Gaussian 16 GINC-A2 ERMJ26 TS2 Carbene ES64L-G16RevC.01 20-May-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 32 32 58 58 272 (6D, 7F) 6-31G(d) 90 90 90 90 90 90 90 C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] RB3LYP 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=5,gdiis) freq rb3lyp/6-31g(d) em=gd3 scrf=(smd,solvent=ethylethanoate) 200.14859999999993 0 1 AuxInfo=1/0/N:1;4;5;6;7;10;13;19;20;21;22;24;26;30;2;3;8;9;11;12;14;15;16;17;18;23;25;27;28;29;31;32/rA:32nC0O0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7033,.9206,-.0054;3.5461,-.748,.2687;4.3879,1.251,-.9168;2.2616,-.766,.1049;1.6302,-.5554,-1.2496;1.405,-1.4547,1.1335;.2085,.0165,-1.1603;1.5941,-1.5587,-1.7088;2.2816,.0534,-1.8819;-.0147,-.8671,1.2055;1.3486,-2.5129,.8278;1.9139,-1.4328,2.1017;-.6796,-.7872,-.1861;-.251,.0295,-2.1549;.2785,1.0568,-.8217;-.6325,-1.4716,1.8789;.0439,.1386,1.6382;-.7487,-1.8143,-.5753;-2.0887,-.2276,-.1051;-3.1895,-1.0068,-.4805;-2.3233,1.0793,.3484;-4.4889,-.5007,-.4071;-3.0273,-2.0225,-.8353;-3.6189,1.5895,.4238;-1.4855,1.7058,.6448;-4.708,.8005,.046;-5.3282,-1.124,-.7045;-3.7785,2.6048,.7775;-5.7177,1.1978,.1042;2.7193,1.3882,.8677;2.5459,2.4633,.8633;2.5928,.8888,1.8174; g16 Output=Uncat_TS2_Conf1_3_Carbene_Solv.log nprocshared=16 mem=32GB # opt=(calcfc,ts,noeigen,maxstep=5,gdiis) freq rb3lyp/6-31g(d) em=gd3 1/5=1,8=5,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=32201,71=2,72=118,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=118/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=5,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=32205,71=1,72=118,74=-5,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=118/2 7//1,2,3,16 1/5=1,8=5,11=1,18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 TS2 Carbene Add virtual bond connecting atoms O2 and C1 Dist= 3.21D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 4 4 5 5 5 6 6 6 7 7 7 10 10 10 13 13 19 19 20 20 21 21 22 22 24 24 26 30 30 2 3 30 4 5 6 7 8 9 10 11 12 13 14 15 13 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 31 32 1.6983 1.1868 1.3962 1.295 1.5092 1.5053 1.535 1.104 1.093 1.5382 1.1029 1.094 1.544 1.0956 1.0963 1.5443 1.0957 1.0963 1.1005 1.5184 1.4 1.403 1.3964 1.088 1.3945 1.0872 1.3951 1.0869 1.3969 1.0869 1.0866 1.089 1.0804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 3 1 2 2 5 4 4 4 7 7 8 4 4 4 10 10 11 5 5 5 13 13 14 6 6 6 13 13 16 7 7 7 10 10 18 13 13 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 31 1 1 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 3 30 30 4 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 13 16 17 16 17 17 10 18 19 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 32 116.8072 99.372 142.5154 94.8807 121.7782 118.9685 116.0387 112.7879 105.0815 110.3373 109.4224 112.2146 106.5579 112.489 106.182 109.3266 109.4084 112.3455 106.7468 112.0542 109.8793 108.2061 109.7359 109.6221 107.2118 112.0172 109.7821 108.6302 109.8537 109.3419 107.0814 110.3578 107.3858 112.0625 107.3056 111.7483 107.7304 120.683 121.045 118.2718 121.0547 119.326 119.6193 120.9041 119.7364 119.3595 120.0815 119.7592 120.1593 120.2043 119.7234 120.0723 119.4837 120.2848 120.2315 116.1283 118.5143 116.1797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3 30 2 2 3 3 1 1 2 2 2 6 6 6 2 2 2 5 5 5 4 4 4 8 8 8 9 9 9 4 4 4 11 11 11 12 12 12 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 7 7 10 10 18 18 13 13 21 21 13 13 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 2 2 30 30 30 30 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 4 4 31 32 31 32 5 6 7 8 9 7 8 9 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 13 16 17 13 16 17 13 16 17 10 18 19 10 18 19 10 18 19 7 18 19 7 18 19 7 18 19 20 21 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 -119.6873 50.2087 -176.4947 37.8434 -11.4048 -157.0667 70.1165 -130.9468 -153.6187 87.2535 -27.244 46.8658 -72.262 173.2405 152.8025 -87.5527 27.2642 -47.0766 72.5681 -172.6149 -50.4846 -172.7553 70.4906 66.0911 -56.1795 -172.9336 -175.8483 61.881 -54.8731 51.1083 173.4354 -69.7782 -66.6445 55.6826 172.469 174.9876 -62.6853 54.1011 55.1771 -61.4805 -179.5949 177.5294 60.8718 -57.2427 -64.9766 178.3658 60.2514 -55.5201 61.1874 179.0736 -177.8064 -61.0989 56.7873 64.9537 -178.3388 -60.4526 118.5722 -61.534 -116.9687 62.9251 0.6627 -179.4435 179.8978 -0.1378 0.0011 179.9655 -179.8851 0.1862 0.0112 -179.9175 -0.0149 179.9664 -179.9792 0.0021 -0.0097 -179.9693 179.9193 -0.0404 0.0164 179.9854 -179.9648 0.0041 -0.0043 -179.9733 179.9552 -0.0138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 272 A 272 A 512 272 1056.8949613338 32 1.00e+00 60 F Berny optimization. saddle point Step number 6 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.07643 0.00167 0.00414 0.00483 0.00593 0.01405 0.01633 0.01735 0.01771 0.01796 0.01920 0.02168 0.02371 0.02396 0.02477 0.02658 0.02783 0.02882 0.03034 0.03775 0.03871 0.04072 0.04084 0.04350 0.04633 0.04847 0.04921 0.05063 0.05595 0.05949 0.06464 0.07005 0.07615 0.07752 0.07869 0.08308 0.08636 0.09374 0.11075 0.11405 0.11550 0.11742 0.12176 0.12471 0.12511 0.13029 0.13082 0.17159 0.18071 0.18988 0.19221 0.19272 0.19453 0.20368 0.21039 0.21242 0.22728 0.24855 0.24955 0.25419 0.28026 0.28388 0.28932 0.29649 0.31182 0.31495 0.32398 0.32675 0.32793 0.33335 0.33485 0.34050 0.34172 0.34412 0.34772 0.35655 0.35922 0.35964 0.36022 0.36034 0.36233 0.37997 0.41857 0.42232 0.47233 0.47371 0.49444 0.51199 0.69303 0.94987 R1 D4 A4 D2 R4 1 0.66135 -0.31252 0.24796 0.23246 -0.23115 D3 A1 D7 A3 R3 1 2 0.00017826 0.00000001 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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.08490 2.26444 2.63112 2.46212 2.84043 2.83042 2.90135 2.08614 2.06531 2.90929 2.08408 2.06701 2.91756 2.07019 2.07248 2.91728 2.07003 2.07198 2.07740 2.87004 2.64764 2.65329 2.64069 2.05594 2.63708 2.05461 2.63819 2.05456 2.64166 2.05455 2.05399 2.05740 2.04293 2.04604 1.77657 2.44770 1.70027 2.12557 2.07360 2.03784 1.96856 1.82600 1.93379 1.90599 1.95776 1.86379 1.95943 1.85058 1.91383 1.90791 1.95743 1.86938 1.95367 1.91046 1.89112 1.91816 1.91505 1.87347 1.95484 1.90752 1.89589 1.92012 1.91155 1.87191 1.92498 1.87539 1.95258 1.87455 1.95126 1.88120 2.10568 2.11344 2.06406 2.11273 2.08262 2.08783 2.11014 2.08882 2.08422 2.09619 2.09005 2.09695 2.09833 2.08933 2.09553 2.08492 2.09952 2.09875 2.04136 2.08501 2.03612 -2.11084 0.89366 -3.09046 0.57567 -0.14003 -2.75709 1.18756 -2.28627 -2.65791 1.55568 -0.44679 0.80948 -1.26011 3.02060 2.64332 -1.55753 0.45513 -0.81399 1.26835 -3.00218 -0.87285 -3.00406 1.24122 1.14945 -0.98176 -3.01966 -3.07114 1.08083 -0.95706 0.88862 3.02106 -1.22503 -1.15985 0.97259 3.00969 3.05274 -1.09800 0.93909 0.96419 -1.07397 -3.13547 3.09099 1.05283 -1.00867 -1.13600 3.10903 1.04753 -0.97391 1.06478 3.12500 -3.09914 -1.06045 0.99977 1.13067 -3.11382 -1.05361 2.05594 -1.08477 -2.05833 1.08415 -0.00209 3.14038 -3.14119 0.00012 -0.00045 3.14085 3.14149 0.00079 0.00076 -3.13995 -0.00012 3.14148 -3.14142 0.00018 -0.00051 -3.14151 3.14020 -0.00080 0.00038 -3.14137 -3.14122 0.00022 -0.00007 -3.14151 3.14092 -0.00051 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 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-0.00002 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 0.00007 0.00007 0.00008 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 -0.00005 -0.00005 -0.00003 -0.00005 -0.00006 -0.00003 -0.00005 -0.00006 -0.00004 -0.00024 -0.00020 -0.00026 -0.00022 -0.00024 -0.00019 0.00005 0.00004 0.00000 -0.00000 -0.00004 -0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.08499 2.26443 2.63111 2.46210 2.84044 2.83041 2.90134 2.08614 2.06531 2.90928 2.08409 2.06701 2.91756 2.07019 2.07249 2.91727 2.07003 2.07198 2.07740 2.87004 2.64764 2.65329 2.64069 2.05594 2.63707 2.05460 2.63819 2.05456 2.64166 2.05455 2.05399 2.05740 2.04292 2.04603 1.77656 2.44773 1.70025 2.12556 2.07359 2.03787 1.96858 1.82600 1.93379 1.90597 1.95777 1.86379 1.95946 1.85057 1.91381 1.90792 1.95743 1.86937 1.95365 1.91045 1.89114 1.91816 1.91504 1.87347 1.95484 1.90752 1.89588 1.92013 1.91155 1.87191 1.92496 1.87539 1.95257 1.87456 1.95128 1.88120 2.10568 2.11344 2.06406 2.11273 2.08262 2.08783 2.11014 2.08881 2.08423 2.09619 2.09005 2.09695 2.09832 2.08933 2.09553 2.08492 2.09951 2.09875 2.04135 2.08502 2.03612 -2.11080 0.89371 -3.09052 0.57562 -0.14009 -2.75714 1.18763 -2.28617 -2.65799 1.55561 -0.44685 0.80938 -1.26020 3.02052 2.64342 -1.55740 0.45523 -0.81386 1.26850 -3.00205 -0.87285 -3.00406 1.24122 1.14944 -0.98176 -3.01967 -3.07116 1.08082 -0.95709 0.88857 3.02102 -1.22507 -1.15990 0.97255 3.00964 3.05269 -1.09805 0.93904 0.96426 -1.07390 -3.13539 3.09106 1.05289 -1.00860 -1.13593 3.10909 1.04759 -0.97395 1.06473 3.12497 -3.09919 -1.06051 0.99974 1.13062 -3.11388 -1.05364 2.05570 -1.08497 -2.05859 1.08393 -0.00232 3.14019 -3.14114 0.00016 -0.00045 3.14085 3.14145 0.00075 0.00076 -3.13995 -0.00012 3.14148 -3.14142 0.00018 -0.00051 -3.14151 3.14020 -0.00080 0.00038 -3.14137 -3.14122 0.00022 -0.00007 -3.14151 3.14092 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000799 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.186695e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 4 4 5 5 5 6 6 6 7 7 7 10 10 10 13 13 19 19 20 20 21 21 22 22 24 24 26 30 30 2 3 30 4 5 6 7 8 9 10 11 12 13 14 15 13 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 31 32 1.6325 1.1983 1.3923 1.3029 1.5031 1.4978 1.5353 1.1039 1.0929 1.5395 1.1029 1.0938 1.5439 1.0955 1.0967 1.5438 1.0954 1.0964 1.0993 1.5188 1.4011 1.4041 1.3974 1.088 1.3955 1.0873 1.3961 1.0872 1.3979 1.0872 1.0869 1.0887 1.0811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 3 1 2 2 5 4 4 4 7 7 8 4 4 4 10 10 11 5 5 5 13 13 14 6 6 6 13 13 16 7 7 7 10 10 18 13 13 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 31 1 1 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 3 30 30 4 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 13 16 17 16 17 17 10 18 19 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 32 117.2294 101.7902 140.2431 97.4183 121.7863 118.8086 116.7598 112.7904 104.6222 110.7982 109.2051 112.1711 106.7875 112.2671 106.0307 109.6545 109.3152 112.1525 107.1075 111.937 109.4612 108.3533 109.9022 109.7241 107.3417 112.004 109.2929 108.6262 110.0149 109.5239 107.2524 110.2934 107.4522 111.8746 107.4037 111.7988 107.7849 120.6467 121.0911 118.2621 121.0507 119.3256 119.6237 120.9021 119.6806 119.4172 120.1028 119.7509 120.1462 120.2252 119.7099 120.065 119.457 120.2934 120.2497 116.9612 119.4623 116.6613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3 30 2 2 3 3 1 1 2 2 2 6 6 6 2 2 2 5 5 5 4 4 4 8 8 8 9 9 9 4 4 4 11 11 11 12 12 12 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 7 7 10 10 18 18 13 13 21 21 13 13 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 2 2 30 30 30 30 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 4 4 31 32 31 32 5 6 7 8 9 7 8 9 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 13 16 17 13 16 17 13 16 17 10 18 19 10 18 19 10 18 19 7 18 19 7 18 19 7 18 19 20 21 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 -120.9424 51.2031 -177.0703 32.9835 -8.0233 -157.9695 68.0422 -130.9937 -152.2873 89.1337 -25.5994 46.38 -72.199 173.0678 151.4508 -89.2396 26.0771 -46.6382 72.6713 -172.012 -50.0106 -172.1201 71.1169 65.8586 -56.2508 -173.0138 -175.9633 61.9272 -54.8358 50.9144 173.0942 -70.1889 -66.4544 55.7255 172.4423 174.9092 -62.9109 53.806 55.244 -61.5341 -179.6492 177.1009 60.3228 -57.7923 -65.0877 178.1341 60.019 -55.8008 61.0075 179.0493 -177.5676 -60.7593 57.2825 64.7827 -178.409 -60.3673 117.7968 -62.1528 -117.9334 62.117 -0.1197 179.9307 -179.9768 0.0067 -0.0258 179.9577 179.9944 0.0451 0.0436 -179.9057 -0.0066 179.9937 -179.9901 0.0102 -0.0291 -179.9951 179.9204 -0.0457 0.0219 -179.9872 -179.9784 0.0125 -0.0042 -179.9952 179.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:1;4;5;6;7;10;13;19;20;21;22;24;26;30;2;3;8;9;11;12;14;15;16;17;18;23;25;27;28;29;31;32/rA:32nC0O0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7033,.9206,-.0054;3.5461,-.748,.2688;4.3879,1.251,-.9168;2.2616,-.766,.1049;1.6302,-.5554,-1.2496;1.405,-1.4547,1.1334;.2085,.0165,-1.1603;1.5941,-1.5587,-1.7088;2.2816,.0534,-1.8819;-.0147,-.8671,1.2055;1.3487,-2.5129,.8278;1.9139,-1.4328,2.1017;-.6796,-.7872,-.1861;-.251,.0295,-2.1549;.2785,1.0568,-.8217;-.6325,-1.4716,1.8789;.0439,.1386,1.6382;-.7487,-1.8143,-.5753;-2.0887,-.2276,-.1051;-3.1895,-1.0068,-.4805;-2.3233,1.0793,.3484;-4.4889,-.5007,-.4071;-3.0273,-2.0225,-.8353;-3.6189,1.5895,.4238;-1.4855,1.7058,.6447;-4.708,.8005,.046;-5.3282,-1.124,-.7045;-3.7785,2.6048,.7775;-5.7177,1.1978,.1042;2.7193,1.3882,.8677;2.5459,2.4633,.8633;2.5928,.8888,1.8173; 0.000000 1.698259 0.000000 1.186811 2.471955 0.000000 2.221534 1.294956 3.103775 0.000000 2.832740 2.452169 3.313453 1.509221 0.000000 3.495837 2.414754 4.519063 1.505299 2.556998 0.000000 3.790071 3.710234 4.364665 2.535422 1.534957 2.976126 0.000000 3.673845 2.894522 4.040676 2.088910 1.103974 2.850470 2.168370 0.000000 2.508897 2.620394 2.608130 2.149210 1.093031 3.483493 2.195325 1.761034 0.000000 4.299550 3.683886 5.326728 2.530514 2.971601 1.538240 2.535304 3.400007 3.956299 0.000000 4.245873 2.873314 5.142766 2.099463 2.868232 1.102925 3.413295 2.721312 3.846903 2.170291 0.000000 3.630529 2.548098 4.736636 2.133749 3.475861 1.094032 3.955953 3.826016 4.267681 2.200618 1.763155 0.000000 4.707332 4.250226 5.510684 2.955650 2.553361 2.555831 1.543964 2.843130 3.514341 1.544334 2.849522 3.518064 0.000000 4.588090 4.571202 4.954177 3.471678 2.168012 3.969641 1.095648 2.474949 2.547307 3.485945 4.233090 4.994327 2.174109 0.000000 3.523401 3.888903 4.115076 2.848551 2.146941 3.376285 1.096259 3.059176 2.478536 2.810180 4.075438 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IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=706935188. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 1.25D-14 1.01D-09 XBig12= 2.17D-01 2.62D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.25D-14 1.01D-09 XBig12= 1.10D-01 1.31D-01. 93 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 2.36D-03 7.11D-03. 93 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 9.70D-06 3.84D-04. 93 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 1.47D-08 1.63D-05. 78 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 1.60D-11 4.18D-07. 5 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 1.11D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 548 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 8 8 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 1 1 -0.008955258 -0.002376946 0.008325801 0.003970822 0.001644887 -0.000680089 0.005384223 0.002085889 -0.005726208 -0.005329985 -0.003767862 -0.000739016 0.000370408 -0.000054389 0.000478833 0.000864473 0.000456814 -0.000081023 -0.000198306 0.000324669 0.000290634 0.000117307 0.000151122 0.000818468 -0.000499639 0.000249626 -0.000408235 -0.000187429 0.000673880 -0.000116628 0.000155775 0.000448908 -0.000646580 -0.000438799 0.000296185 0.000252933 0.000524458 -0.001470324 -0.000252820 0.000492927 -0.000231617 -0.000231147 -0.000206018 0.000367317 0.000071010 0.000512973 -0.000400436 -0.000016194 0.000051953 0.000169615 0.000141565 0.000019963 0.000601578 0.000186175 0.001129494 -0.000039539 -0.000027042 0.000054287 -0.000929219 -0.000378166 0.000553097 0.000673061 0.000246312 -0.000486121 -0.000337491 -0.000157402 0.000019963 0.000015524 0.000019347 -0.000142753 0.000563777 0.000193919 0.000122531 -0.000093980 0.000010651 -0.000842563 0.000336945 0.000029376 -0.000186204 -0.000121215 -0.000047785 -0.000040631 0.000208616 0.000076514 -0.000228603 0.000075331 0.000020962 0.004582056 0.000203139 -0.001602292 -0.000243234 0.000629148 -0.000124585 -0.000941165 -0.000353011 0.000072713 0.008955258 0.001829970 7 -693.552476446 PT3464.400S 2026-05-20T00:20:33.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 10 13 19 20 21 22 24 26 30 C O O C C C C C C C C C C C C C 0.507899 -0.522924 -0.443989 0.425565 0.038473 0.027751 0.044564 0.042905 -0.042129 0.170808 -0.071259 -0.051854 -0.000192 -0.003514 -0.003646 -0.118457 -0.00000 -19.17524 -19.13803 -10.30195 -10.30007 -10.19648 -10.19456 -10.19263 -10.19188 -10.18752 -10.18576 -10.18556 -10.18421 -10.18420 -10.18378 -10.18347 -10.17586 -1.08034 -1.03147 -0.85695 -0.83223 -0.76737 -0.75730 -0.73876 -0.73356 -0.70888 -0.63280 -0.61683 -0.59897 -0.57293 -0.55146 -0.52932 -0.51025 -0.49293 -0.47637 -0.46282 -0.45919 -0.44327 -0.43916 -0.43472 -0.42416 -0.42038 -0.41228 -0.39743 -0.39421 -0.38433 -0.36784 -0.36656 -0.36018 -0.35146 -0.34293 -0.33088 -0.32441 -0.31382 -0.30470 -0.26714 -0.24748 -0.23923 -0.21550 -0.05885 0.00056 0.00304 0.04451 0.09336 0.09749 0.10246 0.11390 0.12953 0.14264 0.15221 0.15319 0.15617 0.17412 0.17722 0.17890 0.18126 0.18314 0.19057 0.19604 0.20466 0.21472 0.23159 0.24271 0.24581 0.25034 0.28184 0.28542 0.29963 0.30771 0.31533 0.32089 0.34144 0.35069 0.36013 0.38092 0.47189 0.50753 0.51259 0.53101 0.53291 0.54085 0.54341 0.55163 0.55839 0.56661 0.57133 0.58846 0.59998 0.60201 0.60859 0.61052 0.61490 0.62127 0.62546 0.64031 0.64677 0.65379 0.66502 0.67688 0.68280 0.69689 0.70824 0.72399 0.73746 0.75001 0.77311 0.77749 0.79291 0.81970 0.83065 0.83635 0.84447 0.84599 0.85792 0.86060 0.86190 0.86770 0.88308 0.89025 0.89874 0.90275 0.90999 0.92108 0.93312 0.93758 0.94480 0.95874 0.96539 0.98279 0.98721 0.99214 1.00277 1.02496 1.05035 1.07063 1.09348 1.10927 1.12400 1.14197 1.17119 1.18695 1.19444 1.21878 1.22481 1.26169 1.28984 1.32776 1.34466 1.35952 1.36209 1.39921 1.42572 1.43555 1.43944 1.46956 1.48143 1.48981 1.49620 1.50996 1.51938 1.58219 1.62579 1.64605 1.65726 1.66813 1.68904 1.72416 1.72842 1.75836 1.79085 1.80041 1.81305 1.81881 1.82911 1.83554 1.85869 1.87363 1.88247 1.90586 1.93071 1.93535 1.94466 1.95515 1.97823 1.98082 1.98907 1.99714 2.03796 2.04300 2.06270 2.08498 2.10431 2.12128 2.12842 2.13719 2.14555 2.15476 2.16812 2.18499 2.21324 2.24341 2.26748 2.28861 2.30688 2.31282 2.31560 2.33459 2.36607 2.41901 2.43315 2.44463 2.45117 2.45633 2.48303 2.54191 2.55326 2.58967 2.61790 2.63310 2.65312 2.67270 2.69151 2.71188 2.71968 2.73575 2.75461 2.76646 2.77011 2.81114 2.81933 2.94109 2.95753 2.97808 3.00898 3.07967 3.12401 3.41223 4.05459 4.09380 4.12001 4.13858 4.17453 4.19577 4.26154 4.26867 4.31255 4.33800 4.40712 4.54589 4.56377 4.61663 4.65142 4.72062 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 22 23 24 25 26 27 28 29 30 31 32 C O O C C C C H H C H H C H H H H H C C C C H C H C H H H C H H 0.516473 -0.507813 -0.473527 0.422775 -0.326230 -0.340516 -0.266600 0.185675 0.186369 -0.272936 0.195233 0.180364 -0.182760 0.155076 0.159254 0.157384 0.161418 0.141750 0.169970 -0.215710 -0.203146 -0.150148 0.145029 -0.153845 0.152161 -0.152842 0.150119 0.150639 0.149801 -0.480597 0.161138 0.186043 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 269.387 15.749 270.352 -10.678 29.744 166.424 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1269 -2.5686 1.3661 5.8949 -120.6356 -87.8967 -93.8422 -6.1774 6.5810 4.1962 -19.8441 12.8948 6.9493 -6.1774 6.5810 4.1962 -161.4831 -4.8444 0.3737 -5.9815 -20.8482 22.7482 16.2712 -6.6926 4.1968 1.4423 -5321.0023 -670.8814 -458.2657 -126.6480 146.2834 -17.6112 11.5365 -2.8820 -7.4304 -935.2198 -965.1875 -196.9723 72.4355 1.6408 -7.0487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -693.5524764 9.543E-9 2.354E-6 -14.7486975,9.4398878,5.3088097,-4.7308475,4.7735299,3.2133381 C01 [X(C14H16O2)] -2.0161343 -1.0244675 0.5142359 0.000007529 -0.000005339 -0.000010498 0.000001085 0.000001966 0.000000383 -0.000005253 -0.000004131 0.000002346 -0.000002553 -0.000000860 0.000000035 -0.000000575 -0.000003303 -0.000001156 0.000000135 0.000004042 0.000000561 -0.000000908 -0.000001809 -0.000000255 -0.000002763 -0.000002806 0.000000501 -0.000000986 -0.000004217 -0.000001499 0.000000830 0.000000638 0.000000731 -0.000000399 0.000000375 0.000002065 0.000001282 0.000003174 0.000001406 -0.000000788 -0.000001366 0.000000655 -0.000000967 -0.000003074 -0.000000078 0.000000251 -0.000001381 -0.000002084 0.000000199 0.000002590 0.000001946 0.000000430 0.000003061 -0.000000283 -0.000000891 -0.000000381 0.000002145 -0.000000284 0.000000739 0.000001095 -0.000001021 0.000000756 0.000002881 0.000000649 0.000001933 -0.000000265 -0.000000244 0.000001136 0.000002389 -0.000001104 -0.000000113 0.000004019 0.000001055 0.000001864 -0.000000634 0.000000879 0.000000218 -0.000001719 0.000000590 0.000002358 0.000001060 -0.000000885 0.000001406 0.000003708 0.000001457 0.000002679 -0.000001921 0.000000617 0.000002619 0.000000865 -0.000001141 -0.000002898 -0.000001923 0.000001890 -0.000000588 -0.000004366 0.000001883 0.000000713 -0.000002111 200.14859999999993 AuxInfo=1/0/N:1;4;5;6;7;10;13;19;20;21;22;24;26;30;2;3;8;9;11;12;14;15;16;17;18;23;25;27;28;29;31;32/rA:32nC0O0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7305,.8743,.0002;3.5362,-.7226,.2781;4.4605,1.19,-.8961;2.2458,-.7679,.1038;1.6209,-.5469,-1.2452;1.402,-1.454,1.1336;.197,.0204,-1.1554;1.5836,-1.5507,-1.703;2.2693,.0646,-1.8778;-.0197,-.8679,1.2077;1.345,-2.5114,.8255;1.9098,-1.428,2.1021;-.6863,-.79,-.1825;-.2564,.028,-2.1526;.2609,1.0617,-.8173;-.6287,-1.4798,1.8819;.038,.1367,1.6432;-.7524,-1.8154,-.5734;-2.0969,-.2329,-.1011;-3.1951,-1.0089,-.4946;-2.3363,1.0689,.3674;-4.4963,-.5045,-.4238;-3.0293,-2.0197,-.8611;-3.634,1.5769,.4404;-1.5008,1.6917,.6773;-4.7205,.7913,.0447;-5.3331,-1.1251,-.7348;-3.7972,2.5876,.8061;-5.7314,1.1867,.1013;2.7781,1.429,.851;2.6629,2.5113,.8241;2.5541,.9405,1.7889; Gaussian 16 GINC-A2 ERMJ26 TS2 Carbene ES64L-G16RevC.01 90 C1[X(C14H16O2)] RB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:1;4;5;6;7;10;13;19;20;21;22;24;26;30;2;3;8;9;11;12;14;15;16;17;18;23;25;27;28;29;31;32/rA:32nC0O0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7305,.8743,.0002;3.5362,-.7226,.2781;4.4605,1.19,-.8961;2.2458,-.7679,.1038;1.6209,-.5469,-1.2452;1.402,-1.454,1.1336;.197,.0204,-1.1554;1.5836,-1.5507,-1.703;2.2693,.0646,-1.8778;-.0197,-.8679,1.2077;1.345,-2.5114,.8255;1.9098,-1.428,2.1021;-.6863,-.79,-.1825;-.2564,.028,-2.1526;.2609,1.0617,-.8173;-.6287,-1.4798,1.8819;.038,.1367,1.6432;-.7524,-1.8154,-.5734;-2.0969,-.2329,-.1011;-3.1951,-1.0089,-.4946;-2.3363,1.0689,.3674;-4.4963,-.5045,-.4238;-3.0293,-2.0197,-.8611;-3.634,1.5769,.4404;-1.5008,1.6917,.6773;-4.7205,.7913,.0447;-5.3331,-1.1251,-.7348;-3.7972,2.5876,.8061;-5.7314,1.1867,.1013;2.7781,1.429,.851;2.6629,2.5113,.8241;2.5541,.9405,1.789; TS2 Carbene Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 4 4 5 5 5 6 6 6 7 7 7 10 10 10 13 13 19 19 20 20 21 21 22 22 24 24 26 30 30 2 3 30 4 5 6 7 8 9 10 11 12 13 14 15 13 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 31 32 1.6325 1.1983 1.3923 1.3029 1.5031 1.4978 1.5353 1.1039 1.0929 1.5395 1.1029 1.0938 1.5439 1.0955 1.0967 1.5438 1.0954 1.0964 1.0993 1.5188 1.4011 1.4041 1.3974 1.088 1.3955 1.0873 1.3961 1.0872 1.3979 1.0872 1.0869 1.0887 1.0811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 3 1 2 2 5 4 4 4 7 7 8 4 4 4 10 10 11 5 5 5 13 13 14 6 6 6 13 13 16 7 7 7 10 10 18 13 13 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 31 1 1 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 3 30 30 4 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 13 16 17 16 17 17 10 18 19 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 32 117.2294 101.7902 140.2431 97.4183 121.7863 118.8086 116.7598 112.7904 104.6222 110.7982 109.2051 112.1711 106.7875 112.2671 106.0307 109.6545 109.3152 112.1525 107.1075 111.937 109.4612 108.3533 109.9022 109.7241 107.3417 112.004 109.2929 108.6262 110.0149 109.5239 107.2524 110.2934 107.4522 111.8746 107.4037 111.7988 107.7849 120.6467 121.0911 118.2621 121.0507 119.3256 119.6237 120.9021 119.6806 119.4172 120.1028 119.7509 120.1462 120.2252 119.7099 120.065 119.457 120.2934 120.2497 116.9612 119.4623 116.6613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3 30 2 2 3 3 1 1 2 2 2 6 6 6 2 2 2 5 5 5 4 4 4 8 8 8 9 9 9 4 4 4 11 11 11 12 12 12 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 7 7 10 10 18 18 13 13 21 21 13 13 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 2 2 30 30 30 30 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 4 4 31 32 31 32 5 6 7 8 9 7 8 9 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 13 16 17 13 16 17 13 16 17 10 18 19 10 18 19 10 18 19 7 18 19 7 18 19 7 18 19 20 21 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 -120.9424 51.2031 -177.0703 32.9835 -8.0233 -157.9695 68.0422 -130.9937 -152.2873 89.1337 -25.5994 46.38 -72.199 173.0678 151.4508 -89.2396 26.0771 -46.6382 72.6713 -172.012 -50.0106 -172.1201 71.1169 65.8586 -56.2508 -173.0138 -175.9633 61.9272 -54.8358 50.9144 173.0942 -70.1889 -66.4544 55.7255 172.4423 174.9092 -62.9109 53.806 55.244 -61.5341 -179.6492 177.1009 60.3228 -57.7923 -65.0877 178.1341 60.019 -55.8008 61.0075 179.0493 -177.5676 -60.7593 57.2825 64.7827 -178.409 -60.3673 117.7968 -62.1528 -117.9334 62.117 -0.1197 179.9307 -179.9768 0.0067 -0.0258 179.9577 179.9944 0.0451 0.0436 -179.9057 -0.0066 179.9937 -179.9901 0.0102 -0.0291 -179.9951 179.9204 -0.0457 0.0219 -179.9872 -179.9784 0.0125 -0.0042 -179.9952 179.9617 -0.0293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.06835 0.00137 0.00409 0.00506 0.00585 0.01456 0.01626 0.01730 0.01767 0.01792 0.01917 0.02156 0.02380 0.02407 0.02471 0.02650 0.02777 0.02877 0.03002 0.03764 0.03835 0.04061 0.04068 0.04256 0.04532 0.04797 0.04882 0.05055 0.05355 0.05923 0.06433 0.06985 0.07595 0.07755 0.07826 0.08294 0.08605 0.08846 0.11055 0.11190 0.11443 0.11716 0.12131 0.12446 0.12487 0.12916 0.13005 0.17028 0.18060 0.18904 0.19203 0.19423 0.20041 0.20324 0.21342 0.21705 0.22425 0.24855 0.24904 0.25423 0.28177 0.28628 0.28960 0.29468 0.30987 0.31276 0.32390 0.32660 0.32939 0.33351 0.33470 0.34069 0.34184 0.34457 0.34744 0.35639 0.35934 0.35966 0.36001 0.36036 0.36181 0.37788 0.41617 0.41995 0.46956 0.47104 0.50684 0.50918 0.65618 0.89258 R1 D4 A4 D3 R4 1 0.63842 -0.32273 0.27674 -0.24648 -0.23118 D2 D7 A1 A3 R3 Angle between quadratic step and forces= 80.91 degrees. 1 2 0.00018354 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.08490 2.26444 2.63112 2.46212 2.84043 2.83042 2.90135 2.08614 2.06531 2.90929 2.08408 2.06701 2.91756 2.07019 2.07248 2.91728 2.07003 2.07198 2.07740 2.87004 2.64764 2.65329 2.64069 2.05594 2.63708 2.05461 2.63819 2.05456 2.64166 2.05455 2.05399 2.05740 2.04293 2.04604 1.77657 2.44770 1.70027 2.12557 2.07360 2.03784 1.96856 1.82600 1.93379 1.90599 1.95776 1.86379 1.95943 1.85058 1.91383 1.90791 1.95743 1.86938 1.95367 1.91046 1.89112 1.91816 1.91505 1.87347 1.95484 1.90752 1.89589 1.92012 1.91155 1.87191 1.92498 1.87539 1.95258 1.87455 1.95126 1.88120 2.10568 2.11344 2.06406 2.11273 2.08262 2.08783 2.11014 2.08882 2.08422 2.09619 2.09005 2.09695 2.09833 2.08933 2.09553 2.08492 2.09952 2.09875 2.04136 2.08501 2.03612 -2.11084 0.89366 -3.09046 0.57567 -0.14003 -2.75709 1.18756 -2.28627 -2.65791 1.55568 -0.44679 0.80948 -1.26011 3.02060 2.64332 -1.55753 0.45513 -0.81399 1.26835 -3.00218 -0.87285 -3.00406 1.24122 1.14945 -0.98176 -3.01966 -3.07114 1.08083 -0.95706 0.88862 3.02106 -1.22503 -1.15985 0.97259 3.00969 3.05274 -1.09800 0.93909 0.96419 -1.07397 -3.13547 3.09099 1.05283 -1.00867 -1.13600 3.10903 1.04753 -0.97391 1.06478 3.12500 -3.09914 -1.06045 0.99977 1.13067 -3.11382 -1.05361 2.05594 -1.08477 -2.05833 1.08415 -0.00209 3.14038 -3.14119 0.00012 -0.00045 3.14085 3.14149 0.00079 0.00076 -3.13995 -0.00012 3.14148 -3.14142 0.00018 -0.00051 -3.14151 3.14020 -0.00080 0.00038 -3.14137 -3.14122 0.00022 -0.00007 -3.14151 3.14092 -0.00051 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00007 0.00007 -0.00007 -0.00006 -0.00008 -0.00006 0.00005 0.00009 -0.00008 -0.00006 -0.00005 -0.00011 -0.00009 -0.00008 0.00010 0.00011 0.00009 0.00013 0.00014 0.00012 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 0.00007 0.00007 0.00007 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 -0.00005 -0.00005 -0.00003 -0.00005 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00025 -0.00021 -0.00027 -0.00023 -0.00024 -0.00020 0.00005 0.00004 0.00000 -0.00000 -0.00004 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00007 0.00007 -0.00007 -0.00006 -0.00008 -0.00006 0.00005 0.00009 -0.00008 -0.00006 -0.00005 -0.00011 -0.00009 -0.00008 0.00010 0.00011 0.00009 0.00013 0.00014 0.00012 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 0.00007 0.00007 0.00007 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 -0.00005 -0.00005 -0.00003 -0.00005 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00025 -0.00021 -0.00027 -0.00023 -0.00024 -0.00020 0.00005 0.00004 0.00000 -0.00000 -0.00004 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.08498 2.26443 2.63111 2.46210 2.84044 2.83041 2.90134 2.08614 2.06531 2.90928 2.08409 2.06701 2.91756 2.07019 2.07249 2.91727 2.07003 2.07198 2.07740 2.87004 2.64764 2.65329 2.64069 2.05594 2.63707 2.05460 2.63819 2.05456 2.64166 2.05455 2.05399 2.05740 2.04293 2.04603 1.77656 2.44773 1.70026 2.12556 2.07359 2.03787 1.96858 1.82600 1.93379 1.90597 1.95777 1.86379 1.95946 1.85057 1.91381 1.90792 1.95743 1.86938 1.95366 1.91045 1.89114 1.91816 1.91504 1.87347 1.95484 1.90752 1.89588 1.92013 1.91155 1.87191 1.92496 1.87539 1.95257 1.87456 1.95128 1.88120 2.10568 2.11344 2.06406 2.11273 2.08262 2.08783 2.11014 2.08881 2.08423 2.09619 2.09005 2.09695 2.09832 2.08933 2.09553 2.08492 2.09951 2.09875 2.04135 2.08502 2.03612 -2.11078 0.89373 -3.09053 0.57561 -0.14011 -2.75715 1.18761 -2.28618 -2.65799 1.55561 -0.44685 0.80938 -1.26020 3.02052 2.64342 -1.55741 0.45522 -0.81386 1.26849 -3.00206 -0.87285 -3.00405 1.24123 1.14945 -0.98176 -3.01966 -3.07115 1.08083 -0.95708 0.88858 3.02103 -1.22506 -1.15989 0.97256 3.00965 3.05269 -1.09804 0.93905 0.96426 -1.07391 -3.13540 3.09105 1.05289 -1.00861 -1.13594 3.10908 1.04759 -0.97396 1.06473 3.12497 -3.09919 -1.06051 0.99973 1.13061 -3.11389 -1.05365 2.05569 -1.08498 -2.05860 1.08392 -0.00233 3.14018 -3.14114 0.00016 -0.00045 3.14085 3.14145 0.00074 0.00076 -3.13995 -0.00012 3.14148 -3.14142 0.00018 -0.00051 -3.14151 3.14020 -0.00080 0.00038 -3.14137 -3.14122 0.00022 -0.00007 -3.14151 3.14092 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000824 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.163296e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 4 4 5 5 5 6 6 6 7 7 7 10 10 10 13 13 19 19 20 20 21 21 22 22 24 24 26 30 30 2 3 30 4 5 6 7 8 9 10 11 12 13 14 15 13 16 17 18 19 20 21 22 23 24 25 26 27 26 28 29 31 32 1.6325 1.1983 1.3923 1.3029 1.5031 1.4978 1.5353 1.1039 1.0929 1.5395 1.1029 1.0938 1.5439 1.0955 1.0967 1.5438 1.0954 1.0964 1.0993 1.5188 1.4011 1.4041 1.3974 1.088 1.3955 1.0873 1.3961 1.0872 1.3979 1.0872 1.0869 1.0887 1.0811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 3 1 2 2 5 4 4 4 7 7 8 4 4 4 10 10 11 5 5 5 13 13 14 6 6 6 13 13 16 7 7 7 10 10 18 13 13 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 31 1 1 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 3 30 30 4 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 13 16 17 16 17 17 10 18 19 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 32 117.2294 101.7902 140.2431 97.4183 121.7863 118.8086 116.7598 112.7904 104.6222 110.7982 109.2051 112.1711 106.7875 112.2671 106.0307 109.6545 109.3152 112.1525 107.1075 111.937 109.4612 108.3533 109.9022 109.7241 107.3417 112.004 109.2929 108.6262 110.0149 109.5239 107.2524 110.2934 107.4522 111.8746 107.4037 111.7988 107.7849 120.6467 121.0911 118.2621 121.0507 119.3256 119.6237 120.9021 119.6806 119.4172 120.1028 119.7509 120.1462 120.2252 119.7099 120.065 119.457 120.2934 120.2497 116.9612 119.4623 116.6613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3 30 2 2 3 3 1 1 2 2 2 6 6 6 2 2 2 5 5 5 4 4 4 8 8 8 9 9 9 4 4 4 11 11 11 12 12 12 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 7 7 10 10 18 18 13 13 21 21 13 13 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 2 2 30 30 30 30 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 4 4 31 32 31 32 5 6 7 8 9 7 8 9 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 13 16 17 13 16 17 13 16 17 10 18 19 10 18 19 10 18 19 7 18 19 7 18 19 7 18 19 20 21 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 -120.9424 51.2031 -177.0703 32.9835 -8.0233 -157.9695 68.0422 -130.9937 -152.2873 89.1337 -25.5994 46.38 -72.199 173.0678 151.4508 -89.2396 26.0771 -46.6382 72.6713 -172.012 -50.0106 -172.1201 71.1169 65.8586 -56.2508 -173.0138 -175.9633 61.9272 -54.8358 50.9144 173.0942 -70.1889 -66.4544 55.7255 172.4423 174.9092 -62.9109 53.806 55.244 -61.5341 -179.6492 177.1009 60.3228 -57.7923 -65.0877 178.1341 60.019 -55.8008 61.0075 179.0493 -177.5676 -60.7593 57.2825 64.7827 -178.409 -60.3673 117.7968 -62.1528 -117.9334 62.117 -0.1197 179.9307 -179.9768 0.0067 -0.0258 179.9577 179.9944 0.0451 0.0436 -179.9057 -0.0066 179.9937 -179.9901 0.0102 -0.0291 -179.9951 179.9204 -0.0457 0.0219 -179.9872 -179.9784 0.0125 -0.0042 -179.9952 179.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d) (6D, 7F) 272 A 272 A 272 512 272 58 58 1055.8790300641 32 32 32 1.00e+00 60 F 0.000000 1.632461 0.000000 1.198290 2.427124 0.000000 2.216234 1.302896 3.120545 0.000000 2.832163 2.453565 3.346926 1.503093 0.000000 3.482438 2.412816 4.523800 1.497791 2.555383 0.000000 3.814412 3.709037 4.428588 2.530686 1.535326 2.977473 0.000000 3.659299 2.902272 4.054498 2.077435 1.103937 2.844091 2.165868 0.000000 2.513471 2.621610 2.651723 2.149504 1.092917 3.482428 2.195028 1.763542 0.000000 4.307756 3.678231 5.360275 2.522112 2.968417 1.539529 2.533791 3.392496 3.953394 0.000000 4.223042 2.881074 5.135158 2.090926 2.867639 1.102850 3.413428 2.715307 3.846793 2.170166 0.000000 3.610166 2.543541 4.727454 2.131168 3.473414 1.093812 3.955057 3.821004 4.265772 2.199210 1.767035 0.000000 4.723530 4.248134 5.560556 2.946191 2.551856 2.556219 1.543906 2.836090 3.512890 1.543756 2.847021 3.516581 0.000000 4.609352 4.566818 5.017819 3.462068 2.162888 3.968129 1.095498 2.465861 2.540895 3.485713 4.228718 4.991474 2.176071 0.000000 3.569547 3.887358 4.202333 2.852365 2.149507 3.381912 1.096711 3.059274 2.480455 2.811193 4.079379 4.176208 2.174699 1.766103 0.000000 5.299551 4.526828 6.383193 3.454207 3.963610 2.164361 3.486733 4.213187 4.991908 1.095413 2.464954 2.548618 2.177311 4.323068 3.812664 0.000000 4.108312 3.852209 5.207329 2.839510 3.363962 2.156529 2.805521 4.053853 4.169140 1.096445 3.064238 2.482480 2.171805 3.808750 2.638102 1.764808 0.000000 5.259203 4.506780 6.025809 3.247286 2.773619 2.772325 2.147131 2.608255 3.790313 2.146361 2.615385 3.794112 1.099313 2.477504 3.060074 2.481153 3.057549 0.000000 5.932468 5.667027 6.756899 4.380322 3.902482 3.906147 2.537230 4.224785 4.723185 2.535969 4.230480 4.726109 1.518760 2.768327 2.783504 2.764520 2.781540 2.129568 0.000000 7.194048 6.781527 7.975203 5.478997 4.895954 4.897194 3.605865 4.958810 5.738015 3.605697 4.961133 5.742686 2.537517 3.529794 4.041660 3.529247 4.041690 2.573620 1.401072 0.000000 6.081054 6.140370 6.914354 4.943631 4.568468 4.574642 3.136248 5.149270 5.221234 3.134362 5.155647 5.222412 2.545662 3.429209 2.854659 3.421308 2.852042 3.422418 1.404060 2.407766 0.000000 8.352354 8.066114 9.127973 6.767909 6.172308 6.173950 4.778984 6.300575 6.943502 4.778550 6.301581 6.947787 3.828302 4.609697 5.023877 4.607117 5.024316 3.969661 2.436269 1.397392 2.786953 0.000000 7.403496 6.788679 8.148660 5.506804 4.892981 4.892378 3.828570 4.712533 5.783894 3.829430 4.713909 5.790097 2.731673 3.681044 4.508067 3.684823 4.508866 2.304118 2.154014 1.087957 3.395394 2.153910 0.000000 7.411037 7.531668 8.213239 6.339075 5.913182 5.918487 4.432381 6.449798 6.519969 4.430500 6.453938 6.521112 3.831327 4.531040 4.125206 4.522496 4.123657 4.564989 2.435421 2.784399 1.395480 2.413008 3.872345 0.000000 5.337907 5.599977 6.185849 4.518398 4.295639 4.304664 3.005778 5.068838 4.836298 3.004441 5.078078 4.836848 2.749856 3.510632 2.394636 3.502851 2.391424 3.797913 2.159931 3.396608 1.087251 3.874159 4.298569 2.149397 0.000000 8.451556 8.397639 9.237733 7.138975 6.608219 6.611582 5.120260 6.948553 7.285735 5.118982 6.950465 7.288354 4.339025 5.033769 5.062674 5.027543 5.062346 4.787853 2.820274 2.420463 2.421883 1.396072 3.403365 1.397905 3.402573 0.000000 9.310601 8.936076 10.064864 7.633583 6.996697 6.997246 5.663219 6.997186 7.779413 5.663265 6.996737 7.784601 4.691491 5.395644 6.006854 5.394816 6.007991 4.635319 3.416294 2.154667 3.874150 1.087225 2.474686 3.401275 4.961371 2.157690 0.000000 7.762177 8.063206 8.546400 6.947744 6.587039 6.593478 5.137334 7.237077 7.097293 5.135345 7.241764 7.097542 4.697186 5.276606 4.629464 5.266920 4.627786 5.528180 3.416078 3.871598 2.152507 3.400439 4.959551 1.087222 2.468338 2.158473 4.303249 0.000000 9.467634 9.463925 10.240647 8.213231 7.673020 7.676263 6.171410 8.016187 8.317916 6.170077 8.017274 8.320373 5.425952 6.033085 6.063612 6.026448 6.063511 5.853102 3.907201 3.407143 3.407546 2.159002 4.302181 2.160190 4.299432 1.086927 2.490362 2.490144 0.000000 1.392328 2.352095 2.437152 2.380793 3.104416 3.207111 3.559711 4.102249 3.093000 3.637397 4.193012 3.237609 4.242027 4.493599 3.042108 4.596830 3.131488 5.001928 5.237737 6.590352 5.149880 7.634229 6.967860 6.426966 4.290495 7.568784 8.650476 6.676761 8.545952 0.000000 2.120959 3.393955 2.817140 3.383233 3.836749 4.172494 4.025393 4.904233 3.666287 4.331583 5.192747 4.209391 4.809371 4.852850 3.250452 5.280460 3.633225 5.686634 5.571588 6.960390 5.223240 7.868175 7.468065 6.377480 4.246200 7.621134 8.921395 6.460625 8.528950 1.088732 0.000000 2.141953 2.452141 3.302435 2.419377 3.505614 2.736832 3.882146 4.397898 3.780646 3.198758 3.782258 2.474461 4.169111 4.926150 3.473594 3.999584 2.645372 4.909970 5.155611 6.485911 5.094449 7.529440 6.852688 6.365218 4.271071 7.482276 8.534859 6.634573 8.459216 1.081070 1.846705 0.000000 C14H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:1;4;5;6;7;10;13;19;20;21;22;24;26;30;2;3;8;9;11;12;14;15;16;17;18;23;25;27;28;29;31;32/rA:32nC0O0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7291,.8729,-.0236;3.5328,-.7175,.2883;4.4588,1.1685,-.927;2.2423,-.7647,.1159;1.6165,-.5715,-1.237;1.3984,-1.4277,1.1608;.1935,-.0005,-1.158;1.5775,-1.5848,-1.6733;2.2652,.0256,-1.8829;-.0224,-.8382,1.2235;1.3397,-2.4913,.8751;1.907,-1.3818,2.128;-.6902,-.7889,-.1675;-.2608,-.0134,-2.1548;.259,1.0477,-.8422;-.6318,-1.4348,1.911;.0369,.1754,1.6376;-.7579,-1.8222,-.5365;-2.0999,-.2282,-.0969;-3.1994,-1.0109,-.4729;-2.3372,1.0835,.3441;-4.5,-.5034,-.4118;-3.0353,-2.0295,-.818;-3.6341,1.5947,.4073;-1.5006,1.7116,.6401;-4.722,.8024,.0293;-5.3379,-1.1293,-.7089;-3.7957,2.6132,.7517;-5.7324,1.2003,.0783;2.7781,1.4469,.8159;2.6644,2.5285,.7662;2.5542,.9786,1.7642; 1.4222603 0.2460137 0.2350734 1 -693.552476446 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=706935188. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.25D-14 1.01D-09 XBig12= 2.11D+02 8.40D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.25D-14 1.01D-09 XBig12= 3.55D+01 1.57D+00. 96 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 2.75D-01 5.30D-02. 96 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 9.39D-04 2.42D-03. 96 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 1.21D-06 9.70D-05. 76 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 1.21D-09 2.95D-06. 6 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 8.51D-13 7.67D-08. 2 vectors produced by pass 7 Test12= 1.25D-14 1.01D-09 XBig12= 5.89D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.56D-15 Solved reduced A of dimension 564 with 99 vectors. Isotropic polarizability for W= 0.000000 194.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1945.800S 2026-05-20T00:22:36.000 -19.17524 -19.13803 -10.30195 -10.30007 -10.19648 -10.19456 -10.19263 -10.19188 -10.18752 -10.18576 -10.18556 -10.18421 -10.18420 -10.18378 -10.18347 -10.17586 -1.08034 -1.03147 -0.85695 -0.83223 -0.76737 -0.75730 -0.73876 -0.73356 -0.70888 -0.63280 -0.61683 -0.59897 -0.57293 -0.55146 -0.52932 -0.51025 -0.49293 -0.47637 -0.46282 -0.45919 -0.44327 -0.43916 -0.43472 -0.42416 -0.42038 -0.41228 -0.39743 -0.39421 -0.38433 -0.36784 -0.36656 -0.36018 -0.35146 -0.34293 -0.33088 -0.32441 -0.31382 -0.30470 -0.26714 -0.24748 -0.23923 -0.21550 -0.05885 0.00056 0.00304 0.04451 0.09336 0.09749 0.10246 0.11390 0.12953 0.14264 0.15221 0.15319 0.15617 0.17412 0.17722 0.17890 0.18126 0.18314 0.19057 0.19604 0.20466 0.21472 0.23159 0.24271 0.24581 0.25034 0.28184 0.28542 0.29963 0.30771 0.31533 0.32089 0.34144 0.35069 0.36013 0.38092 0.47189 0.50753 0.51259 0.53101 0.53291 0.54085 0.54341 0.55163 0.55839 0.56661 0.57133 0.58846 0.59998 0.60201 0.60859 0.61052 0.61490 0.62127 0.62546 0.64031 0.64677 0.65379 0.66502 0.67688 0.68280 0.69689 0.70824 0.72399 0.73746 0.75001 0.77311 0.77749 0.79291 0.81970 0.83065 0.83635 0.84447 0.84599 0.85792 0.86060 0.86190 0.86770 0.88308 0.89025 0.89874 0.90275 0.90999 0.92108 0.93312 0.93758 0.94480 0.95874 0.96539 0.98279 0.98721 0.99214 1.00277 1.02496 1.05035 1.07063 1.09348 1.10927 1.12400 1.14197 1.17119 1.18695 1.19444 1.21878 1.22481 1.26169 1.28984 1.32776 1.34466 1.35952 1.36209 1.39921 1.42572 1.43555 1.43944 1.46956 1.48143 1.48981 1.49620 1.50996 1.51938 1.58219 1.62579 1.64605 1.65726 1.66813 1.68904 1.72416 1.72842 1.75836 1.79085 1.80041 1.81305 1.81881 1.82911 1.83554 1.85869 1.87363 1.88247 1.90586 1.93071 1.93535 1.94466 1.95515 1.97823 1.98082 1.98907 1.99714 2.03796 2.04300 2.06270 2.08498 2.10431 2.12128 2.12842 2.13719 2.14555 2.15476 2.16812 2.18499 2.21324 2.24341 2.26748 2.28861 2.30688 2.31282 2.31560 2.33459 2.36607 2.41901 2.43315 2.44463 2.45117 2.45633 2.48303 2.54191 2.55326 2.58967 2.61790 2.63310 2.65312 2.67270 2.69151 2.71188 2.71968 2.73575 2.75461 2.76646 2.77011 2.81114 2.81933 2.94109 2.95753 2.97808 3.00898 3.07967 3.12401 3.41223 4.05459 4.09380 4.12001 4.13858 4.17453 4.19577 4.26154 4.26867 4.31255 4.33800 4.40712 4.54589 4.56377 4.61663 4.65142 4.72062 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 22 23 24 25 26 27 28 29 30 31 32 C O O C C C C H H C H H C H H H H H C C C C H C H C H H H C H H 0.516471 -0.507811 -0.473526 0.422775 -0.326230 -0.340516 -0.266600 0.185675 0.186369 -0.272935 0.195233 0.180364 -0.182760 0.155076 0.159254 0.157384 0.161418 0.141750 0.169970 -0.215710 -0.203146 -0.150148 0.145029 -0.153845 0.152161 -0.152842 0.150119 0.150639 0.149801 -0.480597 0.161138 0.186043 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 10 13 19 20 21 22 24 26 30 C O O C C C C C C C C C C C C C 0.516471 -0.507811 -0.473526 0.422775 0.045813 0.035081 0.047730 0.045867 -0.041010 0.169970 -0.070681 -0.050985 -0.000029 -0.003206 -0.003041 -0.133417 0.00000 238.802 15.091 209.687 -1.414 23.804 134.441 272.214 19.311 275.884 -9.852 30.803 165.216 -417.5892 -14.3074 -7.0327 -2.1109 -0.0011 -0.0005 0.0008 29.0692 40.9093 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -417.5891 28.5561 40.7729 79.2194 107.7952 127.2181 137.9978 212.6089 235.1764 275.5221 290.0084 320.5426 362.3407 416.9257 429.8718 475.4290 481.1861 506.6704 533.5976 555.5715 583.5827 633.5165 666.3515 680.2796 713.0090 716.3519 771.9343 777.1595 780.6222 802.9553 841.7067 862.2749 891.5504 923.4732 929.8280 973.0370 976.3440 989.1235 1000.6551 1015.1836 1036.4447 1057.7027 1059.9521 1087.1433 1091.2592 1111.2568 1131.0480 1136.3881 1192.5956 1214.0127 1215.3320 1224.7697 1231.4540 1290.8181 1300.8404 1310.2551 1327.0843 1355.8955 1364.2038 1371.7768 1375.2552 1398.3254 1417.8556 1467.9878 1476.5067 1494.8215 1498.7395 1503.7613 1512.4148 1518.2032 1542.1417 1639.7709 1660.6909 1914.7210 2995.5862 3011.0637 3024.6153 3057.6339 3061.0565 3103.5385 3106.1084 3116.5545 3125.1766 3165.5202 3175.5173 3179.6687 3189.3031 3197.0340 3208.7838 3281.1111 5.2945 3.9745 5.3441 4.8238 5.0788 3.8544 3.5882 2.9049 4.7550 3.5142 3.3442 2.7557 2.8154 2.9643 3.4087 3.2531 2.3889 2.6890 4.6761 3.5563 4.3992 6.4010 2.2245 2.7787 2.4804 1.7778 2.1678 1.9477 1.5006 1.7967 2.2050 1.2484 2.9362 1.4388 1.3733 1.4994 1.9380 2.4406 1.2600 6.1465 2.0580 1.8409 1.6525 1.6166 2.1239 2.0593 2.5292 1.6002 1.0959 1.2085 1.6680 1.5106 2.0153 1.4849 1.5953 1.9288 1.3736 1.3751 2.3602 1.4805 1.5172 1.4859 1.5370 1.1165 1.2607 1.4256 2.0893 1.0937 1.3467 1.4843 2.1999 5.3662 5.5935 11.4270 1.0712 1.0704 1.0834 1.0601 1.0608 1.1043 1.1045 1.0927 1.0905 1.0620 1.0867 1.0872 1.0904 1.0944 1.0981 1.1094 0.5440 0.0019 0.0052 0.0178 0.0348 0.0368 0.0403 0.0774 0.1549 0.1572 0.1657 0.1668 0.2178 0.3036 0.3711 0.4332 0.3259 0.4067 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