Gaussian 16 GINC-NODO02 FUNES coments ES64L-G16RevC.02 27-Feb-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 (5D, 7F) def2SVP RwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 132.1177 0 1 AuxInfo=1/0/N:18,1,17,12,8,10,16,6,7,4,5/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:21nC3HHC3C3C3C3C3HC3HC3HHHC2C2CHHH/rB:s1;s1;s1;s4;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s4;s16;s17;s18;s18;s18;/rC:-.62,.9459,-.0023;-.0869,.0182,-.0041;-1.69,.9459,-.0023;.0552,2.1209,0;1.5952,2.1209,0;2.2928,2.1239,-1.2083;2.2927,2.1181,1.2079;3.6875,2.1233,-1.2086;1.7426,2.1254,-2.1604;3.6879,2.1185,1.2078;1.7431,2.1159,2.1603;4.3853,2.121,-.0001;4.2373,2.125,-2.1609;4.2376,2.1166,2.1603;5.485,2.1206,-.0006;-.7121,3.4561,.0026;-1.3107,4.4976,.0046;-2.078,5.8328,.0072;-1.8191,6.3946,-.8658;-3.1304,5.6393,.0077;-1.8177,6.3921,.8815; /usr/local/CompChem/Gaussian/g16/g16 Output=enyne.log chk=enyne.chk Mem=57428MB NProc=24 #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 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 4 4 5 5 6 6 7 7 8 8 10 10 12 16 17 18 18 18 2 3 4 5 16 6 7 8 9 10 11 12 13 12 14 15 17 18 19 20 21 1.07 1.07 1.3552 1.54 1.54 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 1.2012 1.54 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 17 17 17 19 19 20 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 18 18 18 18 18 18 3 4 4 5 16 16 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 19 20 21 20 21 21 119.8865 120.2269 119.8865 119.8865 120.2269 119.8865 119.9972 120.0043 119.9985 120.0086 119.9808 120.0105 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 4 16 4 16 16 17 16 17 17 18 17 18 3 13 3 13 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 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 2 2 3 3 1 1 16 16 1 1 1 5 5 5 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 4 4 4 4 5 5 5 5 18 18 18 18 18 18 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 5 16 5 16 6 7 6 7 19 20 21 19 20 21 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 0.0 180.0 180.0 0.0 90.0298 -89.9754 -89.9702 90.0246 -119.9475 0.0525 120.0525 60.0525 -179.9475 -59.9475 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0055 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 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 35 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00421 0.01164 0.01462 0.01895 0.02056 0.02147 0.02154 0.02157 0.02163 0.02172 0.02182 0.02273 0.02681 0.03055 0.04512 0.05022 0.05846 0.07255 0.10628 0.12897 0.15374 0.15856 0.15988 0.16002 0.16006 0.16019 0.16138 0.16466 0.16926 0.21971 0.22022 0.22701 0.23386 0.24720 0.28551 0.32922 0.33623 0.33711 0.33717 0.33800 0.34215 0.35006 0.35999 0.37186 0.37349 0.37709 0.37777 0.39382 0.42256 0.43097 0.46089 0.46387 0.46536 0.47704 0.63998 1.04471 -5.66524227e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.06485 2.06439 2.54357 2.82515 2.72510 2.65224 2.65017 2.63283 2.06421 2.63474 2.06466 2.63781 2.06477 2.63558 2.06475 2.06460 2.29388 2.75639 2.07937 2.07935 2.08006 2.05166 2.12031 2.11114 2.14205 2.09514 2.04594 2.11142 2.10422 2.06754 2.10685 2.09313 2.08303 2.10836 2.08731 2.08748 2.09964 2.08721 2.09628 2.09823 2.08781 2.09714 2.08560 2.09849 2.09907 1.93456 1.93412 1.93339 1.88841 1.88610 1.88551 3.15101 3.14385 3.14554 3.14103 0.02408 -3.10650 -3.13087 0.02174 0.48559 -2.65213 -2.66673 0.47874 -2.59356 -0.49705 1.59685 0.55644 2.65296 -1.53633 -3.12128 0.04068 0.01652 -3.10471 3.11884 -0.01383 -0.01898 3.13154 -0.00450 -3.13563 3.11685 -0.01428 0.00941 -3.13337 -3.14111 -0.00070 -0.00543 -3.13850 3.12565 -0.00742 0.00299 3.13606 -3.13740 -0.00433 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00006 -0.00003 -0.00003 -0.00032 0.00002 0.00004 0.00000 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00737 0.00729 0.00734 0.00735 0.00727 0.00733 0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00004 -0.00006 -0.00001 0.00006 0.00032 -0.00005 -0.00007 0.00000 -0.00002 0.00006 0.00003 0.00009 0.00006 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00004 -0.00007 -0.00001 -0.00004 0.00003 0.00006 0.00000 0.00004 0.00003 -0.00001 0.00006 0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00006 -0.00001 -0.00004 0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00008 0.00006 0.00008 0.00006 0.00736 0.00728 0.00737 0.00734 0.00726 0.00735 -0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 2.06485 2.06439 2.54357 2.82515 2.72510 2.65223 2.65018 2.63284 2.06421 2.63473 2.06466 2.63780 2.06477 2.63558 2.06475 2.06460 2.29387 2.75639 2.07938 2.07935 2.08006 2.05167 2.12030 2.11114 2.14205 2.09515 2.04594 2.11143 2.10421 2.06754 2.10684 2.09315 2.08302 2.10837 2.08730 2.08748 2.09964 2.08721 2.09629 2.09823 2.08782 2.09714 2.08560 2.09850 2.09906 1.93455 1.93413 1.93340 1.88835 1.88610 1.88557 3.15100 3.14381 3.14557 3.14102 0.02405 -3.10653 -3.13086 0.02174 0.48567 -2.65207 -2.66665 0.47881 -2.58620 -0.48976 1.60423 0.56378 2.66022 -1.52898 -3.12130 0.04064 0.01651 -3.10473 3.11885 -0.01380 -0.01897 3.13155 -0.00448 -3.13564 3.11687 -0.01428 0.00941 -3.13335 -3.14112 -0.00070 -0.00544 -3.13851 3.12566 -0.00741 0.00300 3.13607 -3.13741 -0.00435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.012543 0.002507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.829754e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 4 4 5 5 6 6 7 7 8 8 10 10 12 16 17 18 18 18 2 3 4 5 16 6 7 8 9 10 11 12 13 12 14 15 17 18 19 20 21 1.0927 1.0924 1.346 1.495 1.4421 1.4035 1.4024 1.3932 1.0923 1.3942 1.0926 1.3959 1.0926 1.3947 1.0926 1.0925 1.2139 1.4586 1.1004 1.1003 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 17 17 17 19 19 20 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 18 18 18 18 18 18 3 4 4 5 16 16 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 19 20 21 20 21 21 117.5516 121.4846 120.9596 122.7307 120.0427 117.2237 120.9755 120.5627 118.4614 120.7134 119.9278 119.3487 120.8004 119.594 119.6037 120.3006 119.5885 120.1081 120.2198 119.6226 120.1576 119.4958 120.2344 120.2679 110.8421 110.8169 110.7753 108.1978 108.0657 108.0316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 4 16 4 16 17 16 17 18 17 3 13 3 -1 -1 -2 180.5395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1292 180.2261 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 2 2 3 3 1 1 16 16 1 1 1 5 5 5 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 4 4 4 4 5 5 5 5 18 18 18 18 18 18 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 5 16 5 16 6 7 6 7 19 20 21 19 20 21 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 1.3798 -177.9891 -179.3854 1.2457 27.8222 -151.9557 -152.7921 27.43 -148.6003 -28.4786 91.4929 31.8818 152.0034 -88.0251 -178.8359 2.3305 0.9465 -177.887 178.6961 -0.7924 -1.0873 179.4242 -0.258 -179.6585 178.5822 -0.8183 0.5394 -179.5286 -179.9721 -0.0402 -0.3109 -179.8227 179.0866 -0.4253 0.1715 179.6832 -179.76 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0096411665 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 0 132.1177 AuxInfo=1/0/N:18,1,17,12,8,10,16,6,7,4,5/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:21nC3HHC3C3C3C3C3HC3HC3HHHC2C2CHHH/rB:s1;s1;s1;s4;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s4;s16;s17;s18;s18;s18;/rC:-.62,.9459,-.0023;-.0869,.0182,-.0041;-1.69,.9459,-.0023;.0552,2.1209,0;1.5952,2.1209,0;2.2928,2.1239,-1.2083;2.2927,2.1181,1.2079;3.6875,2.1233,-1.2086;1.7426,2.1254,-2.1604;3.6879,2.1185,1.2078;1.7432,2.1159,2.1603;4.3853,2.121,-.0001;4.2373,2.125,-2.1609;4.2376,2.1166,2.1603;5.485,2.1206,-.0006;-.7121,3.4561,.0026;-1.3107,4.4976,.0046;-2.078,5.8328,.0072;-1.8191,6.3946,-.8658;-3.1304,5.6393,.0077;-1.8177,6.3921,.8815; 0.000000 1.070000 0.000000 1.070000 1.852234 0.000000 1.355200 2.107479 2.103938 0.000000 2.507591 2.692725 3.489068 1.540000 0.000000 3.365466 3.398014 4.324887 2.542919 1.395160 0.000000 3.364918 3.397161 4.324457 2.542728 1.394829 2.416183 0.000000 4.625574 4.486401 5.635504 3.828019 2.416205 1.394712 2.790080 0.000000 3.410335 3.526545 4.222707 2.741238 2.165414 1.099655 3.412938 2.165330 0.000000 4.625721 4.486472 5.635702 3.828169 2.416183 2.789946 1.395138 2.416356 3.889601 0.000000 3.410304 3.526141 4.222829 2.741526 2.165365 3.413128 1.099604 3.889684 4.320704 2.165471 0.000000 5.141413 4.941848 6.187928 4.330065 2.790065 2.416260 2.416236 1.395427 3.413316 1.394825 3.412999 0.000000 5.444621 5.271543 6.417442 4.707376 3.413229 2.165375 3.889760 1.099680 2.494768 3.413209 4.989364 2.165806 0.000000 5.444605 5.271502 6.417468 4.707326 3.413055 3.889707 2.165516 3.413506 4.989362 1.099761 2.494420 2.165528 4.321228 0.000000 6.216997 5.955287 7.270536 5.429745 3.889745 3.413024 3.413344 2.165678 4.320917 2.165606 4.320988 1.099680 2.494678 2.495147 0.000000 2.511867 3.494278 2.693941 1.540000 2.665832 3.502901 3.503196 4.753905 3.531977 4.754135 3.532739 5.269376 5.563230 5.563220 6.339379 0.000000 3.618159 4.643506 3.571841 2.741200 3.754029 4.482194 4.482689 5.664815 4.431338 5.665079 4.432281 6.171888 6.410816 6.410830 7.199363 1.201200 0.000000 5.099694 6.146019 4.902215 4.281200 5.222135 5.859764 5.860402 6.962680 5.748054 6.962969 5.749113 7.453318 7.637512 7.637549 8.424922 2.741200 1.540000 0.000000 5.645507 6.663459 5.518210 4.746314 5.538237 5.938348 6.284646 6.977392 5.708596 7.274085 6.336776 7.583420 7.522447 8.008878 8.506809 3.257985 2.148263 1.070000 0.000000 5.322580 6.392167 4.909441 4.746314 5.891588 6.576286 6.576478 7.766910 6.387052 7.766933 6.387441 8.298461 8.446100 8.445688 9.306245 3.257985 2.148263 1.070000 1.747303 0.000000 5.645839 6.663741 5.518819 4.746314 5.537852 6.283330 5.938807 7.273056 6.335071 6.977210 5.709696 7.582663 8.007938 7.522036 8.506051 3.257985 2.148263 1.070000 1.747303 1.747303 0.000000 2.0681530 0.5596995 0.5229078 -10.30557 -10.30462 -10.30450 -10.30394 -10.30382 -10.30363 -0.95986 -0.89906 -0.85939 -0.83977 -0.82507 -0.78991 -0.70816 -0.69437 -0.66345 -0.61198 -0.56693 -0.54531 -0.53717 -0.52678 -0.51687 -0.51114 -0.50871 -0.50493 -0.47411 -0.46157 -0.42903 -0.42353 -0.40376 -0.35862 -0.33770 -0.33288 -0.32383 0.04101 0.05433 0.06160 0.12744 0.15407 0.16620 0.17808 0.19265 0.19441 0.20677 0.20838 0.23359 0.23809 0.24271 0.24612 0.24649 0.25762 0.27214 0.32194 0.35345 0.37169 0.37204 0.39542 0.40180 0.40580 0.42771 0.45425 0.48155 0.48763 0.50356 0.51232 0.54104 0.54129 0.54748 0.56265 0.56930 0.57394 0.59134 0.60276 0.62971 0.63244 0.63657 0.65959 0.66292 0.67446 0.69051 0.69650 0.72682 0.73091 0.74015 0.75228 0.75800 0.75882 0.75994 0.76884 0.76976 0.77695 0.78041 0.79409 0.81280 0.82521 0.82759 0.83590 0.87202 0.88033 0.89852 0.91349 0.92962 0.93628 0.98120 1.01818 1.03149 1.10742 1.14519 1.14613 1.21466 1.24266 1.27088 1.28361 1.29479 1.30621 1.32868 1.33146 1.36503 1.37951 1.39093 1.39165 1.42529 1.48532 1.59155 1.61068 1.61582 1.62775 1.65906 1.66239 1.68200 1.70042 1.73960 1.75173 1.79045 1.80059 1.81123 1.82618 1.83470 1.84048 1.85140 1.85783 1.88176 1.89168 1.90670 1.92518 1.92802 1.92957 1.95530 1.99602 1.99647 2.02334 2.03265 2.04332 2.05169 2.06113 2.06986 2.07722 2.13817 2.14897 2.20212 2.20657 2.22758 2.24778 2.26638 2.31768 2.33969 2.35842 2.37067 2.39658 2.39769 2.42254 2.42756 2.44257 2.48902 2.50888 2.54790 2.59940 2.61272 2.69661 2.70167 2.73053 2.73504 2.78365 2.80224 2.80450 2.89555 2.90140 2.94408 2.95296 2.95307 2.96416 3.05553 3.07229 3.11309 3.14318 3.19871 3.28240 3.30672 3.62673 3.71647 -0.1601 0.5211 0.0010 0.5451 -53.3602 -54.7220 -60.6239 -5.5103 -0.0115 0.0091 2.8752 1.5134 -4.3885 -5.5103 -0.0115 0.0091 -185.0191 -428.4509 -0.1906 -135.8439 -138.5219 -0.0562 -57.8303 -165.3986 0.0437 -0.1294 -2145.9631 -2924.3144 -296.3934 -208.3428 0.3031 -676.7277 -0.0450 0.4909 -1.0859 -914.5512 -415.0681 -648.2705 -0.3926 -0.5201 -51.3804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:18,1,17,12,8,10,16,6,7,4,5/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:21nC3HHC3C3C3C3C3HC3HC3HHHC2C2CHHH/rB:s1;s1;s1;s4;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s4;s16;s17;s18;s18;s18;/rC:-.6383,1.0742,-.7453;-.1314,.1391,-.9951;-1.7268,1.0986,-.8347;.0465,2.1551,-.3274;1.5363,2.1699,-.2034;2.3366,1.3463,-1.0102;2.1659,3.0073,.7289;3.723,1.3469,-.8733;1.8736,.7102,-1.768;3.5532,3.0055,.8676;1.5613,3.6631,1.3599;4.3374,2.174,.0684;4.3288,.7025,-1.515;4.0231,3.6601,1.6055;5.425,2.1757,.1728;-.6578,3.36,.0355;-1.2403,4.3805,.34;-1.9432,5.6051,.7059;-1.3285,6.4904,.4842;-2.8882,5.6947,.1494;-2.1788,5.6137,1.781; 0.000000 1.092670 0.000000 1.092428 1.868577 0.000000 1.345998 2.131166 2.125550 0.000000 2.494551 2.744534 3.491950 1.495005 0.000000 2.998965 2.747451 4.074633 2.522832 1.403505 0.000000 3.711224 4.059155 4.608777 2.516735 1.402408 2.410936 0.000000 4.371702 4.041082 5.455588 3.803723 2.430709 1.393233 2.783725 0.000000 2.736454 2.223441 3.739601 2.738864 2.166278 1.092332 3.405400 2.150837 0.000000 4.888691 5.026160 5.866176 3.801085 2.431681 2.785523 1.394243 2.410529 3.877569 0.000000 3.996451 4.563978 4.712114 2.723167 2.161910 3.403802 1.092573 3.876277 4.312865 2.154681 0.000000 5.160346 5.024196 6.224679 4.309216 2.814337 2.419083 2.417953 1.395868 3.403725 1.394686 3.404799 0.000000 5.040049 4.525559 6.106467 4.675280 3.416412 2.153657 3.876271 1.092627 2.468152 3.403220 4.968821 2.161580 0.000000 5.825874 6.034955 6.751045 4.670596 3.417122 3.878119 2.154923 3.403771 4.970154 1.092619 2.474037 2.161037 4.310255 0.000000 6.230489 6.032016 7.302232 5.401747 3.906876 3.409656 3.409210 2.162852 4.304235 2.162144 4.306966 1.092540 2.494113 2.494288 0.000000 2.415525 3.422554 2.648432 1.442059 2.507402 3.756918 2.928825 4.906145 4.084380 4.306989 2.601887 5.134179 5.859354 4.946199 6.198487 0.000000 3.531518 4.582810 3.519611 2.655893 3.590430 4.880913 3.693087 5.942229 5.254659 5.014654 3.066538 6.004486 6.927014 5.461084 7.022490 1.213867 0.000000 4.933290 6.004476 4.767504 4.114505 4.973299 6.276818 4.861420 7.261738 6.681936 6.082320 4.059616 7.185085 8.264716 6.339441 8.144646 2.672481 1.458616 0.000000 5.596714 6.630354 5.565094 4.620026 5.229392 6.490612 4.939927 7.336058 6.981208 6.010277 4.136659 7.134989 8.336805 6.156920 8.020241 3.232775 2.116705 1.100357 0.000000 5.216458 6.306767 4.841693 4.622631 5.667838 6.895742 5.753396 7.978620 7.155190 7.017087 5.038919 8.038164 8.931811 7.350196 9.027362 3.230901 2.116384 1.100344 1.782634 0.000000 5.418687 6.470765 5.237648 4.621650 5.440511 6.811036 5.174600 7.751363 7.284390 6.363433 4.239161 7.564824 8.793893 6.504667 8.498486 3.231026 2.116159 1.100722 1.781452 1.781056 0.000000 2.1756372 0.6406516 0.5098066 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= 214 214 214 214 214 MxSgAt= 21 MxSgA2= 21. 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= 215 215 215 215 215 MxSgAt= 21 MxSgA2= 21. 1 -6.29918331e-02 2.05001806e-01 3.75282225e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 1 1 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 1 1 1 0.014650885 0.035619242 0.000074717 0.007563092 -0.014997379 -0.000029307 -0.017039587 -0.002813116 -0.000004612 -0.013796601 0.021690888 0.000038111 -0.029088088 0.007446137 -0.000083031 -0.000043466 0.000437492 -0.006969614 0.000286053 0.000580129 0.007029775 0.002855113 -0.000382470 -0.003676288 0.001963820 0.000229505 0.004254333 0.002512198 -0.000477686 0.004072340 0.001923470 0.000203126 -0.004243435 0.005879018 0.000094255 -0.000345729 -0.002643277 -0.000130360 0.003999646 -0.002644971 -0.000123048 -0.004054792 -0.004679702 0.000090081 0.000033480 0.044355425 -0.069637823 -0.000141201 -0.032758171 0.058397591 0.000115120 0.030843342 -0.054324667 -0.000103625 0.004982708 0.010878956 -0.016723586 -0.020130162 -0.003610895 0.000010314 0.005008903 0.010830041 0.016747387 0.069637823 0.017987313 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -424.675633120952 -424.675683828210 -0.000050707258 -424.675687166286 -0.000003338076 -424.675687240299 -0.000000074013 -424.675687241178 -0.000000000879 -424.675687241288 -0.000000000110 -424.675687241294 -0.000000000006 -424.675687241302 -0.000000000008 -424.675687241 8 4.196732834943e+02 -1.996636380985e+03 6.450584418111e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7527102831 LenY= 7527056165 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT8156.300S 2024-02-27T12:53:38.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C H H C C C C C H C H C H H H C C C H H H -0.013723 0.070753 0.066929 -0.106014 -0.030784 -0.026284 -0.026487 -0.049457 0.043602 -0.049402 0.043601 -0.042248 0.054323 0.054342 0.053807 -0.062931 -0.295050 0.090446 0.075124 0.074331 0.075123 -0.00000 -10.30439 -10.30392 -10.30355 -10.30328 -10.30285 -10.29835 -0.96191 -0.91066 -0.86577 -0.84005 -0.82615 -0.78683 -0.71791 -0.69413 -0.66538 -0.61713 -0.57172 -0.54545 -0.54184 -0.52655 -0.51847 -0.50943 -0.50722 -0.50330 -0.47372 -0.46661 -0.43014 -0.42510 -0.41917 -0.35139 -0.34109 -0.33524 -0.30302 0.01916 0.05706 0.07909 0.12192 0.15195 0.16378 0.18222 0.18833 0.19672 0.21084 0.22334 0.23475 0.23928 0.24759 0.25840 0.27168 0.29639 0.30261 0.33523 0.35015 0.36175 0.37760 0.38983 0.39568 0.41977 0.44007 0.44421 0.47570 0.49229 0.50251 0.52506 0.53434 0.54735 0.56051 0.57143 0.57904 0.58603 0.59184 0.61173 0.62903 0.63664 0.64477 0.65439 0.68559 0.69606 0.70171 0.71797 0.73361 0.73713 0.74685 0.75283 0.75346 0.75546 0.75660 0.76518 0.77677 0.78202 0.79896 0.80516 0.82790 0.83998 0.84702 0.85586 0.86986 0.87804 0.90994 0.93209 0.93618 0.96964 1.02866 1.03616 1.07635 1.11712 1.14386 1.16588 1.19200 1.24422 1.27879 1.28313 1.29244 1.31016 1.33235 1.35287 1.36201 1.37158 1.38865 1.40763 1.42763 1.49049 1.53965 1.59620 1.61566 1.62539 1.63771 1.66545 1.68988 1.70803 1.74557 1.76679 1.77335 1.80054 1.81063 1.82254 1.83848 1.84149 1.84693 1.86149 1.86929 1.87730 1.88792 1.89725 1.94219 1.94866 1.97367 1.99516 2.00455 2.01678 2.03198 2.05521 2.06850 2.07817 2.08203 2.09196 2.15505 2.16265 2.19488 2.22861 2.23507 2.24409 2.27999 2.31615 2.33590 2.35094 2.38006 2.39005 2.39095 2.39618 2.43127 2.45375 2.51175 2.51918 2.55301 2.63144 2.65126 2.67364 2.69956 2.72354 2.73142 2.79275 2.82013 2.82301 2.85958 2.89401 2.90534 2.96010 2.96589 2.96903 3.02979 3.10914 3.13224 3.15425 3.23119 3.35425 3.37098 3.69468 3.74712 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C H H C C C C C H C H C H H H C C C H H H -0.080835 0.077497 0.074576 -0.061711 0.043503 -0.074828 -0.052878 -0.043012 0.041117 -0.040096 0.033936 -0.037629 0.049169 0.048971 0.050324 -0.090459 -0.217145 0.022550 0.085460 0.085184 0.086307 -0.00000 -1.00909958e-01 2.62874166e-01 8.59658396e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2565 0.6682 0.2185 0.7483 -53.8123 -51.1436 -63.9124 -5.5751 -0.5758 8.3864 2.4771 5.1458 -7.6230 -5.5751 -0.5758 8.3864 -184.1164 -414.3393 8.7966 -117.4355 -143.5351 4.8734 -73.1862 -173.4263 43.5258 7.0497 -2078.9007 -2951.5252 -265.8154 -247.8820 51.1481 -569.9079 59.8680 37.4996 -112.6288 -885.3480 -432.3679 -640.3704 19.3516 31.4486 -101.7084 0 -424.6756872 4.141E-9 3.411E-6 1.8416964,3.8258036,-5.6675,-4.1449342,-0.4280583,6.2351114 C01 [X(C11H10)] -0.10091 0.2628742 0.0859658 0.000000476 -0.000005135 0.000000267 0.000003694 -0.000000911 -0.000000725 0.000002069 -0.000002303 -0.000000385 0.000002304 0.000001358 -0.000000568 0.000000364 -0.000005800 -0.000005124 -0.000004579 0.000003951 0.000002185 0.000005774 0.000004032 0.000003546 0.000006883 0.000006056 0.000001827 0.000004260 0.000000729 -0.000000621 -0.000006355 0.000005657 0.000001695 -0.000001563 -0.000000200 -0.000000386 0.000001376 -0.000001171 -0.000003833 0.000001789 0.000003481 -0.000000166 -0.000000020 0.000002642 0.000000010 0.000000523 0.000005524 0.000000919 -0.000002067 0.000000459 0.000000359 -0.000001285 -0.000005451 0.000000533 -0.000004750 -0.000003606 0.000008208 -0.000006856 -0.000002139 -0.000004484 -0.000001876 -0.000002953 -0.000003641 -0.000000161 -0.000004220 0.000000384 132.1177 AuxInfo=1/0/N:18,1,17,12,8,10,16,6,7,4,5/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:21nC3HHC3C3C3C3C3HC3HC3HHHC2C2CHHH/rB:s1;s1;s1;s4;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s4;s16;s17;s18;s18;s18;/rC:-.6383,1.0742,-.7453;-.1314,.1391,-.9951;-1.7268,1.0986,-.8347;.0465,2.1551,-.3274;1.5363,2.1699,-.2034;2.3366,1.3463,-1.0102;2.1659,3.0073,.7289;3.723,1.3469,-.8733;1.8736,.7102,-1.768;3.5532,3.0055,.8676;1.5613,3.6631,1.3599;4.3374,2.174,.0684;4.3288,.7025,-1.515;4.0231,3.6601,1.6055;5.425,2.1757,.1728;-.6578,3.36,.0355;-1.2403,4.3805,.34;-1.9432,5.6051,.7059;-1.3285,6.4904,.4842;-2.8882,5.6947,.1494;-2.1788,5.6137,1.781; Gaussian 16 GINC-NODO02 FUNES coments ES64L-G16RevC.02 RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:18,1,17,12,8,10,16,6,7,4,5/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:21nC3HHC3C3C3C3C3HC3HC3HHHC2C2CHHH/rB:s1;s1;s1;s4;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s4;s16;s17;s18;s18;s18;/rC:-.6383,1.0742,-.7453;-.1314,.1391,-.9951;-1.7268,1.0986,-.8347;.0465,2.1551,-.3274;1.5363,2.1699,-.2034;2.3366,1.3463,-1.0102;2.1659,3.0073,.7289;3.723,1.3469,-.8733;1.8736,.7102,-1.768;3.5532,3.0055,.8676;1.5613,3.6631,1.3599;4.3374,2.174,.0684;4.3288,.7025,-1.515;4.0231,3.6601,1.6055;5.425,2.1757,.1728;-.6578,3.36,.0355;-1.2403,4.3805,.34;-1.9432,5.6051,.7059;-1.3285,6.4904,.4842;-2.8882,5.6947,.1494;-2.1788,5.6137,1.781; 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 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "enyne.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 4 4 5 5 6 6 7 7 8 8 10 10 12 16 17 18 18 18 2 3 4 5 16 6 7 8 9 10 11 12 13 12 14 15 17 18 19 20 21 1.0927 1.0924 1.346 1.495 1.4421 1.4035 1.4024 1.3932 1.0923 1.3942 1.0926 1.3959 1.0926 1.3947 1.0926 1.0925 1.2139 1.4586 1.1004 1.1003 1.1007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 17 17 17 19 19 20 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 18 18 18 18 18 18 3 4 4 5 16 16 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 19 20 21 20 21 21 117.5516 121.4846 120.9596 122.7307 120.0427 117.2237 120.9755 120.5627 118.4614 120.7134 119.9278 119.3487 120.8004 119.594 119.6037 120.3006 119.5885 120.1081 120.2198 119.6226 120.1576 119.4958 120.2344 120.2679 110.8421 110.8169 110.7753 108.1978 108.0657 108.0316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 4 16 4 16 16 17 16 17 17 18 17 18 3 13 3 13 -1 -1 -2 -2 180.5395 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1292 180.2261 179.9679 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 2 2 3 3 1 1 16 16 1 1 1 5 5 5 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 4 4 4 4 5 5 5 5 18 18 18 18 18 18 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 5 16 5 16 6 7 6 7 19 20 21 19 20 21 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 1.3798 -177.9891 -179.3854 1.2457 27.8222 -151.9557 -152.7921 27.43 -148.6003 -28.4786 91.4929 31.8818 152.0034 -88.0251 -178.8359 2.3305 0.9465 -177.887 178.6961 -0.7924 -1.0873 179.4242 -0.258 -179.6585 178.5822 -0.8183 0.5394 -179.5286 -179.9721 -0.0402 -0.3109 -179.8227 179.0866 -0.4253 0.1715 179.6832 -179.76 -0.2484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00449 0.01396 0.01699 0.01786 0.01844 0.01940 0.02404 0.02494 0.02646 0.02802 0.02927 0.03031 0.03082 0.03926 0.04488 0.04585 0.05817 0.06555 0.10235 0.10284 0.10755 0.11451 0.11888 0.12081 0.12115 0.12481 0.12953 0.14527 0.15500 0.18378 0.18573 0.19258 0.19813 0.20001 0.27246 0.32224 0.34312 0.34477 0.34519 0.34571 0.36320 0.36366 0.36516 0.36565 0.36617 0.36755 0.37148 0.37457 0.39411 0.43218 0.44681 0.48992 0.49059 0.52561 0.62404 1.09374 Angle between quadratic step and forces= 77.39 degrees. 1 2 3 0.00245635 0.00000826 0.00000000 0.00000799 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.06485 2.06439 2.54357 2.82515 2.72510 2.65224 2.65017 2.63283 2.06421 2.63474 2.06466 2.63781 2.06477 2.63558 2.06475 2.06460 2.29388 2.75639 2.07937 2.07935 2.08006 2.05166 2.12031 2.11114 2.14205 2.09514 2.04594 2.11142 2.10422 2.06754 2.10685 2.09313 2.08303 2.10836 2.08731 2.08748 2.09964 2.08721 2.09628 2.09823 2.08781 2.09714 2.08560 2.09849 2.09907 1.93456 1.93412 1.93339 1.88841 1.88610 1.88551 3.15101 3.14385 3.14554 3.14103 0.02408 -3.10650 -3.13087 0.02174 0.48559 -2.65213 -2.66673 0.47874 -2.59356 -0.49705 1.59685 0.55644 2.65296 -1.53633 -3.12128 0.04068 0.01652 -3.10471 3.11884 -0.01383 -0.01898 3.13154 -0.00450 -3.13563 3.11685 -0.01428 0.00941 -3.13337 -3.14111 -0.00070 -0.00543 -3.13850 3.12565 -0.00742 0.00299 3.13606 -3.13740 -0.00433 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00006 -0.00001 0.00007 0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00005 0.00004 0.00004 0.00003 0.00720 0.00712 0.00723 0.00719 0.00712 0.00722 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00006 -0.00001 0.00007 0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00005 0.00004 0.00004 0.00003 0.00720 0.00712 0.00723 0.00719 0.00712 0.00722 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 2.06485 2.06439 2.54357 2.82515 2.72510 2.65222 2.65018 2.63284 2.06421 2.63472 2.06466 2.63779 2.06477 2.63559 2.06475 2.06460 2.29387 2.75639 2.07938 2.07934 2.08006 2.05167 2.12030 2.11114 2.14204 2.09515 2.04594 2.11143 2.10421 2.06754 2.10685 2.09315 2.08301 2.10836 2.08730 2.08749 2.09964 2.08720 2.09629 2.09823 2.08782 2.09713 2.08560 2.09850 2.09906 1.93455 1.93413 1.93339 1.88835 1.88609 1.88557 3.15102 3.14382 3.14555 3.14100 0.02407 -3.10651 -3.13086 0.02175 0.48564 -2.65209 -2.66669 0.47878 -2.58637 -0.48992 1.60408 0.56363 2.66008 -1.52911 -3.12128 0.04067 0.01652 -3.10471 3.11884 -0.01383 -0.01898 3.13154 -0.00450 -3.13564 3.11685 -0.01429 0.00941 -3.13336 -3.14110 -0.00069 -0.00544 -3.13851 3.12565 -0.00742 0.00300 3.13607 -3.13741 -0.00434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.012215 0.002456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.697354e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 4 4 5 5 6 6 7 7 8 8 10 10 12 16 17 18 18 18 2 3 4 5 16 6 7 8 9 10 11 12 13 12 14 15 17 18 19 20 21 1.0927 1.0924 1.346 1.495 1.4421 1.4035 1.4024 1.3932 1.0923 1.3942 1.0926 1.3959 1.0926 1.3947 1.0926 1.0925 1.2139 1.4586 1.1004 1.1003 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 17 17 17 19 19 20 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 18 18 18 18 18 18 3 4 4 5 16 16 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 19 20 21 20 21 21 117.5516 121.4846 120.9596 122.7307 120.0427 117.2237 120.9755 120.5627 118.4614 120.7134 119.9278 119.3487 120.8004 119.594 119.6037 120.3006 119.5885 120.1081 120.2198 119.6226 120.1576 119.4958 120.2344 120.2679 110.8421 110.8169 110.7753 108.1978 108.0657 108.0316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 4 16 4 16 17 16 17 18 17 3 13 3 -1 -1 -2 180.5395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1292 180.2261 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 2 2 3 3 1 1 16 16 1 1 1 5 5 5 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 4 4 4 4 5 5 5 5 18 18 18 18 18 18 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 5 16 5 16 6 7 6 7 19 20 21 19 20 21 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 1.3798 -177.9891 -179.3854 1.2457 27.8222 -151.9557 -152.7921 27.43 -148.6003 -28.4786 91.4929 31.8818 152.0034 -88.0251 -178.8359 2.3305 0.9465 -177.887 178.6961 -0.7924 -1.0873 179.4242 -0.258 -179.6585 178.5822 -0.8183 0.5394 -179.5286 -179.9721 -0.0402 -0.3109 -179.8227 179.0866 -0.4253 0.1715 179.6832 -179.76 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 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 -0.0100789064 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.092670 0.000000 1.092428 1.868577 0.000000 1.345998 2.131166 2.125550 0.000000 2.494551 2.744534 3.491950 1.495005 0.000000 2.998965 2.747451 4.074633 2.522832 1.403505 0.000000 3.711224 4.059155 4.608777 2.516735 1.402408 2.410936 0.000000 4.371702 4.041082 5.455588 3.803723 2.430709 1.393233 2.783725 0.000000 2.736454 2.223441 3.739601 2.738864 2.166278 1.092332 3.405400 2.150837 0.000000 4.888691 5.026160 5.866176 3.801085 2.431681 2.785523 1.394243 2.410529 3.877569 0.000000 3.996451 4.563978 4.712114 2.723167 2.161910 3.403802 1.092573 3.876277 4.312865 2.154681 0.000000 5.160346 5.024196 6.224679 4.309216 2.814337 2.419083 2.417953 1.395868 3.403725 1.394686 3.404799 0.000000 5.040049 4.525559 6.106467 4.675280 3.416412 2.153657 3.876271 1.092627 2.468152 3.403220 4.968821 2.161580 0.000000 5.825874 6.034955 6.751045 4.670596 3.417122 3.878119 2.154923 3.403771 4.970154 1.092619 2.474037 2.161037 4.310255 0.000000 6.230489 6.032016 7.302232 5.401747 3.906876 3.409656 3.409210 2.162852 4.304235 2.162144 4.306966 1.092540 2.494113 2.494288 0.000000 2.415525 3.422554 2.648432 1.442059 2.507402 3.756918 2.928825 4.906145 4.084380 4.306989 2.601887 5.134179 5.859354 4.946199 6.198487 0.000000 3.531518 4.582810 3.519611 2.655893 3.590430 4.880913 3.693087 5.942229 5.254659 5.014654 3.066538 6.004486 6.927014 5.461084 7.022490 1.213867 0.000000 4.933290 6.004476 4.767504 4.114505 4.973299 6.276818 4.861420 7.261738 6.681936 6.082320 4.059616 7.185085 8.264716 6.339441 8.144646 2.672481 1.458616 0.000000 5.596714 6.630354 5.565094 4.620026 5.229392 6.490612 4.939927 7.336058 6.981208 6.010277 4.136659 7.134989 8.336805 6.156920 8.020241 3.232775 2.116705 1.100357 0.000000 5.216458 6.306767 4.841693 4.622631 5.667838 6.895742 5.753396 7.978620 7.155190 7.017087 5.038919 8.038164 8.931811 7.350196 9.027362 3.230901 2.116384 1.100344 1.782634 0.000000 5.418687 6.470765 5.237648 4.621650 5.440511 6.811036 5.174600 7.751363 7.284390 6.363433 4.239161 7.564824 8.793893 6.504667 8.498486 3.231026 2.116159 1.100722 1.781452 1.781056 0.000000 2.1756372 0.6406516 0.5098066 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= 215 215 215 215 215 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -424.675687241300 -424.675687241 1 4.196732833132e+02 -1.996636380418e+03 6.450584414259e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7527102831 LenY= 7527056165 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. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6322 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=466535263. 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= 20910 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.56D-15 1.52D-09 XBig12= 7.12D+01 3.57D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.56D-15 1.52D-09 XBig12= 6.55D+00 4.69D-01. 63 vectors produced by pass 2 Test12= 9.56D-15 1.52D-09 XBig12= 2.54D-01 8.39D-02. 63 vectors produced by pass 3 Test12= 9.56D-15 1.52D-09 XBig12= 3.37D-03 5.99D-03. 63 vectors produced by pass 4 Test12= 9.56D-15 1.52D-09 XBig12= 2.33D-05 5.80D-04. 63 vectors produced by pass 5 Test12= 9.56D-15 1.52D-09 XBig12= 1.31D-07 5.37D-05. 57 vectors produced by pass 6 Test12= 9.56D-15 1.52D-09 XBig12= 6.17D-10 2.29D-06. 12 vectors produced by pass 7 Test12= 9.56D-15 1.52D-09 XBig12= 2.36D-12 1.75D-07. 3 vectors produced by pass 8 Test12= 9.56D-15 1.52D-09 XBig12= 1.00D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 450 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.630 -12.283 179.859 5.241 57.565 118.800 146.366 -9.686 141.115 2.456 40.912 98.689 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT938.800S 2024-02-27T12:54:22.000 -10.30439 -10.30392 -10.30355 -10.30328 -10.30285 -10.29835 -0.96191 -0.91066 -0.86577 -0.84005 -0.82615 -0.78683 -0.71791 -0.69413 -0.66538 -0.61713 -0.57172 -0.54545 -0.54184 -0.52655 -0.51847 -0.50943 -0.50722 -0.50330 -0.47372 -0.46661 -0.43014 -0.42510 -0.41917 -0.35139 -0.34109 -0.33524 -0.30302 0.01916 0.05706 0.07909 0.12192 0.15195 0.16378 0.18222 0.18833 0.19672 0.21084 0.22334 0.23475 0.23928 0.24759 0.25840 0.27168 0.29639 0.30261 0.33523 0.35015 0.36175 0.37760 0.38983 0.39568 0.41977 0.44007 0.44421 0.47570 0.49229 0.50251 0.52506 0.53434 0.54735 0.56051 0.57143 0.57904 0.58603 0.59184 0.61173 0.62903 0.63664 0.64477 0.65439 0.68559 0.69606 0.70171 0.71797 0.73361 0.73713 0.74685 0.75283 0.75346 0.75546 0.75660 0.76518 0.77677 0.78202 0.79896 0.80516 0.82790 0.83998 0.84702 0.85586 0.86986 0.87804 0.90994 0.93209 0.93618 0.96964 1.02866 1.03616 1.07635 1.11712 1.14386 1.16588 1.19200 1.24422 1.27879 1.28313 1.29244 1.31016 1.33235 1.35287 1.36201 1.37158 1.38865 1.40763 1.42763 1.49049 1.53965 1.59620 1.61566 1.62539 1.63771 1.66545 1.68988 1.70803 1.74557 1.76679 1.77335 1.80054 1.81063 1.82254 1.83848 1.84149 1.84693 1.86149 1.86929 1.87730 1.88792 1.89725 1.94219 1.94866 1.97367 1.99516 2.00455 2.01678 2.03198 2.05521 2.06850 2.07817 2.08203 2.09196 2.15505 2.16265 2.19488 2.22861 2.23507 2.24409 2.27999 2.31615 2.33590 2.35094 2.38006 2.39005 2.39095 2.39618 2.43127 2.45375 2.51175 2.51918 2.55301 2.63144 2.65126 2.67364 2.69956 2.72354 2.73142 2.79275 2.82013 2.82301 2.85958 2.89401 2.90534 2.96010 2.96589 2.96903 3.02979 3.10914 3.13224 3.15425 3.23119 3.35425 3.37098 3.69468 3.74712 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C H H C C C C C H C H C H H H C C C H H H -0.080835 0.077497 0.074576 -0.061711 0.043502 -0.074828 -0.052878 -0.043012 0.041117 -0.040096 0.033936 -0.037629 0.049169 0.048971 0.050324 -0.090459 -0.217145 0.022550 0.085460 0.085184 0.086307 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 5 6 7 8 10 12 16 17 18 C C C C C C C C C C C 0.071238 -0.061711 0.043502 -0.033711 -0.018942 0.006157 0.008875 0.012695 -0.090459 -0.217145 0.279501 -0.00000 -1.00909673e-01 2.62874432e-01 8.59660288e-02 1.99630089e+02 -1.22833811e+01 1.79859070e+02 5.24110755e+00 5.75647952e+01 1.18799726e+02 -1.8618 -0.0009 -0.0007 -0.0004 8.5483 14.4896 44.7077 50.3007 73.3669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.6237 50.0232 73.3607 136.6302 186.3595 244.4079 317.3070 367.4853 406.9613 425.2595 439.6059 482.1337 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-53.8123 -51.1436 -63.9124 -5.5751 -0.5758 8.3864 2.4771 5.1458 -7.6230 -5.5751 -0.5758 8.3864 -184.1164 -414.3393 8.7966 -117.4355 -143.5351 4.8734 -73.1862 -173.4263 43.5258 7.0497 -2078.9006 -2951.5252 -265.8154 -247.8819 51.1481 -569.9078 59.8680 37.4996 -112.6288 -885.3480 -432.3678 -640.3704 19.3516 31.4486 -101.7084 0 -424.6756872 9.219E-10 3.411E-6 0.1725347 0.1828082 -424.4928791 -424.4919349 -424.5401597 1.8416983,3.825804,-5.6675023,-4.1449335,-0.4280581,6.2351125 C01 [X(C11H10)] -0.1009097 0.2628744 0.085966 -0.3162915 -0.0187738 -0.0052884 -0.0128036 -0.3378065 -0.0180367 0.0244066 -0.015211 -0.328076 0.0655564 0.0697421 0.0102025 0.0526451 0.0081213 -0.0488481 0.0117717 -0.032023 0.1680089 -0.0472642 -0.0091668 -0.0220508 0.0371215 0.1005408 -0.0219333 -0.0512245 -0.0352902 0.1546569 0.6387468 -0.2204959 -0.0233559 -0.2528999 0.5349967 0.1330505 0.0606602 0.1577123 0.0715715 0.2067804 0.0477055 0.024198 0.1787948 -0.1267006 -0.0023009 -0.0084427 -0.029134 -0.0110733 -0.1425909 0.0503722 0.0593806 -0.005234 -0.0902302 0.0721283 0.0417732 0.0789049 -0.0530015 -0.145165 -0.0790158 -0.0691153 -0.0202135 -0.0655018 0.0693972 -0.0630199 0.0616813 -0.0879073 -0.0477826 -0.0599197 -0.063251 -0.0710896 -0.0689636 0.0923942 -0.0753916 0.0797824 -0.062166 0.0785954 -0.0558127 -0.0738562 -0.0368015 0.0847786 -0.0868926 -0.0630367 -0.087901 0.0525454 -0.0431549 0.0489298 0.0655771 0.0470757 -0.0653746 0.1092284 0.0862243 0.1196974 -0.0324165 0.0825744 0.0562771 0.0628055 0.0547692 0.077116 -0.0771352 0.0749659 -0.0880448 0.0824239 -0.0189342 -0.0202523 0.0035873 0.0057872 -0.1120862 0.0411134 0.0253645 0.0389086 -0.1010939 0.0350772 0.0696748 0.06126 0.0790754 0.069544 -0.0884873 0.0692221 -0.0959959 0.0603282 0.0620391 -0.0499857 -0.0605062 -0.056824 0.0609547 -0.1069744 -0.0728654 -0.1050666 0.0392517 -0.09969 0.0023821 -0.0233218 0.0020673 0.1380419 -0.022631 -0.0217709 -0.0220643 0.13313 -0.3963633 0.1958339 0.0564353 0.0593525 -0.3431329 -0.0611496 -0.0140547 -0.0494461 -0.1526449 -0.0347544 -0.2238673 -0.065752 -0.2290095 0.2528979 0.1175309 -0.075409 0.1470281 -0.0984795 0.0181097 0.0369629 0.0147794 0.0224228 -0.0079569 -0.0104523 0.0083889 -0.07176 -0.0082735 0.0307603 -0.0106273 0.048553 0.0109272 -0.0901332 -0.0160965 0.0475822 0.0080876 0.1243291 -0.0217113 0.0811393 -0.0502318 0.0650391 -0.0015812 -0.0486145 -0.0632133 -0.0207491 0.0835094 0.0954627 0.0888974 0.0499508 0.0697977 -0.0175239 -0.0252904 0.058069 -0.0391165 -0.0346226 199.6300885|-12.2833811|179.8590703|5.2411076|57.5647952|118.7997264 0.000000478 -0.000005131 0.000000265 0.000003697 -0.000000917 -0.000000728 0.000002067 -0.000002303 -0.000000385 0.000002290 0.000001361 -0.000000566 0.000000334 -0.000005794 -0.000005116 -0.000004555 0.000003941 0.000002177 0.000005789 0.000004050 0.000003566 0.000006906 0.000006063 0.000001835 0.000004253 0.000000723 -0.000000628 -0.000006355 0.000005650 0.000001687 -0.000001564 -0.000000202 -0.000000388 0.000001375 -0.000001177 -0.000003839 0.000001783 0.000003483 -0.000000164 -0.000000021 0.000002642 0.000000010 0.000000513 0.000005524 0.000000919 -0.000002061 0.000000455 0.000000357 -0.000001300 -0.000005423 0.000000541 -0.000004744 -0.000003616 0.000008203 -0.000006864 -0.000002154 -0.000004480 -0.000001863 -0.000002954 -0.000003633 -0.000000156 -0.000004221 0.000000369 132.1177 AuxInfo=1/0/N:18,1,17,12,8,10,16,6,7,4,5/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:21nC3HHC3C3C3C3C3HC3HC3HHHC2C2CHHH/rB:s1;s1;s1;s4;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s4;s16;s17;s18;s18;s18;/rC:-.6383,1.0742,-.7453;-.1314,.1391,-.9951;-1.7268,1.0986,-.8347;.0465,2.1551,-.3274;1.5363,2.1699,-.2034;2.3366,1.3463,-1.0102;2.1659,3.0073,.7289;3.723,1.3469,-.8733;1.8736,.7102,-1.768;3.5532,3.0055,.8676;1.5613,3.6631,1.3599;4.3374,2.174,.0684;4.3288,.7025,-1.515;4.0231,3.6601,1.6055;5.425,2.1757,.1728;-.6578,3.36,.0355;-1.2403,4.3805,.34;-1.9432,5.6051,.7059;-1.3285,6.4904,.4842;-2.8882,5.6947,.1494;-2.1788,5.6137,1.781; Gaussian 16 27-Feb-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C11H10)] RwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheckguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:18,1,17,12,8,10,16,6,7,4,5/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:21nC3HHC3C3C3C3C3HC3HC3HHHC2C2CHHH/rB:s1;s1;s1;s4;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s4;s16;s17;s18;s18;s18;/rC:-.6383,1.0742,-.7453;-.1314,.1391,-.9951;-1.7268,1.0986,-.8347;.0465,2.1551,-.3274;1.5363,2.1699,-.2034;2.3366,1.3463,-1.0102;2.1659,3.0073,.7289;3.723,1.3469,-.8733;1.8736,.7102,-1.768;3.5532,3.0055,.8676;1.5613,3.6631,1.3599;4.3374,2.174,.0684;4.3288,.7025,-1.515;4.0231,3.6601,1.6055;5.425,2.1757,.1728;-.6578,3.36,.0355;-1.2403,4.3805,.34;-1.9432,5.6051,.7059;-1.3285,6.4904,.4842;-2.8882,5.6947,.1494;-2.1788,5.6137,1.781; chk=enyne.chk Mem=57428MB NProc=24 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "enyne.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 546 A 481 A 481 731 546 38 38 507.2420857289 21 21 21 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 -0.0100789064 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.092670 0.000000 1.092428 1.868577 0.000000 1.345998 2.131166 2.125550 0.000000 2.494551 2.744534 3.491950 1.495005 0.000000 2.998965 2.747451 4.074633 2.522832 1.403505 0.000000 3.711224 4.059155 4.608777 2.516735 1.402408 2.410936 0.000000 4.371702 4.041082 5.455588 3.803723 2.430709 1.393233 2.783725 0.000000 2.736454 2.223441 3.739601 2.738864 2.166278 1.092332 3.405400 2.150837 0.000000 4.888691 5.026160 5.866176 3.801085 2.431681 2.785523 1.394243 2.410529 3.877569 0.000000 3.996451 4.563978 4.712114 2.723167 2.161910 3.403802 1.092573 3.876277 4.312865 2.154681 0.000000 5.160346 5.024196 6.224679 4.309216 2.814337 2.419083 2.417953 1.395868 3.403725 1.394686 3.404799 0.000000 5.040049 4.525559 6.106467 4.675280 3.416412 2.153657 3.876271 1.092627 2.468152 3.403220 4.968821 2.161580 0.000000 5.825874 6.034955 6.751045 4.670596 3.417122 3.878119 2.154923 3.403771 4.970154 1.092619 2.474037 2.161037 4.310255 0.000000 6.230489 6.032016 7.302232 5.401747 3.906876 3.409656 3.409210 2.162852 4.304235 2.162144 4.306966 1.092540 2.494113 2.494288 0.000000 2.415525 3.422554 2.648432 1.442059 2.507402 3.756918 2.928825 4.906145 4.084380 4.306989 2.601887 5.134179 5.859354 4.946199 6.198487 0.000000 3.531518 4.582810 3.519611 2.655893 3.590430 4.880913 3.693087 5.942229 5.254659 5.014654 3.066538 6.004486 6.927014 5.461084 7.022490 1.213867 0.000000 4.933290 6.004476 4.767504 4.114505 4.973299 6.276818 4.861420 7.261738 6.681936 6.082320 4.059616 7.185085 8.264716 6.339441 8.144646 2.672481 1.458616 0.000000 5.596714 6.630354 5.565094 4.620026 5.229392 6.490612 4.939927 7.336058 6.981208 6.010277 4.136659 7.134989 8.336805 6.156920 8.020241 3.232775 2.116705 1.100357 0.000000 5.216458 6.306767 4.841693 4.622631 5.667838 6.895742 5.753396 7.978620 7.155190 7.017087 5.038919 8.038164 8.931811 7.350196 9.027362 3.230901 2.116384 1.100344 1.782634 0.000000 5.418687 6.470765 5.237648 4.621650 5.440511 6.811036 5.174600 7.751363 7.284390 6.363433 4.239161 7.564824 8.793893 6.504667 8.498486 3.231026 2.116159 1.100722 1.781452 1.781056 0.000000 C11H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:18,1,17,12,8,10,16,6,7,4,5/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:21nC3HHC3C3C3C3C3HC3HC3HHHC2C2CHHH/rB:s1;s1;s1;s4;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s4;s16;s17;s18;s18;s18;/rC:-.7757,2.3996,-.3829;.1204,3.0061,-.5346;-1.7428,2.9048,-.4363;-.6979,1.0756,-.1535;.604,.3466,-.0593;1.7697,1.0021,.3667;.6874,-1.011,-.4007;2.9849,.3237,.4294;1.7252,2.0501,.6714;1.9043,-1.6888,-.3406;-.2106,-1.5418,-.7257;3.0585,-1.0239,.073;3.8799,.8504,.7691;1.9488,-2.7446,-.6183;4.0115,-1.5556,.1253;-1.9022,.2973,-.0007;-2.9096,-.3666,.1332;-4.1219,-1.1618,.2928;-3.9504,-2.0032,.9809;-4.9413,-.5487,.6972;-4.4493,-1.5731,-.6743; 2.1756372 0.6406516 0.5098066 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 542 542 542 542 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -424.917730566560 -424.969399602885 -0.051669036325 -425.128879124122 -0.159479521237 -425.129277696016 -0.000398571894 -425.129289750405 -0.000012054388 -425.129291346109 -0.000001595705 -425.129291642347 -0.000000296238 -425.129291678111 -0.000000035764 -425.129291681715 -0.000000003603 -425.129291682304 -0.000000000589 -425.129291682399 -0.000000000096 -425.129291682421 -0.000000000021 -425.129291682 12 4.225736832920e+02 -2.000466466096e+03 6.455345225953e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526588242 LenY= 7526289580 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. PT1467.700S 2024-02-27T12:55:28.000 -10.32538 -10.30745 -10.29728 -10.29514 -10.29196 -10.29134 -10.29090 -10.29058 -10.29002 -10.28912 -10.28561 -0.96837 -0.91797 -0.87358 -0.84707 -0.83311 -0.79411 -0.72290 -0.69866 -0.66969 -0.61732 -0.57356 -0.54545 -0.54279 -0.52752 -0.51743 -0.50982 -0.50737 -0.50282 -0.47341 -0.46622 -0.42905 -0.42445 -0.41869 -0.35149 -0.34084 -0.33476 -0.30311 0.01520 0.05235 0.07434 0.11727 0.12402 0.14230 0.16363 0.17051 0.17210 0.18252 0.19069 0.19475 0.20635 0.21351 0.21523 0.22243 0.22948 0.23258 0.24503 0.25930 0.26482 0.27759 0.28769 0.28936 0.29356 0.29822 0.30900 0.31292 0.31632 0.32657 0.32814 0.34939 0.35371 0.36386 0.37082 0.37654 0.39108 0.40400 0.40999 0.41935 0.42536 0.43001 0.44535 0.45440 0.47174 0.48134 0.48771 0.49377 0.49547 0.50065 0.50656 0.51086 0.51328 0.52196 0.53571 0.53988 0.54252 0.55097 0.55405 0.56749 0.56839 0.57922 0.58976 0.59281 0.59950 0.61046 0.63599 0.64416 0.66040 0.68686 0.68823 0.71110 0.71194 0.71990 0.73106 0.73621 0.74668 0.76244 0.76790 0.77100 0.78091 0.79174 0.79936 0.81026 0.82464 0.85029 0.86135 0.87308 0.87706 0.89536 0.90590 0.92821 0.94360 0.95505 0.95742 0.96117 0.96795 0.99199 0.99742 1.00111 1.01477 1.03615 1.04400 1.05454 1.05562 1.06237 1.07180 1.07661 1.08512 1.09211 1.09996 1.12346 1.14036 1.15121 1.15967 1.17593 1.19399 1.20173 1.20425 1.23548 1.24423 1.26299 1.27249 1.28260 1.28551 1.28897 1.30483 1.31188 1.31350 1.33826 1.35846 1.36422 1.37955 1.38251 1.39481 1.40503 1.41558 1.42559 1.43249 1.44976 1.46774 1.47231 1.48218 1.50228 1.50764 1.50925 1.52291 1.53637 1.54474 1.54735 1.55753 1.56316 1.57775 1.58648 1.60187 1.61951 1.63227 1.64868 1.65233 1.66579 1.67501 1.68392 1.70420 1.71057 1.73490 1.73949 1.75907 1.77589 1.78727 1.81258 1.82200 1.83379 1.84423 1.86980 1.87294 1.90746 1.93027 1.95198 1.99328 2.00381 2.02108 2.02897 2.04854 2.06073 2.07072 2.09371 2.11454 2.11851 2.16275 2.17980 2.18499 2.26441 2.28947 2.32674 2.32992 2.34147 2.36348 2.37867 2.40288 2.44042 2.44867 2.46077 2.48706 2.51047 2.53055 2.56687 2.57516 2.58570 2.59334 2.62048 2.62451 2.64128 2.66429 2.69806 2.70437 2.73005 2.74266 2.75955 2.77120 2.78132 2.80344 2.80787 2.82766 2.83562 2.84970 2.85452 2.87100 2.87760 2.88180 2.89633 2.89917 2.90839 2.92169 2.93064 2.94644 2.95805 2.96687 2.98197 2.99415 2.99753 3.00838 3.01276 3.03066 3.04371 3.05213 3.05922 3.06523 3.07292 3.07354 3.08293 3.09447 3.09958 3.10512 3.10764 3.11456 3.13234 3.14000 3.15055 3.15543 3.16770 3.17832 3.20668 3.22305 3.23143 3.24250 3.24534 3.26127 3.26438 3.27324 3.29617 3.30600 3.30973 3.31733 3.34093 3.35352 3.35808 3.37564 3.38789 3.40093 3.40527 3.40938 3.42481 3.43900 3.44488 3.45690 3.46731 3.47504 3.49407 3.49773 3.51088 3.53794 3.54836 3.54965 3.56043 3.56472 3.56753 3.58469 3.58917 3.59239 3.60570 3.62498 3.64094 3.67040 3.68360 3.69841 3.71936 3.72674 3.73450 3.74743 3.76063 3.77908 3.79530 3.80548 3.83171 3.84064 3.84295 3.85442 3.86621 3.87322 3.87934 3.89356 3.89871 3.90398 3.92216 3.93500 3.93574 3.94773 3.97125 3.98693 4.01173 4.03069 4.03799 4.04013 4.04666 4.06494 4.07453 4.08158 4.08844 4.10657 4.15005 4.15548 4.17251 4.17375 4.18823 4.21363 4.22037 4.23136 4.24980 4.28191 4.28765 4.30021 4.31373 4.32230 4.33370 4.33977 4.34517 4.35288 4.35468 4.36614 4.37717 4.38609 4.40748 4.43770 4.44041 4.47636 4.48299 4.51296 4.53299 4.58645 4.60173 4.61665 4.63546 4.65627 4.71753 4.71948 4.73213 4.74925 4.76996 4.78449 4.81183 4.82458 4.83579 4.85482 4.85800 4.88745 4.89858 4.91950 4.94686 4.96261 5.00488 5.01568 5.02122 5.05616 5.07669 5.08926 5.12202 5.13939 5.14642 5.16977 5.23437 5.24415 5.25939 5.27880 5.28781 5.31500 5.32271 5.33844 5.37571 5.40502 5.42090 5.43646 5.44349 5.44595 5.48829 5.49956 5.50909 5.54296 5.64738 5.69146 5.69741 5.72367 5.72804 5.73924 5.76331 5.78991 5.83258 5.92574 6.07923 6.13545 6.26420 6.30934 6.78217 22.75747 23.02107 23.18721 23.28239 23.30389 23.35643 23.40266 23.63608 23.89698 24.07010 24.23922 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C H H C C C C C H C H C H H H C C C H H H -0.229001 0.119511 0.124606 -0.029376 0.040053 -0.184866 -0.222813 -0.148071 0.140675 -0.140611 0.141411 -0.155759 0.152499 0.153136 0.154349 -0.023504 -0.050897 -0.188232 0.115477 0.115807 0.115606 -0.00000 -0.5211 -0.5547 0.0900 0.7664 -48.1000 -55.0849 -69.3468 4.5029 0.7437 1.2064 9.4105 2.4257 -11.8362 4.5029 0.7437 1.2064 -31.3001 2.4695 1.1326 0.6518 -23.3062 12.0340 -5.3710 -2.6562 -3.8194 5.4312 -1808.6059 -621.9622 -131.8975 70.7340 6.4148 -0.2811 1.7523 -1.5298 1.5747 -423.7404 -403.6605 -141.5434 6.6750 -0.8651 14.7923 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 FUNES 2024-02-27T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-425.1292917 RMSD=6.993e-09 Dipole=-0.0807213,0.2748546,0.0941594 Quadrupole=3.1055203,1.9568848,-5.0624051,-4.3955165,-0.6662313,6.150092 PG=C01 [X(C11H10)] 0 -0.6382661847 1.0742365951 -0.745258477 0 -0.1313944894 0.1390517497 -0.9951324981 0 -1.7267518906 1.0985756938 -0.8347361124 0 0.0464911657 2.1550925541 -0.3274455423 0 1.536263691 2.1699318225 -0.2033558521 0 2.3365554305 1.3463142969 -1.0102091624 0 2.1658720494 3.007325085 0.7289070165 0 3.7230476269 1.34685227 -0.8733279373 0 1.8736351151 0.7102028378 -1.7680060489 0 3.5531982813 3.0054614158 0.8675959731 0 1.5612531512 3.6630543699 1.3599146683 0 4.3374474673 2.1739770102 0.0683858516 0 4.328768571 0.7024517891 -1.5149537114 0 4.0230731299 3.6601339452 1.6054565918 0 5.4249835675 2.1756591167 0.1728178221 0 -0.6577553981 3.3600056477 0.0355363278 0 -1.2403075226 4.3804944057 0.3400167546 0 -1.9431924582 5.605104866 0.7058626303 0 -1.3285329016 6.4904429777 0.4841514906 0 -2.8881905971 5.6947279287 0.1493538168 0 -2.1788173745 5.6136987225 1.7810348582 Gaussian 16 27-Feb-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C11H10)] RM06L def2TZVPP SP #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:18,1,17,12,8,10,16,6,7,4,5/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:21nC3HHC3C3C3C3C3HC3HC3HHHC2C2CHHH/rB:s1;s1;s1;s4;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s4;s16;s17;s18;s18;s18;/rC:-.6383,1.0742,-.7453;-.1314,.1391,-.9951;-1.7268,1.0986,-.8347;.0465,2.1551,-.3274;1.5363,2.1699,-.2034;2.3366,1.3463,-1.0102;2.1659,3.0073,.7289;3.723,1.3469,-.8733;1.8736,.7102,-1.768;3.5532,3.0055,.8676;1.5613,3.6631,1.3599;4.3374,2.174,.0684;4.3288,.7025,-1.515;4.0231,3.6601,1.6055;5.425,2.1757,.1728;-.6578,3.36,.0355;-1.2403,4.3805,.34;-1.9432,5.6051,.7059;-1.3285,6.4904,.4842;-2.8882,5.6947,.1494;-2.1788,5.6137,1.781; chk=enyne.chk Mem=57428MB NProc=24 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "enyne.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 546 A 481 A 481 731 546 38 38 507.2420857289 21 21 21 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 1.092670 0.000000 1.092428 1.868577 0.000000 1.345998 2.131166 2.125550 0.000000 2.494551 2.744534 3.491950 1.495005 0.000000 2.998965 2.747451 4.074633 2.522832 1.403505 0.000000 3.711224 4.059155 4.608777 2.516735 1.402408 2.410936 0.000000 4.371702 4.041082 5.455588 3.803723 2.430709 1.393233 2.783725 0.000000 2.736454 2.223441 3.739601 2.738864 2.166278 1.092332 3.405400 2.150837 0.000000 4.888691 5.026160 5.866176 3.801085 2.431681 2.785523 1.394243 2.410529 3.877569 0.000000 3.996451 4.563978 4.712114 2.723167 2.161910 3.403802 1.092573 3.876277 4.312865 2.154681 0.000000 5.160346 5.024196 6.224679 4.309216 2.814337 2.419083 2.417953 1.395868 3.403725 1.394686 3.404799 0.000000 5.040049 4.525559 6.106467 4.675280 3.416412 2.153657 3.876271 1.092627 2.468152 3.403220 4.968821 2.161580 0.000000 5.825874 6.034955 6.751045 4.670596 3.417122 3.878119 2.154923 3.403771 4.970154 1.092619 2.474037 2.161037 4.310255 0.000000 6.230489 6.032016 7.302232 5.401747 3.906876 3.409656 3.409210 2.162852 4.304235 2.162144 4.306966 1.092540 2.494113 2.494288 0.000000 2.415525 3.422554 2.648432 1.442059 2.507402 3.756918 2.928825 4.906145 4.084380 4.306989 2.601887 5.134179 5.859354 4.946199 6.198487 0.000000 3.531518 4.582810 3.519611 2.655893 3.590430 4.880913 3.693087 5.942229 5.254659 5.014654 3.066538 6.004486 6.927014 5.461084 7.022490 1.213867 0.000000 4.933290 6.004476 4.767504 4.114505 4.973299 6.276818 4.861420 7.261738 6.681936 6.082320 4.059616 7.185085 8.264716 6.339441 8.144646 2.672481 1.458616 0.000000 5.596714 6.630354 5.565094 4.620026 5.229392 6.490612 4.939927 7.336058 6.981208 6.010277 4.136659 7.134989 8.336805 6.156920 8.020241 3.232775 2.116705 1.100357 0.000000 5.216458 6.306767 4.841693 4.622631 5.667838 6.895742 5.753396 7.978620 7.155190 7.017087 5.038919 8.038164 8.931811 7.350196 9.027362 3.230901 2.116384 1.100344 1.782634 0.000000 5.418687 6.470765 5.237648 4.621650 5.440511 6.811036 5.174600 7.751363 7.284390 6.363433 4.239161 7.564824 8.793893 6.504667 8.498486 3.231026 2.116159 1.100722 1.781452 1.781056 0.000000 C11H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:18,1,17,12,8,10,16,6,7,4,5/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:21nC3HHC3C3C3C3C3HC3HC3HHHC2C2CHHH/rB:s1;s1;s1;s4;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s4;s16;s17;s18;s18;s18;/rC:-.7757,2.3996,-.3829;.1204,3.0061,-.5346;-1.7428,2.9048,-.4363;-.6979,1.0756,-.1535;.604,.3466,-.0593;1.7697,1.0021,.3667;.6874,-1.011,-.4007;2.9849,.3237,.4294;1.7252,2.0501,.6714;1.9043,-1.6888,-.3406;-.2106,-1.5418,-.7257;3.0585,-1.0239,.073;3.8799,.8504,.7691;1.9488,-2.7446,-.6183;4.0115,-1.5556,.1253;-1.9022,.2973,-.0007;-2.9096,-.3666,.1332;-4.1219,-1.1618,.2928;-3.9504,-2.0032,.9809;-4.9413,-.5487,.6972;-4.4493,-1.5731,-.6743; 2.1756372 0.6406516 0.5098066 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 542 542 542 542 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -425.207727792141 -425.221399706080 -0.013671913939 -425.221811591044 -0.000411884964 -425.221981714349 -0.000170123305 -425.222079707873 -0.000097993524 -425.222106780952 -0.000027073079 -425.222107387934 -0.000000606982 -425.222108212664 -0.000000824729 -425.222108258315 -0.000000045651 -425.222108259287 -0.000000000973 -425.222108260483 -0.000000001196 -425.222108260519 -0.000000000036 -425.222108260536 -0.000000000017 -425.222108260508 0.000000000027 -425.222108261 14 4.229738456964e+02 -2.000924932910e+03 6.454899315208e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526588242 LenY= 7526289580 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. PT983.100S 2024-02-27T12:56:14.000 -10.08423 -10.06718 -10.06253 -10.05228 -10.05217 -10.05171 -10.05161 -10.05126 -10.05086 -10.04753 -10.04258 -0.82612 -0.77669 -0.73425 -0.71032 -0.69692 -0.65536 -0.58937 -0.56697 -0.53907 -0.48499 -0.44700 -0.41984 -0.41869 -0.40251 -0.39238 -0.38733 -0.38485 -0.37988 -0.35007 -0.34539 -0.31190 -0.30751 -0.30182 -0.24319 -0.23769 -0.23373 -0.20677 -0.06779 -0.03442 -0.01397 0.02814 0.06167 0.07159 0.07907 0.09514 0.10195 0.11358 0.12294 0.12804 0.13484 0.14060 0.14147 0.15112 0.15802 0.16294 0.17073 0.19281 0.20324 0.21627 0.21808 0.22248 0.23317 0.23641 0.24064 0.24687 0.25300 0.25903 0.26864 0.27362 0.27937 0.29030 0.29876 0.30815 0.31117 0.32869 0.33379 0.34203 0.35118 0.35755 0.36273 0.36896 0.38295 0.39392 0.39917 0.40191 0.40852 0.41135 0.41849 0.42228 0.42541 0.43439 0.44149 0.44383 0.45022 0.45962 0.47349 0.47560 0.48140 0.49123 0.50534 0.51424 0.51588 0.52761 0.54828 0.55826 0.57764 0.59880 0.60266 0.62353 0.62496 0.63105 0.64220 0.64784 0.65923 0.67340 0.67938 0.68543 0.69107 0.70647 0.70932 0.72458 0.73725 0.76530 0.77907 0.78525 0.79581 0.80773 0.82314 0.84288 0.86142 0.86230 0.87227 0.87556 0.89263 0.90651 0.91075 0.91608 0.93658 0.94977 0.95738 0.96326 0.96904 0.97545 0.98518 0.99580 1.00178 1.01301 1.01897 1.04233 1.05764 1.07074 1.08183 1.09869 1.11341 1.11532 1.12863 1.14946 1.16402 1.18303 1.19359 1.20568 1.20834 1.21345 1.22783 1.23537 1.24184 1.26309 1.28010 1.28685 1.29185 1.30292 1.30989 1.31919 1.33431 1.34192 1.35465 1.37140 1.38272 1.38861 1.39766 1.41688 1.42558 1.43506 1.44231 1.44748 1.46181 1.46416 1.47803 1.48568 1.49274 1.50586 1.52468 1.55493 1.56855 1.58001 1.58528 1.59910 1.60300 1.61859 1.63937 1.64943 1.67257 1.67887 1.68449 1.70624 1.72720 1.74553 1.75672 1.77139 1.78251 1.79352 1.80815 1.84964 1.86625 1.89372 1.94318 1.95199 1.96770 1.97974 1.99787 2.00775 2.01399 2.03622 2.05678 2.06046 2.10989 2.12624 2.12970 2.21359 2.23067 2.26425 2.27274 2.27626 2.30382 2.32254 2.33945 2.37733 2.38190 2.40111 2.42312 2.43127 2.46170 2.47410 2.48444 2.50689 2.53491 2.54797 2.56761 2.58260 2.61029 2.62688 2.63924 2.67981 2.69510 2.71058 2.71312 2.72748 2.73851 2.74667 2.75788 2.76334 2.78434 2.79381 2.80624 2.82084 2.82637 2.83247 2.84842 2.85756 2.86325 2.88326 2.89381 2.90637 2.91165 2.92804 2.94580 2.95211 2.95622 2.96211 2.97816 2.99123 2.99466 2.99844 3.01102 3.01347 3.02085 3.03499 3.04075 3.05427 3.06331 3.06907 3.07319 3.07501 3.10094 3.11251 3.11334 3.12388 3.13542 3.16117 3.17808 3.19054 3.20241 3.21012 3.22035 3.23265 3.24770 3.25586 3.26357 3.27387 3.28038 3.29703 3.31620 3.32334 3.33410 3.34723 3.37116 3.38474 3.39548 3.40845 3.41338 3.43172 3.43359 3.43429 3.46137 3.47286 3.47915 3.48665 3.52006 3.52288 3.52931 3.53527 3.54242 3.55009 3.56843 3.57145 3.57726 3.58387 3.59610 3.62194 3.64268 3.65658 3.67758 3.69993 3.71405 3.71822 3.73565 3.74253 3.77310 3.79715 3.80964 3.81913 3.84401 3.85905 3.86121 3.86805 3.88141 3.89465 3.90690 3.91389 3.91951 3.92837 3.93475 3.94636 3.96418 3.98710 3.99881 4.00803 4.03015 4.03440 4.04381 4.04748 4.07147 4.07896 4.08598 4.10613 4.13159 4.16450 4.16592 4.20279 4.21864 4.22965 4.23355 4.23505 4.25155 4.28074 4.29622 4.32257 4.33595 4.34599 4.35569 4.36380 4.37365 4.38555 4.38642 4.39177 4.40802 4.41885 4.42573 4.44148 4.46814 4.47593 4.51303 4.51706 4.54491 4.56265 4.62353 4.62578 4.65332 4.67705 4.68863 4.72848 4.73638 4.74984 4.77006 4.79540 4.79874 4.83226 4.84973 4.86071 4.88029 4.89888 4.92395 4.92662 4.93756 4.96634 4.99735 5.02254 5.03579 5.05744 5.06896 5.08474 5.10577 5.14622 5.15072 5.18396 5.18644 5.20044 5.24272 5.26364 5.27617 5.28670 5.29637 5.30079 5.31917 5.36643 5.37013 5.38539 5.43200 5.45853 5.47330 5.48410 5.51556 5.55516 5.56372 5.66753 5.72823 5.76393 5.76724 5.78733 5.79053 5.79989 5.82207 5.88070 6.01020 6.12849 6.19183 6.31240 6.37066 6.85836 22.74944 23.01684 23.18373 23.27942 23.30101 23.35413 23.40210 23.63514 23.90434 24.07172 24.24787 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C H H C C C C C H C H C H H H C C C H H H -0.401596 0.202381 0.185075 -0.057458 0.036977 -0.280776 -0.364021 -0.224370 0.234448 -0.215397 0.245584 -0.236132 0.229946 0.231832 0.231175 -0.075753 0.048288 -0.216872 0.142125 0.142583 0.141960 -0.00000 -0.5716 -0.7199 0.1183 0.9268 -48.8305 -56.3402 -68.2233 4.4297 0.5052 1.0398 8.9675 1.4578 -10.4253 4.4297 0.5052 1.0398 -33.6124 0.2111 1.1664 -0.0610 -22.0638 10.7273 -4.8942 -2.7018 -3.0745 4.6426 -1825.1221 -631.6765 -126.5058 69.3503 3.4655 2.9170 1.7065 -1.7209 1.5105 -427.2905 -397.6929 -139.8855 5.5187 -1.0181 13.5911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 FUNES 2024-02-27T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-425.2221083 RMSD=2.140e-09 Dipole=-0.0681496,0.338465,0.117313 Quadrupole=2.739356,1.8269813,-4.5663373,-4.441474,-0.7860694,5.3145934 PG=C01 [X(C11H10)] 0 -0.6382661847 1.0742365951 -0.745258477 0 -0.1313944894 0.1390517497 -0.9951324981 0 -1.7267518906 1.0985756938 -0.8347361124 0 0.0464911657 2.1550925541 -0.3274455423 0 1.536263691 2.1699318225 -0.2033558521 0 2.3365554305 1.3463142969 -1.0102091624 0 2.1658720494 3.007325085 0.7289070165 0 3.7230476269 1.34685227 -0.8733279373 0 1.8736351151 0.7102028378 -1.7680060489 0 3.5531982813 3.0054614158 0.8675959731 0 1.5612531512 3.6630543699 1.3599146683 0 4.3374474673 2.1739770102 0.0683858516 0 4.328768571 0.7024517891 -1.5149537114 0 4.0230731299 3.6601339452 1.6054565918 0 5.4249835675 2.1756591167 0.1728178221 0 -0.6577553981 3.3600056477 0.0355363278 0 -1.2403075226 4.3804944057 0.3400167546 0 -1.9431924582 5.605104866 0.7058626303 0 -1.3285329016 6.4904429777 0.4841514906 0 -2.8881905971 5.6947279287 0.1493538168 0 -2.1788173745 5.6136987225 1.7810348582 Gaussian 16 27-Feb-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C11H10)] RM06 def2TZVPP SP #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:18,1,17,12,8,10,16,6,7,4,5/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:21nC3HHC3C3C3C3C3HC3HC3HHHC2C2CHHH/rB:s1;s1;s1;s4;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s4;s16;s17;s18;s18;s18;/rC:-.6383,1.0742,-.7453;-.1314,.1391,-.9951;-1.7268,1.0986,-.8347;.0465,2.1551,-.3274;1.5363,2.1699,-.2034;2.3366,1.3463,-1.0102;2.1659,3.0073,.7289;3.723,1.3469,-.8733;1.8736,.7102,-1.768;3.5532,3.0055,.8676;1.5613,3.6631,1.3599;4.3374,2.174,.0684;4.3288,.7025,-1.515;4.0231,3.6601,1.6055;5.425,2.1757,.1728;-.6578,3.36,.0355;-1.2403,4.3805,.34;-1.9432,5.6051,.7059;-1.3285,6.4904,.4842;-2.8882,5.6947,.1494;-2.1788,5.6137,1.781; chk=enyne.chk Mem=57428MB NProc=24 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "enyne.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 546 A 481 A 481 731 546 38 38 507.2420857289 21 21 21 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 1.092670 0.000000 1.092428 1.868577 0.000000 1.345998 2.131166 2.125550 0.000000 2.494551 2.744534 3.491950 1.495005 0.000000 2.998965 2.747451 4.074633 2.522832 1.403505 0.000000 3.711224 4.059155 4.608777 2.516735 1.402408 2.410936 0.000000 4.371702 4.041082 5.455588 3.803723 2.430709 1.393233 2.783725 0.000000 2.736454 2.223441 3.739601 2.738864 2.166278 1.092332 3.405400 2.150837 0.000000 4.888691 5.026160 5.866176 3.801085 2.431681 2.785523 1.394243 2.410529 3.877569 0.000000 3.996451 4.563978 4.712114 2.723167 2.161910 3.403802 1.092573 3.876277 4.312865 2.154681 0.000000 5.160346 5.024196 6.224679 4.309216 2.814337 2.419083 2.417953 1.395868 3.403725 1.394686 3.404799 0.000000 5.040049 4.525559 6.106467 4.675280 3.416412 2.153657 3.876271 1.092627 2.468152 3.403220 4.968821 2.161580 0.000000 5.825874 6.034955 6.751045 4.670596 3.417122 3.878119 2.154923 3.403771 4.970154 1.092619 2.474037 2.161037 4.310255 0.000000 6.230489 6.032016 7.302232 5.401747 3.906876 3.409656 3.409210 2.162852 4.304235 2.162144 4.306966 1.092540 2.494113 2.494288 0.000000 2.415525 3.422554 2.648432 1.442059 2.507402 3.756918 2.928825 4.906145 4.084380 4.306989 2.601887 5.134179 5.859354 4.946199 6.198487 0.000000 3.531518 4.582810 3.519611 2.655893 3.590430 4.880913 3.693087 5.942229 5.254659 5.014654 3.066538 6.004486 6.927014 5.461084 7.022490 1.213867 0.000000 4.933290 6.004476 4.767504 4.114505 4.973299 6.276818 4.861420 7.261738 6.681936 6.082320 4.059616 7.185085 8.264716 6.339441 8.144646 2.672481 1.458616 0.000000 5.596714 6.630354 5.565094 4.620026 5.229392 6.490612 4.939927 7.336058 6.981208 6.010277 4.136659 7.134989 8.336805 6.156920 8.020241 3.232775 2.116705 1.100357 0.000000 5.216458 6.306767 4.841693 4.622631 5.667838 6.895742 5.753396 7.978620 7.155190 7.017087 5.038919 8.038164 8.931811 7.350196 9.027362 3.230901 2.116384 1.100344 1.782634 0.000000 5.418687 6.470765 5.237648 4.621650 5.440511 6.811036 5.174600 7.751363 7.284390 6.363433 4.239161 7.564824 8.793893 6.504667 8.498486 3.231026 2.116159 1.100722 1.781452 1.781056 0.000000 C11H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:18,1,17,12,8,10,16,6,7,4,5/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:21nC3HHC3C3C3C3C3HC3HC3HHHC2C2CHHH/rB:s1;s1;s1;s4;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s4;s16;s17;s18;s18;s18;/rC:-.7757,2.3996,-.3829;.1204,3.0061,-.5346;-1.7428,2.9048,-.4363;-.6979,1.0756,-.1535;.604,.3466,-.0593;1.7697,1.0021,.3667;.6874,-1.011,-.4007;2.9849,.3237,.4294;1.7252,2.0501,.6714;1.9043,-1.6888,-.3406;-.2106,-1.5418,-.7257;3.0585,-1.0239,.073;3.8799,.8504,.7691;1.9488,-2.7446,-.6183;4.0115,-1.5556,.1253;-1.9022,.2973,-.0007;-2.9096,-.3666,.1332;-4.1219,-1.1618,.2928;-3.9504,-2.0032,.9809;-4.9413,-.5487,.6972;-4.4493,-1.5731,-.6743; 2.1756372 0.6406516 0.5098066 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 542 542 542 542 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -424.928270799975 -424.942285025376 -0.014014225401 -424.942417135420 -0.000132110044 -424.942497355928 -0.000080220508 -424.942505918952 -0.000008563024 -424.942507913419 -0.000001994467 -424.942508062234 -0.000000148815 -424.942508099881 -0.000000037647 -424.942508104626 -0.000000004745 -424.942508105361 -0.000000000736 -424.942508105385 -0.000000000024 -424.942508105400 -0.000000000015 -424.942508105 12 4.223886648800e+02 -2.000297465863e+03 6.457272454446e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526588242 LenY= 7526289580 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. PT1189.700S 2024-02-27T12:57:07.000 -10.27397 -10.25830 -10.24799 -10.24389 -10.24307 -10.24263 -10.24234 -10.24199 -10.24148 -10.23935 -10.23394 -0.87660 -0.82550 -0.78095 -0.75770 -0.74394 -0.70253 -0.63675 -0.61433 -0.58577 -0.53646 -0.49408 -0.46848 -0.46460 -0.44988 -0.44112 -0.43284 -0.43081 -0.42736 -0.39582 -0.39110 -0.35788 -0.35216 -0.34556 -0.28413 -0.27469 -0.26893 -0.24077 -0.04494 -0.01130 0.00964 0.04829 0.05045 0.06198 0.08205 0.09179 0.09607 0.09862 0.10820 0.11829 0.12441 0.12930 0.13560 0.14326 0.15003 0.15593 0.16459 0.18339 0.19418 0.20375 0.21259 0.21541 0.22197 0.22501 0.23227 0.23791 0.23983 0.24465 0.25669 0.27050 0.27398 0.28379 0.28962 0.29689 0.30786 0.32113 0.32813 0.33605 0.34356 0.34722 0.35298 0.36502 0.37366 0.38123 0.38802 0.39160 0.39357 0.40358 0.40835 0.41192 0.41460 0.42579 0.42899 0.43180 0.44068 0.44959 0.45690 0.46533 0.47009 0.48167 0.49251 0.49851 0.50762 0.51768 0.53965 0.54975 0.56563 0.58656 0.59759 0.60699 0.61520 0.62231 0.63518 0.64590 0.65106 0.66411 0.66989 0.67513 0.68819 0.69051 0.70362 0.71160 0.72663 0.74707 0.75837 0.77607 0.77984 0.79689 0.81235 0.82950 0.84903 0.85210 0.85780 0.86149 0.87736 0.88686 0.89445 0.89659 0.91733 0.93546 0.94036 0.94909 0.95577 0.95869 0.96867 0.97983 0.98595 0.99324 0.99916 1.02407 1.03807 1.04935 1.05712 1.07512 1.08803 1.09132 1.10298 1.12338 1.13509 1.15487 1.16380 1.17617 1.17896 1.18216 1.19659 1.20568 1.20898 1.23412 1.24985 1.25367 1.25916 1.27055 1.27790 1.28536 1.29990 1.30601 1.31698 1.33442 1.34159 1.35190 1.35935 1.37468 1.38176 1.39625 1.40359 1.40862 1.42053 1.42635 1.44214 1.44846 1.45207 1.46577 1.47811 1.51294 1.52663 1.53333 1.54063 1.55415 1.55581 1.57370 1.58694 1.59881 1.62842 1.63478 1.63708 1.65745 1.68073 1.69291 1.71110 1.72334 1.73509 1.74223 1.75840 1.78988 1.80447 1.83620 1.87912 1.89382 1.90418 1.92254 1.93621 1.94839 1.95202 1.97831 1.99937 2.00436 2.04895 2.06681 2.07407 2.15031 2.17321 2.20927 2.21287 2.22376 2.24338 2.26139 2.28321 2.31886 2.32148 2.35138 2.37071 2.37674 2.39969 2.40834 2.41609 2.45059 2.45909 2.49531 2.50391 2.51931 2.54279 2.55682 2.57538 2.61997 2.62700 2.63135 2.64294 2.65729 2.66883 2.67326 2.68457 2.69391 2.71264 2.72271 2.72955 2.74574 2.75230 2.75804 2.76803 2.77603 2.78437 2.80814 2.82296 2.83248 2.83342 2.85174 2.86799 2.87478 2.87791 2.88092 2.90349 2.90942 2.91883 2.92171 2.93080 2.93527 2.94377 2.95043 2.95386 2.96162 2.96989 2.97462 2.97730 2.98040 3.01354 3.01993 3.02744 3.03788 3.04469 3.07608 3.09065 3.10211 3.11070 3.11570 3.12776 3.13901 3.14943 3.15913 3.16702 3.17386 3.18615 3.20278 3.21672 3.22042 3.22844 3.24201 3.26890 3.27986 3.28635 3.29573 3.30414 3.31660 3.32221 3.32771 3.34788 3.36248 3.37025 3.37439 3.40353 3.40690 3.41644 3.42263 3.42669 3.43139 3.44749 3.45461 3.45661 3.46106 3.48257 3.50551 3.52507 3.53467 3.55496 3.58081 3.58751 3.59220 3.61441 3.62026 3.64017 3.66098 3.67023 3.68937 3.70950 3.71741 3.73003 3.73358 3.74368 3.74585 3.75975 3.76904 3.77274 3.78493 3.79667 3.80211 3.81719 3.83756 3.85628 3.86226 3.88101 3.88785 3.89434 3.90374 3.92127 3.92521 3.93568 3.94661 3.97513 4.01102 4.01313 4.04455 4.05347 4.05629 4.06843 4.07779 4.09073 4.11731 4.14330 4.15381 4.16585 4.18032 4.18823 4.19739 4.21050 4.21384 4.21692 4.21953 4.23214 4.24063 4.25151 4.26935 4.29862 4.30416 4.33122 4.33866 4.37227 4.38710 4.44044 4.44998 4.46492 4.47944 4.49887 4.53074 4.55275 4.56486 4.58339 4.60739 4.61410 4.64485 4.65523 4.67303 4.69857 4.69974 4.72779 4.73405 4.73951 4.75892 4.80014 4.82522 4.83169 4.84417 4.86068 4.88928 4.90010 4.92743 4.95116 4.95489 4.97656 5.01076 5.04169 5.05486 5.05932 5.06916 5.08273 5.08827 5.10016 5.15965 5.16622 5.17810 5.21936 5.22974 5.24124 5.27448 5.31204 5.33905 5.33981 5.45792 5.49661 5.54264 5.55801 5.56474 5.57366 5.58262 5.60379 5.66216 5.78719 5.89191 5.95046 6.06344 6.11180 6.57049 22.62612 22.89381 23.05837 23.15256 23.17447 23.22706 23.27317 23.50499 23.76990 23.93408 24.11036 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C H H C C C C C H C H C H H H C C C H H H -0.336810 0.193830 0.186107 0.050841 -0.000857 -0.263578 -0.309742 -0.252573 0.257457 -0.248785 0.275594 -0.242789 0.246737 0.247802 0.248934 -0.251951 -0.079072 -0.226024 0.168335 0.168379 0.168166 -0.00000 -0.5204 -0.6166 0.0967 0.8126 -48.9983 -56.0728 -69.1812 4.3145 0.6587 1.1289 9.0858 2.0113 -11.0971 4.3145 0.6587 1.1289 -31.1954 1.5556 1.1395 0.3450 -22.2247 11.2964 -5.1999 -2.6509 -3.5166 5.0381 -1838.6367 -632.7715 -131.6367 67.6867 5.5579 0.5270 1.6732 -1.5344 1.5759 -429.8397 -403.8283 -142.1898 6.2288 -0.8359 13.9730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 FUNES 2024-02-27T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-424.9425081 RMSD=6.366e-09 Dipole=-0.0693418,0.294496,0.1033468 Quadrupole=2.9665226,1.8210085,-4.7875311,-4.3074074,-0.687588,5.7146424 PG=C01 [X(C11H10)] 0 -0.6382661847 1.0742365951 -0.745258477 0 -0.1313944894 0.1390517497 -0.9951324981 0 -1.7267518906 1.0985756938 -0.8347361124 0 0.0464911657 2.1550925541 -0.3274455423 0 1.536263691 2.1699318225 -0.2033558521 0 2.3365554305 1.3463142969 -1.0102091624 0 2.1658720494 3.007325085 0.7289070165 0 3.7230476269 1.34685227 -0.8733279373 0 1.8736351151 0.7102028378 -1.7680060489 0 3.5531982813 3.0054614158 0.8675959731 0 1.5612531512 3.6630543699 1.3599146683 0 4.3374474673 2.1739770102 0.0683858516 0 4.328768571 0.7024517891 -1.5149537114 0 4.0230731299 3.6601339452 1.6054565918 0 5.4249835675 2.1756591167 0.1728178221 0 -0.6577553981 3.3600056477 0.0355363278 0 -1.2403075226 4.3804944057 0.3400167546 0 -1.9431924582 5.605104866 0.7058626303 0 -1.3285329016 6.4904429777 0.4841514906 0 -2.8881905971 5.6947279287 0.1493538168 0 -2.1788173745 5.6136987225 1.7810348582 Gaussian 16 27-Feb-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C11H10)] RPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:18,1,17,12,8,10,16,6,7,4,5/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:21nC3HHC3C3C3C3C3HC3HC3HHHC2C2CHHH/rB:s1;s1;s1;s4;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s4;s16;s17;s18;s18;s18;/rC:-.6383,1.0742,-.7453;-.1314,.1391,-.9951;-1.7268,1.0986,-.8347;.0465,2.1551,-.3274;1.5363,2.1699,-.2034;2.3366,1.3463,-1.0102;2.1659,3.0073,.7289;3.723,1.3469,-.8733;1.8736,.7102,-1.768;3.5532,3.0055,.8676;1.5613,3.6631,1.3599;4.3374,2.174,.0684;4.3288,.7025,-1.515;4.0231,3.6601,1.6055;5.425,2.1757,.1728;-.6578,3.36,.0355;-1.2403,4.3805,.34;-1.9432,5.6051,.7059;-1.3285,6.4904,.4842;-2.8882,5.6947,.1494;-2.1788,5.6137,1.781; chk=enyne.chk Mem=57428MB NProc=24 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "enyne.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 546 A 481 A 481 731 546 38 38 507.2420857289 21 21 21 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) -0.0194420315 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.092670 0.000000 1.092428 1.868577 0.000000 1.345998 2.131166 2.125550 0.000000 2.494551 2.744534 3.491950 1.495005 0.000000 2.998965 2.747451 4.074633 2.522832 1.403505 0.000000 3.711224 4.059155 4.608777 2.516735 1.402408 2.410936 0.000000 4.371702 4.041082 5.455588 3.803723 2.430709 1.393233 2.783725 0.000000 2.736454 2.223441 3.739601 2.738864 2.166278 1.092332 3.405400 2.150837 0.000000 4.888691 5.026160 5.866176 3.801085 2.431681 2.785523 1.394243 2.410529 3.877569 0.000000 3.996451 4.563978 4.712114 2.723167 2.161910 3.403802 1.092573 3.876277 4.312865 2.154681 0.000000 5.160346 5.024196 6.224679 4.309216 2.814337 2.419083 2.417953 1.395868 3.403725 1.394686 3.404799 0.000000 5.040049 4.525559 6.106467 4.675280 3.416412 2.153657 3.876271 1.092627 2.468152 3.403220 4.968821 2.161580 0.000000 5.825874 6.034955 6.751045 4.670596 3.417122 3.878119 2.154923 3.403771 4.970154 1.092619 2.474037 2.161037 4.310255 0.000000 6.230489 6.032016 7.302232 5.401747 3.906876 3.409656 3.409210 2.162852 4.304235 2.162144 4.306966 1.092540 2.494113 2.494288 0.000000 2.415525 3.422554 2.648432 1.442059 2.507402 3.756918 2.928825 4.906145 4.084380 4.306989 2.601887 5.134179 5.859354 4.946199 6.198487 0.000000 3.531518 4.582810 3.519611 2.655893 3.590430 4.880913 3.693087 5.942229 5.254659 5.014654 3.066538 6.004486 6.927014 5.461084 7.022490 1.213867 0.000000 4.933290 6.004476 4.767504 4.114505 4.973299 6.276818 4.861420 7.261738 6.681936 6.082320 4.059616 7.185085 8.264716 6.339441 8.144646 2.672481 1.458616 0.000000 5.596714 6.630354 5.565094 4.620026 5.229392 6.490612 4.939927 7.336058 6.981208 6.010277 4.136659 7.134989 8.336805 6.156920 8.020241 3.232775 2.116705 1.100357 0.000000 5.216458 6.306767 4.841693 4.622631 5.667838 6.895742 5.753396 7.978620 7.155190 7.017087 5.038919 8.038164 8.931811 7.350196 9.027362 3.230901 2.116384 1.100344 1.782634 0.000000 5.418687 6.470765 5.237648 4.621650 5.440511 6.811036 5.174600 7.751363 7.284390 6.363433 4.239161 7.564824 8.793893 6.504667 8.498486 3.231026 2.116159 1.100722 1.781452 1.781056 0.000000 C11H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:18,1,17,12,8,10,16,6,7,4,5/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:21nC3HHC3C3C3C3C3HC3HC3HHHC2C2CHHH/rB:s1;s1;s1;s4;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s4;s16;s17;s18;s18;s18;/rC:-.7757,2.3996,-.3829;.1204,3.0061,-.5346;-1.7428,2.9048,-.4363;-.6979,1.0756,-.1535;.604,.3466,-.0593;1.7697,1.0021,.3667;.6874,-1.011,-.4007;2.9849,.3237,.4294;1.7252,2.0501,.6714;1.9043,-1.6888,-.3406;-.2106,-1.5418,-.7257;3.0585,-1.0239,.073;3.8799,.8504,.7691;1.9488,-2.7446,-.6183;4.0115,-1.5556,.1253;-1.9022,.2973,-.0007;-2.9096,-.3666,.1332;-4.1219,-1.1618,.2928;-3.9504,-2.0032,.9809;-4.9413,-.5487,.6972;-4.4493,-1.5731,-.6743; 2.1756372 0.6406516 0.5098066 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 542 542 542 542 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -424.770122193703 -424.779470146996 -0.009347953293 -424.779521130854 -0.000050983858 -424.779579124948 -0.000057994094 -424.779582816801 -0.000003691853 -424.779583805364 -0.000000988563 -424.779583833872 -0.000000028508 -424.779583849384 -0.000000015512 -424.779583849726 -0.000000000342 -424.779583849820 -0.000000000095 -424.779583850 10 4.222821025909e+02 -2.000056771981e+03 6.457754801396e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526588242 LenY= 7526289580 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. PT891.900S 2024-02-27T12:57:48.000 -10.26394 -10.24670 -10.23529 -10.23422 -10.23085 -10.23021 -10.22976 -10.22939 -10.22884 -10.22712 -10.22485 -0.89247 -0.84158 -0.79729 -0.77069 -0.75688 -0.71825 -0.64738 -0.62350 -0.59481 -0.54252 -0.49965 -0.47253 -0.46993 -0.45393 -0.44468 -0.43629 -0.43420 -0.43019 -0.39922 -0.39383 -0.35865 -0.35348 -0.34738 -0.28346 -0.27495 -0.26984 -0.24052 -0.04721 -0.01175 0.00876 0.05005 0.05798 0.07398 0.09601 0.10210 0.10473 0.11473 0.12640 0.12880 0.14031 0.14507 0.14747 0.15533 0.16230 0.16589 0.17611 0.19103 0.19943 0.21167 0.22076 0.22175 0.22627 0.23307 0.24153 0.24414 0.24848 0.25781 0.26187 0.28109 0.28607 0.29513 0.30264 0.30790 0.32263 0.33550 0.34181 0.35132 0.35741 0.36187 0.37761 0.38801 0.40547 0.41373 0.42234 0.42750 0.42929 0.43409 0.44036 0.44498 0.44564 0.45416 0.46739 0.47323 0.47627 0.48360 0.48673 0.49744 0.49969 0.51094 0.52156 0.52390 0.53043 0.54206 0.56530 0.57474 0.59187 0.61630 0.61767 0.64125 0.64291 0.65059 0.65996 0.66487 0.67520 0.68998 0.69793 0.70145 0.70854 0.72138 0.72758 0.73843 0.75328 0.77994 0.78912 0.80121 0.80710 0.81991 0.83315 0.85566 0.86995 0.88085 0.88573 0.89054 0.89432 0.92008 0.92477 0.93079 0.94159 0.96386 0.97198 0.98177 0.98333 0.99061 1.00009 1.00311 1.01228 1.01865 1.02778 1.04998 1.06759 1.07753 1.08616 1.10240 1.12074 1.12961 1.13169 1.16361 1.17345 1.18984 1.19913 1.20854 1.21213 1.21606 1.23122 1.23799 1.23846 1.26415 1.28414 1.29057 1.30578 1.31003 1.32121 1.33184 1.34322 1.35279 1.35913 1.37610 1.39415 1.39915 1.40965 1.42640 1.43501 1.43678 1.45013 1.46235 1.47070 1.47509 1.48505 1.48941 1.50543 1.51391 1.52915 1.54412 1.55698 1.57483 1.57841 1.59152 1.60143 1.60968 1.63046 1.63685 1.65924 1.66410 1.68688 1.70174 1.71192 1.73770 1.74744 1.75838 1.76883 1.79475 1.79944 1.83332 1.85896 1.87813 1.91825 1.92963 1.94739 1.95416 1.97355 1.98614 1.99681 2.02022 2.04086 2.04524 2.08692 2.10437 2.11010 2.18968 2.21445 2.25163 2.25528 2.26679 2.28830 2.30401 2.32779 2.36614 2.37663 2.38565 2.41238 2.43843 2.45982 2.49407 2.50011 2.51842 2.52619 2.54410 2.54880 2.56655 2.58911 2.62305 2.63190 2.65272 2.66743 2.68554 2.70083 2.70641 2.73000 2.73221 2.75390 2.76249 2.77421 2.77951 2.79631 2.80444 2.80778 2.82419 2.82674 2.83894 2.84903 2.85848 2.86998 2.88584 2.89419 2.90855 2.92025 2.92501 2.93566 2.94148 2.95604 2.97094 2.97966 2.98682 2.99280 2.99913 2.99969 3.00937 3.02165 3.02656 3.03159 3.03373 3.04077 3.05951 3.06745 3.07762 3.08285 3.09582 3.10463 3.13442 3.15120 3.15998 3.16964 3.17358 3.18936 3.19185 3.20164 3.22248 3.23274 3.23651 3.24518 3.26749 3.27960 3.28563 3.30334 3.31376 3.32337 3.33170 3.33491 3.35146 3.36660 3.37163 3.38283 3.39452 3.40193 3.42096 3.42459 3.43823 3.46379 3.47604 3.47792 3.48749 3.49121 3.49455 3.50966 3.51476 3.51907 3.53222 3.55344 3.56679 3.59637 3.61009 3.62437 3.64482 3.65192 3.65982 3.67395 3.68631 3.70518 3.72339 3.73174 3.75726 3.76563 3.76858 3.77952 3.79146 3.79816 3.80535 3.81831 3.82477 3.82920 3.84752 3.85948 3.85997 3.87259 3.89642 3.90987 3.93685 3.95567 3.96283 3.96528 3.97131 3.98842 3.99869 4.00596 4.01336 4.03074 4.07428 4.08074 4.09589 4.09656 4.11276 4.13816 4.14764 4.15693 4.17466 4.20655 4.21439 4.22450 4.23898 4.24751 4.25967 4.26449 4.27000 4.27819 4.28033 4.29128 4.30240 4.31181 4.33258 4.36382 4.36612 4.40177 4.40849 4.43928 4.46004 4.51288 4.52909 4.54297 4.56168 4.58351 4.64530 4.64685 4.65947 4.67587 4.69639 4.71125 4.73872 4.75148 4.76271 4.78224 4.78418 4.81283 4.82524 4.84679 4.87495 4.88957 4.93242 4.94325 4.94932 4.98545 5.00564 5.01848 5.05027 5.06755 5.07459 5.09829 5.16250 5.17160 5.18850 5.20674 5.21710 5.24359 5.25132 5.26618 5.30518 5.33516 5.35059 5.36450 5.37214 5.37430 5.41881 5.42941 5.43924 5.47290 5.57920 5.62191 5.62798 5.65282 5.65786 5.66943 5.69469 5.72027 5.76206 5.85668 6.00782 6.06296 6.19270 6.23644 6.70789 22.72784 22.99146 23.15715 23.25251 23.27392 23.32639 23.37352 23.60668 23.86747 24.04073 24.20939 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C H H C C C C C H C H C H H H C C C H H H -0.245862 0.123793 0.128367 -0.051585 0.025933 -0.177617 -0.208059 -0.148044 0.138013 -0.139626 0.134560 -0.154211 0.153352 0.154099 0.154055 0.056127 -0.051811 -0.277237 0.128373 0.128746 0.128635 -0.00000 -0.5531 -0.6054 0.1024 0.8264 -47.8741 -55.2116 -69.3694 4.5678 0.7246 1.2223 9.6109 2.2734 -11.8844 4.5678 0.7246 1.2223 -31.9910 1.9910 1.1496 0.7196 -23.4925 12.0858 -5.3949 -2.7202 -3.7384 5.4054 -1808.2271 -625.6002 -131.8553 71.1008 6.1234 0.0191 1.8562 -1.5489 1.6319 -424.4843 -404.0159 -141.9840 6.7240 -0.9698 14.8171 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 FUNES 2024-02-27T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-424.7795838 RMSD=6.256e-09 Dipole=-0.0824457,0.2979555,0.1006827 Quadrupole=3.1574972,1.9439559,-5.1014531,-4.5268869,-0.70281,6.1455965 PG=C01 [X(C11H10)] 0 -0.6382661847 1.0742365951 -0.745258477 0 -0.1313944894 0.1390517497 -0.9951324981 0 -1.7267518906 1.0985756938 -0.8347361124 0 0.0464911657 2.1550925541 -0.3274455423 0 1.536263691 2.1699318225 -0.2033558521 0 2.3365554305 1.3463142969 -1.0102091624 0 2.1658720494 3.007325085 0.7289070165 0 3.7230476269 1.34685227 -0.8733279373 0 1.8736351151 0.7102028378 -1.7680060489 0 3.5531982813 3.0054614158 0.8675959731 0 1.5612531512 3.6630543699 1.3599146683 0 4.3374474673 2.1739770102 0.0683858516 0 4.328768571 0.7024517891 -1.5149537114 0 4.0230731299 3.6601339452 1.6054565918 0 5.4249835675 2.1756591167 0.1728178221 0 -0.6577553981 3.3600056477 0.0355363278 0 -1.2403075226 4.3804944057 0.3400167546 0 -1.9431924582 5.605104866 0.7058626303 0 -1.3285329016 6.4904429777 0.4841514906 0 -2.8881905971 5.6947279287 0.1493538168 0 -2.1788173745 5.6136987225 1.7810348582