266 -0.05560 0.23506 -7.18517 -1.58883 -0.53240 -20.60981 1.67203 29.57539 -51.91290 2.61171 2.59092 -2.92217 -0.07526 -38.61501 -0.96009 2.21519 2.20829 323.46937 -20.60511 13.50395 9.35873 30.16021 18.70665 22.82861 -3.75678 0.16139 0.21303 0.03956 0.05035 0.16001 0.14797 -0.14643 -0.02950 -0.01984 0.08387 -2.56385 -0.56693 -0.18997 -7.35409 1.56303 27.64742 -48.52879 2.44146 2.42202 -2.73168 -0.07036 -36.09776 -0.89751 2.07079 2.06433 302.38298 -19.26190 12.62366 8.74865 28.19412 17.48719 21.34046 -3.51188 0.15087 0.19914 0.03698 0.04707 0.14958 0.13833 -0.13688 -0.02757 -0.01855 0.07841 -2.39672 -0.52998 -0.17759 -6.87469 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 0.002229 -0.016840 0.075127 -0.008453 -0.000216 0.000716 -0.005806 0.047003 -0.000043 0.005283 -0.006217 0.116458 0.197943 0.027015 0.108430 0.015278 0.002324 0.018417 -0.001934 -0.001313 -0.002306 0.000060 -0.000637 0.000275 -0.000570 -0.000355 -0.000143 -0.000388 -0.000069 -0.015515 0.003002 -0.000682 -0.004406 -0.002065 0.009051 -0.140692 0.000247 0.009137 0.001574 0.015146 0.050641 0.001299 -0.004964 0.005894 -0.032355 -0.013196 -0.012430 -0.062339 -0.000655 -0.012395 -0.004098 0.002426 0.001049 0.005301 0.000638 0.000815 0.001577 0.008248 0.000487 0.000401 0.001274 0.000438 -0.000141 -0.002731 -0.005744 0.003079 -0.000165 0.007789 0.065565 0.008206 -0.008922 -0.002289 -0.009340 -0.097644 -0.001256 -0.000319 0.000323 -0.084103 -0.184747 -0.014585 -0.046091 -0.014623 0.010071 -0.014319 -0.000492 0.000264 -0.002995 -0.000698 -0.000178 -0.001852 -0.007677 -0.000132 -0.000258 -0.000887 -0.000370 0.015655 -0.000271 0.006425 0.001327 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 0.005598 0.020092 -0.005357 -0.006324 -0.000951 0.000264 -0.016271 -0.003720 0.005320 -0.000813 -0.003013 -0.432186 -0.055042 0.026703 0.003368 -0.012018 0.009072 0.015569 0.000321 0.003617 0.007684 0.000323 0.001370 0.001558 0.010139 0.002591 0.000499 0.001173 0.000504 0.002963 0.001807 0.002732 -0.005270 0.006890 0.011130 0.001647 -0.000370 0.003611 -0.000516 0.010769 -0.025128 0.002625 0.000465 -0.004482 -0.417327 0.034440 0.028991 0.025487 0.005218 0.022269 -0.003560 0.004734 0.001996 0.002985 0.000173 0.000838 -0.000227 -0.002109 0.001448 0.000258 -0.000241 0.000217 0.002080 0.003415 0.005340 -0.004936 -0.002664 -0.010439 0.050711 0.002848 0.000161 0.001621 0.001683 -0.015556 -0.001836 0.008915 0.000326 -0.257462 0.432279 0.006289 -0.002130 -0.003313 0.012474 -0.006958 0.004501 -0.000395 0.001088 0.000614 0.000886 -0.000500 -0.007214 -0.000905 0.000278 -0.000909 0.000054 0.023431 0.001522 -0.000516 0.007821 -0.5809 0.5901 0.5607 0.1554 0.7565 -0.6352 0.799 0.2818 0.5312 -0.0101 0.0013 0.0088 -5.393 0.706 4.687 -1.924 0.252 1.673 -1.799 0.235 1.563 1 H 1 0.8132 -0.4715 -0.3412 0.4714 0.1897 0.8613 0.3413 0.8612 -0.3765 -0.0332 0.0116 0.0216 -4.45 1.554 2.896 -1.588 0.555 1.033 -1.484 0.518 0.966 2 C 13 0.0245 0.9737 -0.2265 0.9838 -0.0637 -0.1674 0.1774 0.2187 0.9595 -0.1526 0.0752 0.0774 -20.48 10.09 10.39 -7.308 3.6 3.708 -6.832 3.366 3.466 3 C 13 0.8797 0.4727 -0.0509 -0.4494 0.7919 -0.4135 -0.1551 0.3866 0.9091 -0.0118 0.0023 0.0095 -6.312 1.253 5.058 -2.252 0.447 1.805 -2.105 0.418 1.687 4 H 1 -0.341 -0.0246 0.9398 0.9342 0.1024 0.3416 -0.1046 0.9944 -0.012 -0.0102 0.001 0.0092 -1.374 0.134 1.239 -0.49 0.048 0.442 -0.458 0.045 0.413 5 C 13 0.1542 -0.34 0.9277 0.9867 0.0042 -0.1625 0.0514 0.9404 0.3361 -0.003 8.0E-4 0.0022 -1.584 0.428 1.156 -0.565 0.153 0.413 -0.528 0.143 0.386 6 H 1 0.7134 0.3339 -0.6161 0.4886 0.3933 0.7789 -0.5024 0.8566 -0.1174 -0.0227 -0.0017 0.0245 1.644 0.126 -1.77 0.587 0.045 -0.631 0.548 0.042 -0.59 7 O 17 0.1662 0.103 0.9807 0.8272 0.5267 -0.1955 -0.5367 0.8438 0.0024 -0.1035 0.0506 0.053 -13.894 6.786 7.107 -4.958 2.422 2.536 -4.634 2.264 2.371 8 C 13 0.6544 -0.5577 -0.5107 0.3451 -0.3807 0.8579 0.6728 0.7376 0.0567 -0.0066 6.0E-4 0.006 -3.535 0.328 3.207 -1.261 0.117 1.144 -1.179 0.109 1.07 9 H 1 0.0539 0.7903 -0.6103 0.9933 0.0204 0.1141 -0.1026 0.6124 0.7839 -0.0119 0.0053 0.0066 -6.352 2.839 3.513 -2.266 1.013 1.254 -2.119 0.947 1.172 10 H 1 0.8891 0.1713 0.4243 -0.3499 -0.3432 0.8717 -0.295 0.9235 0.2452 -0.0089 0.002 0.0069 -4.768 1.064 3.704 -1.701 0.38 1.322 -1.59 0.355 1.236 11 H 1 0.5748 0.5671 0.5899 -0.0655 -0.6867 0.724 0.8157 -0.4548 -0.3576 -0.7382 0.1979 0.5404 -99.064 26.551 72.513 -35.349 9.474 25.875 -33.044 8.856 24.188 12 C 13 -0.0826 -0.6339 0.769 0.9862 0.0592 0.1548 -0.1436 0.7712 0.6202 -0.5448 0.2 0.3447 -73.105 26.844 46.261 -26.086 9.579 16.507 -24.385 8.954 15.431 13 C 13 -0.5446 0.4927 0.6787 -0.0634 0.7828 -0.6191 0.8363 0.3802 0.395 -0.0333 -0.0196 0.0528 -4.466 -2.626 7.091 -1.594 -0.937 2.53 -1.49 -0.876 2.365 14 C 13 -0.0486 0.9791 0.1973 -0.1517 -0.2025 0.9675 0.9872 0.0171 0.1584 -0.0629 -0.0496 0.1126 -8.445 -6.661 15.107 -3.014 -2.377 5.39 -2.817 -2.222 5.039 15 C 13 -0.1185 0.1226 0.9854 0.482 0.8747 -0.0508 0.8681 -0.4689 0.1628 -0.0157 -0.0071 0.0227 -8.357 -3.78 12.137 -2.982 -1.349 4.331 -2.788 -1.261 4.049 16 H 1 0.2219 0.8148 -0.5357 0.7642 -0.4865 -0.4234 0.6056 0.3154 0.7306 -0.0181 -0.0158 0.0339 -9.671 -8.425 18.095 -3.451 -3.006 6.457 -3.226 -2.81 6.036 17 H 1 -0.1606 0.5654 0.809 -0.4626 0.681 -0.5677 0.8719 0.4654 -0.1522 -0.0185 -0.0089 0.0273 -9.858 -4.734 14.592 -3.517 -1.689 5.207 -3.288 -1.579 4.867 18 H 1 -0.6444 -0.3143 0.6971 -0.6701 0.6714 -0.3167 0.3684 0.6712 0.6433 -0.0069 -0.0 0.0069 -0.926 -0.002 0.928 -0.33 -0.001 0.331 -0.309 -0.001 0.31 19 C 13 0.7769 -0.5183 -0.3575 0.1333 -0.4196 0.8979 0.6154 0.7452 0.2569 -0.0046 7.0E-4 0.0039 -0.623 0.1 0.523 -0.222 0.036 0.187 -0.208 0.033 0.175 20 C 13 0.8085 -0.4376 -0.3935 0.2436 -0.3599 0.9006 0.5357 0.824 0.1844 -0.0079 -0.0026 0.0105 -1.063 -0.352 1.414 -0.379 -0.126 0.505 -0.354 -0.117 0.472 21 C 13 -0.0476 -0.3538 0.9341 0.9332 -0.3492 -0.0847 0.3561 0.8677 0.3468 -9.0E-4 -1.0E-4 0.001 -0.126 -0.01 0.136 -0.045 -0.004 0.049 -0.042 -0.003 0.045 22 C 13 0.8723 -0.4049 -0.2741 0.0253 -0.5224 0.8523 0.4883 0.7504 0.4455 -0.0015 -7.0E-4 0.0022 -0.819 -0.371 1.191 -0.292 -0.133 0.425 -0.273 -0.124 0.397 23 H 1 0.0033 0.1399 0.9902 0.8366 -0.5429 0.0739 0.5478 0.8281 -0.1188 -0.0019 -8.0E-4 0.0027 -0.258 -0.101 0.36 -0.092 -0.036 0.128 -0.086 -0.034 0.12 24 C 13 -0.283 0.4646 0.8391 0.8157 -0.3437 0.4654 0.5046 0.8161 -0.2816 -0.011 -0.006 0.017 -5.848 -3.226 9.073 -2.087 -1.151 3.238 -1.951 -1.076 3.027 25 H 1 0.6893 -0.5619 -0.4572 0.2758 -0.3801 0.8829 0.6699 0.7347 0.1071 -0.0034 7.0E-4 0.0027 -0.46 0.095 0.365 -0.164 0.034 0.13 -0.153 0.032 0.122 26 C 13 0.792 -0.2721 -0.5466 0.35 -0.5313 0.7715 0.5003 0.8023 0.3255 -5.0E-4 -3.0E-4 8.0E-4 -0.263 -0.177 0.44 -0.094 -0.063 0.157 -0.088 -0.059 0.147 27 H 1 -0.3806 0.4585 0.8031 0.8224 -0.2293 0.5207 0.4229 0.8586 -0.2897 -0.0013 -9.0E-4 0.0022 -0.689 -0.463 1.152 -0.246 -0.165 0.411 -0.23 -0.154 0.384 28 H 1 -0.6358 0.2879 0.7161 0.5557 -0.4731 0.6836 0.5356 0.8326 0.1409 -5.0E-4 -2.0E-4 8.0E-4 -0.289 -0.123 0.412 -0.103 -0.044 0.147 -0.096 -0.041 0.137 29 H 1 -0.5214 0.7132 -0.4685 0.8504 0.3888 -0.3546 0.0707 0.5833 0.8092 -0.0177 -0.015 0.0327 -2.375 -2.017 4.392 -0.847 -0.72 1.567 -0.792 -0.673 1.465 30 C 13 -0.0593 0.9244 -0.3768 -0.583 0.2743 0.7648 0.8103 0.265 0.5227 -0.0035 -0.0023 0.0058 -1.85 -1.242 3.093 -0.66 -0.443 1.104 -0.617 -0.414 1.032 31 H 1 -0.5061 0.8328 0.2243 0.7153 0.5506 -0.4303 0.4819 0.0574 0.8744 -0.0075 -0.0018 0.0093 -4.025 -0.956 4.98 -1.436 -0.341 1.777 -1.343 -0.319 1.661 32 H 1 3.75797595e-02 1.22252828e+00 1.10108875e+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 6 1 6 1 8 6 1 1 1 6 6 6 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 1 1 1 0.008959334 -0.009847235 -0.011418309 -0.444755232 0.555651062 0.457957658 0.002322311 0.006889570 -0.001797594 -0.002129799 -0.001842860 0.002077053 -0.001408182 -0.004369104 0.005562932 0.000483998 0.000277263 0.000846399 -0.000692032 0.001156538 -0.003159600 -0.006332410 -0.004387679 0.003620306 0.011894643 -0.012923629 -0.009521321 -0.000261928 0.008243246 -0.004789668 0.001392645 0.002352383 0.000233666 -0.008806479 0.106186877 0.085461116 0.435168641 -0.663668623 -0.525590081 -0.037039287 0.046859776 0.023712298 0.007452750 -0.010407067 -0.002546735 0.007097632 0.000248292 0.003041996 -0.000425637 0.000670389 0.000635349 -0.000203968 0.001769045 -0.000956760 -0.000770926 -0.002414370 -0.004335920 -0.001852999 -0.005359914 0.000440726 0.001217183 -0.001250702 0.001000241 -0.000581672 0.000214220 -0.000039430 0.000004620 0.000963795 -0.001264597 -0.000246797 -0.000002911 0.000060087 -0.000552928 -0.000388640 -0.000247825 0.000123653 0.000204058 0.000082191 0.000072773 0.000059472 0.000066564 -0.000006189 0.000099865 -0.000078867 0.000072029 0.000021128 -0.000020380 -0.007580627 -0.012008059 -0.003017241 -0.004659968 -0.004156940 -0.005832373 0.002796981 0.006321113 0.000450490 0.039247866 -0.005160359 -0.010632370 0.663668623 0.129039309 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.8795 0.7733 0.7584 0.7687 0.7654 0.7650 0.7633 0.7647 0.7648 0.7646 0.7645 0.7646 0.7646 0.7646 0.7646 0.7646 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7645 0.7644 0.7644 0.7644 0.7644 0.7644 0.7644 0.7644 0.7644 open 1 1 1 -656.276168061383 -656.276168368781 -0.000000307399 -656.276168388751 -0.000000019970 -656.276168389636 -0.000000000885 -656.276168390043 -0.000000000407 -656.276168390065 -0.000000000022 -656.276168390 6 0.7644 6.488421592462e+02 -3.644242949779e+03 1.277476631558e+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. 0.7644 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.00096 0.06463 -0.00276 0.00009 0.00038 -0.00006 0.00031 -0.00390 0.00096 0.00024 0.00010 0.40735 -0.02148 0.05391 0.01554 0.02249 0.01024 0.00206 -0.00567 0.00191 0.00003 0.00001 -0.00002 -0.00014 0.00006 0.00008 0.00002 0.00001 -0.00000 -0.00775 0.00018 0.00016 -0.00079 4.27924 72.65477 -3.10634 0.40734 0.42859 -0.25529 -0.18978 -4.38743 4.28943 1.07660 0.43254 457.93838 -24.14228 60.60964 17.46712 100.52853 45.75528 9.20499 -6.37412 2.15046 0.03857 0.00678 -0.09829 -0.16210 0.25325 0.08928 0.06877 0.04934 -0.01630 -8.71609 0.78681 0.69882 -3.55043 1.52694 25.92503 -1.10842 0.14535 0.15293 -0.09109 -0.06772 -1.56555 1.53058 0.38416 0.15434 163.40380 -8.61456 21.62703 6.23270 35.87108 16.32662 3.28457 -2.27445 0.76734 0.01376 0.00242 -0.03507 -0.05784 0.09037 0.03186 0.02454 0.01761 -0.00582 -3.11012 0.28075 0.24936 -1.26688 1.42740 24.23502 -1.03616 0.13587 0.14296 -0.08516 -0.06330 -1.46349 1.43080 0.35912 0.14428 152.75180 -8.05300 20.21720 5.82641 33.53271 15.26232 3.07045 -2.12618 0.71732 0.01286 0.00226 -0.03279 -0.05407 0.08447 0.02978 0.02294 0.01646 -0.00544 -2.90738 0.26245 0.23310 -1.18429 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 -0.001526 -0.012028 -0.002457 -0.001513 -0.002041 -0.001170 0.000526 -0.002241 -0.001502 -0.002604 -0.001386 0.221311 0.038823 0.031931 0.065741 0.012860 0.001764 0.010362 0.001027 0.001181 -0.000972 0.000183 0.000727 0.000079 -0.001790 0.000490 0.000257 -0.000303 0.000064 0.003157 0.002318 0.000711 0.004903 0.002459 0.016237 0.004162 0.003099 0.003938 0.002199 0.002806 -0.001069 -0.000378 -0.002064 -0.000761 -0.015443 0.012751 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AuxInfo=1/0/N:15,8,30,12,26,22,24,20,21,3,5,2,14,19,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.7734,4.2333,-2.3054;-1.3107,2.1228,-2.4812;-1.1565,3.5734,-2.9459;-.1283,3.9508,-2.827;-1.6146,3.8623,-4.3448;-1.3012,4.8607,-4.7387;-2.302,3.1318,-5.0172;-1.0438,2.0122,-.9784;-1.7469,2.6451,-.4145;-1.1642,.975,-.6298;-.0219,2.3375,-.726;-.9589,.1932,-4.0361;-.4354,1.1281,-3.2617;1.0555,1.2059,-3.0917;-2.2588,-.2647,-4.5456;-3.0222,.5244,-4.4224;-2.2026,-.5002,-5.6208;-2.5983,-1.1747,-4.0253;1.7633,2.3435,-3.7491;2.8013,3.0258,-3.0977;1.3941,2.7581,-5.0379;3.4545,4.0897,-3.7194;3.0843,2.7331,-2.0835;2.0483,3.8196,-5.6603;.5835,2.2404,-5.5561;3.0802,4.4911,-5.0023;4.2554,4.6146,-3.1931;1.7487,4.1254,-6.6657;3.5883,5.3283,-5.4867;1.7202,.2848,-2.3793;2.8094,.3163,-2.2774;1.1913,-.5354,-1.8861;-2.3563,1.8332,-2.6648; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,8,30,12,26,22,24,20,21,3,5,2,14,19,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.7734,4.2333,-2.3054;-1.3107,2.1228,-2.4812;-1.1565,3.5734,-2.9459;-.1283,3.9508,-2.827;-1.6146,3.8623,-4.3448;-1.3013,4.8607,-4.7387;-2.302,3.1318,-5.0172;-1.0438,2.0122,-.9784;-1.7469,2.6451,-.4145;-1.1642,.975,-.6298;-.0219,2.3375,-.726;-.9589,.1932,-4.0361;-.4354,1.1281,-3.2617;1.0555,1.2059,-3.0917;-2.2588,-.2647,-4.5456;-3.0222,.5244,-4.4224;-2.2026,-.5002,-5.6208;-2.5983,-1.1747,-4.0253;1.7633,2.3435,-3.7491;2.8013,3.0258,-3.0977;1.3941,2.7581,-5.0378;3.4545,4.0897,-3.7194;3.0843,2.7331,-2.0835;2.0483,3.8196,-5.6603;.5835,2.2404,-5.5561;3.0802,4.4911,-5.0023;4.2554,4.6146,-3.1931;1.7487,4.1254,-6.6657;3.5883,5.3283,-5.4867;1.7202,.2848,-2.3793;2.8094,.3163,-2.2774;1.1913,-.5354,-1.8861;-2.3563,1.8332,-2.6648; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "RAld_Eny_CPh_p_opt.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 2 3 3 5 5 8 8 8 12 12 13 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 3 3 8 13 33 4 5 6 7 9 10 11 13 15 14 19 30 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 1.1074 1.5309 1.5303 1.5378 1.1003 1.1017 1.5001 1.1181 1.2076 1.1014 1.1008 1.1017 1.3221 1.4693 1.5026 1.4925 1.3408 1.1048 1.1021 1.1018 1.4026 1.4032 1.3946 1.0928 1.3936 1.0926 1.3954 1.0928 1.3959 1.0927 1.0926 1.0944 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 3 8 8 13 1 1 1 2 2 4 3 3 6 2 2 2 9 9 10 13 2 2 12 13 13 19 12 12 12 16 16 17 14 14 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 14 14 31 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 8 8 8 8 8 8 12 13 13 13 14 14 14 15 15 15 15 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 13 13 13 33 33 33 3 3 3 13 13 13 33 33 33 3 3 8 8 33 33 1 1 2 2 4 4 15 15 13 13 13 2 2 12 12 13 13 30 30 13 13 19 19 14 14 21 21 14 14 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 13 13 15 15 15 14 14 14 14 19 19 19 19 30 30 30 30 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 12 14 12 14 12 14 6 7 6 7 6 7 2 14 16 17 18 19 30 19 30 20 21 20 21 31 32 31 32 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 -52.005 64.0269 -170.0528 -177.0232 -60.9913 64.929 65.4831 -178.485 -52.5647 59.397 179.2844 -60.3765 -173.876 -53.9886 66.3505 -57.4888 62.3986 -177.2623 -114.2872 67.7894 120.8061 -57.1173 3.5019 -174.4215 71.5905 -106.0758 -167.7843 14.5495 -39.8299 142.5039 4.7194 -177.3863 16.9228 135.8357 -104.3466 -73.84 106.3408 108.1886 -71.6305 139.0638 -40.5713 -41.1178 139.2471 178.0117 -1.3019 -1.7999 178.8865 -179.8547 -1.223 -0.2132 178.4185 179.9765 -0.005 0.332 -179.6496 0.0889 179.5007 -178.5389 0.873 -0.3267 179.779 179.6548 -0.2396 -0.0771 179.6472 -179.4865 0.2377 0.195 -179.5293 -179.9111 0.3646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00130 0.00263 0.00301 0.00576 0.00804 0.00953 0.01626 0.01821 0.01894 0.01964 0.02140 0.02384 0.02485 0.02625 0.02699 0.02849 0.02989 0.03076 0.03144 0.03571 0.03931 0.04009 0.04296 0.04412 0.04566 0.04795 0.05276 0.05325 0.07365 0.07425 0.07718 0.10185 0.10764 0.11260 0.11284 0.11600 0.11642 0.11990 0.12161 0.12311 0.12430 0.12511 0.13694 0.13949 0.14099 0.14434 0.14640 0.15959 0.16573 0.17883 0.18351 0.19271 0.19302 0.19731 0.20337 0.22087 0.22580 0.24081 0.25588 0.28920 0.29540 0.30159 0.30914 0.31324 0.32985 0.33090 0.33448 0.33815 0.34054 0.34119 0.34227 0.34289 0.34320 0.34491 0.35421 0.35738 0.36172 0.36254 0.36344 0.36439 0.36456 0.36550 0.36750 0.39221 0.42991 0.43449 0.48698 0.48941 0.52444 0.63334 0.66118 0.90818 Angle between quadratic step and forces= 83.77 degrees. 1 2 0.00008963 0.00000001 0.00000001 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 A55 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 2.09265 2.89307 2.89179 2.90610 2.07931 2.08200 2.83484 2.11285 2.28197 2.08125 2.08023 2.08198 2.49832 2.77663 2.83955 2.82032 2.53366 2.08780 2.08259 2.08217 2.65053 2.65172 2.63545 2.06515 2.63347 2.06472 2.63689 2.06500 2.63790 2.06499 2.06467 2.06820 2.06634 1.92731 1.98390 1.86963 1.93094 1.88664 1.86073 1.91026 1.82691 1.82810 1.96688 2.02065 1.89614 1.99869 2.18526 2.09852 1.92833 1.93906 1.94490 1.88547 1.88085 1.88294 2.45559 2.12863 2.06445 2.08954 2.04898 2.11346 2.12074 1.92846 1.93885 1.94573 1.87192 1.90100 1.87543 2.11432 2.10017 2.06868 2.10670 2.08563 2.09061 2.10796 2.08388 2.09134 2.09863 2.08872 2.09579 2.09773 2.08907 2.09638 2.08665 2.09822 2.09830 2.12126 2.11203 2.04984 -0.90766 1.11748 -2.96798 -3.08964 -1.06450 1.13323 1.14290 -3.11515 -0.91743 1.03667 3.12910 -1.05377 -3.03471 -0.94228 1.15803 -1.00337 1.08906 -3.09381 -1.99469 1.18315 2.10846 -0.99689 0.06112 -3.04423 1.24949 -1.85137 -2.92839 0.25394 -0.69516 2.48716 0.08237 -3.09597 0.29536 2.37078 -1.82119 -1.28875 1.85600 1.88825 -1.25019 2.42712 -0.70810 -0.71764 2.43032 3.10689 -0.02272 -0.03141 3.12216 -3.13906 -0.02135 -0.00372 3.11399 3.14118 -0.00009 0.00579 -3.13548 0.00155 3.13288 -3.11609 0.01524 -0.00570 3.13773 3.13557 -0.00418 -0.00135 3.13543 -3.13263 0.00415 0.00340 -3.13338 -3.14004 0.00636 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00028 0.00029 0.00029 0.00003 0.00003 0.00006 0.00006 -0.00001 -0.00002 -0.00001 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00028 0.00029 0.00029 0.00003 0.00003 0.00006 0.00006 -0.00001 -0.00002 -0.00001 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 2.89307 2.89179 2.90610 2.07931 2.08200 2.83484 2.11285 2.28197 2.08125 2.08023 2.08198 2.49832 2.77664 2.83955 2.82032 2.53366 2.08780 2.08259 2.08218 2.65053 2.65172 2.63545 2.06515 2.63347 2.06472 2.63689 2.06500 2.63790 2.06499 2.06467 2.06819 2.06634 1.92730 1.98391 1.86963 1.93093 1.88664 1.86073 1.91027 1.82691 1.82809 1.96687 2.02064 1.89614 1.99870 2.18526 2.09852 1.92833 1.93905 1.94490 1.88547 1.88085 1.88294 2.45557 2.12862 2.06446 2.08954 2.04898 2.11347 2.12074 1.92844 1.93886 1.94574 1.87193 1.90100 1.87543 2.11432 2.10016 2.06868 2.10670 2.08563 2.09061 2.10797 2.08388 2.09134 2.09863 2.08872 2.09579 2.09773 2.08907 2.09639 2.08665 2.09822 2.09831 2.12126 2.11203 2.04984 -0.90765 1.11749 -2.96797 -3.08963 -1.06449 1.13324 1.14290 -3.11514 -0.91742 1.03666 3.12909 -1.05378 -3.03472 -0.94228 1.15803 -1.00338 1.08906 -3.09382 -1.99472 1.18315 2.10844 -0.99689 0.06109 -3.04423 1.24947 -1.85139 -2.92840 0.25392 -0.69518 2.48714 0.08238 -3.09599 0.29564 2.37107 -1.82090 -1.28872 1.85603 1.88830 -1.25013 2.42711 -0.70812 -0.71766 2.43030 3.10689 -0.02272 -0.03141 3.12216 -3.13906 -0.02135 -0.00372 3.11399 3.14118 -0.00008 0.00579 -3.13547 0.00155 3.13288 -3.11609 0.01524 -0.00570 3.13774 3.13556 -0.00418 -0.00134 3.13544 -3.13263 0.00415 0.00340 -3.13338 -3.14004 0.00636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000591 0.000090 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.726523e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 5 5 8 8 8 12 12 13 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 3 3 8 13 33 4 5 6 7 9 10 11 13 15 14 19 30 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 1.1074 1.5309 1.5303 1.5378 1.1003 1.1017 1.5001 1.1181 1.2076 1.1014 1.1008 1.1017 1.3221 1.4693 1.5026 1.4925 1.3408 1.1048 1.1021 1.1018 1.4026 1.4032 1.3946 1.0928 1.3936 1.0926 1.3954 1.0928 1.3959 1.0927 1.0926 1.0944 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 3 8 8 13 1 1 1 2 2 4 3 3 6 2 2 2 9 9 10 13 2 2 12 13 13 19 12 12 12 16 16 17 14 14 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 14 14 31 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 8 8 8 8 8 8 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 8 13 33 13 33 33 2 4 5 4 5 5 6 7 7 9 10 11 10 11 11 15 12 14 14 19 30 30 16 17 18 17 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 32 110.4264 113.6694 107.122 110.6345 108.0967 106.6117 109.4501 104.6741 104.7421 112.6936 115.7747 108.6407 114.5166 125.2063 120.2362 110.485 111.0997 111.4345 108.0295 107.7647 107.8847 140.6949 121.9616 118.2844 119.7216 117.3977 121.0925 121.5095 110.4926 111.088 111.4824 107.253 108.9191 107.4544 121.1416 120.3308 118.5267 120.7048 119.498 119.7831 120.7775 119.3974 119.8251 120.2425 119.6749 120.08 120.1912 119.6947 120.114 119.5564 120.219 120.224 121.5391 121.0105 117.447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 13 13 13 33 33 33 3 3 3 13 13 13 33 33 33 3 3 8 8 33 33 1 1 2 2 4 4 15 15 13 13 13 2 2 12 12 13 13 30 30 13 13 19 19 14 14 21 21 14 14 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 13 13 15 15 15 14 14 14 14 19 19 19 19 30 30 30 30 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 12 14 12 14 12 14 6 7 6 7 6 7 2 14 16 17 18 19 30 19 30 20 21 20 21 31 32 31 32 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 -52.005 64.0269 -170.0528 -177.0232 -60.9913 64.929 65.4831 -178.485 -52.5647 59.397 179.2844 -60.3765 -173.876 -53.9886 66.3505 -57.4888 62.3986 -177.2623 -114.2872 67.7894 120.8061 -57.1173 3.5019 -174.4215 71.5905 -106.0758 -167.7843 14.5495 -39.8299 142.5039 4.7194 -177.3863 16.9228 135.8357 -104.3466 -73.84 106.3408 108.1886 -71.6305 139.0638 -40.5713 -41.1178 139.2471 178.0117 -1.3019 -1.7999 178.8865 -179.8547 -1.223 -0.2132 178.4185 179.9765 -0.005 0.332 -179.6496 0.0889 179.5007 -178.5389 0.873 -0.3267 179.779 179.6548 -0.2396 -0.0771 179.6472 -179.4865 0.2377 0.195 -179.5293 -179.9111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0272959493 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 2.167750 0.000000 1.107380 1.530948 0.000000 1.748789 2.204343 1.101746 0.000000 2.078979 2.567394 1.500135 2.126218 0.000000 2.556874 3.548614 2.211893 2.420443 1.118071 0.000000 2.974337 2.903807 2.407773 3.192579 1.207565 2.016945 0.000000 2.688199 1.530269 2.514118 2.830794 3.883489 4.724409 4.375868 0.000000 2.469532 2.175851 2.760110 3.185100 4.116654 4.879188 4.661564 1.101352 0.000000 3.714176 2.183197 3.480737 3.841318 4.726593 5.656882 5.019487 1.100813 1.781923 0.000000 3.025911 2.188096 2.782541 2.651049 4.237655 4.909697 4.923820 1.101736 1.779673 1.780596 0.000000 4.470086 2.503048 3.557161 4.033783 3.740069 4.732531 3.376682 3.558888 4.444049 3.500889 4.053784 0.000000 3.513858 1.537842 2.568873 2.872411 3.168559 4.106538 3.252790 2.522959 3.482583 2.735223 2.839654 1.322055 0.000000 4.217400 2.610131 3.243371 3.000973 3.969488 4.650262 4.323149 3.086007 4.134340 3.322863 2.835156 2.444489 1.502626 0.000000 5.048402 3.295602 4.301720 5.026206 4.181833 5.217662 3.429364 4.402875 5.078935 4.250675 5.134649 1.469332 2.629253 3.906572 0.000000 4.449452 3.041810 3.867459 4.760281 3.623455 4.676071 2.769715 4.241309 4.710377 4.247204 5.094380 2.125130 2.898835 4.343196 1.104817 0.000000 5.794984 4.187199 4.984273 5.649678 4.583151 5.507229 3.683124 5.404280 6.099688 5.306957 6.063566 2.130427 3.367412 4.463481 1.102061 1.776909 0.000000 5.734520 3.862062 5.078141 5.814363 5.142093 6.214260 4.429153 4.675034 5.324826 4.266936 5.464296 2.135126 3.250213 4.459743 1.101839 1.795568 1.776804 0.000000 4.261905 3.332593 3.268501 2.647942 3.751263 4.087420 4.330799 3.958104 4.851036 4.491468 3.510905 3.480935 2.559144 1.492450 4.859486 5.163713 5.226721 5.610510 0.000000 4.797231 4.254906 3.998396 3.084023 4.664263 4.784425 5.453347 4.505948 5.294399 5.101113 3.750896 4.800378 3.755591 2.521869 6.207127 6.474979 6.621029 6.903641 1.402600 0.000000 4.435701 3.775754 3.398027 2.937329 3.278998 3.431502 3.714940 4.793624 5.590561 5.399546 4.557875 3.622018 3.026331 2.512293 4.766890 4.987196 4.888023 5.694855 1.403229 2.411682 0.000000 5.417622 5.301786 4.703858 3.694846 5.112584 4.924481 5.978156 5.662466 6.329588 6.370156 4.910797 5.895838 4.910352 3.803298 7.230803 7.426511 7.528937 8.027641 2.431023 1.394619 2.785060 0.000000 5.088953 4.455027 4.408480 3.515172 5.335620 5.550695 6.146354 4.333908 5.112198 4.822288 3.412970 5.158647 4.043858 2.732175 6.602852 6.902088 7.135706 7.164747 2.161262 1.092832 3.403767 2.157157 0.000000 5.102125 4.926329 4.207067 3.575220 3.892181 3.626666 4.450975 5.894702 6.580377 6.611889 5.552430 4.983154 4.377878 3.796642 6.039420 6.172571 6.060707 7.014730 2.431538 2.786394 1.393573 2.411917 3.879036 0.000000 4.482614 3.613474 3.408486 3.298508 2.988228 3.329630 3.067685 4.863699 5.659611 5.378099 4.868904 2.979999 2.745830 2.714133 3.921090 4.151012 3.908608 4.912200 2.160553 3.402898 1.092602 3.877653 4.307683 2.156476 0.000000 5.558469 5.589685 4.797967 3.913817 4.782085 4.404861 5.551113 6.272444 6.910587 7.035328 5.705045 5.976568 5.167043 4.306029 7.164504 7.301356 7.294034 8.080843 2.813609 2.419161 2.418092 1.395384 3.407301 1.395916 3.406724 0.000000 6.105759 6.139904 5.516779 4.448809 6.029090 5.772891 6.966030 6.305544 6.901318 7.013576 5.437648 6.888358 5.845067 4.676461 8.250601 8.438351 8.588466 9.010138 3.417274 2.155932 3.877767 1.092753 2.478489 3.404484 4.970351 2.160950 0.000000 5.606161 5.557026 4.752059 4.276585 4.094814 3.681887 4.484699 6.678969 7.313560 7.405492 6.450699 5.450488 5.033971 4.666601 6.310886 6.384442 6.172566 7.345643 3.417806 3.879123 2.155199 3.404632 4.971759 1.092745 2.478310 2.161784 4.310656 0.000000 6.329860 6.580911 5.661150 4.773307 5.524739 4.968451 6.303927 7.264797 7.835245 8.070087 6.681516 7.010709 6.227511 5.398591 8.145845 8.240659 8.217247 9.093814 3.906179 3.410004 3.409026 2.162284 4.309354 2.162816 4.309129 1.092578 2.492987 2.494162 0.000000 5.272709 3.546157 4.405814 4.129967 5.270952 5.969495 5.589413 3.547728 4.631721 3.443405 3.159480 3.151314 2.477160 1.340754 4.563646 5.169314 5.148939 4.846500 2.473185 3.032834 3.645746 4.390975 2.818277 4.833929 3.899809 5.140260 5.083062 5.755300 6.211455 0.000000 6.028781 4.503422 5.175350 4.705496 6.034971 6.603606 6.446696 4.405808 5.445588 4.351819 3.809065 4.160331 3.486655 2.128505 5.582910 6.217083 6.079910 5.875497 2.714794 2.831006 3.947895 4.090719 2.440137 4.929115 4.405347 4.992725 4.626623 5.906868 6.002194 1.094442 0.000000 5.630760 3.698683 4.849440 4.769890 5.767013 6.593028 5.954419 3.508521 4.573214 3.067221 3.327329 3.126804 2.702904 2.122237 4.364593 5.030887 5.046607 4.398445 3.476522 4.091695 4.563106 5.465695 3.782235 5.826185 4.641511 6.208347 6.133498 6.699077 7.286429 1.093459 1.869937 0.000000 2.495869 1.100324 2.132227 3.077998 2.736738 3.818336 2.687556 2.144407 2.468734 2.509713 3.076117 2.553990 2.131473 3.495161 2.819245 2.290345 3.769065 3.310104 4.290331 5.311300 4.533403 6.322045 5.545070 5.684915 4.143347 6.487094 7.192354 6.173446 7.450882 4.369961 5.397725 4.336113 0.000000 0.7384377 0.4218112 0.3658582 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 -656.276168390048 -656.276168390 1 0.7644 6.488421595189e+02 -3.644242937721e+03 1.277476619228e+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. 0.7644 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9947 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4621335559. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47895 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 1.48D+02 3.69D+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= 9.69D+00 3.04D-01. 99 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 2.59D-01 7.45D-02. 99 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 3.12D-03 6.17D-03. 99 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 2.91D-05 4.61D-04. 99 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 2.62D-07 4.11D-05. 99 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 2.56D-09 4.59D-06. 54 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 2.16D-11 3.37D-07. 4 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 1.96D-13 3.09D-08. 3 vectors produced by pass 9 Test12= 2.89D-14 1.00D-09 XBig12= 2.07D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 754 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.671 43.443 238.273 30.304 -24.432 224.388 169.394 28.942 181.728 24.678 -11.693 178.786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.00096 0.06463 -0.00276 0.00009 0.00038 -0.00006 0.00031 -0.00390 0.00096 0.00024 0.00010 0.40735 -0.02148 0.05391 0.01554 0.02249 0.01024 0.00206 -0.00567 0.00191 0.00003 0.00001 -0.00002 -0.00014 0.00006 0.00008 0.00002 0.00001 -0.00000 -0.00775 0.00018 0.00016 -0.00079 4.27924 72.65478 -3.10636 0.40735 0.42860 -0.25529 -0.18978 -4.38742 4.28945 1.07660 0.43255 457.93815 -24.14226 60.60961 17.46719 100.52880 45.75491 9.20497 -6.37408 2.15046 0.03856 0.00678 -0.09829 -0.16210 0.25325 0.08928 0.06877 0.04934 -0.01630 -8.71596 0.78678 0.69878 -3.55045 1.52694 25.92503 -1.10843 0.14535 0.15293 -0.09109 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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 15.7388 39.5614 54.8780 66.4317 86.1676 98.9385 138.6226 144.0191 165.7538 181.8704 214.5942 226.9807 253.4535 290.1426 299.2598 332.8457 347.6981 394.4604 424.6698 482.1224 504.1781 557.6937 631.2965 642.9608 667.5022 687.8603 720.5645 728.0815 747.9284 764.1946 817.1557 826.3108 877.3726 881.6933 947.9548 960.5925 967.9864 996.4800 1000.5562 1014.1890 1017.7419 1021.5780 1022.7659 1045.3439 1057.4899 1070.7065 1098.9744 1109.3804 1115.8942 1151.6813 1165.6545 1186.5882 1189.6030 1229.4702 1297.3057 1313.9916 1340.4820 1357.9616 1364.8276 1373.7284 1391.7930 1393.7772 1407.9868 1413.1195 1415.7709 1431.6121 1432.5606 1456.4964 1461.2611 1485.1238 1537.0290 1661.1100 1690.1206 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Gaussian 16 31-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,8,30,12,26,22,24,20,21,3,5,2,14,19,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.7734,4.2333,-2.3054;-1.3107,2.1228,-2.4812;-1.1565,3.5734,-2.9459;-.1283,3.9508,-2.827;-1.6146,3.8623,-4.3448;-1.3013,4.8607,-4.7387;-2.302,3.1318,-5.0172;-1.0438,2.0122,-.9784;-1.7469,2.6451,-.4145;-1.1642,.975,-.6298;-.0219,2.3375,-.726;-.9589,.1932,-4.0361;-.4354,1.1281,-3.2617;1.0555,1.2059,-3.0917;-2.2588,-.2647,-4.5456;-3.0222,.5244,-4.4224;-2.2026,-.5002,-5.6208;-2.5983,-1.1747,-4.0253;1.7633,2.3435,-3.7491;2.8013,3.0258,-3.0977;1.3941,2.7581,-5.0378;3.4545,4.0897,-3.7194;3.0843,2.7331,-2.0835;2.0483,3.8196,-5.6603;.5835,2.2404,-5.5561;3.0802,4.4911,-5.0023;4.2554,4.6146,-3.1931;1.7487,4.1254,-6.6657;3.5883,5.3283,-5.4867;1.7202,.2848,-2.3793;2.8094,.3163,-2.2774;1.1913,-.5354,-1.8861;-2.3563,1.8332,-2.6648; chk=RAld_Eny_CPh_p_opt.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=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "RAld_Eny_CPh_p_opt.chk" def2TZVPP (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 -0.0272959493 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.167750 0.000000 1.107380 1.530948 0.000000 1.748789 2.204343 1.101746 0.000000 2.078979 2.567394 1.500135 2.126218 0.000000 2.556874 3.548614 2.211893 2.420443 1.118071 0.000000 2.974337 2.903807 2.407773 3.192579 1.207565 2.016945 0.000000 2.688199 1.530269 2.514118 2.830794 3.883489 4.724409 4.375868 0.000000 2.469532 2.175851 2.760110 3.185100 4.116654 4.879188 4.661564 1.101352 0.000000 3.714176 2.183197 3.480737 3.841318 4.726593 5.656882 5.019487 1.100813 1.781923 0.000000 3.025911 2.188096 2.782541 2.651049 4.237655 4.909697 4.923820 1.101736 1.779673 1.780596 0.000000 4.470086 2.503048 3.557161 4.033783 3.740069 4.732531 3.376682 3.558888 4.444049 3.500889 4.053784 0.000000 3.513858 1.537842 2.568873 2.872411 3.168559 4.106538 3.252790 2.522959 3.482583 2.735223 2.839654 1.322055 0.000000 4.217400 2.610131 3.243371 3.000973 3.969488 4.650262 4.323149 3.086007 4.134340 3.322863 2.835156 2.444489 1.502626 0.000000 5.048402 3.295602 4.301720 5.026206 4.181833 5.217662 3.429364 4.402875 5.078935 4.250675 5.134649 1.469332 2.629253 3.906572 0.000000 4.449452 3.041810 3.867459 4.760281 3.623455 4.676071 2.769715 4.241309 4.710377 4.247204 5.094380 2.125130 2.898835 4.343196 1.104817 0.000000 5.794984 4.187199 4.984273 5.649678 4.583151 5.507229 3.683124 5.404280 6.099688 5.306957 6.063566 2.130427 3.367412 4.463481 1.102061 1.776909 0.000000 5.734520 3.862062 5.078141 5.814363 5.142093 6.214260 4.429153 4.675034 5.324826 4.266936 5.464296 2.135126 3.250213 4.459743 1.101839 1.795568 1.776804 0.000000 4.261905 3.332593 3.268501 2.647942 3.751263 4.087420 4.330799 3.958104 4.851036 4.491468 3.510905 3.480935 2.559144 1.492450 4.859486 5.163713 5.226721 5.610510 0.000000 4.797231 4.254906 3.998396 3.084023 4.664263 4.784425 5.453347 4.505948 5.294399 5.101113 3.750896 4.800378 3.755591 2.521869 6.207127 6.474979 6.621029 6.903641 1.402600 0.000000 4.435701 3.775754 3.398027 2.937329 3.278998 3.431502 3.714940 4.793624 5.590561 5.399546 4.557875 3.622018 3.026331 2.512293 4.766890 4.987196 4.888023 5.694855 1.403229 2.411682 0.000000 5.417622 5.301786 4.703858 3.694846 5.112584 4.924481 5.978156 5.662466 6.329588 6.370156 4.910797 5.895838 4.910352 3.803298 7.230803 7.426511 7.528937 8.027641 2.431023 1.394619 2.785060 0.000000 5.088953 4.455027 4.408480 3.515172 5.335620 5.550695 6.146354 4.333908 5.112198 4.822288 3.412970 5.158647 4.043858 2.732175 6.602852 6.902088 7.135706 7.164747 2.161262 1.092832 3.403767 2.157157 0.000000 5.102125 4.926329 4.207067 3.575220 3.892181 3.626666 4.450975 5.894702 6.580377 6.611889 5.552430 4.983154 4.377878 3.796642 6.039420 6.172571 6.060707 7.014730 2.431538 2.786394 1.393573 2.411917 3.879036 0.000000 4.482614 3.613474 3.408486 3.298508 2.988228 3.329630 3.067685 4.863699 5.659611 5.378099 4.868904 2.979999 2.745830 2.714133 3.921090 4.151012 3.908608 4.912200 2.160553 3.402898 1.092602 3.877653 4.307683 2.156476 0.000000 5.558469 5.589685 4.797967 3.913817 4.782085 4.404861 5.551113 6.272444 6.910587 7.035328 5.705045 5.976568 5.167043 4.306029 7.164504 7.301356 7.294034 8.080843 2.813609 2.419161 2.418092 1.395384 3.407301 1.395916 3.406724 0.000000 6.105759 6.139904 5.516779 4.448809 6.029090 5.772891 6.966030 6.305544 6.901318 7.013576 5.437648 6.888358 5.845067 4.676461 8.250601 8.438351 8.588466 9.010138 3.417274 2.155932 3.877767 1.092753 2.478489 3.404484 4.970351 2.160950 0.000000 5.606161 5.557026 4.752059 4.276585 4.094814 3.681887 4.484699 6.678969 7.313560 7.405492 6.450699 5.450488 5.033971 4.666601 6.310886 6.384442 6.172566 7.345643 3.417806 3.879123 2.155199 3.404632 4.971759 1.092745 2.478310 2.161784 4.310656 0.000000 6.329860 6.580911 5.661150 4.773307 5.524739 4.968451 6.303927 7.264797 7.835245 8.070087 6.681516 7.010709 6.227511 5.398591 8.145845 8.240659 8.217247 9.093814 3.906179 3.410004 3.409026 2.162284 4.309354 2.162816 4.309129 1.092578 2.492987 2.494162 0.000000 5.272709 3.546157 4.405814 4.129967 5.270952 5.969495 5.589413 3.547728 4.631721 3.443405 3.159480 3.151314 2.477160 1.340754 4.563646 5.169314 5.148939 4.846500 2.473185 3.032834 3.645746 4.390975 2.818277 4.833929 3.899809 5.140260 5.083062 5.755300 6.211455 0.000000 6.028781 4.503422 5.175350 4.705496 6.034971 6.603606 6.446696 4.405808 5.445588 4.351819 3.809065 4.160331 3.486655 2.128505 5.582910 6.217083 6.079910 5.875497 2.714794 2.831006 3.947895 4.090719 2.440137 4.929115 4.405347 4.992725 4.626623 5.906868 6.002194 1.094442 0.000000 5.630760 3.698683 4.849440 4.769890 5.767013 6.593028 5.954419 3.508521 4.573214 3.067221 3.327329 3.126804 2.702904 2.122237 4.364593 5.030887 5.046607 4.398445 3.476522 4.091695 4.563106 5.465695 3.782235 5.826185 4.641511 6.208347 6.133498 6.699077 7.286429 1.093459 1.869937 0.000000 2.495869 1.100324 2.132227 3.077998 2.736738 3.818336 2.687556 2.144407 2.468734 2.509713 3.076117 2.553990 2.131473 3.495161 2.819245 2.290345 3.769065 3.310104 4.290331 5.311300 4.533403 6.322045 5.545070 5.684915 4.143347 6.487094 7.192354 6.173446 7.450882 4.369961 5.397725 4.336113 0.000000 0.7384377 0.4218112 0.3658582 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= 825 825 825 825 825 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.657824937347 -656.817302032094 -0.159477094747 -656.982588448528 -0.165286416434 -656.982798564090 -0.000210115562 -656.982831950876 -0.000033386786 -656.982837909569 -0.000005958693 -656.982838871155 -0.000000961586 -656.982839108708 -0.000000237554 -656.982839222183 -0.000000113475 -656.982839280867 -0.000000058684 -656.982839317492 -0.000000036624 -656.982839325737 -0.000000008245 -656.982839326635 -0.000000000898 -656.982839326808 -0.000000000173 -656.982839326862 -0.000000000054 -656.982839326903 -0.000000000041 -656.982839327 16 0.7633 6.532124927175e+02 -3.649919796417e+03 1.278076473787e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525802295 LenY= 7525110903 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. 0.7633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.00106 0.04801 -0.00159 0.00008 0.00026 -0.00006 0.00016 -0.00253 0.00111 0.00023 0.00010 0.23998 -0.00435 0.03835 0.01693 0.02481 0.01079 0.00197 -0.00404 0.00151 -0.00015 0.00007 -0.00002 -0.00007 0.00006 0.00000 0.00002 0.00001 0.00000 -0.00588 0.00016 0.00010 -0.00082 4.74731 53.97746 -1.78605 0.36380 0.29545 -0.25598 -0.09512 -2.84800 4.95398 1.03476 0.45696 269.78075 -4.89271 43.11696 19.02954 110.88422 48.21752 8.82768 -4.53903 1.70129 -0.17191 0.08420 -0.09233 -0.07793 0.26374 0.00473 0.07263 0.05356 0.00448 -6.61294 0.71799 0.42807 -3.66146 1.69396 19.26050 -0.63731 0.12981 0.10542 -0.09134 -0.03394 -1.01624 1.76770 0.36923 0.16305 96.26448 -1.74584 15.38520 6.79021 39.56625 17.20521 3.14993 -1.61964 0.60706 -0.06134 0.03004 -0.03294 -0.02781 0.09411 0.00169 0.02592 0.01911 0.00160 -2.35966 0.25620 0.15274 -1.30650 1.58353 18.00494 -0.59576 0.12135 0.09855 -0.08539 -0.03173 -0.94999 1.65247 0.34516 0.15242 89.98917 -1.63203 14.38227 6.34757 36.98700 16.08363 2.94460 -1.51406 0.56749 -0.05734 0.02809 -0.03080 -0.02599 0.08797 0.00158 0.02423 0.01787 0.00149 -2.20584 0.23950 0.14279 -1.22133 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 -0.001542 -0.012608 -0.002873 -0.001495 -0.001974 -0.001179 0.001031 -0.002537 -0.001500 -0.002629 -0.001357 0.237506 0.035834 0.031249 0.071690 0.012013 0.000615 0.010141 0.001177 0.001229 -0.000946 0.000155 0.000747 0.000134 -0.001803 0.000477 0.000267 -0.000310 0.000065 0.002573 0.002408 0.000685 0.005061 0.002469 0.016910 0.004924 0.003149 0.003927 0.002189 0.002423 -0.001417 -0.000400 -0.002072 -0.000818 -0.017747 0.015250 -0.019371 -0.039999 -0.001284 -0.010330 0.001869 0.000687 0.000607 0.002580 0.000514 -0.000248 0.000632 0.004387 0.000345 0.000151 0.000633 0.000323 0.000296 -0.001594 -0.004587 -0.001297 -0.000928 -0.004302 -0.002051 -0.001654 -0.001953 -0.001010 -0.003454 0.003954 0.001900 0.004701 0.002175 -0.219759 -0.051084 -0.011878 -0.031691 -0.010729 0.009715 -0.012010 -0.001865 -0.001836 -0.001635 -0.000669 -0.000500 -0.000766 -0.002584 -0.000822 -0.000418 -0.000324 -0.000388 -0.002869 -0.000813 0.003902 -0.003764 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 -0.000707 -0.042895 -0.000783 0.001403 -0.000843 -0.000215 -0.002442 -0.000129 -0.000494 -0.000188 0.000386 -0.623728 0.020112 0.027688 0.006266 -0.005297 0.005193 0.013657 0.003477 0.002076 0.003452 0.001317 0.001261 0.001732 0.005141 0.000597 0.000650 0.000921 0.000587 0.002558 0.000338 -0.001295 -0.004757 -0.000345 -0.035646 0.000349 0.000003 0.000715 0.000009 0.000695 -0.001172 -0.000585 -0.000270 0.001437 -0.461180 0.026298 0.031333 0.013090 0.003359 0.017003 -0.002235 0.001922 0.000417 -0.000450 0.000208 0.001021 -0.000461 -0.002524 -0.000403 0.000123 -0.000556 -0.000175 0.008165 0.002980 0.006477 -0.004445 0.001209 0.055328 0.000760 0.001160 -0.000895 -0.000545 -0.002024 0.001460 0.001766 0.001284 0.002227 0.257579 0.138700 0.020046 0.004201 0.001362 0.007652 -0.002141 0.001348 0.000841 -0.000315 -0.000149 0.000715 -0.000971 -0.004948 -0.000064 0.000103 -0.000880 -0.000202 -0.000652 0.000123 -0.001645 0.008074 0.9483 0.071 0.3094 -0.2684 -0.3409 0.901 -0.1695 0.9374 0.3042 -0.0017 -0.0013 0.003 -0.911 -0.684 1.595 -0.325 -0.244 0.569 -0.304 -0.228 0.532 1 H 1 0.0151 -0.6312 0.7754 0.8828 0.3725 0.2861 -0.4694 0.6803 0.5629 -0.05 -0.0423 0.0923 -6.714 -5.671 12.385 -2.396 -2.023 4.419 -2.24 -1.892 4.131 2 C 13 0.9144 0.1253 -0.3849 0.3939 -0.0566 0.9174 -0.0932 0.9905 0.1011 -0.0031 -0.0019 0.0051 -0.42 -0.261 0.681 -0.15 -0.093 0.243 -0.14 -0.087 0.227 3 C 13 0.6458 -0.3204 0.693 0.7207 -0.044 -0.6919 0.2521 0.9463 0.2025 -0.0022 -0.0016 0.0038 -1.167 -0.845 2.012 -0.417 -0.301 0.718 -0.389 -0.282 0.671 4 H 1 0.7092 -0.005 -0.705 0.6885 0.22 0.6911 -0.1516 0.9755 -0.1594 -0.0027 -0.0015 0.0042 -0.359 -0.205 0.564 -0.128 -0.073 0.201 -0.12 -0.068 0.188 5 C 13 0.964 0.1007 0.2462 -0.2588 0.1417 0.9555 -0.0614 0.9848 -0.1626 -0.0012 -0.0011 0.0023 -0.64 -0.583 1.223 -0.228 -0.208 0.436 -0.213 -0.195 0.408 6 H 1 0.0146 0.302 0.9532 0.8275 0.5315 -0.1811 -0.5613 0.7914 -0.2421 -0.0041 -7.0E-4 0.0048 0.296 0.05 -0.345 0.105 0.018 -0.123 0.099 0.017 -0.115 7 O 17 0.9733 -0.1197 0.1959 0.1614 0.9636 -0.2131 -0.1633 0.239 0.9572 -0.0028 -0.0018 0.0045 -0.37 -0.236 0.606 -0.132 -0.084 0.216 -0.123 -0.079 0.202 8 C 13 0.8986 0.4337 -0.0668 -0.4065 0.7655 -0.4987 -0.1651 0.4753 0.8642 -0.0017 -0.0013 0.003 -0.904 -0.687 1.592 -0.323 -0.245 0.568 -0.302 -0.229 0.531 9 H 1 0.9413 0.3368 -0.0241 -0.3353 0.9241 -0.1835 -0.0395 0.1808 0.9827 -0.0027 -0.0023 0.0049 -1.435 -1.205 2.64 -0.512 -0.43 0.942 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3.25484 3.25888 3.26885 3.27616 3.28232 3.28649 3.30081 3.30762 3.31849 3.32583 3.32962 3.33948 3.34587 3.35032 3.37144 3.37541 3.38265 3.39286 3.40064 3.40167 3.40953 3.41631 3.42274 3.42784 3.43136 3.44138 3.44752 3.44801 3.45927 3.46735 3.47791 3.48248 3.48940 3.49780 3.50219 3.51231 3.51349 3.52264 3.53051 3.54001 3.54226 3.54767 3.55606 3.56425 3.57351 3.58427 3.58773 3.59269 3.60547 3.61009 3.61441 3.62029 3.62356 3.63729 3.64584 3.65155 3.65956 3.67082 3.68412 3.68980 3.69931 3.70718 3.73165 3.73413 3.73669 3.74406 3.75818 3.76806 3.77177 3.78417 3.78966 3.80028 3.80491 3.81475 3.82641 3.83957 3.84932 3.85903 3.86388 3.86528 3.87169 3.87504 3.88097 3.89335 3.89769 3.91116 3.91457 3.93097 3.93293 3.93776 3.94444 3.95482 3.95944 3.96367 3.97978 3.97980 3.99270 4.00376 4.01425 4.02151 4.02495 4.03023 4.03839 4.04517 4.05450 4.06432 4.07372 4.08966 4.09788 4.10361 4.11248 4.12660 4.13845 4.14221 4.16356 4.16741 4.17685 4.18946 4.20076 4.20660 4.21083 4.21360 4.22131 4.22480 4.23979 4.24512 4.24853 4.26169 4.26560 4.27253 4.27886 4.28690 4.29351 4.30367 4.31015 4.32351 4.33137 4.33889 4.34964 4.35158 4.35773 4.36449 4.37231 4.38074 4.38286 4.39208 4.40754 4.41335 4.42458 4.43281 4.45107 4.45843 4.46291 4.48193 4.49534 4.50243 4.50606 4.51911 4.53466 4.54655 4.56449 4.57048 4.59460 4.60529 4.61724 4.62612 4.62867 4.65082 4.66915 4.68575 4.70279 4.71662 4.72733 4.73988 4.74517 4.75319 4.75605 4.76405 4.78020 4.79817 4.81819 4.82054 4.83003 4.83753 4.84145 4.84517 4.86460 4.87177 4.88937 4.89764 4.90945 4.91751 4.92464 4.94044 4.96047 4.96885 4.98539 4.99500 5.01266 5.02487 5.03648 5.05710 5.06407 5.07057 5.08484 5.09523 5.10585 5.11321 5.12535 5.14168 5.15960 5.17332 5.19379 5.22032 5.25786 5.26480 5.27764 5.28239 5.29247 5.32458 5.33149 5.34407 5.35484 5.35870 5.37248 5.37699 5.39973 5.41031 5.42220 5.42323 5.43254 5.44579 5.44726 5.47112 5.47346 5.50754 5.51741 5.53168 5.53834 5.54744 5.56343 5.58618 5.61404 5.62019 5.63428 5.68114 5.69059 5.70382 5.71324 5.72650 5.74661 5.76701 5.78389 5.79023 5.80163 5.81767 5.82726 5.85216 5.90710 5.91291 5.92202 6.06592 6.14481 6.21812 6.27536 6.32151 6.45257 6.51358 6.66770 6.75511 6.87590 6.92721 7.15286 7.19062 22.69947 22.85767 23.02805 23.19998 23.27672 23.29338 23.31055 23.34789 23.38340 23.49566 23.55879 23.60360 23.68241 23.76930 24.16460 44.06653 0.3120 2.4944 2.4691 3.5236 -94.2275 -77.7776 -112.1542 7.1071 -3.9726 -4.6545 0.4923 16.9422 -17.4345 7.1071 -3.9726 -4.6545 -78.8039 -573.1412 1125.7995 -5.6450 -209.8183 372.9189 1.8143 -214.9630 287.1164 -48.5004 -2350.9467 -4088.3386 -9014.9454 -407.9532 390.8600 -426.0795 2205.9227 185.1586 2565.1252 -1005.7902 -2047.3792 -1938.6849 891.3017 -49.9113 122.5938 GINC-NODO02 AIMARA 2024-10-31T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 HF=-656.9828393 S2=0.763309 S2-1=0. S2A=0.750081 RMSD=8.003e-09 Dipole=0.1227608,0.981354,0.971422 Quadrupole=0.3660183,12.5960742,-12.9620925,5.2839916,-2.9535219,-3.4604851 PG=C01 [X(C15H17O1)] 0 -1.7733876154 4.2333125401 -2.3053837612 0 -1.3107340153 2.122816849 -2.481168277 0 -1.1565278472 3.5733567332 -2.9458781068 0 -0.1282867744 3.9507544965 -2.8269855117 0 -1.6146074167 3.8623430095 -4.3448258165 0 -1.3012498017 4.8607162576 -4.7387056342 0 -2.3019510172 3.1318145602 -5.017210363 0 -1.0438311836 2.0122021251 -0.9784210709 0 -1.746917382 2.6451329399 -0.4144657987 0 -1.1642318695 0.9750014736 -0.6298422272 0 -0.0219354102 2.3375134399 -0.7259852032 0 -0.9588920422 0.1931662241 -4.0361291976 0 -0.4354004235 1.1280910033 -3.26172568 0 1.0555461407 1.2058850885 -3.0916905919 0 -2.258781746 -0.2646956286 -4.5456246347 0 -3.0222059875 0.5243691949 -4.4224144915 0 -2.2026453869 -0.5001618001 -5.6207721905 0 -2.5983168821 -1.1746543993 -4.0252982122 0 1.7633140532 2.3435444477 -3.7491128551 0 2.8012912993 3.0258196384 -3.0976606209 0 1.3940897419 2.7581307853 -5.0378501835 0 3.4544805133 4.0896669549 -3.7193804363 0 3.08434357 2.7330913558 -2.0835234358 0 2.0482958099 3.8195727829 -5.6602656307 0 0.5834650194 2.240391018 -5.556128346 0 3.0801529846 4.4910752858 -5.0022864612 0 4.2554446702 4.614646446 -3.1931083952 0 1.7487236215 4.1253581806 -6.6656730599 0 3.5882694804 5.3282583765 -5.4867126709 0 1.720185417 0.2847766108 -2.3793459505 0 2.809415751 0.3162567028 -2.2774196724 0 1.191311133 -0.5353547227 -1.8860620238 0 -2.3562554041 1.8332240298 -2.6648344888 Gaussian 16 31-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM06L def2TZVPP SP #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,8,30,12,26,22,24,20,21,3,5,2,14,19,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.7734,4.2333,-2.3054;-1.3107,2.1228,-2.4812;-1.1565,3.5734,-2.9459;-.1283,3.9508,-2.827;-1.6146,3.8623,-4.3448;-1.3013,4.8607,-4.7387;-2.302,3.1318,-5.0172;-1.0438,2.0122,-.9784;-1.7469,2.6451,-.4145;-1.1642,.975,-.6298;-.0219,2.3375,-.726;-.9589,.1932,-4.0361;-.4354,1.1281,-3.2617;1.0555,1.2059,-3.0917;-2.2588,-.2647,-4.5456;-3.0222,.5244,-4.4224;-2.2026,-.5002,-5.6208;-2.5983,-1.1747,-4.0253;1.7633,2.3435,-3.7491;2.8013,3.0258,-3.0977;1.3941,2.7581,-5.0378;3.4545,4.0897,-3.7194;3.0843,2.7331,-2.0835;2.0483,3.8196,-5.6603;.5835,2.2404,-5.5561;3.0802,4.4911,-5.0023;4.2554,4.6146,-3.1931;1.7487,4.1254,-6.6657;3.5883,5.3283,-5.4867;1.7202,.2848,-2.3793;2.8094,.3163,-2.2774;1.1913,-.5354,-1.8861;-2.3563,1.8332,-2.6648; chk=RAld_Eny_CPh_p_opt.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=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "RAld_Eny_CPh_p_opt.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.167750 0.000000 1.107380 1.530948 0.000000 1.748789 2.204343 1.101746 0.000000 2.078979 2.567394 1.500135 2.126218 0.000000 2.556874 3.548614 2.211893 2.420443 1.118071 0.000000 2.974337 2.903807 2.407773 3.192579 1.207565 2.016945 0.000000 2.688199 1.530269 2.514118 2.830794 3.883489 4.724409 4.375868 0.000000 2.469532 2.175851 2.760110 3.185100 4.116654 4.879188 4.661564 1.101352 0.000000 3.714176 2.183197 3.480737 3.841318 4.726593 5.656882 5.019487 1.100813 1.781923 0.000000 3.025911 2.188096 2.782541 2.651049 4.237655 4.909697 4.923820 1.101736 1.779673 1.780596 0.000000 4.470086 2.503048 3.557161 4.033783 3.740069 4.732531 3.376682 3.558888 4.444049 3.500889 4.053784 0.000000 3.513858 1.537842 2.568873 2.872411 3.168559 4.106538 3.252790 2.522959 3.482583 2.735223 2.839654 1.322055 0.000000 4.217400 2.610131 3.243371 3.000973 3.969488 4.650262 4.323149 3.086007 4.134340 3.322863 2.835156 2.444489 1.502626 0.000000 5.048402 3.295602 4.301720 5.026206 4.181833 5.217662 3.429364 4.402875 5.078935 4.250675 5.134649 1.469332 2.629253 3.906572 0.000000 4.449452 3.041810 3.867459 4.760281 3.623455 4.676071 2.769715 4.241309 4.710377 4.247204 5.094380 2.125130 2.898835 4.343196 1.104817 0.000000 5.794984 4.187199 4.984273 5.649678 4.583151 5.507229 3.683124 5.404280 6.099688 5.306957 6.063566 2.130427 3.367412 4.463481 1.102061 1.776909 0.000000 5.734520 3.862062 5.078141 5.814363 5.142093 6.214260 4.429153 4.675034 5.324826 4.266936 5.464296 2.135126 3.250213 4.459743 1.101839 1.795568 1.776804 0.000000 4.261905 3.332593 3.268501 2.647942 3.751263 4.087420 4.330799 3.958104 4.851036 4.491468 3.510905 3.480935 2.559144 1.492450 4.859486 5.163713 5.226721 5.610510 0.000000 4.797231 4.254906 3.998396 3.084023 4.664263 4.784425 5.453347 4.505948 5.294399 5.101113 3.750896 4.800378 3.755591 2.521869 6.207127 6.474979 6.621029 6.903641 1.402600 0.000000 4.435701 3.775754 3.398027 2.937329 3.278998 3.431502 3.714940 4.793624 5.590561 5.399546 4.557875 3.622018 3.026331 2.512293 4.766890 4.987196 4.888023 5.694855 1.403229 2.411682 0.000000 5.417622 5.301786 4.703858 3.694846 5.112584 4.924481 5.978156 5.662466 6.329588 6.370156 4.910797 5.895838 4.910352 3.803298 7.230803 7.426511 7.528937 8.027641 2.431023 1.394619 2.785060 0.000000 5.088953 4.455027 4.408480 3.515172 5.335620 5.550695 6.146354 4.333908 5.112198 4.822288 3.412970 5.158647 4.043858 2.732175 6.602852 6.902088 7.135706 7.164747 2.161262 1.092832 3.403767 2.157157 0.000000 5.102125 4.926329 4.207067 3.575220 3.892181 3.626666 4.450975 5.894702 6.580377 6.611889 5.552430 4.983154 4.377878 3.796642 6.039420 6.172571 6.060707 7.014730 2.431538 2.786394 1.393573 2.411917 3.879036 0.000000 4.482614 3.613474 3.408486 3.298508 2.988228 3.329630 3.067685 4.863699 5.659611 5.378099 4.868904 2.979999 2.745830 2.714133 3.921090 4.151012 3.908608 4.912200 2.160553 3.402898 1.092602 3.877653 4.307683 2.156476 0.000000 5.558469 5.589685 4.797967 3.913817 4.782085 4.404861 5.551113 6.272444 6.910587 7.035328 5.705045 5.976568 5.167043 4.306029 7.164504 7.301356 7.294034 8.080843 2.813609 2.419161 2.418092 1.395384 3.407301 1.395916 3.406724 0.000000 6.105759 6.139904 5.516779 4.448809 6.029090 5.772891 6.966030 6.305544 6.901318 7.013576 5.437648 6.888358 5.845067 4.676461 8.250601 8.438351 8.588466 9.010138 3.417274 2.155932 3.877767 1.092753 2.478489 3.404484 4.970351 2.160950 0.000000 5.606161 5.557026 4.752059 4.276585 4.094814 3.681887 4.484699 6.678969 7.313560 7.405492 6.450699 5.450488 5.033971 4.666601 6.310886 6.384442 6.172566 7.345643 3.417806 3.879123 2.155199 3.404632 4.971759 1.092745 2.478310 2.161784 4.310656 0.000000 6.329860 6.580911 5.661150 4.773307 5.524739 4.968451 6.303927 7.264797 7.835245 8.070087 6.681516 7.010709 6.227511 5.398591 8.145845 8.240659 8.217247 9.093814 3.906179 3.410004 3.409026 2.162284 4.309354 2.162816 4.309129 1.092578 2.492987 2.494162 0.000000 5.272709 3.546157 4.405814 4.129967 5.270952 5.969495 5.589413 3.547728 4.631721 3.443405 3.159480 3.151314 2.477160 1.340754 4.563646 5.169314 5.148939 4.846500 2.473185 3.032834 3.645746 4.390975 2.818277 4.833929 3.899809 5.140260 5.083062 5.755300 6.211455 0.000000 6.028781 4.503422 5.175350 4.705496 6.034971 6.603606 6.446696 4.405808 5.445588 4.351819 3.809065 4.160331 3.486655 2.128505 5.582910 6.217083 6.079910 5.875497 2.714794 2.831006 3.947895 4.090719 2.440137 4.929115 4.405347 4.992725 4.626623 5.906868 6.002194 1.094442 0.000000 5.630760 3.698683 4.849440 4.769890 5.767013 6.593028 5.954419 3.508521 4.573214 3.067221 3.327329 3.126804 2.702904 2.122237 4.364593 5.030887 5.046607 4.398445 3.476522 4.091695 4.563106 5.465695 3.782235 5.826185 4.641511 6.208347 6.133498 6.699077 7.286429 1.093459 1.869937 0.000000 2.495869 1.100324 2.132227 3.077998 2.736738 3.818336 2.687556 2.144407 2.468734 2.509713 3.076117 2.553990 2.131473 3.495161 2.819245 2.290345 3.769065 3.310104 4.290331 5.311300 4.533403 6.322045 5.545070 5.684915 4.143347 6.487094 7.192354 6.173446 7.450882 4.369961 5.397725 4.336113 0.000000 0.7384377 0.4218112 0.3658582 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= 825 825 825 825 825 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -657.082681682036 -657.103383963059 -0.020702281023 -657.103291643269 0.000092319790 -657.104857714703 -0.001566071435 -657.105166027899 -0.000308313196 -657.105219557611 -0.000053529712 -657.105221034840 -0.000001477229 -657.105222028601 -0.000000993761 -657.105222162306 -0.000000133705 -657.105222215012 -0.000000052706 -657.105222223936 -0.000000008924 -657.105222226072 -0.000000002136 -657.105222226736 -0.000000000664 -657.105222227010 -0.000000000274 -657.105222227078 -0.000000000068 -657.105222227067 0.000000000011 -657.105222227075 -0.000000000008 -657.105222227 17 0.7669 6.538164744167e+02 -3.650446608307e+03 1.277849625130e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525802295 LenY= 7525110903 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. 0.7669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.00109 0.05647 -0.00185 0.00008 0.00013 -0.00006 0.00100 -0.00273 0.00128 0.00026 0.00011 0.35967 -0.02106 0.04051 0.01427 0.02503 0.01108 0.00193 -0.00447 0.00149 -0.00013 0.00014 -0.00002 -0.00006 0.00013 0.00001 0.00002 0.00000 0.00001 -0.00619 0.00007 0.00007 -0.00084 4.87243 63.48432 -2.08451 0.37041 0.14773 -0.28348 -0.60814 -3.07216 5.72900 1.16104 0.51158 404.33369 -23.67947 45.53649 16.03969 111.86314 49.53074 8.62667 -5.02828 1.67546 -0.14498 0.15727 -0.08649 -0.06308 0.59913 0.00724 0.07763 0.02020 0.04501 -6.96258 0.31343 0.31086 -3.73728 1.73861 22.65278 -0.74381 0.13217 0.05271 -0.10115 -0.21700 -1.09622 2.04425 0.41429 0.18254 144.27632 -8.44942 16.24855 5.72336 39.91555 17.67380 3.07821 -1.79421 0.59785 -0.05173 0.05612 -0.03086 -0.02251 0.21379 0.00258 0.02770 0.00721 0.01606 -2.48442 0.11184 0.11092 -1.33355 1.62527 21.17609 -0.69532 0.12356 0.04928 -0.09456 -0.20285 -1.02476 1.91099 0.38728 0.17064 134.87120 -7.89862 15.18934 5.35027 37.31353 16.52168 2.87755 -1.67725 0.55887 -0.04836 0.05246 -0.02885 -0.02104 0.19985 0.00242 0.02589 0.00674 0.01501 -2.32247 0.10455 0.10369 -1.24662 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 -0.001616 -0.010060 -0.002922 -0.001437 -0.001688 -0.001183 0.000651 -0.002836 -0.001529 -0.002653 -0.001276 0.224983 0.045528 0.030354 0.061495 0.013808 0.001754 0.010508 0.001240 0.001025 -0.001047 0.000196 0.000736 0.000234 -0.001822 0.000522 0.000276 -0.000316 0.000065 0.002402 0.002480 0.000615 0.005374 0.002615 0.015109 0.004690 0.003087 0.003844 0.002194 0.004293 -0.001280 -0.000476 -0.001965 -0.000854 -0.013508 0.009432 -0.018485 -0.033736 -0.003245 -0.009672 0.001633 0.000744 0.000717 0.002801 0.000571 -0.000232 0.000625 0.004471 0.000269 0.000147 0.000625 0.000316 -0.000392 -0.001630 -0.004625 -0.001334 -0.000999 -0.005049 -0.001768 -0.001650 -0.002156 -0.001010 -0.004943 0.004116 0.002005 0.004618 0.002130 -0.211475 -0.054960 -0.011868 -0.027760 -0.010564 0.007918 -0.012140 -0.001985 -0.001742 -0.001755 -0.000768 -0.000503 -0.000859 -0.002649 -0.000792 -0.000423 -0.000310 -0.000381 -0.002009 -0.000850 0.004010 -0.004041 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 -0.000773 -0.041975 -0.000712 0.001411 -0.000822 -0.000196 -0.003794 -0.000355 -0.000537 -0.000186 0.000370 -0.628469 0.016550 0.026408 0.006830 -0.004734 0.005148 0.013761 0.003147 0.002230 0.003610 0.001108 0.001268 0.001641 0.005128 0.000743 0.000651 0.000910 0.000581 0.003165 0.000329 -0.001166 -0.004422 -0.000351 -0.035281 0.000075 -0.000004 0.000828 0.000016 0.000350 -0.001146 -0.000644 -0.000213 0.001447 -0.466039 0.024565 0.028483 0.014209 0.003840 0.016823 -0.002062 0.001863 0.000576 -0.000558 0.000073 0.000990 -0.000560 -0.002410 -0.000317 0.000134 -0.000550 -0.000165 0.007680 0.003003 0.006560 -0.004216 0.001202 0.054540 0.000924 0.001102 -0.000867 -0.000544 -0.003753 0.001453 0.001786 0.001224 0.002178 0.240387 0.140332 0.018602 0.004135 0.000977 0.007319 -0.001855 0.001629 0.000746 -0.000209 -0.000026 0.000719 -0.000891 -0.004936 -0.000166 0.000119 -0.000879 -0.000203 0.000094 0.000122 -0.001638 0.008256 0.9538 0.089 0.2869 -0.2443 -0.3259 0.9133 -0.1748 0.9412 0.2891 -0.0018 -0.0013 0.0031 -0.957 -0.712 1.669 -0.342 -0.254 0.595 -0.319 -0.237 0.557 1 H 1 0.0203 -0.6317 0.7749 0.8776 0.3826 0.2889 -0.479 0.6742 0.5622 -0.0504 -0.04 0.0904 -6.768 -5.365 12.133 -2.415 -1.914 4.329 -2.258 -1.789 4.047 2 C 13 0.9844 0.1078 -0.1394 0.1522 -0.1216 0.9808 -0.0888 0.9867 0.1361 -0.003 -0.0019 0.0049 -0.404 -0.251 0.655 -0.144 -0.09 0.234 -0.135 -0.084 0.219 3 C 13 0.6336 -0.3189 0.7049 0.7288 -0.0597 -0.6821 0.2595 0.9459 0.1946 -0.0022 -0.0015 0.0037 -1.148 -0.826 1.974 -0.41 -0.295 0.705 -0.383 -0.276 0.659 4 H 1 -0.5845 0.0336 0.8107 0.7954 0.221 0.5643 -0.1602 0.9747 -0.1559 -0.0028 -0.0013 0.0041 -0.374 -0.178 0.553 -0.134 -0.064 0.197 -0.125 -0.059 0.184 5 C 13 0.9847 0.0816 0.1539 -0.1649 0.1513 0.9746 -0.0563 0.9851 -0.1625 -0.0012 -0.0011 0.0023 -0.639 -0.586 1.224 -0.228 -0.209 0.437 -0.213 -0.195 0.408 6 H 1 0.156 0.3752 0.9137 0.8676 0.3901 -0.3083 -0.4721 0.8408 -0.2647 -0.0064 -0.0012 0.0076 0.465 0.085 -0.55 0.166 0.03 -0.196 0.155 0.028 -0.184 7 O 17 0.9865 0.0829 0.1414 -0.045 0.9665 -0.2528 -0.1576 0.243 0.9571 -0.003 -0.0016 0.0047 -0.407 -0.221 0.627 -0.145 -0.079 0.224 -0.136 -0.074 0.209 8 C 13 0.8821 0.4659 -0.07 -0.4373 0.7545 -0.4894 -0.1752 0.4623 0.8692 -0.0018 -0.0013 0.0031 -0.939 -0.706 1.646 -0.335 -0.252 0.587 -0.313 -0.236 0.549 9 H 1 0.9621 0.272 -0.0174 -0.2707 0.9458 -0.1797 -0.0324 0.1776 0.9836 -0.0027 -0.0021 0.0048 -1.441 -1.144 2.586 -0.514 -0.408 0.923 -0.481 -0.382 0.863 10 H 1 0.5229 0.6796 -0.5145 0.8047 -0.5926 0.035 0.2811 0.4323 0.8568 -0.0022 -0.0015 0.0037 -1.184 -0.792 1.976 -0.422 -0.283 0.705 -0.395 -0.264 0.659 11 H 1 0.6863 0.5337 0.4941 -0.0637 -0.6326 0.7718 0.7245 -0.5612 -0.4002 -0.5992 -0.3701 0.9693 -80.407 -49.658 130.064 -28.691 -17.719 46.41 -26.821 -16.564 43.385 12 C 13 -0.0424 -0.6192 0.7841 0.9478 -0.2731 -0.1645 0.316 0.7362 0.5985 -0.1671 0.0365 0.1306 -22.426 4.898 17.528 -8.002 1.748 6.255 -7.48 1.634 5.847 13 C 13 -0.0778 0.8129 -0.5773 -0.5758 0.436 0.6916 0.8139 0.3862 0.4341 -0.0342 -0.0239 0.0581 -4.592 -3.201 7.794 -1.639 -1.142 2.781 -1.532 -1.068 2.6 14 C 13 0.0053 0.8867 -0.4624 -0.1726 0.4562 0.8729 0.985 0.0752 0.1555 -0.0359 -0.0284 0.0643 -4.811 -3.812 8.623 -1.717 -1.36 3.077 -1.605 -1.272 2.876 15 C 13 -0.1861 -0.2192 0.9578 0.197 0.9467 0.2549 0.9626 -0.2362 0.133 -0.0115 -0.004 0.0155 -6.154 -2.117 8.27 -2.196 -0.755 2.951 -2.053 -0.706 2.759 16 H 1 0.4871 0.6216 -0.6134 -0.6197 0.7409 0.2587 0.6153 0.2541 0.7462 -0.0129 -0.0114 0.0243 -6.862 -6.094 12.956 -2.448 -2.175 4.623 -2.289 -2.033 4.322 17 H 1 0.0256 0.1063 0.994 -0.5926 0.8024 -0.0705 0.8051 0.5873 -0.0836 -0.0124 -0.0084 0.0208 -6.612 -4.465 11.077 -2.359 -1.593 3.952 -2.205 -1.489 3.695 18 H 1 -0.3055 -0.1574 0.9391 -0.6513 0.754 -0.0855 0.6946 0.6377 0.3329 -0.0029 -0.0022 0.005 -0.384 -0.29 0.674 -0.137 -0.103 0.24 -0.128 -0.097 0.225 19 C 13 0.0401 -0.3 0.9531 0.6983 -0.6739 -0.2415 0.7147 0.6752 0.1824 -0.002 -0.0013 0.0033 -0.262 -0.178 0.44 -0.093 -0.064 0.157 -0.087 -0.059 0.147 20 C 13 0.8398 -0.4885 0.2367 -0.1683 0.1801 0.9691 0.5161 0.8538 -0.069 -0.0033 -0.0017 0.005 -0.443 -0.228 0.671 -0.158 -0.081 0.239 -0.148 -0.076 0.224 21 C 13 -0.4916 0.4038 0.7716 0.5843 -0.504 0.6361 0.6457 0.7635 0.0118 -8.0E-4 -7.0E-4 0.0015 -0.111 -0.091 0.202 -0.04 -0.033 0.072 -0.037 -0.03 0.067 22 C 13 -0.3566 0.8404 -0.4081 -0.5616 0.1563 0.8125 0.7466 0.5189 0.4163 -0.0011 -0.001 0.0022 -0.597 -0.56 1.157 -0.213 -0.2 0.413 -0.199 -0.187 0.386 23 H 1 -0.429 0.638 0.6394 0.6551 -0.2677 0.7066 0.622 0.722 -0.3031 -0.0014 -0.001 0.0024 -0.184 -0.14 0.324 -0.066 -0.05 0.116 -0.061 -0.047 0.108 24 C 13 -0.2375 0.5377 0.809 0.8664 -0.2593 0.4267 0.4392 0.8023 -0.4043 -0.0052 -0.0045 0.0098 -2.786 -2.424 5.21 -0.994 -0.865 1.859 -0.929 -0.809 1.738 25 H 1 0.2258 -0.0052 0.9742 -0.6117 0.7775 0.1459 0.7582 0.6288 -0.1723 -9.0E-4 -3.0E-4 0.0012 -0.116 -0.046 0.162 -0.041 -0.017 0.058 -0.039 -0.016 0.054 26 C 13 -0.3495 0.2002 0.9153 -0.5815 0.7197 -0.3795 0.7347 0.6648 0.1351 -4.0E-4 -4.0E-4 9.0E-4 -0.239 -0.236 0.475 -0.085 -0.084 0.169 -0.08 -0.079 0.158 27 H 1 0.8833 -0.3604 0.2998 -0.0629 0.5425 0.8377 0.4645 0.7588 -0.4565 -9.0E-4 -8.0E-4 0.0017 -0.466 -0.447 0.913 -0.166 -0.159 0.326 -0.155 -0.149 0.305 28 H 1 0.1493 0.1484 0.9776 0.7748 -0.6318 -0.0224 0.6143 0.7608 -0.2093 -4.0E-4 -4.0E-4 8.0E-4 -0.233 -0.215 0.449 -0.083 -0.077 0.16 -0.078 -0.072 0.15 29 H 1 -0.6138 0.2384 0.7526 -0.0731 0.9321 -0.3549 0.7861 0.2728 0.5547 -0.0082 -7.0E-4 0.0089 -1.106 -0.091 1.197 -0.395 -0.032 0.427 -0.369 -0.03 0.399 30 C 13 -0.5092 0.0633 0.8583 -0.0182 0.9963 -0.0843 0.8604 0.0585 0.5062 -0.0026 -0.0016 0.0043 -1.399 -0.879 2.278 -0.499 -0.314 0.813 -0.467 -0.293 0.76 31 H 1 -0.049 0.9754 0.2147 0.7945 0.1683 -0.5835 0.6053 -0.142 0.7832 -0.0049 -0.0044 0.0094 -2.629 -2.374 5.003 -0.938 -0.847 1.785 -0.877 -0.792 1.669 32 H 1 PT4798.600S 2024-10-31T18:03:03.000 -10.05737 -10.05159 -10.05146 -10.05146 -10.05070 -10.05040 -10.05028 -10.04970 -10.04944 -10.03815 -10.03503 -1.01404 -0.82567 -0.79543 -0.75206 -0.73213 -0.70938 -0.69331 -0.67637 -0.64745 -0.58157 -0.57280 -0.56397 -0.52726 -0.51446 -0.48157 -0.45323 -0.43792 -0.42833 -0.41970 -0.41650 -0.40294 -0.39917 -0.38686 -0.38442 -0.37789 -0.37595 -0.36954 -0.36366 -0.34138 -0.33747 -0.33479 -0.32615 -0.32206 -0.30690 -0.30509 -0.29065 -0.26077 -0.23547 -0.22892 -0.21642 -0.20971 -0.17771 -0.05749 -0.04644 -0.03136 -0.00987 0.01727 0.05442 0.06836 0.07119 0.08050 0.09157 0.09777 0.10234 0.10851 0.11424 0.11909 0.12170 0.12495 0.13183 0.13749 0.14356 0.14914 0.15126 0.15538 0.16577 0.17195 0.17533 0.17872 0.18727 0.19127 0.20616 0.21008 0.21668 0.22941 0.22982 0.23386 0.23663 0.24123 0.25042 0.25370 0.25785 0.26347 0.26551 0.26667 0.27529 0.28257 0.28653 0.29449 0.29960 0.30401 0.30884 0.31956 0.32121 0.33416 0.33877 0.34088 0.34478 0.35173 0.36122 0.36779 0.37138 0.37883 0.38655 0.38893 0.39229 0.39497 0.39959 0.40474 0.40546 0.40981 0.41144 0.41512 0.41980 0.42669 0.42991 0.43015 0.43918 0.44429 0.45136 0.45258 0.45590 0.46237 0.46502 0.46674 0.46906 0.47888 0.48532 0.49239 0.49522 0.50010 0.50125 0.50500 0.50902 0.52509 0.53009 0.54198 0.54423 0.55157 0.55886 0.57878 0.58384 0.58880 0.59931 0.60416 0.61517 0.62232 0.62284 0.63891 0.64520 0.65119 0.66224 0.66232 0.66991 0.67451 0.68535 0.69072 0.69732 0.70640 0.71100 0.72583 0.73141 0.74600 0.74789 0.75652 0.76229 0.77265 0.78073 0.79342 0.79836 0.80950 0.82951 0.83696 0.85277 0.86702 0.87054 0.88132 0.88644 0.89136 0.89647 0.89956 0.90743 0.91710 0.92144 0.93070 0.94150 0.94816 0.95561 0.96100 0.96473 0.97098 0.97871 0.98437 0.99224 0.99724 1.00569 1.01227 1.01861 1.02281 1.03465 1.04009 1.04536 1.05782 1.06768 1.06937 1.07319 1.08020 1.09658 1.09941 1.11316 1.11874 1.13081 1.13388 1.13969 1.14376 1.14931 1.15969 1.17188 1.18122 1.18324 1.19477 1.20512 1.20637 1.21783 1.22227 1.23364 1.23595 1.24428 1.25603 1.26263 1.27183 1.27379 1.28412 1.28453 1.29114 1.29818 1.30303 1.31628 1.31745 1.32438 1.33853 1.34356 1.34915 1.35133 1.35918 1.36925 1.38012 1.39522 1.40155 1.40462 1.41448 1.41919 1.42892 1.43338 1.43881 1.44664 1.45172 1.46149 1.46936 1.47690 1.47923 1.48742 1.49477 1.50370 1.51279 1.51513 1.52211 1.53478 1.53895 1.55377 1.56162 1.57825 1.58095 1.58293 1.59921 1.60169 1.61388 1.62133 1.63618 1.63739 1.64702 1.65935 1.66506 1.67503 1.67947 1.68925 1.69407 1.70831 1.71542 1.73129 1.74254 1.74802 1.76554 1.77594 1.78864 1.80005 1.81152 1.83509 1.84285 1.86383 1.87167 1.89337 1.89797 1.90017 1.93008 1.93798 1.96818 1.98532 1.99032 1.99345 2.01900 2.02813 2.03862 2.04710 2.05813 2.07213 2.07559 2.08501 2.10339 2.11530 2.12323 2.13514 2.14509 2.16018 2.17741 2.19800 2.20607 2.22912 2.25296 2.27047 2.27831 2.28627 2.29613 2.31601 2.32555 2.34097 2.35607 2.37611 2.38484 2.39247 2.41286 2.42168 2.43987 2.45054 2.46777 2.47065 2.49287 2.50245 2.51617 2.52630 2.54718 2.55372 2.59072 2.59548 2.62312 2.62982 2.63803 2.65483 2.66001 2.67199 2.68442 2.70607 2.70859 2.71557 2.72227 2.72534 2.73524 2.74779 2.75258 2.75277 2.76904 2.77957 2.78470 2.79369 2.79699 2.81232 2.81827 2.82294 2.82942 2.83336 2.83961 2.84683 2.85561 2.86214 2.87665 2.87878 2.88272 2.89801 2.90161 2.90561 2.92108 2.93098 2.93922 2.94373 2.95575 2.96446 2.97310 2.98008 2.99440 3.01119 3.01352 3.02026 3.02948 3.03614 3.03992 3.05184 3.05753 3.06008 3.07168 3.07506 3.08658 3.09279 3.10448 3.10685 3.11173 3.11617 3.12124 3.12742 3.13715 3.13824 3.14675 3.15264 3.15801 3.16529 3.17190 3.18704 3.19024 3.19596 3.20521 3.21400 3.22339 3.23114 3.23714 3.24286 3.25060 3.25870 3.26275 3.27339 3.27606 3.28296 3.30277 3.30838 3.32410 3.33473 3.33762 3.35177 3.35378 3.36346 3.36849 3.38300 3.38749 3.38967 3.40173 3.40551 3.42265 3.43005 3.43510 3.43771 3.44090 3.46025 3.46602 3.47129 3.48150 3.48748 3.49065 3.49278 3.50987 3.51477 3.51849 3.52654 3.53127 3.53555 3.54681 3.55644 3.56507 3.57450 3.58095 3.58158 3.58797 3.59472 3.60328 3.61127 3.61816 3.62123 3.62798 3.64797 3.65614 3.65917 3.67029 3.67456 3.70539 3.71416 3.72202 3.73022 3.74459 3.74751 3.75060 3.77134 3.77435 3.79094 3.79393 3.81121 3.81441 3.83124 3.84496 3.85521 3.85969 3.86632 3.87469 3.88227 3.89243 3.90011 3.90414 3.91289 3.92205 3.92817 3.93861 3.94406 3.94848 3.95258 3.96203 3.96693 3.97667 3.98438 3.99670 4.00250 4.01759 4.02889 4.03113 4.03413 4.04230 4.04707 4.05790 4.06228 4.07764 4.08244 4.10209 4.10928 4.11791 4.13357 4.14007 4.14688 4.17260 4.17957 4.19601 4.20507 4.21680 4.22334 4.23040 4.23821 4.24949 4.25382 4.25993 4.27028 4.27580 4.27850 4.28327 4.29318 4.29938 4.31154 4.32755 4.32893 4.33940 4.35217 4.36116 4.36838 4.37619 4.38888 4.38989 4.39285 4.40578 4.40852 4.41449 4.43028 4.43741 4.43942 4.45277 4.45910 4.47560 4.48453 4.50206 4.50995 4.51781 4.52474 4.53535 4.54436 4.56286 4.57798 4.58456 4.59323 4.62276 4.63217 4.64570 4.65774 4.66190 4.68220 4.70258 4.70863 4.72303 4.73032 4.75005 4.75363 4.75852 4.77321 4.78714 4.79614 4.80833 4.81506 4.82915 4.83150 4.86063 4.86400 4.86656 4.88738 4.89914 4.90320 4.90743 4.91586 4.93301 4.94257 4.94854 4.95503 4.97520 4.99202 5.00553 5.01063 5.01924 5.04646 5.05177 5.06524 5.07173 5.08898 5.09399 5.11466 5.12813 5.13833 5.15043 5.15892 5.18631 5.19844 5.20185 5.21569 5.24640 5.25539 5.27421 5.28349 5.31920 5.33437 5.34104 5.35887 5.36755 5.37283 5.38142 5.38890 5.39303 5.39792 5.40770 5.41347 5.43479 5.44322 5.44736 5.46069 5.47251 5.48878 5.50163 5.52149 5.55272 5.56224 5.57305 5.58970 5.62147 5.64147 5.67107 5.71789 5.73495 5.76041 5.77579 5.77650 5.80387 5.81847 5.83191 5.84294 5.85816 5.86331 5.89178 5.89937 5.96696 5.97378 5.99366 6.11691 6.20167 6.27730 6.32402 6.35554 6.47401 6.54080 6.71306 6.82950 6.93484 6.99524 7.22109 7.25421 22.68579 22.84874 23.02076 23.19356 23.27007 23.28769 23.30357 23.34138 23.37968 23.49162 23.55420 23.59860 23.68123 23.76612 24.17087 44.15245 -18.95996 -10.12863 -10.06435 -10.06283 -10.06033 -10.05279 -10.05159 -10.05146 -10.05068 -10.05040 -10.05032 -10.04968 -10.04919 -10.04269 -10.03824 -10.03507 -1.01392 -0.82513 -0.79152 -0.75100 -0.71878 -0.70931 -0.69157 -0.67585 -0.64636 -0.58077 -0.56953 -0.56239 -0.52216 -0.50979 -0.47920 -0.45194 -0.43639 -0.42628 -0.41751 -0.41186 -0.40254 -0.39545 -0.38581 -0.37967 -0.37647 -0.37154 -0.36412 -0.36311 -0.34105 -0.33643 -0.33279 -0.32582 -0.31874 -0.30647 -0.30492 -0.28826 -0.25968 -0.23538 -0.22415 -0.21587 -0.20464 -0.06940 -0.05721 -0.04562 -0.03098 -0.00137 0.02075 0.05472 0.06817 0.07055 0.08010 0.08953 0.09734 0.10157 0.10703 0.11385 0.11772 0.12108 0.12461 0.12945 0.13750 0.14304 0.14720 0.14938 0.15553 0.16348 0.16651 0.17588 0.18046 0.18692 0.19021 0.20533 0.20887 0.21427 0.22794 0.22945 0.23270 0.23646 0.24002 0.25035 0.25454 0.25713 0.26252 0.26554 0.26669 0.27338 0.28144 0.28704 0.29087 0.29986 0.30284 0.31067 0.31751 0.32022 0.33173 0.33810 0.34074 0.34301 0.35003 0.35994 0.36631 0.37065 0.37857 0.38579 0.38888 0.39031 0.39520 0.39984 0.40439 0.40525 0.41001 0.41112 0.41532 0.42022 0.42376 0.42999 0.43176 0.43927 0.44402 0.45066 0.45297 0.45521 0.46203 0.46456 0.46628 0.47008 0.47850 0.48518 0.49161 0.49302 0.50004 0.50162 0.50552 0.50986 0.52630 0.53058 0.54261 0.54513 0.55301 0.56106 0.57412 0.58314 0.58847 0.59878 0.60563 0.61707 0.62292 0.62358 0.63836 0.64029 0.65086 0.65822 0.66272 0.67039 0.67462 0.68397 0.69045 0.69722 0.70618 0.71113 0.72565 0.73233 0.74597 0.74885 0.75539 0.75942 0.77232 0.78263 0.79380 0.80182 0.80916 0.82994 0.83806 0.85275 0.86724 0.87327 0.88218 0.88687 0.89361 0.89780 0.90253 0.90884 0.91833 0.92131 0.93134 0.94272 0.94941 0.95529 0.96062 0.96628 0.97157 0.98182 0.98493 0.99240 0.99933 1.00882 1.01331 1.01980 1.02465 1.03637 1.04064 1.04712 1.06053 1.06929 1.07192 1.07459 1.08269 1.09771 1.10053 1.11523 1.11895 1.13346 1.13580 1.14414 1.14603 1.15002 1.16132 1.17410 1.18086 1.18457 1.19662 1.20459 1.20685 1.21944 1.22556 1.23464 1.23881 1.24451 1.25738 1.26280 1.27182 1.27495 1.28399 1.28625 1.29138 1.29934 1.30366 1.31624 1.32018 1.32548 1.33892 1.34663 1.34886 1.35271 1.35985 1.37130 1.38184 1.39561 1.40278 1.40743 1.41648 1.42074 1.43000 1.43402 1.43895 1.44856 1.45388 1.46182 1.47237 1.47773 1.48041 1.48891 1.49637 1.50452 1.51467 1.51554 1.52286 1.53716 1.54171 1.55518 1.56370 1.57946 1.58250 1.58296 1.60053 1.60312 1.61802 1.62370 1.63910 1.64130 1.65035 1.65969 1.66560 1.67675 1.68118 1.68999 1.69467 1.71083 1.71676 1.73629 1.74470 1.75047 1.76884 1.77795 1.78906 1.80385 1.81503 1.83733 1.84375 1.86695 1.87379 1.89630 1.90226 1.90650 1.93315 1.93923 1.97322 1.98731 1.99212 1.99487 2.02015 2.02958 2.04116 2.04862 2.05872 2.07270 2.07796 2.08960 2.10653 2.11883 2.12519 2.13710 2.14867 2.16113 2.17879 2.19883 2.20642 2.23265 2.25587 2.27287 2.28137 2.28789 2.29838 2.31898 2.33039 2.34564 2.35787 2.37803 2.38788 2.39712 2.41266 2.42325 2.44168 2.45151 2.47103 2.47539 2.49624 2.50508 2.51738 2.52736 2.54807 2.55715 2.59106 2.59829 2.62425 2.63236 2.63990 2.65682 2.66113 2.67969 2.68661 2.70675 2.71224 2.71810 2.72389 2.72900 2.74056 2.75055 2.75395 2.75879 2.77229 2.78170 2.78591 2.79565 2.80606 2.81286 2.82149 2.82379 2.83202 2.83619 2.84144 2.85190 2.85986 2.86754 2.87847 2.88280 2.88590 2.89930 2.90620 2.90936 2.92700 2.93406 2.94312 2.94594 2.96211 2.96904 2.97536 2.98214 2.99590 3.01478 3.01710 3.02529 3.03174 3.03764 3.04614 3.05817 3.05966 3.06272 3.07580 3.07778 3.08854 3.09411 3.10810 3.10833 3.11797 3.11875 3.12623 3.13360 3.14084 3.14748 3.15222 3.15520 3.16189 3.17617 3.17996 3.18844 3.19579 3.20465 3.20857 3.22314 3.22867 3.23313 3.24419 3.24711 3.25561 3.26062 3.26632 3.27667 3.28439 3.29117 3.31221 3.31465 3.33224 3.33782 3.34392 3.35687 3.36026 3.37276 3.37627 3.38499 3.39190 3.39516 3.40759 3.40886 3.42548 3.43256 3.43888 3.44202 3.44293 3.46564 3.46761 3.47585 3.48344 3.48920 3.49494 3.49725 3.51277 3.51721 3.52503 3.52923 3.53264 3.53940 3.55139 3.56251 3.56764 3.57790 3.58286 3.58933 3.59307 3.60020 3.60806 3.61430 3.62039 3.62368 3.63132 3.65187 3.65770 3.66180 3.67391 3.68048 3.70813 3.71617 3.72519 3.73441 3.74599 3.75158 3.75581 3.77302 3.77993 3.79488 3.79744 3.81573 3.81827 3.83807 3.84733 3.85822 3.86253 3.87094 3.87638 3.88281 3.89424 3.90091 3.90700 3.91570 3.92419 3.93024 3.94015 3.94449 3.94960 3.95569 3.96625 3.96921 3.97811 3.98629 3.99835 4.00385 4.02130 4.03047 4.03362 4.03670 4.04447 4.05093 4.05990 4.06579 4.08006 4.08502 4.10585 4.11161 4.11860 4.13593 4.14347 4.14977 4.17611 4.18179 4.19892 4.20761 4.21861 4.22811 4.23427 4.24406 4.25292 4.25828 4.26163 4.27263 4.28078 4.28489 4.28999 4.29833 4.30138 4.31286 4.33010 4.33081 4.34153 4.35320 4.36176 4.36892 4.38147 4.39012 4.39098 4.39437 4.40687 4.40968 4.41549 4.43410 4.43983 4.44753 4.45551 4.46182 4.47839 4.48865 4.50533 4.51169 4.52101 4.52806 4.53657 4.54732 4.56702 4.58151 4.58937 4.59810 4.62459 4.63357 4.64824 4.66206 4.66763 4.68591 4.70401 4.70948 4.72816 4.73122 4.75149 4.75480 4.76228 4.77675 4.78921 4.79901 4.81180 4.81903 4.82983 4.84278 4.86195 4.86647 4.86921 4.89104 4.90201 4.90448 4.91170 4.92233 4.93949 4.94455 4.95045 4.95748 4.98202 4.99965 5.00760 5.01488 5.02574 5.05093 5.06146 5.06908 5.07266 5.09480 5.09988 5.11566 5.12935 5.14041 5.15277 5.17359 5.18936 5.20379 5.20418 5.21594 5.24922 5.25600 5.27701 5.28497 5.32310 5.33698 5.34798 5.36041 5.36978 5.37435 5.38546 5.38929 5.39636 5.40227 5.41313 5.42035 5.43407 5.44657 5.44969 5.46212 5.47357 5.49214 5.50421 5.53166 5.55356 5.56371 5.57631 5.59028 5.62191 5.64772 5.67321 5.72351 5.73661 5.76145 5.77638 5.78296 5.80716 5.82151 5.83307 5.84857 5.85892 5.86688 5.89321 5.90080 5.96747 5.97430 5.99391 6.11743 6.20175 6.27777 6.32430 6.35559 6.47412 6.54107 6.71328 6.82964 6.93496 6.99549 7.22120 7.25443 22.68178 22.84823 23.02088 23.19375 23.27044 23.28778 23.30370 23.34150 23.37976 23.49167 23.55426 23.60025 23.68172 23.76620 24.17090 44.15246 0.2648 2.2770 2.3291 3.2680 -93.8899 -79.2579 -111.1837 6.4355 -4.4271 -3.4800 0.8873 15.5193 -16.4065 6.4355 -4.4271 -3.4800 -80.3152 -582.5938 1121.3916 -9.4753 -210.0057 368.5175 4.5355 -221.6080 295.7394 -45.8131 -2336.8927 -4135.3782 -8994.6349 -423.7337 387.7859 -444.5029 2262.3037 175.2879 2605.7623 -1015.5602 -2015.9665 -1988.0606 885.9147 -31.4166 107.2838 GINC-NODO02 AIMARA 2024-10-31T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 HF=-657.1052222 S2=0.766867 S2-1=0. S2A=0.750143 RMSD=4.565e-09 Dipole=0.1041634,0.8958536,0.9163376 Quadrupole=0.6596686,11.538188,-12.1978566,4.7846132,-3.2914049,-2.5872844 PG=C01 [X(C15H17O1)] 0 -1.7733876154 4.2333125401 -2.3053837612 0 -1.3107340153 2.122816849 -2.481168277 0 -1.1565278472 3.5733567332 -2.9458781068 0 -0.1282867744 3.9507544965 -2.8269855117 0 -1.6146074167 3.8623430095 -4.3448258165 0 -1.3012498017 4.8607162576 -4.7387056342 0 -2.3019510172 3.1318145602 -5.017210363 0 -1.0438311836 2.0122021251 -0.9784210709 0 -1.746917382 2.6451329399 -0.4144657987 0 -1.1642318695 0.9750014736 -0.6298422272 0 -0.0219354102 2.3375134399 -0.7259852032 0 -0.9588920422 0.1931662241 -4.0361291976 0 -0.4354004235 1.1280910033 -3.26172568 0 1.0555461407 1.2058850885 -3.0916905919 0 -2.258781746 -0.2646956286 -4.5456246347 0 -3.0222059875 0.5243691949 -4.4224144915 0 -2.2026453869 -0.5001618001 -5.6207721905 0 -2.5983168821 -1.1746543993 -4.0252982122 0 1.7633140532 2.3435444477 -3.7491128551 0 2.8012912993 3.0258196384 -3.0976606209 0 1.3940897419 2.7581307853 -5.0378501835 0 3.4544805133 4.0896669549 -3.7193804363 0 3.08434357 2.7330913558 -2.0835234358 0 2.0482958099 3.8195727829 -5.6602656307 0 0.5834650194 2.240391018 -5.556128346 0 3.0801529846 4.4910752858 -5.0022864612 0 4.2554446702 4.614646446 -3.1931083952 0 1.7487236215 4.1253581806 -6.6656730599 0 3.5882694804 5.3282583765 -5.4867126709 0 1.720185417 0.2847766108 -2.3793459505 0 2.809415751 0.3162567028 -2.2774196724 0 1.191311133 -0.5353547227 -1.8860620238 0 -2.3562554041 1.8332240298 -2.6648344888 Gaussian 16 31-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM06 def2TZVPP SP #pM06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheckguess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,8,30,12,26,22,24,20,21,3,5,2,14,19,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.7734,4.2333,-2.3054;-1.3107,2.1228,-2.4812;-1.1565,3.5734,-2.9459;-.1283,3.9508,-2.827;-1.6146,3.8623,-4.3448;-1.3013,4.8607,-4.7387;-2.302,3.1318,-5.0172;-1.0438,2.0122,-.9784;-1.7469,2.6451,-.4145;-1.1642,.975,-.6298;-.0219,2.3375,-.726;-.9589,.1932,-4.0361;-.4354,1.1281,-3.2617;1.0555,1.2059,-3.0917;-2.2588,-.2647,-4.5456;-3.0222,.5244,-4.4224;-2.2026,-.5002,-5.6208;-2.5983,-1.1747,-4.0253;1.7633,2.3435,-3.7491;2.8013,3.0258,-3.0977;1.3941,2.7581,-5.0378;3.4545,4.0897,-3.7194;3.0843,2.7331,-2.0835;2.0483,3.8196,-5.6603;.5835,2.2404,-5.5561;3.0802,4.4911,-5.0023;4.2554,4.6146,-3.1931;1.7487,4.1254,-6.6657;3.5883,5.3283,-5.4867;1.7202,.2848,-2.3793;2.8094,.3163,-2.2774;1.1913,-.5354,-1.8861;-2.3563,1.8332,-2.6648; chk=RAld_Eny_CPh_p_opt.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=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "RAld_Eny_CPh_p_opt.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.167750 0.000000 1.107380 1.530948 0.000000 1.748789 2.204343 1.101746 0.000000 2.078979 2.567394 1.500135 2.126218 0.000000 2.556874 3.548614 2.211893 2.420443 1.118071 0.000000 2.974337 2.903807 2.407773 3.192579 1.207565 2.016945 0.000000 2.688199 1.530269 2.514118 2.830794 3.883489 4.724409 4.375868 0.000000 2.469532 2.175851 2.760110 3.185100 4.116654 4.879188 4.661564 1.101352 0.000000 3.714176 2.183197 3.480737 3.841318 4.726593 5.656882 5.019487 1.100813 1.781923 0.000000 3.025911 2.188096 2.782541 2.651049 4.237655 4.909697 4.923820 1.101736 1.779673 1.780596 0.000000 4.470086 2.503048 3.557161 4.033783 3.740069 4.732531 3.376682 3.558888 4.444049 3.500889 4.053784 0.000000 3.513858 1.537842 2.568873 2.872411 3.168559 4.106538 3.252790 2.522959 3.482583 2.735223 2.839654 1.322055 0.000000 4.217400 2.610131 3.243371 3.000973 3.969488 4.650262 4.323149 3.086007 4.134340 3.322863 2.835156 2.444489 1.502626 0.000000 5.048402 3.295602 4.301720 5.026206 4.181833 5.217662 3.429364 4.402875 5.078935 4.250675 5.134649 1.469332 2.629253 3.906572 0.000000 4.449452 3.041810 3.867459 4.760281 3.623455 4.676071 2.769715 4.241309 4.710377 4.247204 5.094380 2.125130 2.898835 4.343196 1.104817 0.000000 5.794984 4.187199 4.984273 5.649678 4.583151 5.507229 3.683124 5.404280 6.099688 5.306957 6.063566 2.130427 3.367412 4.463481 1.102061 1.776909 0.000000 5.734520 3.862062 5.078141 5.814363 5.142093 6.214260 4.429153 4.675034 5.324826 4.266936 5.464296 2.135126 3.250213 4.459743 1.101839 1.795568 1.776804 0.000000 4.261905 3.332593 3.268501 2.647942 3.751263 4.087420 4.330799 3.958104 4.851036 4.491468 3.510905 3.480935 2.559144 1.492450 4.859486 5.163713 5.226721 5.610510 0.000000 4.797231 4.254906 3.998396 3.084023 4.664263 4.784425 5.453347 4.505948 5.294399 5.101113 3.750896 4.800378 3.755591 2.521869 6.207127 6.474979 6.621029 6.903641 1.402600 0.000000 4.435701 3.775754 3.398027 2.937329 3.278998 3.431502 3.714940 4.793624 5.590561 5.399546 4.557875 3.622018 3.026331 2.512293 4.766890 4.987196 4.888023 5.694855 1.403229 2.411682 0.000000 5.417622 5.301786 4.703858 3.694846 5.112584 4.924481 5.978156 5.662466 6.329588 6.370156 4.910797 5.895838 4.910352 3.803298 7.230803 7.426511 7.528937 8.027641 2.431023 1.394619 2.785060 0.000000 5.088953 4.455027 4.408480 3.515172 5.335620 5.550695 6.146354 4.333908 5.112198 4.822288 3.412970 5.158647 4.043858 2.732175 6.602852 6.902088 7.135706 7.164747 2.161262 1.092832 3.403767 2.157157 0.000000 5.102125 4.926329 4.207067 3.575220 3.892181 3.626666 4.450975 5.894702 6.580377 6.611889 5.552430 4.983154 4.377878 3.796642 6.039420 6.172571 6.060707 7.014730 2.431538 2.786394 1.393573 2.411917 3.879036 0.000000 4.482614 3.613474 3.408486 3.298508 2.988228 3.329630 3.067685 4.863699 5.659611 5.378099 4.868904 2.979999 2.745830 2.714133 3.921090 4.151012 3.908608 4.912200 2.160553 3.402898 1.092602 3.877653 4.307683 2.156476 0.000000 5.558469 5.589685 4.797967 3.913817 4.782085 4.404861 5.551113 6.272444 6.910587 7.035328 5.705045 5.976568 5.167043 4.306029 7.164504 7.301356 7.294034 8.080843 2.813609 2.419161 2.418092 1.395384 3.407301 1.395916 3.406724 0.000000 6.105759 6.139904 5.516779 4.448809 6.029090 5.772891 6.966030 6.305544 6.901318 7.013576 5.437648 6.888358 5.845067 4.676461 8.250601 8.438351 8.588466 9.010138 3.417274 2.155932 3.877767 1.092753 2.478489 3.404484 4.970351 2.160950 0.000000 5.606161 5.557026 4.752059 4.276585 4.094814 3.681887 4.484699 6.678969 7.313560 7.405492 6.450699 5.450488 5.033971 4.666601 6.310886 6.384442 6.172566 7.345643 3.417806 3.879123 2.155199 3.404632 4.971759 1.092745 2.478310 2.161784 4.310656 0.000000 6.329860 6.580911 5.661150 4.773307 5.524739 4.968451 6.303927 7.264797 7.835245 8.070087 6.681516 7.010709 6.227511 5.398591 8.145845 8.240659 8.217247 9.093814 3.906179 3.410004 3.409026 2.162284 4.309354 2.162816 4.309129 1.092578 2.492987 2.494162 0.000000 5.272709 3.546157 4.405814 4.129967 5.270952 5.969495 5.589413 3.547728 4.631721 3.443405 3.159480 3.151314 2.477160 1.340754 4.563646 5.169314 5.148939 4.846500 2.473185 3.032834 3.645746 4.390975 2.818277 4.833929 3.899809 5.140260 5.083062 5.755300 6.211455 0.000000 6.028781 4.503422 5.175350 4.705496 6.034971 6.603606 6.446696 4.405808 5.445588 4.351819 3.809065 4.160331 3.486655 2.128505 5.582910 6.217083 6.079910 5.875497 2.714794 2.831006 3.947895 4.090719 2.440137 4.929115 4.405347 4.992725 4.626623 5.906868 6.002194 1.094442 0.000000 5.630760 3.698683 4.849440 4.769890 5.767013 6.593028 5.954419 3.508521 4.573214 3.067221 3.327329 3.126804 2.702904 2.122237 4.364593 5.030887 5.046607 4.398445 3.476522 4.091695 4.563106 5.465695 3.782235 5.826185 4.641511 6.208347 6.133498 6.699077 7.286429 1.093459 1.869937 0.000000 2.495869 1.100324 2.132227 3.077998 2.736738 3.818336 2.687556 2.144407 2.468734 2.509713 3.076117 2.553990 2.131473 3.495161 2.819245 2.290345 3.769065 3.310104 4.290331 5.311300 4.533403 6.322045 5.545070 5.684915 4.143347 6.487094 7.192354 6.173446 7.450882 4.369961 5.397725 4.336113 0.000000 0.7384377 0.4218112 0.3658582 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= 825 825 825 825 825 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.678553876676 -656.700291893424 -0.021738016748 -656.699259279126 0.001032614298 -656.701056442211 -0.001797163085 -656.701072020704 -0.000015578493 -656.701080224581 -0.000008203877 -656.701080783200 -0.000000558618 -656.701081118193 -0.000000334993 -656.701081226550 -0.000000108357 -656.701081294195 -0.000000067645 -656.701081311253 -0.000000017058 -656.701081315095 -0.000000003842 -656.701081315371 -0.000000000276 -656.701081315432 -0.000000000060 -656.701081315427 0.000000000005 -656.701081315443 -0.000000000017 -656.701081315 16 0.7689 6.529676623733e+02 -3.649602227159e+03 1.278258196937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525802295 LenY= 7525110903 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. 0.7689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.00097 0.04963 -0.00246 0.00008 0.00005 -0.00005 0.00103 -0.00323 0.00109 0.00027 0.00013 0.32037 -0.01738 0.04078 0.01308 0.02406 0.01120 0.00202 -0.00470 0.00145 -0.00055 0.00010 -0.00002 -0.00010 0.00007 -0.00000 0.00001 0.00001 0.00000 -0.00683 0.00006 0.00007 -0.00087 4.35189 55.79764 -2.76844 0.36532 0.05174 -0.23564 -0.62547 -3.62565 4.85695 1.19170 0.56175 360.15618 -19.53981 45.84266 14.70241 107.53562 50.05721 9.03249 -5.28356 1.62841 -0.61568 0.11271 -0.09322 -0.11672 0.30597 -0.00468 0.04241 0.03648 0.01131 -7.68021 0.27150 0.31092 -3.87445 1.55286 19.90998 -0.98785 0.13036 0.01846 -0.08408 -0.22318 -1.29372 1.73308 0.42523 0.20045 128.51268 -6.97229 16.35780 5.24618 38.37138 17.86166 3.22302 -1.88531 0.58106 -0.21969 0.04022 -0.03326 -0.04165 0.10918 -0.00167 0.01513 0.01302 0.00403 -2.74049 0.09688 0.11094 -1.38250 1.45163 18.61209 -0.92345 0.12186 0.01726 -0.07860 -0.20863 -1.20939 1.62011 0.39751 0.18738 120.13517 -6.51778 15.29147 4.90420 35.87002 16.69729 3.01291 -1.76241 0.54318 -0.20537 0.03760 -0.03109 -0.03893 0.10206 -0.00156 0.01415 0.01217 0.00377 -2.56184 0.09056 0.10371 -1.29238 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 -0.001562 -0.011095 -0.002296 -0.001450 -0.001762 -0.001158 -0.001156 -0.002125 -0.001536 -0.002562 -0.001321 0.225433 0.051054 0.031373 0.063298 0.014863 0.001934 0.010687 0.001134 0.001071 -0.000941 0.000191 0.000717 0.000162 -0.001892 0.000502 0.000268 -0.000312 0.000059 0.002244 0.002417 0.000656 0.004861 0.002560 0.015499 0.003587 0.002987 0.003803 0.002192 0.005299 -0.000802 -0.000424 -0.001991 -0.000747 -0.016578 0.010252 -0.019902 -0.033448 -0.004045 -0.009897 0.001451 0.000682 0.000704 0.002661 0.000561 -0.000222 0.000683 0.004559 0.000329 0.000150 0.000641 0.000325 0.000349 -0.001608 -0.004733 -0.001022 -0.000998 -0.004403 -0.001291 -0.001537 -0.002041 -0.001034 -0.004144 0.002927 0.001960 0.004553 0.002068 -0.208856 -0.061306 -0.011471 -0.029850 -0.010818 0.007963 -0.012138 -0.001816 -0.001775 -0.001720 -0.000752 -0.000495 -0.000846 -0.002667 -0.000831 -0.000418 -0.000329 -0.000383 -0.002592 -0.000809 0.004076 -0.003839 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 -0.000721 -0.040308 -0.000904 0.001343 -0.000712 -0.000182 -0.003152 -0.000306 -0.000422 -0.000180 0.000355 -0.630668 0.015884 0.027677 0.004188 -0.005513 0.005323 0.014104 0.002966 0.002143 0.003287 0.001078 0.001271 0.001637 0.005194 0.000602 0.000649 0.000914 0.000587 0.003221 0.000303 -0.001178 -0.004393 -0.000260 -0.033738 0.000128 0.000030 0.000765 0.000015 0.000408 -0.001326 -0.000608 -0.000145 0.001353 -0.469929 0.025012 0.030189 0.012278 0.003825 0.016901 -0.001969 0.001986 0.000476 -0.000659 0.000084 0.000995 -0.000472 -0.002384 -0.000401 0.000137 -0.000542 -0.000171 0.008190 0.003022 0.006571 -0.004124 0.001229 0.053102 0.001315 0.001083 -0.000783 -0.000495 -0.004569 0.001304 0.001789 0.001389 0.002133 0.228578 0.154641 0.020080 0.003301 0.000673 0.007449 -0.001718 0.001670 0.000719 -0.000254 -0.000002 0.000721 -0.000895 -0.004984 -0.000072 0.000122 -0.000876 -0.000207 -0.000236 0.000110 -0.001600 0.008189 0.981 0.1231 0.1499 -0.1049 -0.3137 0.9437 -0.1632 0.9415 0.2948 -0.0017 -0.0014 0.0031 -0.903 -0.735 1.638 -0.322 -0.262 0.585 -0.301 -0.245 0.546 1 H 1 0.0183 -0.6317 0.775 0.8824 0.3747 0.2846 -0.4702 0.6786 0.5643 -0.0485 -0.0391 0.0876 -6.506 -5.246 11.752 -2.321 -1.872 4.193 -2.17 -1.75 3.92 2 C 13 0.9286 0.2037 -0.3103 0.3466 -0.1767 0.9212 -0.1328 0.963 0.2347 -0.0025 -0.0015 0.004 -0.34 -0.201 0.541 -0.121 -0.072 0.193 -0.114 -0.067 0.18 3 C 13 0.6932 -0.3234 0.6441 -0.6745 0.0237 0.7379 0.2539 0.946 0.2017 -0.002 -0.0015 0.0036 -1.093 -0.816 1.909 -0.39 -0.291 0.681 -0.365 -0.272 0.637 4 H 1 -0.6273 0.0252 0.7784 0.7662 0.1993 0.611 -0.1397 0.9796 -0.1443 -0.0027 -0.0013 0.004 -0.36 -0.179 0.539 -0.128 -0.064 0.192 -0.12 -0.06 0.18 5 C 13 0.9793 0.0805 0.1858 -0.1954 0.1351 0.9714 -0.0531 0.9876 -0.148 -0.0012 -0.0011 0.0023 -0.624 -0.59 1.214 -0.223 -0.211 0.433 -0.208 -0.197 0.405 6 H 1 0.1846 0.4079 0.8942 0.9311 0.2186 -0.292 -0.3145 0.8865 -0.3394 -0.0061 -0.002 0.0082 0.445 0.146 -0.591 0.159 0.052 -0.211 0.148 0.049 -0.197 7 O 17 0.9702 -0.0114 0.242 0.0802 0.9576 -0.2766 -0.2286 0.2877 0.93 -0.0025 -0.0012 0.0037 -0.329 -0.162 0.491 -0.117 -0.058 0.175 -0.11 -0.054 0.164 8 C 13 0.9503 0.3114 0.0057 -0.2679 0.8267 -0.4948 -0.1588 0.4687 0.869 -0.0017 -0.0014 0.003 -0.895 -0.724 1.62 -0.319 -0.258 0.578 -0.299 -0.242 0.54 9 H 1 0.9228 0.3813 -0.0552 -0.3845 0.9026 -0.1936 -0.024 0.1999 0.9795 -0.0026 -0.0022 0.0048 -1.402 -1.181 2.582 -0.5 -0.421 0.921 -0.468 -0.394 0.861 10 H 1 0.5734 0.6408 -0.5105 0.7743 -0.6274 0.0822 0.2676 0.4424 0.856 -0.0021 -0.0015 0.0036 -1.136 -0.781 1.917 -0.405 -0.279 0.684 -0.379 -0.261 0.64 11 H 1 0.6835 0.5357 0.4958 -0.0632 -0.6333 0.7714 0.7272 -0.5586 -0.399 -0.6097 -0.358 0.9677 -81.819 -48.038 129.857 -29.195 -17.141 46.336 -27.292 -16.024 43.315 12 C 13 -0.0415 -0.6189 0.7844 0.9544 -0.2567 -0.1521 0.2955 0.7423 0.6014 -0.1847 0.0428 0.1419 -24.779 5.743 19.036 -8.842 2.049 6.793 -8.265 1.916 6.35 13 C 13 -0.0894 0.826 -0.5565 -0.581 0.4106 0.7028 0.809 0.3862 0.4432 -0.0364 -0.0247 0.0611 -4.888 -3.314 8.202 -1.744 -1.183 2.927 -1.63 -1.106 2.736 14 C 13 0.0343 0.8287 -0.5586 -0.1334 0.5578 0.8192 0.9905 0.0464 0.1297 -0.0355 -0.0296 0.0651 -4.764 -3.972 8.736 -1.7 -1.417 3.117 -1.589 -1.325 2.914 15 C 13 -0.183 -0.2161 0.9591 0.2121 0.9439 0.2532 0.96 -0.2498 0.1268 -0.0117 -0.0051 0.0168 -6.242 -2.723 8.965 -2.227 -0.972 3.199 -2.082 -0.908 2.99 16 H 1 0.4039 0.7084 -0.5788 0.6756 -0.6576 -0.3334 0.6168 0.2563 0.7442 -0.0129 -0.0116 0.0245 -6.909 -6.183 13.092 -2.465 -2.206 4.671 -2.304 -2.062 4.367 17 H 1 0.0247 0.0986 0.9948 -0.5902 0.8046 -0.0651 0.8068 0.5856 -0.078 -0.0124 -0.0088 0.0211 -6.593 -4.672 11.265 -2.353 -1.667 4.02 -2.199 -1.558 3.758 18 H 1 -0.3628 -0.1319 0.9225 -0.628 0.766 -0.1374 0.6885 0.6291 0.3607 -0.0028 -0.002 0.0049 -0.381 -0.275 0.656 -0.136 -0.098 0.234 -0.127 -0.092 0.219 19 C 13 0.071 -0.3113 0.9477 0.6893 -0.6714 -0.2722 0.721 0.6725 0.1669 -0.002 -0.0012 0.0032 -0.265 -0.162 0.427 -0.095 -0.058 0.152 -0.088 -0.054 0.142 20 C 13 0.8258 -0.4619 0.3237 -0.2365 0.2375 0.9422 0.5121 0.8545 -0.0869 -0.003 -0.0016 0.0047 -0.408 -0.217 0.625 -0.145 -0.077 0.223 -0.136 -0.072 0.208 21 C 13 -0.4753 0.3767 0.7951 0.5984 -0.524 0.606 0.6449 0.7639 0.0236 -8.0E-4 -7.0E-4 0.0015 -0.108 -0.09 0.197 -0.038 -0.032 0.07 -0.036 -0.03 0.066 22 C 13 -0.4083 0.8499 -0.3331 -0.5298 0.0766 0.8447 0.7434 0.5213 0.419 -0.0011 -0.0011 0.0022 -0.595 -0.562 1.157 -0.212 -0.201 0.413 -0.199 -0.188 0.386 23 H 1 -0.4785 0.6342 0.6073 0.6347 -0.2281 0.7383 0.6068 0.7387 -0.2934 -0.0014 -0.001 0.0024 -0.189 -0.131 0.32 -0.067 -0.047 0.114 -0.063 -0.044 0.107 24 C 13 -0.295 0.551 0.7807 0.8498 -0.2221 0.4779 0.4367 0.8044 -0.4027 -0.0053 -0.0046 0.0099 -2.819 -2.449 5.268 -1.006 -0.874 1.88 -0.94 -0.817 1.757 25 H 1 0.2983 -0.0868 0.9505 -0.5749 0.7786 0.2515 0.7619 0.6215 -0.1824 -9.0E-4 -1.0E-4 0.0011 -0.127 -0.019 0.146 -0.045 -0.007 0.052 -0.043 -0.006 0.049 26 C 13 -0.507 0.3961 0.7655 -0.4558 0.6306 -0.6282 0.7316 0.6674 0.1392 -4.0E-4 -4.0E-4 9.0E-4 -0.238 -0.235 0.473 -0.085 -0.084 0.169 -0.079 -0.078 0.158 27 H 1 0.8801 -0.3408 0.3305 -0.0987 0.5496 0.8295 0.4644 0.7627 -0.4501 -9.0E-4 -8.0E-4 0.0017 -0.464 -0.451 0.915 -0.165 -0.161 0.326 -0.155 -0.15 0.305 28 H 1 0.2454 0.0728 0.9667 0.7531 -0.6422 -0.1428 0.6104 0.7631 -0.2124 -4.0E-4 -4.0E-4 9.0E-4 -0.236 -0.218 0.454 -0.084 -0.078 0.162 -0.079 -0.073 0.152 29 H 1 -0.6081 0.2239 0.7616 -0.0878 0.9345 -0.3449 0.789 0.2766 0.5486 -0.0092 1.0E-4 0.0091 -1.235 0.018 1.217 -0.441 0.006 0.434 -0.412 0.006 0.406 30 C 13 -0.5158 0.0613 0.8545 -0.0146 0.9967 -0.0803 0.8566 0.0539 0.5131 -0.0026 -0.0016 0.0042 -1.401 -0.865 2.266 -0.5 -0.309 0.808 -0.467 -0.289 0.756 31 H 1 0.0228 0.9873 0.1573 0.7957 0.0774 -0.6008 0.6053 -0.1389 0.7838 -0.005 -0.0044 0.0094 -2.676 -2.358 5.034 -0.955 -0.841 1.796 -0.892 -0.787 1.679 32 H 1 PT8351.700S 2024-10-31T18:12:06.000 -10.24966 -10.24251 -10.24233 -10.24215 -10.24165 -10.24119 -10.24054 -10.23878 -10.23622 -10.22913 -10.22292 -1.06806 -0.87623 -0.84451 -0.80045 -0.77921 -0.75680 -0.74065 -0.72369 -0.69485 -0.62874 -0.61980 -0.61088 -0.57406 -0.56166 -0.53247 -0.50147 -0.49028 -0.47716 -0.46999 -0.46545 -0.45119 -0.44772 -0.43489 -0.43273 -0.42529 -0.42216 -0.41550 -0.41042 -0.38684 -0.38291 -0.37982 -0.37151 -0.36629 -0.35204 -0.35105 -0.33429 -0.30044 -0.27358 -0.26926 -0.26183 -0.24483 -0.21570 -0.03305 -0.01997 -0.00446 0.01405 0.03934 0.04388 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1.85176 1.85832 1.87907 1.88823 1.91563 1.92957 1.93327 1.93648 1.96400 1.98188 1.98889 1.99122 2.00144 2.02150 2.03256 2.03527 2.05059 2.06648 2.07210 2.08744 2.09003 2.10251 2.12181 2.14238 2.16538 2.17718 2.19768 2.21443 2.22889 2.23077 2.23808 2.25453 2.27514 2.28435 2.30651 2.31516 2.33157 2.33669 2.35454 2.36582 2.38164 2.39856 2.41535 2.42211 2.43404 2.44409 2.45389 2.47283 2.48973 2.49598 2.52545 2.53905 2.55967 2.56410 2.57773 2.58795 2.59515 2.61208 2.62429 2.64403 2.64668 2.65048 2.65561 2.65809 2.66864 2.68075 2.68380 2.68913 2.69999 2.70987 2.71342 2.72379 2.72985 2.73983 2.74414 2.75357 2.75816 2.76263 2.77072 2.77674 2.78254 2.79117 2.80104 2.80230 2.80896 2.82717 2.83206 2.83793 2.85329 2.85908 2.86904 2.87399 2.88807 2.89446 2.89654 2.91080 2.92004 2.93599 2.93758 2.94666 2.95409 2.95577 2.96405 2.97302 2.97933 2.98134 2.99231 2.99493 2.99941 3.01059 3.01784 3.02584 3.03221 3.03511 3.03868 3.04873 3.05810 3.06098 3.06764 3.07454 3.07718 3.08987 3.09293 3.10152 3.10773 3.11525 3.12129 3.12970 3.13584 3.14607 3.15104 3.15799 3.16043 3.17156 3.17312 3.19005 3.19172 3.19509 3.21317 3.21640 3.23550 3.23964 3.24429 3.25697 3.26253 3.26996 3.27621 3.28599 3.28865 3.29340 3.29997 3.30971 3.31492 3.32021 3.33063 3.33119 3.33761 3.35293 3.35704 3.36734 3.37055 3.37637 3.38359 3.39170 3.39692 3.40626 3.40675 3.41359 3.41780 3.42951 3.43630 3.44931 3.45387 3.46012 3.46666 3.47286 3.47658 3.48050 3.49225 3.49691 3.50368 3.50711 3.51661 3.53104 3.53905 3.54496 3.55788 3.56086 3.58585 3.59160 3.59835 3.60818 3.62041 3.62658 3.63422 3.64680 3.65155 3.66602 3.66772 3.68054 3.69009 3.70490 3.71500 3.72728 3.73166 3.73354 3.73929 3.74193 3.75018 3.75902 3.76240 3.77587 3.78382 3.79443 3.79459 3.80257 3.80893 3.81664 3.82399 3.82484 3.84122 3.84610 3.85335 3.85945 3.87587 3.87776 3.88477 3.88753 3.89310 3.90073 3.91344 3.91816 3.92752 3.94088 3.95501 3.95795 3.96355 3.98627 3.99257 3.99592 4.02117 4.02635 4.04018 4.05094 4.06038 4.06909 4.07213 4.07981 4.08664 4.08984 4.09926 4.10737 4.11253 4.11722 4.12685 4.13325 4.13807 4.15101 4.16096 4.16606 4.17429 4.18449 4.19278 4.20104 4.21400 4.21811 4.22355 4.22608 4.23270 4.24065 4.24505 4.25855 4.26941 4.27158 4.28434 4.29255 4.30538 4.31356 4.32808 4.34255 4.34740 4.35359 4.36736 4.37592 4.39176 4.40095 4.41603 4.42264 4.44025 4.45184 4.46751 4.47447 4.48253 4.50172 4.51270 4.52682 4.53366 4.53941 4.56477 4.57022 4.57646 4.59254 4.59972 4.60505 4.62279 4.62694 4.63522 4.64970 4.66852 4.67261 4.67669 4.69792 4.70966 4.71286 4.72526 4.73455 4.74521 4.75150 4.75413 4.76272 4.78108 4.79829 4.81055 4.81344 4.82788 4.84535 4.85153 4.86779 4.88132 4.88978 4.89990 4.91178 4.92860 4.94959 4.95427 4.96966 4.98013 4.99407 5.00299 5.02338 5.05494 5.05873 5.07269 5.08687 5.11049 5.12611 5.13723 5.14787 5.15983 5.16486 5.17487 5.18082 5.18955 5.19139 5.20788 5.22638 5.22831 5.23072 5.24703 5.25268 5.26195 5.27239 5.29141 5.32083 5.33247 5.35077 5.36139 5.36526 5.38972 5.43034 5.46410 5.50759 5.51621 5.54724 5.56345 5.57232 5.59142 5.60899 5.61849 5.62486 5.63923 5.65351 5.66656 5.70481 5.75839 5.76742 5.78762 5.87810 5.96001 6.02281 6.07488 6.21600 6.33269 6.47989 6.54331 6.62975 6.77694 6.87009 7.08445 7.11666 22.56052 22.72412 22.89744 23.06851 23.14424 23.16185 23.17896 23.21487 23.25292 23.35819 23.42556 23.47220 23.55020 23.63542 24.03470 43.93671 0.3753 2.3888 2.3481 3.3706 -94.5414 -78.9559 -111.7951 6.9246 -4.6076 -4.2701 0.5561 16.1416 -16.6976 6.9246 -4.6076 -4.2701 -78.8893 -581.0144 1127.0364 -7.2919 -210.4024 372.3760 4.8154 -217.9449 292.0653 -48.2207 -2358.4837 -4137.7574 -9041.9299 -415.6584 387.3724 -437.7803 2242.2476 173.7483 2589.8066 -1013.6246 -2041.0550 -1968.0574 889.6419 -42.9460 119.4761 GINC-NODO02 AIMARA 2024-10-31T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 HF=-656.7010813 S2=0.768902 S2-1=0. S2A=0.750145 RMSD=8.336e-09 Dipole=0.1476496,0.9398128,0.92382 Quadrupole=0.4134111,12.0008502,-12.4142613,5.1482853,-3.4256081,-3.1746876 PG=C01 [X(C15H17O1)] 0 -1.7733876154 4.2333125401 -2.3053837612 0 -1.3107340153 2.122816849 -2.481168277 0 -1.1565278472 3.5733567332 -2.9458781068 0 -0.1282867744 3.9507544965 -2.8269855117 0 -1.6146074167 3.8623430095 -4.3448258165 0 -1.3012498017 4.8607162576 -4.7387056342 0 -2.3019510172 3.1318145602 -5.017210363 0 -1.0438311836 2.0122021251 -0.9784210709 0 -1.746917382 2.6451329399 -0.4144657987 0 -1.1642318695 0.9750014736 -0.6298422272 0 -0.0219354102 2.3375134399 -0.7259852032 0 -0.9588920422 0.1931662241 -4.0361291976 0 -0.4354004235 1.1280910033 -3.26172568 0 1.0555461407 1.2058850885 -3.0916905919 0 -2.258781746 -0.2646956286 -4.5456246347 0 -3.0222059875 0.5243691949 -4.4224144915 0 -2.2026453869 -0.5001618001 -5.6207721905 0 -2.5983168821 -1.1746543993 -4.0252982122 0 1.7633140532 2.3435444477 -3.7491128551 0 2.8012912993 3.0258196384 -3.0976606209 0 1.3940897419 2.7581307853 -5.0378501835 0 3.4544805133 4.0896669549 -3.7193804363 0 3.08434357 2.7330913558 -2.0835234358 0 2.0482958099 3.8195727829 -5.6602656307 0 0.5834650194 2.240391018 -5.556128346 0 3.0801529846 4.4910752858 -5.0022864612 0 4.2554446702 4.614646446 -3.1931083952 0 1.7487236215 4.1253581806 -6.6656730599 0 3.5882694804 5.3282583765 -5.4867126709 0 1.720185417 0.2847766108 -2.3793459505 0 2.809415751 0.3162567028 -2.2774196724 0 1.191311133 -0.5353547227 -1.8860620238 0 -2.3562554041 1.8332240298 -2.6648344888 Gaussian 16 31-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,8,30,12,26,22,24,20,21,3,5,2,14,19,13,7/E:(6,7)(8,9)/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.1/rA:33nHCCHC3HO1CHHHC2C3C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s2s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.7734,4.2333,-2.3054;-1.3107,2.1228,-2.4812;-1.1565,3.5734,-2.9459;-.1283,3.9508,-2.827;-1.6146,3.8623,-4.3448;-1.3013,4.8607,-4.7387;-2.302,3.1318,-5.0172;-1.0438,2.0122,-.9784;-1.7469,2.6451,-.4145;-1.1642,.975,-.6298;-.0219,2.3375,-.726;-.9589,.1932,-4.0361;-.4354,1.1281,-3.2617;1.0555,1.2059,-3.0917;-2.2588,-.2647,-4.5456;-3.0222,.5244,-4.4224;-2.2026,-.5002,-5.6208;-2.5983,-1.1747,-4.0253;1.7633,2.3435,-3.7491;2.8013,3.0258,-3.0977;1.3941,2.7581,-5.0378;3.4545,4.0897,-3.7194;3.0843,2.7331,-2.0835;2.0483,3.8196,-5.6603;.5835,2.2404,-5.5561;3.0802,4.4911,-5.0023;4.2554,4.6146,-3.1931;1.7487,4.1254,-6.6657;3.5883,5.3283,-5.4867;1.7202,.2848,-2.3793;2.8094,.3163,-2.2774;1.1913,-.5354,-1.8861;-2.3563,1.8332,-2.6648; chk=RAld_Eny_CPh_p_opt.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "RAld_Eny_CPh_p_opt.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 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) -0.0379153149 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.167750 0.000000 1.107380 1.530948 0.000000 1.748789 2.204343 1.101746 0.000000 2.078979 2.567394 1.500135 2.126218 0.000000 2.556874 3.548614 2.211893 2.420443 1.118071 0.000000 2.974337 2.903807 2.407773 3.192579 1.207565 2.016945 0.000000 2.688199 1.530269 2.514118 2.830794 3.883489 4.724409 4.375868 0.000000 2.469532 2.175851 2.760110 3.185100 4.116654 4.879188 4.661564 1.101352 0.000000 3.714176 2.183197 3.480737 3.841318 4.726593 5.656882 5.019487 1.100813 1.781923 0.000000 3.025911 2.188096 2.782541 2.651049 4.237655 4.909697 4.923820 1.101736 1.779673 1.780596 0.000000 4.470086 2.503048 3.557161 4.033783 3.740069 4.732531 3.376682 3.558888 4.444049 3.500889 4.053784 0.000000 3.513858 1.537842 2.568873 2.872411 3.168559 4.106538 3.252790 2.522959 3.482583 2.735223 2.839654 1.322055 0.000000 4.217400 2.610131 3.243371 3.000973 3.969488 4.650262 4.323149 3.086007 4.134340 3.322863 2.835156 2.444489 1.502626 0.000000 5.048402 3.295602 4.301720 5.026206 4.181833 5.217662 3.429364 4.402875 5.078935 4.250675 5.134649 1.469332 2.629253 3.906572 0.000000 4.449452 3.041810 3.867459 4.760281 3.623455 4.676071 2.769715 4.241309 4.710377 4.247204 5.094380 2.125130 2.898835 4.343196 1.104817 0.000000 5.794984 4.187199 4.984273 5.649678 4.583151 5.507229 3.683124 5.404280 6.099688 5.306957 6.063566 2.130427 3.367412 4.463481 1.102061 1.776909 0.000000 5.734520 3.862062 5.078141 5.814363 5.142093 6.214260 4.429153 4.675034 5.324826 4.266936 5.464296 2.135126 3.250213 4.459743 1.101839 1.795568 1.776804 0.000000 4.261905 3.332593 3.268501 2.647942 3.751263 4.087420 4.330799 3.958104 4.851036 4.491468 3.510905 3.480935 2.559144 1.492450 4.859486 5.163713 5.226721 5.610510 0.000000 4.797231 4.254906 3.998396 3.084023 4.664263 4.784425 5.453347 4.505948 5.294399 5.101113 3.750896 4.800378 3.755591 2.521869 6.207127 6.474979 6.621029 6.903641 1.402600 0.000000 4.435701 3.775754 3.398027 2.937329 3.278998 3.431502 3.714940 4.793624 5.590561 5.399546 4.557875 3.622018 3.026331 2.512293 4.766890 4.987196 4.888023 5.694855 1.403229 2.411682 0.000000 5.417622 5.301786 4.703858 3.694846 5.112584 4.924481 5.978156 5.662466 6.329588 6.370156 4.910797 5.895838 4.910352 3.803298 7.230803 7.426511 7.528937 8.027641 2.431023 1.394619 2.785060 0.000000 5.088953 4.455027 4.408480 3.515172 5.335620 5.550695 6.146354 4.333908 5.112198 4.822288 3.412970 5.158647 4.043858 2.732175 6.602852 6.902088 7.135706 7.164747 2.161262 1.092832 3.403767 2.157157 0.000000 5.102125 4.926329 4.207067 3.575220 3.892181 3.626666 4.450975 5.894702 6.580377 6.611889 5.552430 4.983154 4.377878 3.796642 6.039420 6.172571 6.060707 7.014730 2.431538 2.786394 1.393573 2.411917 3.879036 0.000000 4.482614 3.613474 3.408486 3.298508 2.988228 3.329630 3.067685 4.863699 5.659611 5.378099 4.868904 2.979999 2.745830 2.714133 3.921090 4.151012 3.908608 4.912200 2.160553 3.402898 1.092602 3.877653 4.307683 2.156476 0.000000 5.558469 5.589685 4.797967 3.913817 4.782085 4.404861 5.551113 6.272444 6.910587 7.035328 5.705045 5.976568 5.167043 4.306029 7.164504 7.301356 7.294034 8.080843 2.813609 2.419161 2.418092 1.395384 3.407301 1.395916 3.406724 0.000000 6.105759 6.139904 5.516779 4.448809 6.029090 5.772891 6.966030 6.305544 6.901318 7.013576 5.437648 6.888358 5.845067 4.676461 8.250601 8.438351 8.588466 9.010138 3.417274 2.155932 3.877767 1.092753 2.478489 3.404484 4.970351 2.160950 0.000000 5.606161 5.557026 4.752059 4.276585 4.094814 3.681887 4.484699 6.678969 7.313560 7.405492 6.450699 5.450488 5.033971 4.666601 6.310886 6.384442 6.172566 7.345643 3.417806 3.879123 2.155199 3.404632 4.971759 1.092745 2.478310 2.161784 4.310656 0.000000 6.329860 6.580911 5.661150 4.773307 5.524739 4.968451 6.303927 7.264797 7.835245 8.070087 6.681516 7.010709 6.227511 5.398591 8.145845 8.240659 8.217247 9.093814 3.906179 3.410004 3.409026 2.162284 4.309354 2.162816 4.309129 1.092578 2.492987 2.494162 0.000000 5.272709 3.546157 4.405814 4.129967 5.270952 5.969495 5.589413 3.547728 4.631721 3.443405 3.159480 3.151314 2.477160 1.340754 4.563646 5.169314 5.148939 4.846500 2.473185 3.032834 3.645746 4.390975 2.818277 4.833929 3.899809 5.140260 5.083062 5.755300 6.211455 0.000000 6.028781 4.503422 5.175350 4.705496 6.034971 6.603606 6.446696 4.405808 5.445588 4.351819 3.809065 4.160331 3.486655 2.128505 5.582910 6.217083 6.079910 5.875497 2.714794 2.831006 3.947895 4.090719 2.440137 4.929115 4.405347 4.992725 4.626623 5.906868 6.002194 1.094442 0.000000 5.630760 3.698683 4.849440 4.769890 5.767013 6.593028 5.954419 3.508521 4.573214 3.067221 3.327329 3.126804 2.702904 2.122237 4.364593 5.030887 5.046607 4.398445 3.476522 4.091695 4.563106 5.465695 3.782235 5.826185 4.641511 6.208347 6.133498 6.699077 7.286429 1.093459 1.869937 0.000000 2.495869 1.100324 2.132227 3.077998 2.736738 3.818336 2.687556 2.144407 2.468734 2.509713 3.076117 2.553990 2.131473 3.495161 2.819245 2.290345 3.769065 3.310104 4.290331 5.311300 4.533403 6.322045 5.545070 5.684915 4.143347 6.487094 7.192354 6.173446 7.450882 4.369961 5.397725 4.336113 0.000000 0.7384377 0.4218112 0.3658582 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= 825 825 825 825 825 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.426438013865 -656.441835625748 -0.015397611883 -656.440618570918 0.001217054830 -656.442444778090 -0.001826207172 -656.442480608416 -0.000035830326 -656.442483705237 -0.000003096821 -656.442485033731 -0.000001328494 -656.442485852042 -0.000000818311 -656.442486275244 -0.000000423202 -656.442486344112 -0.000000068867 -656.442486353753 -0.000000009642 -656.442486354571 -0.000000000818 -656.442486354883 -0.000000000312 -656.442486355002 -0.000000000119 -656.442486355010 -0.000000000008 -656.442486355030 -0.000000000020 -656.442486355 16 0.7631 6.527435350733e+02 -3.649243486531e+03 1.278420093883e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525802295 LenY= 7525110903 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. 0.7631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.00116 0.04796 -0.00137 0.00008 0.00026 -0.00007 0.00008 -0.00227 0.00125 0.00027 0.00010 0.24277 -0.00637 0.03738 0.01451 0.02511 0.01083 0.00209 -0.00385 0.00152 -0.00005 0.00011 -0.00002 -0.00006 0.00005 -0.00000 0.00002 0.00001 0.00000 -0.00558 0.00022 0.00011 -0.00078 5.17131 53.91249 -1.53638 0.33595 0.29487 -0.29510 -0.04586 -2.55441 5.60036 1.18806 0.43122 272.92427 -7.15987 42.02628 16.31615 112.22995 48.38983 9.32139 -4.33120 1.70545 -0.06010 0.11826 -0.09842 -0.06542 0.20707 -0.00367 0.09382 0.05162 0.01659 -6.27458 0.97746 0.50718 -3.47183 1.84525 19.23732 -0.54822 0.11988 0.10522 -0.10530 -0.01636 -0.91148 1.99835 0.42393 0.15387 97.38616 -2.55482 14.99602 5.82201 40.04644 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